Gaussian 09 GINC-KIMIK2021 CBGUSER 000219448 EM64L-G09RevD.01 28-Nov-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 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31476.inp" -scrdir="/scratch/" chk=000219448.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219448 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 16 16 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 9 14 15 5 6 7 26 8 27 28 9 29 30 10 11 12 13 14 31 15 32 16 18 17 19 33 34 20 35 21 36 22 37 23 38 24 39 25 40 24 41 25 42 43 44 1.2144 1.2155 1.36 1.3576 1.5406 1.5406 1.5168 1.1276 1.5129 1.1093 1.119 1.5181 1.1077 1.1112 1.4036 1.4011 1.4957 1.492 1.4017 1.0932 1.4047 1.0861 1.4019 1.4038 1.4023 1.4047 1.0964 1.0962 1.3973 1.0907 1.3971 1.0906 1.3971 1.0929 1.3967 1.0935 1.3994 1.089 1.3994 1.0892 1.3985 1.089 1.3986 1.0891 1.0898 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 5 5 5 6 6 7 4 4 4 8 8 27 4 4 4 9 9 29 4 4 10 1 1 5 2 2 6 7 7 14 7 7 15 8 8 16 9 9 17 3 3 10 3 3 11 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 5 12 12 6 13 13 14 31 31 15 32 32 16 18 18 17 19 19 10 33 33 11 34 34 20 35 35 21 36 36 22 37 37 23 38 38 24 39 39 25 40 40 24 41 41 25 42 42 22 43 43 23 44 44 117.7011 111.3162 109.6648 107.7545 111.7021 108.0221 108.2377 112.4451 110.7481 109.6141 110.1172 108.9944 104.6149 110.8801 110.2045 110.2496 111.6313 108.397 105.3195 118.8773 122.5436 118.5699 122.1956 121.3489 116.4502 120.2229 121.4575 118.3116 119.0697 120.3149 120.6005 118.8658 121.2478 119.8857 122.0265 118.1342 119.8317 122.2004 118.0522 119.7365 122.7979 115.9753 121.2267 122.9881 115.9696 121.0422 119.9225 120.5088 119.5649 119.9677 120.4986 119.531 120.0937 119.4112 120.4939 120.1516 119.3225 120.5247 120.1223 119.8869 119.9906 120.1246 119.9002 119.9751 119.9336 119.9473 120.1183 119.9182 119.9659 120.1149 120.0887 119.9308 119.9801 120.0953 119.9236 119.9807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 15 15 14 14 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 6 6 26 26 4 4 27 27 28 28 4 4 29 29 30 30 4 4 11 11 4 4 10 10 1 1 5 5 2 2 6 6 7 7 31 31 7 7 32 32 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 12 12 35 35 13 13 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 14 14 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 10 33 11 34 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 11 10 11 10 11 1 12 1 12 1 12 2 13 2 13 2 13 14 31 14 31 15 32 15 32 16 18 16 18 17 19 17 19 3 33 3 33 3 34 3 34 20 35 20 35 22 37 22 37 21 36 21 36 23 38 23 38 24 39 24 39 25 40 25 40 24 41 24 41 25 42 25 42 22 43 22 43 23 44 23 44 20 43 20 43 21 44 21 44 -0.4589 179.489 0.394 -179.5521 -153.8676 82.4609 -32.4646 82.0099 -41.6616 -156.5871 -35.5959 -159.2674 85.8071 68.5201 -167.3689 -51.5303 -168.5177 -44.4067 71.4319 -49.5904 74.5206 -169.6409 -91.129 87.7514 144.9739 -36.1458 26.1748 -154.9449 6.3956 -172.7826 130.4176 -48.7606 -115.3605 65.4613 -79.8236 101.1942 156.8831 -22.0991 41.3253 -137.6569 179.7752 1.176 0.8499 -177.7492 -179.7925 -0.1023 -0.9089 178.7813 148.9971 -30.0026 -31.8172 149.1831 154.9437 -23.8531 -26.0873 155.1158 -0.1644 179.8904 178.4306 -1.5146 0.2929 -179.7637 -179.4017 0.5418 -179.6104 -0.3171 -0.6272 178.666 -179.9618 0.4275 1.0158 -178.5949 -179.3 0.0932 -0.5228 178.8703 179.7477 0.1458 0.9201 -178.6817 -0.1094 179.7665 -179.4093 0.4665 -0.1444 179.7266 -179.5434 0.3275 -0.6652 179.6615 178.9413 -0.732 -0.6475 179.7077 178.9496 -0.6953 0.4622 -179.7644 -179.4134 0.36 0.4199 -179.7939 -179.4509 0.3352 -0.0739 -179.8472 179.5988 -0.1745 -0.0231 -179.8091 179.6212 -0.1648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14911 LenP2D= 46262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.27D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00247 0.00358 0.00444 0.00549 0.00758 0.00902 0.01515 0.01671 0.01774 0.02022 0.02040 0.02043 0.02051 0.02062 0.02072 0.02077 0.02081 0.02090 0.02096 0.02097 0.02102 0.02103 0.02106 0.02109 0.02112 0.02116 0.02117 0.02121 0.02123 0.02156 0.02161 0.02206 0.03324 0.03499 0.04108 0.04203 0.04370 0.05030 0.05421 0.05607 0.06099 0.08907 0.09555 0.12744 0.13137 0.15768 0.15918 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16013 0.16033 0.16077 0.16544 0.19596 0.21986 0.22000 0.22003 0.22010 0.22062 0.22580 0.22762 0.22871 0.23262 0.23580 0.23610 0.24144 0.24887 0.25134 0.25248 0.26013 0.28074 0.28711 0.29221 0.29914 0.30840 0.31052 0.31790 0.31849 0.32476 0.32665 0.32816 0.33650 0.33932 0.34088 0.34104 0.34400 0.34456 0.34540 0.34751 0.34815 0.34848 0.34908 0.34917 0.34929 0.34951 0.35251 0.35448 0.36438 0.41232 0.41550 0.41594 0.41750 0.42056 0.43548 0.45060 0.45260 0.45271 0.45382 0.45609 0.45838 0.45857 0.45938 0.46128 0.48172 0.51332 0.52465 0.78460 0.97081 RFO step: Lambda=-1.58569238D-08. 1 2 3 0.00129715 0.00000109 0.00000000 0.00000063 0.00000001 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.39629 2.40189 2.58352 2.58375 2.93474 2.96198 2.89152 2.09006 2.89816 2.09202 2.09769 2.88811 2.08614 2.08710 2.67878 2.68253 2.83778 2.83757 2.67093 2.06818 2.66907 2.07109 2.68651 2.68705 2.68735 2.68877 2.07116 2.07173 2.66656 2.06905 2.66663 2.06932 2.66085 2.06937 2.65992 2.06943 2.67308 2.06990 2.67270 2.06972 2.67673 2.06996 2.67717 2.06997 2.07073 2.07066 2.03215 1.92837 1.94230 1.87022 1.94333 1.90185 1.87508 1.97663 1.92157 1.91404 1.91403 1.88566 1.84710 1.93980 1.90477 1.91726 1.94600 1.86963 1.88531 2.10812 2.13214 2.04281 2.10878 2.10370 2.07055 2.08462 2.10549 2.09229 2.08629 2.09514 2.10150 2.08667 2.11595 2.08056 2.13860 2.06484 2.07971 2.14248 2.06279 2.07789 2.15946 2.01888 2.10484 2.15896 2.01861 2.10561 2.09958 2.10260 2.08095 2.10034 2.10393 2.07892 2.10320 2.06034 2.11964 2.10428 2.05960 2.11930 2.09618 2.09298 2.09402 2.09643 2.09264 2.09411 2.09411 2.09495 2.09413 2.09411 2.09500 2.09407 2.09357 2.09403 2.09558 2.09332 2.09423 2.09563 -0.00217 3.13667 0.00564 -3.13858 -2.74778 1.38552 -0.64005 1.36712 -0.78276 -2.80833 -0.67806 -2.82794 1.42968 1.20093 -2.92901 -0.86506 -2.91456 -0.76132 1.30263 -0.84941 1.30383 -2.91541 -1.76044 1.36380 2.36294 -0.79600 0.28177 -2.87717 0.16428 -2.99631 2.31831 -0.84228 -1.95945 1.16315 -1.63199 1.46738 2.52174 -0.66208 0.46251 -2.72131 3.13250 0.01500 0.00740 -3.11010 -3.12906 0.01734 -0.00421 -3.14099 3.05267 -0.08047 -0.06998 3.08006 3.11505 -0.01765 0.01620 -3.11651 -0.00441 3.14007 3.11299 -0.02571 -0.00246 -3.14130 3.13442 -0.00442 -3.13320 -0.00287 -0.00013 3.13020 3.13808 -0.00304 0.00464 -3.13648 -3.13168 0.00826 0.00095 3.14089 3.13461 -0.00557 0.00157 -3.13861 -0.00435 3.13645 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00024 0.00011 -0.00006 -0.00014 -0.00004 -0.00001 0.00000 0.00010 0.00013 -0.00014 -0.00004 -0.00002 -0.00013 -0.00008 -0.00010 -0.00011 -0.00005 -0.00008 -0.00023 -0.00017 -0.00020 -0.00211 -0.00205 -0.00207 -0.00201 -0.00191 -0.00185 -0.00068 -0.00069 -0.00082 -0.00083 -0.00080 -0.00082 0.00056 0.00055 0.00061 0.00059 0.00039 0.00038 0.00016 0.00020 0.00010 0.00015 -0.00009 -0.00020 -0.00003 -0.00014 0.00075 0.00068 0.00076 0.00070 -0.00042 -0.00038 -0.00041 -0.00037 -0.00008 0.00015 -0.00013 0.00010 -0.00008 0.00009 0.00003 0.00020 -0.00011 -0.00010 -0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00006 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00008 0.00007 0.00007 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00007 0.00010 0.00010 -0.00002 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00000 0.00000 0.00002 0.00001 2.39622 2.40188 2.58351 2.58373 2.93466 2.96217 2.89153 2.09004 2.89810 2.09204 2.09767 2.88808 2.08611 2.08709 2.67876 2.68252 2.83785 2.83760 2.67093 2.06818 2.66908 2.07110 2.68649 2.68706 2.68736 2.68877 2.07116 2.07173 2.66657 2.06905 2.66663 2.06932 2.66085 2.06937 2.65992 2.06943 2.67308 2.06990 2.67270 2.06973 2.67674 2.06996 2.67718 2.06997 2.07073 2.07066 2.03218 1.92837 1.94241 1.87032 1.94316 1.90180 1.87510 1.97656 1.92150 1.91413 1.91402 1.88574 1.84707 1.93962 1.90476 1.91714 1.94614 1.86976 1.88536 2.10819 2.13204 2.04283 2.10879 2.10372 2.07052 2.08463 2.10548 2.09229 2.08628 2.09515 2.10150 2.08666 2.11591 2.08060 2.13865 2.06480 2.07970 2.14251 2.06276 2.07788 2.15945 2.01887 2.10486 2.15895 2.01863 2.10561 2.09958 2.10262 2.08093 2.10034 2.10393 2.07891 2.10321 2.06032 2.11965 2.10428 2.05961 2.11929 2.09619 2.09297 2.09403 2.09643 2.09264 2.09411 2.09411 2.09495 2.09413 2.09411 2.09501 2.09407 2.09356 2.09404 2.09558 2.09332 2.09424 2.09563 -0.00219 3.13643 0.00575 -3.13864 -2.74792 1.38549 -0.64006 1.36712 -0.78265 -2.80820 -0.67820 -2.82798 1.42966 1.20080 -2.92909 -0.86517 -2.91467 -0.76137 1.30255 -0.84964 1.30365 -2.91561 -1.76255 1.36175 2.36087 -0.79801 0.27986 -2.87902 0.16360 -2.99700 2.31750 -0.84311 -1.96025 1.16233 -1.63143 1.46793 2.52234 -0.66149 0.46290 -2.72093 3.13266 0.01520 0.00750 -3.10995 -3.12915 0.01714 -0.00423 -3.14113 3.05342 -0.07979 -0.06922 3.08076 3.11463 -0.01803 0.01579 -3.11688 -0.00450 3.14021 3.11287 -0.02561 -0.00255 -3.14121 3.13445 -0.00422 -3.13331 -0.00297 -0.00017 3.13017 3.13811 -0.00304 0.00461 -3.13654 -3.13164 0.00829 0.00095 3.14089 3.13460 -0.00557 0.00159 -3.13857 -0.00428 3.13652 -3.13476 0.00604 -0.00261 3.13911 3.14062 -0.00085 -0.00458 3.13749 3.13655 -0.00457 -0.00248 3.14012 3.13764 -0.00295 0.00433 -3.13814 -3.13647 0.00425 0.00173 -3.14005 -3.13999 0.00142 0.00010 -3.14062 3.14121 0.00049 0.00081 -3.14060 3.14140 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.007190 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.486378e-08 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 R44 R45 R46 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 8 9 14 15 5 6 7 26 8 27 28 9 29 30 10 11 12 13 14 31 15 32 16 18 17 19 33 34 20 35 21 36 22 37 23 38 24 39 25 40 24 41 25 42 43 44 1.2681 1.271 1.3671 1.3673 1.553 1.5674 1.5301 1.106 1.5336 1.1071 1.11 1.5283 1.1039 1.1044 1.4175 1.4195 1.5017 1.5016 1.4134 1.0944 1.4124 1.096 1.4216 1.4219 1.4221 1.4228 1.096 1.0963 1.4111 1.0949 1.4111 1.095 1.4081 1.0951 1.4076 1.0951 1.4145 1.0953 1.4143 1.0953 1.4165 1.0954 1.4167 1.0954 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 5 5 5 6 6 7 4 4 4 8 8 27 4 4 4 9 9 29 4 4 10 1 1 5 2 2 6 7 7 14 7 7 15 8 8 16 9 9 17 3 3 10 3 3 11 12 12 20 13 13 21 12 12 22 13 13 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 6 7 26 7 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 11 11 5 12 12 6 13 13 14 31 31 15 32 32 16 18 18 17 19 19 10 33 33 11 34 34 20 35 35 21 36 36 22 37 37 23 38 38 24 39 39 25 40 40 24 41 41 25 42 42 22 43 43 23 44 44 116.4336 110.4876 111.2854 107.1555 111.3446 108.968 107.4344 113.2525 110.0978 109.6666 109.6656 108.0402 105.8312 111.1421 109.1356 109.8508 111.4976 107.1219 108.0205 120.7864 122.1624 117.0442 120.8241 120.5331 118.6337 119.4398 120.6358 119.8796 119.5355 120.0428 120.4072 119.5575 121.2349 119.207 122.5327 118.3068 119.1587 122.7549 118.1889 119.0543 123.728 115.6732 120.5985 123.6995 115.6577 120.6426 120.2971 120.4703 119.2295 120.3404 120.5462 119.1134 120.5046 118.0488 121.4466 120.5663 118.0067 121.427 120.1022 119.919 119.9788 120.1167 119.8996 119.9837 119.9838 120.0317 119.9845 119.9835 120.0349 119.9815 119.9526 119.9794 120.068 119.9386 119.9906 120.0708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 14 14 6 6 6 7 7 7 26 26 26 5 5 5 7 7 7 26 26 26 5 5 6 6 26 26 4 4 27 27 28 28 4 4 29 29 30 30 4 4 11 11 4 4 10 10 1 1 5 5 2 2 6 6 7 7 31 31 7 7 32 32 8 8 18 18 8 8 16 16 9 9 19 19 9 9 17 17 12 12 35 35 13 13 36 36 12 12 37 37 13 13 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 3 3 3 3 4 4 4 4 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 14 14 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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178.4794 -1.0113 0.928 -178.5626 -0.253 179.9125 178.3615 -1.4731 -0.1412 -179.9833 179.5891 -0.2531 -179.5194 -0.1646 -0.0074 179.3474 179.7987 -0.1741 0.266 -179.7068 -179.4318 0.4734 0.0546 179.9598 179.5999 -0.3189 0.09 -179.8289 -0.2494 179.7051 -179.6122 0.3424 -0.1482 179.8579 179.9452 -0.0486 -0.2668 179.7606 179.705 -0.2675 -0.1405 179.9176 179.7755 -0.1664 0.2499 -179.8006 -179.7046 0.2448 0.0978 -179.913 -179.9084 0.0808 0.0077 -179.9417 179.9803 0.0309 0.0463 -179.9429 179.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749242 0.000000 5.332539 7.321073 0.000000 2.779831 3.133378 4.337921 0.000000 2.391928 3.106584 5.065197 1.540633 0.000000 4.206846 2.374804 5.135319 1.540609 2.544138 0.000000 3.294787 4.556746 2.821631 1.516836 2.499429 2.530319 0.000000 1.214384 4.173113 5.436142 2.538138 1.512881 3.845980 3.217167 0.000000 4.550396 1.215465 6.576856 2.519000 3.091873 1.518123 3.859973 4.202458 0.000000 3.077910 5.641733 2.424846 2.515387 3.323649 3.752670 1.403581 3.433873 4.917363 0.000000 4.582630 5.125017 2.427501 2.559348 3.338212 2.963163 1.401074 4.298335 4.465485 2.411213 0.000000 2.366768 5.000063 6.416088 3.906656 2.557648 5.075814 4.490445 1.495661 5.319016 4.681195 5.370940 0.000000 5.273853 2.365640 7.286274 3.497308 4.340196 2.584430 4.710368 5.217139 1.492013 5.553905 5.402512 6.430650 0.000000 4.281463 6.925377 1.360048 3.802126 4.540416 4.881345 2.417997 4.623093 6.173131 1.401723 2.754741 5.692030 6.787992 0.000000 5.427660 6.528046 1.357556 3.830980 4.551998 4.326603 2.415884 5.275755 5.833688 2.750521 1.404718 6.253463 6.670082 2.325783 0.000000 3.583745 4.797380 7.351686 4.518704 2.999461 5.363086 5.288487 2.534992 5.410380 5.758176 5.980894 1.401895 6.637197 6.789066 6.974146 0.000000 5.274272 3.601356 6.848296 3.631830 4.800937 3.017112 4.548732 5.502950 2.534268 5.126132 5.329657 6.873051 1.402327 6.264123 6.426367 7.335295 0.000000 2.857445 6.363185 6.726586 4.955902 3.776817 6.275481 5.264163 2.487495 6.605161 5.115264 6.156464 1.403772 7.630437 5.917414 6.808343 2.427717 7.923944 0.000000 6.378499 2.833335 8.676642 4.802581 5.432094 3.818555 6.080265 6.267782 2.484094 6.942311 6.721494 7.335829 1.404748 8.190389 8.011963 7.358099 2.427764 8.572938 0.000000 4.753010 6.038420 8.413037 5.895813 4.369436 6.727200 6.569967 3.809160 6.745720 6.963854 7.180472 2.423217 7.971285 7.887056 8.074127 1.397286 8.707643 2.797255 8.607856 0.000000 6.377270 4.764499 7.922918 4.990590 6.151682 4.397266 5.820656 6.734704 3.807541 6.244014 6.593582 8.094300 2.423994 7.301959 7.592959 8.576752 1.397114 9.086819 2.797011 9.927724 0.000000 4.235521 7.343969 7.869874 6.236536 4.934726 7.473575 6.548770 3.779281 7.736710 6.441778 7.324204 2.426768 8.816099 7.149131 7.927778 2.801769 9.209992 1.397093 9.667826 2.424156 10.373144 0.000000 7.320066 4.217103 9.545280 5.898035 6.657745 4.980794 7.081422 7.375812 3.775935 7.803785 7.759814 8.494300 2.428008 9.007654 8.971986 8.600061 2.801969 9.661608 1.396733 9.844413 2.424366 10.785649 0.000000 5.014689 7.205243 8.642223 6.632258 5.172832 7.667062 7.113618 4.293922 7.796787 7.256163 7.775682 2.798872 8.965425 8.043250 8.500328 2.423475 9.557049 2.420284 9.683219 1.399379 10.751483 1.398546 10.867954 0.000000 7.319216 5.011440 9.211396 5.975071 6.963347 5.213356 6.971047 7.578501 4.291238 7.502598 7.704314 8.831822 2.799948 8.616816 8.787510 9.146975 2.423400 9.893482 2.419866 10.447107 1.399433 11.108349 1.398640 11.358920 0.000000 2.380317 3.376779 4.794085 1.127601 2.168993 2.172529 2.154724 2.593901 2.664093 2.604815 3.422862 4.072867 3.229322 3.987335 4.545407 4.843696 3.105417 5.005758 4.536439 6.221494 4.355404 6.349312 5.470132 6.865310 5.395516 0.000000 3.160366 3.727203 4.798899 2.194283 1.109271 2.993903 2.622165 2.161872 3.788257 3.548292 3.030762 2.756061 5.150642 4.525998 4.148556 3.010572 5.648744 3.887538 6.229673 4.236414 7.031705 4.896031 7.507276 5.037814 7.853159 3.082174 0.000000 3.078700 2.252064 6.094328 2.187064 1.119036 2.598115 3.435650 2.154783 2.625908 4.363508 4.156030 2.864302 3.961457 5.614330 5.461993 2.838195 4.721276 4.236897 4.837954 4.194455 6.042678 5.242484 6.136876 5.224807 6.649083 2.684591 1.763276 0.000000 4.863949 3.255055 4.905327 2.186155 3.495527 1.107706 2.672871 4.694569 2.184380 3.784526 2.916653 6.014459 2.686563 4.747631 4.114735 6.410951 2.710906 7.129745 3.960805 7.780404 3.982372 8.381164 4.917001 8.665267 4.924980 2.607222 3.885531 3.686450 0.000000 4.813109 2.589427 5.245427 2.189353 2.731585 1.111198 2.884101 4.211989 2.145752 4.258327 2.855274 5.231808 3.394485 5.236055 4.218535 5.315650 4.011379 6.476017 4.435425 6.600930 5.355584 7.564224 5.678902 7.617467 6.062017 3.099566 2.783333 2.693931 1.764136 0.000000 2.396644 5.667221 3.406729 2.715377 3.392616 4.089464 2.171215 3.104881 4.983866 1.093220 3.408553 4.385786 5.484861 2.172575 3.843113 5.585813 4.994439 4.710096 6.826875 6.781504 6.024136 6.081421 7.613277 6.991264 7.266238 2.376903 3.875106 4.373646 4.218986 4.768984 0.000000 5.153836 4.724929 3.396675 2.802417 3.440031 2.699467 2.172895 4.669343 4.166468 3.408447 1.086131 5.648646 5.216109 3.840035 2.161792 6.015060 5.366706 6.593610 6.428915 7.199458 6.660158 7.685680 7.539810 7.952137 7.639064 3.817465 3.009292 4.018670 2.718028 2.219349 4.325896 0.000000 4.670483 7.822763 2.087614 4.694932 5.370864 5.852999 3.423168 5.199996 7.064087 2.181862 3.850549 6.191720 7.578511 1.096431 3.300478 7.398825 6.940391 6.195434 8.973494 8.425949 7.869202 7.391024 9.708665 8.421562 9.216956 4.698570 5.418548 6.458498 5.703665 6.282087 2.526769 4.935276 0.000000 6.461337 7.183639 2.085199 4.736044 5.387953 5.009525 3.419941 6.213885 6.525744 3.846165 2.182463 7.095988 7.387377 3.300728 1.096240 7.700991 7.200060 7.661582 8.678879 8.737706 8.346833 8.698624 9.648040 9.191043 9.500039 5.531733 4.846846 6.219482 4.740365 4.713709 4.938348 2.511220 4.167212 0.000000 3.893592 3.905635 7.446847 4.192156 2.708496 4.750485 5.153115 2.768321 4.655350 5.857699 5.765554 2.169656 5.936848 6.970147 6.897574 1.090690 6.786686 3.420122 6.565246 2.155442 8.039280 3.892364 7.856922 3.408674 8.514176 4.608019 2.755927 2.186563 5.842426 4.619666 5.772916 5.629700 7.696805 7.578509 0.000000 4.692535 3.925081 5.830835 3.012128 4.366471 2.702471 3.677306 5.015755 2.769786 4.131067 4.512108 6.466332 2.169896 5.215604 5.511872 7.089489 1.090641 7.426055 3.420439 8.480572 2.154884 8.764649 3.892532 9.230435 3.408341 2.450655 5.168974 4.540179 2.260642 3.761404 4.040701 4.716550 5.871692 6.336940 6.653854 0.000000 2.589791 6.794297 6.291322 4.975143 4.071405 6.421652 5.088890 2.671069 6.855059 4.655256 6.068500 2.161454 7.758102 5.354026 6.579993 3.414479 7.857042 1.092923 8.789536 3.890033 8.961452 2.167027 9.792675 3.414437 9.870103 4.885339 4.271580 4.718328 7.154497 6.743998 4.133610 6.668458 5.469991 7.492514 4.319292 7.257104 0.000000 6.686390 2.544061 9.180270 5.144981 5.507511 4.112099 6.503539 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7.603652 4.683783 8.739843 7.543182 8.350203 3.449025 9.402283 8.239296 8.952689 3.924856 9.876250 2.174009 9.840891 3.443487 10.713236 1.095373 10.681420 2.181067 11.095205 7.187874 6.167618 6.292777 9.425111 8.717796 7.190615 8.680220 8.465735 9.680618 5.019650 9.778042 2.527615 9.686155 4.348446 11.225121 0.000000 7.524164 4.883223 10.589003 6.659319 7.158395 6.044470 7.967188 7.658896 4.682576 8.487126 8.934525 8.638731 3.450055 9.798032 10.173641 9.066372 3.924800 9.412754 2.173604 10.167344 3.443341 10.478650 1.095378 10.827976 2.181248 6.072354 8.089954 6.521266 6.198293 6.786553 8.033958 8.870521 10.354434 10.985269 8.710819 5.019735 9.310175 2.526871 10.647216 4.348381 11.172751 0.000000 6.149464 8.496634 9.760643 7.821755 6.345818 8.847912 8.293814 5.434431 8.975470 8.622427 8.749311 3.933519 9.911647 9.346968 9.456088 3.440424 10.661104 3.438669 10.280687 2.179610 11.664604 2.182304 11.318012 1.095784 11.972924 8.047302 6.178141 6.362876 9.842967 8.719133 8.514499 8.780846 9.804973 9.992753 4.336883 10.612426 4.357602 9.889734 2.509407 12.333705 2.512914 11.748376 0.000000 7.668935 6.152093 10.002921 6.818070 7.733421 6.369865 7.789995 8.136028 5.435529 7.972821 8.828657 9.363083 3.934875 9.115737 9.845689 10.075550 3.440470 10.024946 3.438371 11.301287 2.179519 11.256569 2.182514 11.848833 1.095747 6.042226 8.707395 7.429995 6.153635 7.320694 7.431004 9.004042 9.481168 10.711075 9.808616 4.335846 9.680930 4.357217 11.939100 2.509405 11.866401 2.513129 12.848292 0.000000 0.2374593 0.1391438 0.1031940 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= 273 274 274 274 275 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14951 LenP2D= 46253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 276 277 277 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.15049502250 -1053.27850258868 -0.128007566184 -1053.41190521265 -0.133402623972 -1052.63741300293 0.774492209725 -1053.44652514984 -0.809112146916 -1053.52108003746 -0.074554887615 -1053.52282540465 -0.001745367196 -1053.52299389784 -0.000168493186 -1053.52301089973 -0.000017001891 -1053.52271909696 0.000291802776 -1053.52271912569 -0.000000028734 -1053.52271961374 -0.000000488052 -1053.52271981192 -0.000000198175 -1053.52271985373 -0.000000041816 -1053.52271985549 -0.000000001755 -1053.52271985569 -0.000000000205 -1053.52271985577 -0.000000000073 -1053.52271985578 -0.000000000019 -1053.52271986 18 1.049342519633e+03 -6.386439511525e+03 2.316330632944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.41285068e-01 8.74781817e-01 -2.54834020e-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 42 43 44 8 8 7 6 6 6 6 6 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 0.014917443 -0.034816417 0.064955573 -0.023416882 0.072883411 -0.019587399 -0.005354925 -0.011474798 -0.000822557 0.004230334 0.000411138 0.010008483 0.007586295 0.008304845 -0.010028991 0.004231217 -0.009634468 -0.011751275 0.006489926 0.008748615 0.007731325 -0.017951483 0.033638600 -0.055601285 0.021895743 -0.063295903 0.011228349 -0.002690015 -0.002952257 0.010035186 -0.001204127 -0.002911185 -0.005948527 0.006292945 -0.006389368 0.002962925 -0.006774125 0.003251760 -0.003188410 -0.002794325 -0.004197108 0.001772874 -0.001462343 -0.002193450 -0.003962981 0.005211875 0.002540093 -0.008745133 -0.004068595 -0.009444406 0.000688774 -0.002795207 -0.005825636 0.008657941 0.001249101 0.010697709 -0.003766380 0.000784684 0.008120648 -0.006267175 0.000722993 -0.008617881 0.006292768 -0.006287521 -0.003992176 0.007015187 0.004980681 0.008671680 -0.002509729 -0.008798840 0.007639595 -0.001268054 0.009907604 -0.002175987 0.006083917 -0.006686808 -0.000753630 -0.010137263 -0.000192771 -0.000153170 0.001862455 -0.001871814 -0.004469154 0.002509004 -0.000709630 0.002119442 0.002696028 0.000062536 0.003421652 0.003256757 0.001175290 -0.000044934 0.000273737 0.002540633 0.001645390 -0.005279493 0.000190290 0.000036383 -0.000272293 0.000028645 -0.000106921 -0.000057007 0.002232777 0.000572276 -0.001896082 -0.001913812 -0.002465720 0.000069528 0.001205444 -0.001573489 0.000434084 -0.001481431 0.000333435 -0.000983035 0.000099900 0.003618900 -0.002454414 0.000680665 -0.003224894 0.002562327 -0.003632496 -0.000771930 0.002324630 0.003202588 0.002814984 -0.000490333 -0.003247889 0.002556330 -0.000244206 0.003415428 -0.000542002 0.001840172 0.072883411 0.013460591 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.54005396913 -1053.54014736526 -0.000093396127 -1053.54014710083 0.000000264425 -1053.54027615521 -0.000129054380 -1053.54027365412 0.000002501093 -1053.54027714221 -0.000003488092 -1053.54027714703 -0.000000004818 -1053.54027717051 -0.000000023484 -1053.54027717167 -0.000000001161 -1053.54027717195 -0.000000000279 -1053.54027717201 -0.000000000056 -1053.54027717 11 1.048188869280e+03 -6.352678802491e+03 2.300201204926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761645 -18.760716 -13.996307 -9.997555 -9.996362 -9.935695 -9.934077 -9.933942 -9.931066 -9.930879 -9.928429 -9.928184 -9.927794 -9.925603 -9.925346 -9.924521 -9.922995 -9.922340 -9.921002 -9.920695 -9.918756 -9.916776 -9.916346 -9.915459 -9.911941 -0.955722 -0.955147 -0.861656 -0.794694 -0.792218 -0.771578 -0.719458 -0.711266 -0.697918 -0.692463 -0.691157 -0.690088 -0.665628 -0.609633 -0.580377 -0.574997 -0.570149 -0.559520 -0.557761 -0.533261 -0.508266 -0.502155 -0.472490 -0.469966 -0.459966 -0.442348 -0.428532 -0.423718 -0.422655 -0.419037 -0.415407 -0.412586 -0.409401 -0.401406 -0.390510 -0.387946 -0.384767 -0.377511 -0.374833 -0.368264 -0.358298 -0.352163 -0.346940 -0.339792 -0.331347 -0.330210 -0.324468 -0.323307 -0.316317 -0.313764 -0.312389 -0.311397 -0.299179 -0.251382 -0.245609 -0.243299 -0.242373 -0.240815 -0.238811 -0.213141 -0.208469 -0.199237 -0.106288 -0.101583 -0.060669 -0.054473 -0.051886 -0.049372 -0.017191 -0.013491 0.066904 0.075454 0.080124 0.087015 0.089939 0.095068 0.095924 0.103326 0.109792 0.115939 0.118379 0.121844 0.123960 0.126373 0.130991 0.137327 0.146048 0.147915 0.151492 0.154933 0.157720 0.161701 0.165788 0.174576 0.182152 0.189680 0.197346 0.199207 0.201208 0.208712 0.211609 0.219568 0.225393 0.232782 0.238297 0.245479 0.254803 0.258555 0.260697 0.267863 0.270382 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13253 0.85916 0.97327 0.87731 1.17936 1.06647 1.12127 0.40643 0.34895 0.27426 1.13254 0.85914 0.97535 0.86766 1.18234 1.10829 1.07336 0.40878 0.25747 0.35671 1.15982 0.83031 0.89524 0.74364 0.88561 1.09628 0.92608 0.28610 0.28326 -0.10423 1.17429 0.81395 0.71569 0.67426 0.85177 0.85471 0.91985 0.06319 0.02828 0.13627 1.17423 0.81402 0.71878 0.70799 0.89366 0.90306 0.89283 0.14639 0.17798 0.16077 1.17425 0.81407 0.71978 0.71866 0.87841 0.90366 0.90205 0.15249 0.15539 0.17277 1.17445 0.81390 0.75944 0.39438 0.77000 0.87228 0.92187 0.13400 -0.08640 -0.23916 1.17465 0.81371 0.79129 0.36772 0.82623 0.75891 0.86452 0.09087 0.10176 0.06278 1.17465 0.81367 0.78976 0.39356 0.82656 0.86297 0.75906 0.08104 0.06390 0.11948 1.17439 0.81399 0.75417 0.56309 0.78748 0.88725 0.94255 0.20773 0.04523 0.17874 1.17435 0.81401 0.74928 0.55204 0.80086 0.89391 0.93095 0.18233 0.08359 0.13975 1.17437 0.81385 0.75354 0.47085 0.85802 0.83742 0.90892 0.02282 0.06071 -0.19414 1.17437 0.81385 0.75362 0.47117 0.85530 0.91443 0.83331 0.03922 -0.22866 0.07216 1.17444 0.81415 0.76815 0.50014 0.77866 0.89606 0.90289 0.21533 0.18188 0.11102 1.17443 0.81414 0.76614 0.51141 0.78499 0.87844 0.91616 0.21457 0.17675 0.12441 1.17440 0.81399 0.75374 0.57391 0.86510 0.82509 0.91702 0.12510 0.12882 0.15960 1.17440 0.81396 0.75384 0.57663 0.85937 0.92422 0.82200 0.13293 0.14793 0.14619 1.17441 0.81400 0.75600 0.55969 0.85038 0.82775 0.92373 0.10457 0.17268 0.16611 1.17441 0.81400 0.75594 0.55700 0.84437 0.93792 0.81997 0.10787 0.17925 0.15974 1.17441 0.81410 0.75409 0.53320 0.85515 0.83584 0.91593 0.08155 0.17693 0.10607 1.17441 0.81410 0.75452 0.53116 0.85063 0.92682 0.82967 0.08608 0.11184 0.16946 1.17441 0.81414 0.75528 0.53207 0.86526 0.82484 0.91604 0.12502 0.11177 0.10943 1.17441 0.81413 0.75494 0.53725 0.86046 0.92262 0.82320 0.13187 0.08618 0.12616 1.17445 0.81413 0.75992 0.53120 0.86687 0.82851 0.89592 0.17503 0.18278 -0.00675 1.17445 0.81412 0.75973 0.53586 0.86093 0.90432 0.82548 0.17681 -0.01971 0.19097 0.51202 0.21066 0.50892 0.24368 0.50215 0.20726 0.51172 0.25382 0.51052 0.25269 0.51081 0.22870 0.51478 0.26066 0.51648 0.24378 0.51669 0.24625 0.51781 0.23161 0.51689 0.24076 0.50987 0.21366 0.50977 0.21209 0.51532 0.25220 0.51517 0.25104 0.51520 0.25051 0.51513 0.24990 0.51520 0.25024 0.51509 0.24935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C 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 -0.239013 -0.221637 -0.002099 -0.232252 -0.589720 -0.591525 0.485227 0.147551 0.115343 -0.354605 -0.321079 0.293638 0.301236 -0.342714 -0.361449 -0.336768 -0.351477 -0.349327 -0.350464 -0.247260 -0.248695 -0.228247 -0.231206 -0.222059 -0.222968 0.277322 0.247394 0.290596 0.234458 0.236793 0.260491 0.224561 0.239740 0.237057 0.250576 0.242346 0.276466 0.278136 0.232472 0.233793 0.234287 0.234962 0.234560 0.235561 0.00000 4.38386360e-01 9.51568007e-01 1.15659175e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1143 2.4186 0.2940 2.6792 -124.0349 -157.2939 -140.4482 -19.3695 8.2694 -0.5470 16.5575 -16.7016 0.1441 -19.3695 8.2694 -0.5470 12.8220 107.7932 47.0789 4.0876 86.6538 96.3707 -33.5200 -26.8948 51.1166 12.8340 -7817.5677 -5247.3323 -1392.6141 117.8600 237.7636 48.9407 -542.9766 35.6446 -285.3276 -1947.2722 -1532.7573 -954.9501 -76.5760 14.2774 69.6149 0 -1053.5402772 9.703E-9 1.271E-5 12.3100669,-12.4172199,0.107153,-14.4007341,6.1481053,-0.4067144 C01 [X(C22H19N1O2)] 0.4383864 0.951568 0.1156592 @ -0.000015007 0.000009656 -0.000026490 0.000004647 -0.000009781 0.000007318 0.000000918 0.000004492 -0.000007698 -0.000050671 0.000023809 0.000033618 0.000032741 0.000028852 0.000008967 0.000051017 -0.000019235 -0.000047736 0.000009530 -0.000014670 0.000005068 0.000028965 -0.000040860 0.000026753 -0.000031764 0.000018220 -0.000010524 -0.000005407 -0.000008819 0.000004911 -0.000000815 0.000001401 -0.000003454 -0.000008552 0.000028346 -0.000017226 0.000011839 -0.000010022 0.000006108 0.000009061 0.000002404 -0.000000204 -0.000017912 -0.000007203 0.000013896 0.000001801 -0.000005004 0.000005456 0.000003135 0.000000150 0.000001007 0.000004188 0.000003162 0.000004726 -0.000003262 -0.000004307 -0.000006901 -0.000002808 0.000001626 0.000006798 -0.000001161 -0.000000100 -0.000003755 0.000002648 0.000001796 0.000004121 0.000001226 -0.000002273 -0.000001549 0.000001718 0.000003960 -0.000001224 0.000001939 -0.000003238 -0.000003469 0.000002729 -0.000002431 -0.000004394 -0.000012500 -0.000009391 0.000002721 -0.000004196 -0.000007034 -0.000005947 -0.000008296 0.000008417 0.000005168 -0.000009827 0.000000203 0.000007865 -0.000001417 0.000002574 -0.000002901 -0.000001688 0.000002500 0.000001765 -0.000005566 0.000002517 0.000001541 -0.000000385 0.000001224 -0.000000165 -0.000001010 0.000002213 0.000001374 -0.000000174 -0.000002818 0.000000026 0.000002118 0.000000967 0.000000132 0.000001164 -0.000001681 -0.000001284 0.000001167 0.000001709 0.000000310 -0.000000499 -0.000002667 -0.000002196 0.000003358 0.000003549 0.000002879 0.000002852 -0.000002852 -0.000004019 0.000002525 0.000002908 0.000002309 0.000001633 -0.000002273 -0.000003699 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000219448 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24682.inp" -scrdir="/scratch/" chk=000219448-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219448 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 16 16 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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| 0.000299 0.000048 0.079741 0.026053 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.100138e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1950.7484209093 288 676 288 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.094129 0.000000 5.392646 7.488133 0.000000 2.824254 3.309069 4.402933 0.000000 2.439879 3.300756 5.167448 1.552996 0.000000 4.288270 2.420917 5.195396 1.567411 2.563693 0.000000 3.316580 4.710668 2.872919 1.530128 2.545257 2.558113 0.000000 1.268060 4.478537 5.513538 2.577670 1.533638 3.910302 3.251279 0.000000 4.662797 1.271027 6.649166 2.553544 3.120315 1.528324 3.896220 4.298772 0.000000 3.230779 5.850486 2.452059 2.563420 3.491508 3.759362 1.417549 3.636275 4.939898 0.000000 4.542297 5.234144 2.450967 2.582408 3.308036 3.046161 1.419532 4.228754 4.551004 2.419581 0.000000 2.407880 5.320884 6.508445 3.963684 2.610440 5.157038 4.546062 1.501690 5.434563 4.922024 5.292617 0.000000 5.098630 2.411503 7.295641 3.393326 4.197115 2.622411 4.645099 5.071807 1.501575 5.383004 5.504211 6.303284 0.000000 4.410497 7.117958 1.367142 3.855949 4.693872 4.899096 2.445912 4.794813 6.205843 1.413394 2.759962 5.907756 6.668357 0.000000 5.406283 6.640665 1.367261 3.867745 4.562790 4.398028 2.447052 5.238763 5.913539 2.761013 1.412412 6.205159 6.763487 2.324371 0.000000 3.702435 5.258934 7.156067 4.543416 3.006090 5.437010 5.190501 2.563651 5.655708 5.844278 5.652378 1.421639 6.737691 6.781029 6.619958 0.000000 5.225025 3.709442 6.821058 3.575777 4.746613 3.035187 4.481266 5.482444 2.566655 4.926750 5.416499 6.869552 1.422084 6.105201 6.492887 7.511118 0.000000 2.826260 6.587100 7.161455 5.079588 3.900814 6.397248 5.513254 2.510385 6.642566 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2.450986 9.959149 0.000000 5.077912 7.540513 8.799375 6.738368 5.276544 7.796087 7.230252 4.338713 7.952076 7.568184 7.741210 2.837736 8.878600 8.345413 8.493158 2.448316 9.593253 2.445917 9.304077 1.414533 10.608872 1.416466 10.348139 0.000000 6.823774 5.080897 9.160421 5.799865 6.704215 5.299232 6.832759 7.198181 4.339861 7.129345 7.846650 8.438389 2.839128 8.320750 8.920602 9.098118 2.448350 9.186655 2.445689 10.348687 1.414332 10.426801 1.416699 10.960669 0.000000 2.427976 3.591489 4.845072 1.106011 2.156001 2.192486 2.139778 2.637530 2.701447 2.611641 3.443096 4.123383 3.054611 4.015399 4.578037 4.947011 3.027984 5.038776 4.221845 6.329937 4.169242 6.400256 5.102524 6.953075 5.082419 0.000000 3.216972 3.816237 4.930383 2.195201 1.107051 2.972308 2.684451 2.172635 3.771913 3.763200 2.968167 2.808796 5.026525 4.731875 4.151147 2.829520 5.587828 4.152005 6.017514 4.164985 6.914960 5.153178 7.265131 5.160299 7.657087 3.064937 0.000000 3.091511 2.465189 6.198414 2.191883 1.110049 2.629255 3.478875 2.153758 2.651913 4.490028 4.167034 2.914232 3.804791 5.741741 5.501369 3.006963 4.658836 4.245692 4.533136 4.357327 5.896518 5.288060 5.796827 5.335256 6.383672 2.640815 1.768688 0.000000 4.923065 3.266866 4.935543 2.193143 3.505023 1.103939 2.673588 4.743884 2.188842 3.706441 3.037503 6.079095 2.797860 4.692154 4.206571 6.451033 2.750264 7.253175 4.180309 7.847891 4.100444 8.517178 5.167562 8.779692 5.137513 2.616241 3.863590 3.706541 0.000000 4.862794 2.527770 5.327232 2.202784 2.723115 1.104446 2.927901 4.232134 2.132947 4.298873 2.941183 5.271462 3.476560 5.285632 4.300738 5.281366 4.051418 6.611848 4.620259 6.608817 5.456250 7.711438 5.888572 7.712414 6.238974 3.096755 2.730625 2.717540 1.786853 0.000000 2.693012 5.922579 3.429701 2.773110 3.631697 4.081490 2.181893 3.448831 4.992112 1.094436 3.421596 4.777817 5.204158 2.182050 3.854562 5.885701 4.677333 5.252109 6.400730 7.136260 5.517365 6.620503 7.037941 7.453256 6.654156 2.378534 4.163215 4.546717 4.094696 4.804027 0.000000 5.083330 4.792602 3.421520 2.825230 3.341579 2.827892 2.197659 4.534146 4.288841 3.430436 1.095972 5.478846 5.434362 3.854489 2.169510 5.576315 5.566790 6.675924 6.733544 6.817523 6.924716 7.739131 7.890800 7.802882 7.975782 3.850961 2.815967 3.987069 2.939949 2.340815 4.355497 0.000000 4.843513 8.026564 2.090133 4.745875 5.554370 5.852223 3.444929 5.428550 7.076626 2.185399 3.855594 6.488005 7.393186 1.096012 3.301372 7.482717 6.705814 6.810736 8.696613 8.594042 7.489164 8.011589 9.313383 8.830454 8.773673 4.719504 5.668753 6.605234 5.609844 6.320865 2.525342 4.949505 0.000000 6.404551 7.255541 2.090303 4.763520 5.355663 5.087960 3.446786 6.121968 6.612198 3.856941 2.185231 6.969936 7.546588 3.301516 1.096312 7.220686 7.330033 7.886664 8.928730 8.308795 8.540401 8.888895 9.944020 9.081463 9.774153 5.563823 4.783964 6.228073 4.869368 4.796646 4.950064 2.506020 4.172294 0.000000 4.058880 4.517719 6.998063 4.165596 2.640311 4.795802 4.897385 2.803033 5.018516 5.787806 5.202954 2.190542 6.245306 6.752305 6.275694 1.094894 7.113090 3.450065 6.837643 2.167676 8.340426 3.924289 8.105745 3.434971 8.784420 4.745062 2.279404 2.462317 5.838690 4.479792 5.963832 4.938320 7.573917 6.799846 0.000000 4.970119 4.070206 5.812300 3.092563 4.488437 2.678738 3.680937 5.262727 2.809309 4.060791 4.566373 6.722742 2.191873 5.140357 5.534658 7.411320 1.095039 7.649568 3.450956 8.807832 2.166564 9.007559 3.924372 9.525191 3.434265 2.644442 5.227798 4.640454 2.124779 3.709842 3.936474 4.827718 5.754203 6.376531 7.018005 0.000000 2.462311 6.920388 6.968522 5.105349 4.197032 6.529952 5.443674 2.672716 6.798488 5.242451 6.423474 2.164581 7.310076 6.082458 7.084860 3.433551 7.582691 1.095063 7.906311 3.921166 8.390032 2.188755 8.684489 3.448437 8.910167 4.868083 4.611802 4.658166 7.279133 6.901935 4.753057 6.912080 6.308988 7.969711 4.342241 7.414395 0.000000 6.178163 2.457696 9.196324 4.954117 5.179371 4.193155 6.400810 5.943562 2.670307 7.237841 7.199296 6.820213 2.164951 8.585985 8.554954 6.990236 3.433469 7.828722 1.095095 8.106284 3.920787 8.840433 2.188129 8.966841 3.448172 4.697836 5.971305 4.368752 4.668663 4.701300 7.003215 6.944129 9.331737 9.280535 6.470104 4.343581 7.964698 0.000000 5.833294 6.750281 8.932118 6.593225 5.048019 7.285951 7.195485 4.735904 7.406278 7.907535 7.425977 3.448498 8.567309 8.723685 8.303915 2.175494 9.487679 3.921746 8.972162 1.095344 10.642059 3.443724 10.184372 2.179240 10.962333 7.075775 4.659120 4.864172 8.330255 6.926937 8.018516 7.180661 9.426191 8.720778 2.492076 9.448667 5.016480 8.467673 0.000000 6.539534 5.839849 7.799461 5.386618 6.643651 5.081405 5.970762 7.112822 4.738545 5.978910 6.955056 8.531786 3.449103 6.947433 7.773380 9.364144 2.175239 9.235576 3.921242 10.704747 1.095251 10.591533 3.443613 11.265272 2.179036 4.637855 7.524611 6.676795 4.568013 6.111184 5.537060 7.299310 7.267575 8.638931 9.094117 2.489872 8.816591 5.016018 11.412452 0.000000 4.885557 8.573186 8.930297 7.251152 6.034895 8.555822 7.603652 4.683783 8.739843 7.543182 8.350202 3.449025 9.402283 8.239296 8.952689 3.924856 9.876250 2.174008 9.840891 3.443487 10.713236 1.095374 10.681420 2.181067 11.095204 7.187874 6.167618 6.292777 9.425111 8.717796 7.190614 8.680219 8.465736 9.680618 5.019650 9.778042 2.527615 9.686156 4.348447 11.225121 0.000000 7.524163 4.883223 10.589002 6.659319 7.158394 6.044470 7.967189 7.658895 4.682575 8.487126 8.934525 8.638731 3.450055 9.798032 10.173640 9.066372 3.924799 9.412754 2.173603 10.167344 3.443341 10.478649 1.095378 10.827976 2.181248 6.072354 8.089954 6.521265 6.198292 6.786552 8.033958 8.870521 10.354433 10.985269 8.710818 5.019735 9.310174 2.526871 10.647216 4.348380 11.172751 0.000000 6.149464 8.496633 9.760642 7.821755 6.345817 8.847912 8.293814 5.434431 8.975470 8.622426 8.749310 3.933518 9.911647 9.346968 9.456087 3.440423 10.661103 3.438668 10.280686 2.179609 11.664604 2.182303 11.318011 1.095783 11.972923 8.047302 6.178141 6.362875 9.842966 8.719132 8.514498 8.780845 9.804973 9.992753 4.336882 10.612425 4.357601 9.889734 2.509407 12.333704 2.512914 11.748375 0.000000 7.668935 6.152094 10.002922 6.818071 7.733421 6.369865 7.789996 8.136028 5.435529 7.972822 8.828657 9.363084 3.934875 9.115737 9.845689 10.075551 3.440470 10.024946 3.438371 11.301287 2.179519 11.256569 2.182514 11.848834 1.095747 6.042226 8.707395 7.429996 6.153635 7.320694 7.431005 9.004042 9.481168 10.711075 9.808616 4.335846 9.680930 4.357217 11.939101 2.509406 11.866401 2.513128 12.848292 0.000000 C22H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:24,25,20,22,21,23,16,18,17,19,10,11,14,15,5,6,7,12,13,4,8,9,3,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(18,19)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:44O1O1N2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s2s6;s7;s7;s8;s9;s3s10;s3s11;s12;s13;s12;s13;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s6;s10;s11;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2374593 0.1391438 0.1031940 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= 17766 NPrTT= 91533 LenC2= 14951 LenP2D= 46253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 9.87D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.17959833090 -1053.29539180411 -0.115793473206 -1053.38748121952 -0.092089415409 -1052.77732803345 0.610153186070 -1053.49217045722 -0.714842423767 -1053.53976301791 -0.047592560692 -1053.54032376595 -0.000560748039 -1053.54035789073 -0.000034124781 -1053.54037728732 -0.000019396595 -1053.54024919846 0.000128088862 -1053.54024827009 0.000000928366 -1053.54024979847 -0.000001528372 -1053.54024986069 -0.000000062221 -1053.54024992819 -0.000000067500 -1053.54024992965 -0.000000001461 -1053.54024992985 -0.000000000201 -1053.54024992998 -0.000000000127 -1053.54024992999 -0.000000000016 -1053.54024993 18 1.048189045231e+03 -6.352679083893e+03 2.300201367823e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048257. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 4.59D+02 7.89D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.42D+02 1.60D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 6.78D-01 6.82D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.97D-04 2.26D-03. 101 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.38D-07 4.37D-05. 10 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.69D-11 2.91D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.99D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 642 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.321 2.718 243.785 -30.337 -14.163 222.738 424.954 20.255 445.655 -98.192 -64.180 518.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5364.300S 2017-11-28T02:46:46.000+01:00 -18.76164 -18.76073 -13.99630 -9.99755 -9.99637 -9.93568 -9.93406 -9.93393 -9.93106 -9.93089 -9.92843 -9.92818 -9.92779 -9.92560 -9.92535 -9.92452 -9.92300 -9.92235 -9.92100 -9.92070 -9.91876 -9.91675 -9.91635 -9.91547 -9.91192 -0.95572 -0.95515 -0.86165 -0.79470 -0.79221 -0.77158 -0.71945 -0.71127 -0.69792 -0.69246 -0.69115 -0.69009 -0.66563 -0.60963 -0.58038 -0.57500 -0.57014 -0.55952 -0.55776 -0.53326 -0.50827 -0.50215 -0.47249 -0.46996 -0.45996 -0.44235 -0.42853 -0.42371 -0.42265 -0.41904 -0.41541 -0.41259 -0.40940 -0.40141 -0.39051 -0.38795 -0.38476 -0.37751 -0.37483 -0.36826 -0.35830 -0.35216 -0.34694 -0.33979 -0.33135 -0.33021 -0.32447 -0.32330 -0.31632 -0.31377 -0.31239 -0.31140 -0.29918 -0.25137 -0.24561 -0.24330 -0.24237 -0.24081 -0.23880 -0.21314 -0.20847 -0.19923 -0.10629 -0.10159 -0.06066 -0.05447 -0.05189 -0.04936 -0.01719 -0.01349 0.06691 0.07546 0.08013 0.08703 0.08994 0.09507 0.09592 0.10333 0.10978 0.11594 0.11838 0.12185 0.12396 0.12637 0.13099 0.13733 0.14605 0.14792 0.15149 0.15493 0.15771 0.16170 0.16579 0.17458 0.18215 0.18968 0.19734 0.19922 0.20121 0.20872 0.21163 0.21958 0.22539 0.23279 0.23831 0.24548 0.25481 0.25858 0.26069 0.26785 0.27040 0.27129 0.27352 0.27733 0.28149 0.29083 0.29599 0.30529 0.30686 0.31340 0.31673 0.32083 0.32465 0.32686 0.33449 0.33840 0.34040 0.34384 0.34835 0.35259 0.35525 0.35771 0.36346 0.37120 0.37322 0.37920 0.37985 0.38444 0.38826 0.38890 0.39484 0.39709 0.40239 0.40651 0.41082 0.41315 0.41826 0.42027 0.42460 0.43187 0.43714 0.44342 0.44804 0.46192 0.46688 0.47263 0.48054 0.48610 0.49650 0.50863 0.51429 0.52726 0.53092 0.54031 0.54881 0.56113 0.57224 0.58160 0.59056 0.59681 0.60210 0.60557 0.60957 0.61245 0.62575 0.63192 0.63320 0.64291 0.65551 0.65933 0.66593 0.68084 0.69919 0.71044 0.71951 0.72617 0.75197 0.78380 0.79190 0.80414 0.82484 0.83466 0.85377 0.86323 0.86618 0.86873 0.89406 0.90054 0.90832 0.91854 0.93624 0.94830 0.95029 0.95871 0.96449 0.97899 0.98274 0.98776 0.99761 1.03320 1.04002 1.04569 1.05074 1.09083 1.10646 1.11818 1.12533 1.14601 1.16872 1.17843 1.18894 1.19553 1.20866 1.23398 1.25322 1.27241 1.29803 1.31020 1.32439 1.34159 1.38936 1.39723 1.46422 1.47908 1.49095 1.52413 1.69512 1.69985 22.28205 22.32353 22.38408 22.49135 22.49755 22.51425 22.53803 22.53999 22.56528 22.57863 22.58867 22.62968 22.64841 22.66546 22.66952 22.67397 22.68083 22.68324 22.70743 22.73051 22.76035 22.76530 31.51146 41.54768 41.55023 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C 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 -0.238945 -0.221708 -0.002128 -0.232763 -0.589717 -0.591542 0.485705 0.147483 0.115497 -0.354749 -0.321119 0.293671 0.301473 -0.342729 -0.361472 -0.336736 -0.351588 -0.349395 -0.350597 -0.247260 -0.248717 -0.228266 -0.231232 -0.222022 -0.222946 0.277462 0.247421 0.290609 0.234413 0.236829 0.260496 0.224536 0.239741 0.237064 0.250593 0.242344 0.276493 0.278183 0.232472 0.233809 0.234288 0.234968 0.234538 0.235544 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.238945 -0.221708 -0.002128 0.044700 -0.051687 -0.120301 0.485705 0.147483 0.115497 -0.094253 -0.096583 0.293671 0.301473 -0.102988 -0.124408 -0.086143 -0.109244 -0.072902 -0.072413 -0.014787 -0.014908 0.006021 0.003736 0.012516 0.012597 0.00000 2.54309050e-01 -1.01868812e+00 9.51877388e-02 2.60321234e+02 2.71769980e+00 2.43785444e+02 -3.03369716e+01 -1.41626260e+01 2.22738308e+02 -7.7357 -5.0437 -0.0007 -0.0003 0.0005 2.0434 11.7947 15.1423 23.2744 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3361 14.6712 23.2476 27.4420 37.0950 39.2330 69.6447 83.5690 86.8799 140.7264 150.2696 168.0576 179.5160 214.3719 229.4153 254.9154 308.1961 343.7992 366.8777 373.1038 400.4583 400.6874 414.0872 416.3562 451.5849 465.8266 484.2250 537.6187 560.9389 588.8038 608.0877 613.1384 613.2470 647.4063 661.9692 686.3414 696.1486 699.1260 735.3791 751.3475 762.5001 773.5902 792.8743 817.1823 826.0277 859.1512 859.2632 882.0580 885.5518 934.5462 947.0292 959.1079 962.6051 969.7502 975.3247 986.1777 989.3602 989.9901 992.3029 992.3323 1009.9196 1011.1023 1011.9494 1021.6641 1030.2306 1037.2881 1063.5110 1079.0071 1086.0819 1088.2073 1089.0987 1150.9526 1173.9723 1174.3694 1184.9675 1189.3256 1193.9856 1209.5814 1222.7226 1235.4400 1255.0182 1281.6813 1299.3687 1302.2194 1314.7291 1318.7333 1323.1495 1343.2312 1367.2393 1387.8373 1388.1285 1407.7413 1435.0384 1435.7736 1439.3026 1464.8325 1466.5243 1480.6289 1482.6544 1554.0307 1557.9197 1567.4776 1583.8084 1593.5724 1597.4750 1610.0429 1611.9158 2967.3182 3013.2499 3019.4685 3033.4538 3079.8749 3122.0326 3129.9594 3130.3807 3131.8059 3139.3218 3139.7393 3146.2624 3150.1484 3150.7429 3159.7941 3160.2206 3164.0511 3170.4158 3170.4783 4.0855 5.5558 6.9802 5.2936 4.0561 3.9176 8.0916 6.9667 5.4191 5.7154 5.1674 5.0694 5.1641 4.7813 3.4025 4.3189 5.6291 4.5486 2.5002 4.3103 2.8081 2.8112 3.2331 4.5700 3.9878 4.3360 3.7588 3.8263 2.5290 3.5541 4.7783 6.4207 6.4054 6.5379 6.9347 4.7092 1.8069 1.6582 4.2926 2.9428 1.9490 2.5924 3.1294 2.9678 1.5279 1.2506 1.2508 1.2571 2.5437 1.5647 1.4520 2.2613 2.3288 1.9960 1.5926 3.3579 5.5050 5.1772 1.4498 1.4268 2.6278 1.4664 1.4362 2.6136 1.9538 2.8503 2.2373 2.3723 1.6184 1.7018 1.6689 1.3772 1.0664 1.0698 1.2185 1.1275 1.2918 1.8824 1.3459 2.0290 1.5595 2.7461 1.4259 2.6114 1.3751 1.4165 1.8829 1.5703 1.3154 9.0148 9.2370 1.9724 2.1717 2.0098 1.2105 1.2838 1.9694 2.1747 1.7562 6.6687 7.2726 6.9195 5.5894 6.5311 6.7350 6.2178 6.3137 1.0626 1.0711 1.0740 1.0929 1.1035 1.0870 1.0852 1.0852 1.0893 1.0879 1.0881 1.0968 1.0924 1.0925 1.0960 1.0961 1.0968 1.1013 1.1013 0.0003 0.0007 0.0022 0.0023 0.0033 0.0036 0.0231 0.0287 0.0241 0.0667 0.0687 0.0844 0.0981 0.1295 0.1055 0.1654 0.3150 0.3168 0.1983 0.3535 0.2653 0.2659 0.3266 0.4668 0.4791 0.5544 0.5193 0.6516 0.4689 0.7260 1.0410 1.4222 1.4193 1.6145 1.7904 1.3070 0.5159 0.4775 1.3677 0.9788 0.6676 0.9140 1.1591 1.1677 0.6142 0.5439 0.5441 0.5763 1.1753 0.8052 0.7673 1.2256 1.2714 1.1060 0.8926 1.9241 3.1748 2.9896 0.8411 0.8278 1.5791 0.8833 0.8665 1.6073 1.2218 1.8069 1.4909 1.6273 1.1247 1.1873 1.1663 1.0749 0.8659 0.8693 1.0081 0.9396 1.0850 1.6227 1.1856 1.8247 1.4472 2.6578 1.4184 2.6091 1.4004 1.4514 1.9423 1.6693 1.4488 10.2301 10.4868 2.3030 2.6350 2.4411 1.4775 1.6231 2.4956 2.8089 2.2746 9.4887 10.3999 10.0167 8.2608 9.7719 10.1264 9.4965 9.6654 5.5124 5.7298 5.7693 5.9250 6.1670 6.2425 6.2636 6.2654 6.2946 6.3171 6.3197 6.3971 6.3871 6.3899 6.4476 6.4493 6.4696 6.5223 6.5225 0.6992 0.5502 1.3133 1.4064 0.3184 0.2788 3.2531 2.8085 0.9127 2.2706 0.3963 0.9290 3.7627 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