Gaussian 09 GINC-KIMIK2073 CBGUSER 000228452 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.2341999999998 0 1 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20290.inp" -scrdir="/scratch/" chk=000228452.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 000228452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 10 4 5 7 8 9 6 12 13 10 25 14 26 15 27 11 17 18 19 28 20 29 16 30 16 31 32 22 33 23 34 21 35 21 36 37 24 38 24 39 40 1.2131 1.2144 1.4762 1.5155 1.3351 1.4038 1.4052 1.4876 1.4057 1.4032 1.4949 1.0946 1.3972 1.0934 1.3961 1.0926 1.4905 1.4028 1.4049 1.396 1.0941 1.397 1.0926 1.3985 1.0893 1.3993 1.0891 1.0887 1.3972 1.0922 1.3963 1.0938 1.3992 1.089 1.3992 1.0893 1.0901 1.3993 1.0891 1.3991 1.0888 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 8 1 1 3 5 5 12 3 3 10 4 4 14 4 4 15 2 2 7 10 10 17 6 6 19 6 6 20 8 8 16 9 9 16 14 14 15 11 11 22 11 11 23 12 12 21 13 13 21 19 19 20 17 17 24 18 18 24 22 22 23 3 3 3 4 4 4 5 5 5 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 5 7 7 8 9 9 3 6 6 12 13 13 10 25 25 14 26 26 15 27 27 7 11 11 17 18 18 19 28 28 20 29 29 16 30 30 16 31 31 15 32 32 22 33 33 23 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 114.4314 125.806 119.7396 120.476 119.592 119.9307 120.1262 122.8753 116.9983 118.2038 122.0163 119.7789 124.6491 122.2266 113.1157 119.8166 120.1058 120.0731 119.8788 119.8348 120.2861 120.8234 122.4932 116.6414 121.7854 118.3685 119.842 120.1276 119.2096 120.6627 119.9132 120.3989 119.6878 120.2296 119.7149 120.055 120.164 119.8214 120.0145 119.9793 120.0267 119.994 119.895 120.3474 119.7562 120.0916 119.2393 120.6688 119.8962 119.998 120.1057 120.1213 119.8575 120.0213 120.1623 119.9299 119.9078 120.1044 119.8727 120.0229 119.9003 119.9917 120.1076 120.1646 119.9061 119.9292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 8 8 1 1 3 3 5 5 13 13 5 5 12 12 3 3 25 25 4 4 26 26 4 4 27 27 2 2 7 7 10 10 18 18 10 10 17 17 6 6 28 28 6 6 29 29 8 8 30 30 9 9 31 31 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 17 17 38 38 18 18 39 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 22 22 22 22 23 23 23 23 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 8 9 8 9 1 6 1 6 10 25 10 25 14 26 14 26 15 27 15 27 12 13 12 13 19 28 19 28 20 29 20 29 2 11 2 11 16 30 16 30 16 31 16 31 17 18 17 18 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 15 32 15 32 14 32 14 32 24 38 24 38 24 39 24 39 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 40 -129.7655 49.8355 51.996 -128.403 -83.4728 96.4107 94.8819 -85.2345 -1.3446 179.7951 -179.4976 1.6422 179.4914 -1.2776 -0.1082 179.1228 -179.7746 0.3932 -0.1714 179.9964 -4.2256 175.4048 175.8944 -4.4753 179.9269 0.023 0.288 -179.6159 -179.8438 0.041 -0.2191 179.6657 -81.0534 101.2443 97.8983 -79.804 0.2117 179.954 -179.0195 0.7228 0.3486 -179.7252 -179.82 0.1062 167.7936 -11.471 -14.5457 166.1897 -179.6208 -0.0527 -0.3668 179.2013 179.8359 0.0395 0.5565 -179.2398 -0.1687 179.9349 179.7337 -0.1626 0.032 179.9968 -179.8536 0.1113 -0.0356 179.8872 -179.777 0.1458 -0.246 179.8312 179.828 -0.0948 -0.023 179.8793 -179.5937 0.3086 -0.3546 179.8404 179.4388 -0.3662 -0.0195 -179.9596 179.8767 -0.0634 0.0882 -179.9718 -179.8767 0.0634 0.2262 -179.8966 -179.676 0.2012 -0.0368 -179.9139 179.7681 -0.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 13427 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.77D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00316 0.00489 0.00951 0.01302 0.01716 0.01731 0.01749 0.01932 0.02014 0.02040 0.02052 0.02053 0.02075 0.02081 0.02087 0.02097 0.02098 0.02102 0.02103 0.02104 0.02110 0.02111 0.02112 0.02114 0.02116 0.02120 0.02121 0.02122 0.02125 0.02143 0.02173 0.02267 0.02533 0.02937 0.04192 0.04552 0.15307 0.15816 0.15901 0.15980 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16016 0.16024 0.16046 0.16097 0.20516 0.21952 0.21996 0.22005 0.22007 0.22018 0.22022 0.22551 0.23282 0.23515 0.23676 0.24319 0.24881 0.25081 0.25431 0.27460 0.29122 0.29798 0.31536 0.32556 0.33907 0.34334 0.34350 0.34382 0.34406 0.34511 0.34590 0.34802 0.34829 0.34895 0.34905 0.34920 0.34927 0.34942 0.34957 0.35067 0.35252 0.36679 0.40246 0.41498 0.41527 0.41604 0.41997 0.42218 0.44532 0.45108 0.45243 0.45353 0.45626 0.45724 0.45832 0.45865 0.45908 0.46105 0.46185 0.47277 0.49647 0.54720 0.68409 0.74899 0.98317 RFO step: Lambda=-2.40955009D-08. 1 2 3 0.00172674 0.00000105 0.00000000 0.00000052 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.39765 2.40871 2.81246 2.89145 2.60695 2.69724 2.70023 2.83455 2.68954 2.68676 2.81964 2.07901 2.66573 2.06388 2.66209 2.06664 2.84374 2.68609 2.68641 2.65950 2.06949 2.66727 2.06833 2.67083 2.07041 2.67392 2.07045 2.07097 2.66734 2.07008 2.66143 2.06937 2.67861 2.06994 2.67282 2.06965 2.07086 2.67297 2.07002 2.67709 2.07009 2.07085 2.03717 2.26707 1.97657 2.12343 2.09286 2.06575 2.09918 2.11403 2.06991 2.06278 2.13594 2.08401 2.28551 2.02233 1.97375 2.10284 2.08058 2.09971 2.10669 2.08379 2.09224 2.14750 2.09282 2.04190 2.13561 2.06626 2.08093 2.10027 2.06350 2.11941 2.09648 2.09166 2.09502 2.10545 2.08151 2.09623 2.10177 2.08534 2.09608 2.08375 2.10021 2.09923 2.09915 2.09713 2.08649 2.10214 2.06166 2.11937 2.09400 2.09545 2.09373 2.09631 2.09223 2.09464 2.09525 2.09418 2.09375 2.09599 2.09271 2.09447 2.09459 2.09468 2.09392 2.09350 2.09429 2.09539 -2.54260 0.54699 0.67882 -2.51477 -1.16029 1.99332 1.91467 -1.21491 0.03114 3.10704 -3.03286 0.04304 3.09627 -0.05669 0.00590 3.13613 -3.10707 0.06728 -0.01578 -3.12461 -0.12744 2.98147 3.00203 -0.17225 3.12027 -0.01847 0.01036 -3.12838 -3.11270 0.02188 -0.00418 3.13041 -0.75577 2.43335 2.45008 -0.64399 0.00345 -3.13839 -3.12665 0.01468 0.01639 -3.12386 3.12507 -0.01519 2.89143 -0.22017 -0.29612 2.87546 -3.11798 -0.00713 -0.00661 3.10423 3.12453 -0.01226 0.01196 -3.12482 -0.00810 3.13594 3.13054 -0.00860 -0.00422 3.13584 -3.13879 0.00127 -0.00313 3.13999 3.13872 -0.00135 -0.00677 3.13330 3.13348 -0.00963 -0.00372 3.13209 -3.11476 0.02106 -0.00694 3.13611 3.12968 -0.01046 -0.00037 -3.13872 3.13878 0.00043 0.00654 -3.13830 -3.13352 0.00482 0.00884 -3.13795 -3.12697 0.00942 -0.00351 -3.13991 3.13662 0.00023 0.00003 0.00006 0.00002 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00005 -0.00006 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00002 -0.00008 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00006 -0.00008 0.00010 -0.00006 -0.00004 0.00005 -0.00006 0.00000 0.00005 -0.00010 0.00004 0.00023 -0.00012 -0.00012 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00007 0.00005 -0.00005 0.00000 -0.00002 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-0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00069 -0.00061 -0.00079 -0.00071 -0.00007 -0.00004 0.00002 0.00005 -0.00004 0.00000 -0.00014 -0.00010 -0.00001 -0.00004 -0.00009 -0.00012 0.00003 0.00003 0.00011 0.00011 0.00010 0.00016 0.00007 0.00013 0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00005 0.00021 0.00027 0.00017 0.00022 0.00004 -0.00003 0.00007 0.00000 -0.00007 -0.00006 -0.00007 -0.00006 0.00007 -0.00010 0.00001 -0.00016 -0.00002 -0.00001 0.00015 0.00016 0.00000 0.00012 -0.00016 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00003 0.00007 0.00004 0.00002 0.00004 0.00001 0.00003 -0.00007 -0.00005 -0.00007 -0.00006 0.00008 0.00007 -0.00005 -0.00005 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00007 0.00011 0.00004 -0.00007 0.00003 -0.00001 0.00005 -0.00004 -0.00004 0.00002 -0.00014 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00013 -0.00018 0.00011 -0.00005 -0.00005 0.00004 -0.00003 -0.00001 0.00009 -0.00013 0.00004 0.00031 -0.00014 -0.00017 0.00002 0.00002 -0.00004 0.00003 0.00008 -0.00011 0.00004 -0.00006 0.00002 -0.00006 0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00139 -0.00124 -0.00155 -0.00140 -0.00009 0.00024 0.00005 0.00039 -0.00006 -0.00005 -0.00023 -0.00021 0.00015 0.00025 0.00001 0.00011 -0.00010 -0.00003 0.00005 0.00012 -0.00058 -0.00067 -0.00092 -0.00101 -0.00009 -0.00006 0.00000 0.00002 0.00020 0.00026 0.00011 0.00018 0.00089 0.00105 0.00088 0.00104 -0.00002 0.00000 -0.00012 -0.00010 -0.00009 -0.00004 -0.00016 -0.00011 -0.00021 -0.00030 -0.00037 -0.00045 0.00004 0.00007 0.00013 0.00015 -0.00002 0.00006 -0.00010 -0.00002 -0.00010 -0.00013 -0.00012 -0.00016 -0.00012 -0.00013 -0.00019 -0.00019 -0.00002 -0.00002 -0.00004 -0.00005 0.00007 0.00008 0.00002 0.00003 -0.00008 -0.00008 -0.00010 -0.00011 0.00002 0.00001 -0.00006 -0.00008 0.00009 0.00010 0.00012 0.00013 0.00002 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00003 0.00000 0.00005 0.00002 2.39772 2.40882 2.81250 2.89138 2.60697 2.69723 2.70028 2.83450 2.68950 2.68678 2.81950 2.07902 2.66571 2.06388 2.66207 2.06662 2.84369 2.68606 2.68641 2.65950 2.06949 2.66725 2.06832 2.67081 2.07041 2.67391 2.07044 2.07097 2.66734 2.07007 2.66142 2.06936 2.67859 2.06993 2.67282 2.06964 2.07086 2.67295 2.07002 2.67708 2.07008 2.07085 2.03723 2.26720 1.97639 2.12354 2.09282 2.06570 2.09922 2.11400 2.06990 2.06287 2.13581 2.08405 2.28582 2.02219 1.97358 2.10286 2.08060 2.09967 2.10672 2.08387 2.09213 2.14754 2.09275 2.04191 2.13555 2.06630 2.08095 2.10024 2.06351 2.11943 2.09646 2.09163 2.09507 2.10548 2.08149 2.09621 2.10177 2.08534 2.09607 2.08373 2.10021 2.09925 2.09914 2.09712 2.08652 2.10212 2.06165 2.11940 2.09400 2.09547 2.09371 2.09629 2.09226 2.09463 2.09527 2.09416 2.09375 2.09599 2.09272 2.09447 2.09459 2.09468 2.09391 2.09351 2.09428 2.09539 -2.54399 0.54575 0.67727 -2.51618 -1.16038 1.99356 1.91472 -1.21452 0.03108 3.10699 -3.03308 0.04283 3.09642 -0.05643 0.00590 3.13623 -3.10718 0.06725 -0.01573 -3.12449 -0.12803 2.98080 3.00111 -0.17326 3.12018 -0.01853 0.01035 -3.12836 -3.11250 0.02215 -0.00406 3.13059 -0.75488 2.43440 2.45096 -0.64295 0.00343 -3.13839 -3.12678 0.01459 0.01630 -3.12390 3.12491 -0.01529 2.89122 -0.22047 -0.29648 2.87501 -3.11793 -0.00706 -0.00648 3.10439 3.12451 -0.01219 0.01186 -3.12484 -0.00820 3.13581 3.13042 -0.00876 -0.00434 3.13572 -3.13897 0.00108 -0.00314 3.13997 3.13868 -0.00140 -0.00669 3.13338 3.13350 -0.00961 -0.00380 3.13201 -3.11486 0.02095 -0.00692 3.13611 3.12962 -0.01054 -0.00028 -3.13862 3.13890 0.00057 0.00656 -3.13829 -3.13349 0.00484 0.00883 -3.13793 -3.12697 0.00945 -0.00348 -3.13990 3.13667 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.007915 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.697159e-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 1 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 5 10 4 5 7 8 9 6 12 13 10 25 14 26 15 27 11 17 18 19 28 20 29 16 30 16 31 32 22 33 23 34 21 35 21 36 37 24 38 24 39 40 1.2688 1.2746 1.4883 1.5301 1.3795 1.4273 1.4289 1.5 1.4232 1.4218 1.4921 1.1002 1.4106 1.0922 1.4087 1.0936 1.5048 1.4214 1.4216 1.4073 1.0951 1.4115 1.0945 1.4133 1.0956 1.415 1.0956 1.0959 1.4115 1.0954 1.4084 1.0951 1.4175 1.0954 1.4144 1.0952 1.0959 1.4145 1.0954 1.4167 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 8 1 1 3 5 5 12 3 3 10 4 4 14 4 4 15 2 2 7 10 10 17 6 6 19 6 6 20 8 8 16 9 9 16 14 14 15 11 11 22 11 11 23 12 12 21 13 13 21 19 19 20 17 17 24 18 18 24 22 22 23 3 3 3 4 4 4 5 5 5 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 5 7 7 8 9 9 3 6 6 12 13 13 10 25 25 14 26 26 15 27 27 7 11 11 17 18 18 19 28 28 20 29 29 16 30 30 16 31 31 15 32 32 22 33 33 23 34 34 21 35 35 21 36 36 20 37 37 24 38 38 24 39 39 23 40 40 116.7213 129.8934 113.2491 121.6638 119.9123 118.359 120.2743 121.125 118.597 118.1885 122.3805 119.4049 130.9503 115.8708 113.0876 120.4841 119.2082 120.3045 120.7044 119.3925 119.8766 123.0425 119.9096 116.9921 122.3616 118.3878 119.2287 120.3367 118.2296 121.4335 120.1196 119.8432 120.036 120.6334 119.2615 120.1051 120.4226 119.481 120.0963 119.3899 120.333 120.277 120.2726 120.157 119.5472 120.4436 118.1247 121.4311 119.9775 120.0605 119.9619 120.1096 119.8762 120.0142 120.0488 119.9878 119.9631 120.0913 119.9036 120.0043 120.011 120.0162 119.9727 119.9486 119.9939 120.0568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 8 8 1 1 3 3 5 5 13 13 5 5 12 12 3 3 25 25 4 4 26 26 4 4 27 27 2 2 7 7 10 10 18 18 10 10 17 17 6 6 28 28 6 6 29 29 8 8 30 30 9 9 31 31 11 11 33 33 11 11 34 34 12 12 35 35 13 13 36 36 17 17 38 38 18 18 39 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 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 22 22 22 22 23 23 23 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 16 16 16 16 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 8 9 8 9 1 6 1 6 10 25 10 25 14 26 14 26 15 27 15 27 12 13 12 13 19 28 19 28 20 29 20 29 2 11 2 11 16 30 16 30 16 31 16 31 17 18 17 18 22 33 22 33 23 34 23 34 21 35 21 35 21 36 21 36 15 32 15 32 14 32 14 32 24 38 24 38 24 39 24 39 20 37 20 37 19 37 19 37 23 40 23 40 22 40 22 -145.68 31.3405 38.8937 -144.0858 -66.4796 114.209 109.7024 -69.6091 1.7842 178.02 -173.7698 2.4661 177.403 -3.248 0.3378 179.6869 -178.0223 3.8548 -0.9041 -179.027 -7.3019 170.8255 172.0034 -9.8692 178.7781 -1.0582 0.5933 -179.243 -178.3447 1.2538 -0.2392 179.3593 -43.3024 139.4205 140.3792 -36.8978 0.1978 -179.8168 -179.1441 0.8413 0.9393 -178.9841 179.0532 -0.8702 165.667 -12.6148 -16.9663 164.7519 -178.6468 -0.4084 -0.379 177.8595 179.0224 -0.7022 0.6854 -179.0391 -0.4641 179.6761 179.3668 -0.493 -0.2416 179.6705 -179.8393 0.0728 -0.1791 179.9081 179.8355 -0.0772 -0.3876 179.5252 179.5353 -0.5519 -0.2133 179.4557 -178.4625 1.2065 -0.3979 179.6856 179.3174 -0.5991 -0.0212 -179.8351 179.8387 0.0248 0.3745 -179.8116 -179.5375 0.2764 0.5063 -179.7914 -179.1624 0.54 -0.2012 -179.9034 179.7153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2341999999998 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0.24456 0.51826 0.24503 0.0126 0.0542 0.2241 0.2309 -110.6141 -134.5275 -135.7117 -1.2363 -6.7003 4.2001 16.3370 -7.5764 -8.7606 -1.2363 -6.7003 4.2001 52.6271 -16.2035 -10.7970 -11.8821 43.8596 53.3853 2.5732 -12.6859 -3.1386 -13.2911 -6554.4664 -2086.3818 -1794.6247 324.3837 -221.8663 552.3751 -240.1750 -48.9571 -239.6783 -1577.3669 -1574.8773 -673.0619 -209.6617 -7.6260 218.3161 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536058 0.000000 2.430724 3.187907 0.000000 3.140835 3.411844 1.488290 0.000000 1.268783 4.632235 1.530091 2.569844 0.000000 2.413969 5.274176 2.605417 3.667136 1.499978 0.000000 3.333324 2.434145 1.379536 2.598413 2.431194 3.158542 0.000000 4.546304 2.940250 2.546063 1.427317 3.826881 4.674343 3.216123 0.000000 3.008425 4.759421 2.525420 1.428901 2.975879 4.189482 3.781380 2.452854 0.000000 4.718277 1.274635 2.612970 3.312211 3.894402 4.598645 1.492090 3.387592 4.591696 0.000000 5.492784 2.408757 3.806270 4.621903 4.858637 5.562260 2.555204 4.797505 5.758962 1.504840 0.000000 2.837025 6.643325 3.892710 4.911401 2.508472 1.423242 4.412352 6.014899 5.168602 5.871501 6.669450 0.000000 3.702231 4.934284 3.005120 3.954140 2.560389 1.421774 3.298957 4.566707 4.780110 4.497772 5.584975 2.456436 0.000000 5.511079 4.061242 3.835363 2.463731 4.966167 5.832884 4.602697 1.410642 2.821973 4.670953 6.006707 7.100219 5.743296 0.000000 4.337616 5.514390 3.822138 2.466144 4.349539 5.458020 5.010709 2.826593 1.408716 5.598725 6.790909 6.406928 5.918754 2.441832 0.000000 5.436984 5.236759 4.342403 2.854914 5.187234 6.173745 5.353044 2.453410 2.450581 5.641244 6.907397 7.279756 6.339240 1.413342 1.414976 0.000000 5.191321 3.694598 4.119677 5.123201 4.814064 5.568063 2.969194 5.635505 6.046352 2.564140 1.421415 6.447931 5.883054 6.861638 7.195741 7.562771 0.000000 6.896172 2.831862 5.069315 5.714373 6.217598 6.848364 3.835111 5.603543 6.898924 2.513885 1.421586 7.986995 6.697695 6.685207 7.792906 7.708765 2.452487 0.000000 4.241963 7.531699 5.058205 6.065732 3.809815 2.455523 5.446492 7.022869 6.401341 6.828197 7.612850 1.407347 2.832255 8.097077 7.572320 8.350648 7.443893 8.847649 0.000000 4.864238 6.084174 4.415292 5.322644 3.845978 2.455132 4.596992 5.833292 6.092680 5.697077 6.690790 2.828901 1.411457 6.939553 7.164036 7.545308 6.967642 7.711731 2.453063 0.000000 5.081621 7.292707 5.270076 6.238603 4.333505 2.834464 5.523674 6.947323 6.797806 6.755164 7.623539 2.446082 2.448612 8.028701 7.906454 8.469598 7.676068 8.725820 1.417460 1.414397 0.000000 6.397672 4.855598 5.520401 6.496374 6.130721 6.838892 4.374767 6.974355 7.358548 3.851551 2.456743 7.596841 7.169332 8.149838 8.472938 8.837803 1.411498 2.827222 8.536887 8.166431 8.797467 0.000000 7.842590 4.235229 6.259032 6.970965 7.282193 7.912449 5.000644 6.947703 8.073119 3.816749 2.456281 8.936225 7.847213 8.001681 8.985584 8.963209 2.829425 1.408369 9.780348 8.804744 9.721722 2.451195 0.000000 7.630415 5.074091 6.449651 7.308620 7.247415 7.910167 5.219710 7.546205 8.276807 4.341312 2.837249 8.765864 8.054806 8.657777 9.291805 9.473785 2.448490 2.446681 9.642414 9.009017 9.755210 1.414476 1.416653 0.000000 3.350698 3.269318 2.106652 3.530214 2.498941 2.899908 1.100167 4.267138 4.576707 2.173506 2.728672 3.950471 3.128354 5.659379 5.893973 6.356313 2.762680 4.040907 4.898431 4.269681 5.031687 4.071199 5.023772 5.037461 0.000000 5.066112 2.116771 2.760092 2.179780 4.157658 4.806685 2.983014 1.092159 3.442600 2.834779 4.277540 6.215547 4.440369 2.176586 3.918699 3.442922 5.311974 4.925199 7.112433 5.631454 6.865996 6.622793 6.315530 7.052416 4.010346 0.000000 2.258056 5.412810 2.729741 2.184409 2.657475 3.943908 3.989847 3.444909 1.093617 5.005522 6.021231 4.684061 4.830577 3.915467 2.171480 3.439566 6.056799 7.274434 5.992504 6.107997 6.604957 7.318586 8.353570 8.375746 4.577421 4.348029 0.000000 2.480054 7.131937 4.188533 5.146253 2.673845 2.167813 4.786680 6.398953 5.163104 6.267855 6.957957 1.095128 3.438176 7.426120 6.400682 7.437247 6.554674 8.334828 2.188026 3.923699 3.448711 7.637468 9.207147 8.900844 4.329275 6.727586 4.472733 0.000000 4.042089 4.018262 2.632176 3.426333 2.787960 2.183613 2.817031 3.759411 4.484716 3.787857 5.018219 3.449069 1.094513 4.966001 5.537650 5.746347 5.559707 6.023774 3.926757 2.176398 3.440398 6.888520 7.264078 7.640961 2.935112 3.474992 4.769142 4.339682 0.000000 6.550653 4.284347 4.711702 3.450811 5.919972 6.681089 5.301257 2.168219 3.917560 5.133525 6.439205 7.989039 6.412825 1.095616 3.437529 2.179749 7.444576 6.914820 8.904716 7.524711 8.701472 8.685585 8.236024 9.039664 6.368894 2.497345 5.011070 8.392362 5.535119 0.000000 4.727528 6.565430 4.693129 3.454195 4.984182 6.095212 5.922891 3.922187 2.168883 6.579526 7.699502 6.871471 6.695497 3.437218 1.095634 2.181142 7.982956 8.735186 8.046420 7.895966 8.505859 9.215415 9.874388 10.093801 6.737028 5.014261 2.492731 6.726329 6.432668 4.347216 0.000000 6.438404 6.148981 5.438231 3.950826 6.247538 7.205144 6.433686 3.446235 3.443485 6.645066 7.883896 8.270973 7.344319 2.182434 2.183309 1.095912 8.567687 8.604038 9.311728 8.499359 9.415911 9.809126 9.841388 10.393752 7.446980 4.348338 4.344175 8.408965 6.746685 2.516352 2.516943 0.000000 4.229521 4.040734 3.565745 4.677989 3.998197 4.819484 2.628330 5.446029 5.451154 2.796053 2.187432 5.589555 5.355985 6.690908 6.689925 7.240836 1.095437 3.448420 6.663557 6.475465 7.054957 2.171935 3.924551 3.437738 2.283293 5.294505 5.301110 5.587472 5.190804 7.407300 7.402686 8.275611 0.000000 7.350633 2.477176 5.276376 5.734937 6.559253 7.135117 4.131953 5.355024 6.993556 2.677342 2.165115 8.371173 6.805974 6.338210 7.761485 7.483724 3.434191 1.095062 9.182000 7.789448 8.923299 3.921943 2.188869 3.448974 4.510322 4.547664 7.516915 8.813906 5.998257 6.405383 8.757783 8.319073 4.339876 0.000000 4.897314 8.576990 6.025816 7.021603 4.681378 3.448427 6.422364 8.040689 7.233494 7.819897 8.522186 2.173665 3.927612 9.082337 8.384945 9.246408 8.233062 9.773710 1.095362 3.444811 2.181709 9.247436 10.637461 10.400439 5.814268 8.175699 6.716583 2.527198 5.022114 9.918652 8.763167 10.184315 7.403419 10.164419 0.000000 5.832069 6.214036 5.049399 5.853915 4.732090 3.446946 5.110508 6.123987 6.741238 6.002704 7.018321 3.924092 2.175259 7.181955 7.719044 7.920788 7.458751 7.886300 3.445504 1.095212 2.179389 8.635618 9.002106 9.341244 4.857248 5.775263 6.895746 5.018860 2.504865 7.624269 8.513269 8.831494 7.102330 7.837535 4.349446 0.000000 6.153203 8.203125 6.339776 7.285336 5.429266 3.930315 6.538536 7.923733 7.848611 7.707046 8.539530 3.438232 3.440683 8.974261 8.914919 9.436319 8.603062 9.578053 2.182392 2.179369 1.095851 9.671067 10.542229 10.585683 6.013011 7.793626 7.667419 4.357036 4.344464 9.593768 9.501198 10.352768 8.020846 9.747920 2.512234 2.509557 0.000000 6.532084 5.822394 6.052287 7.083875 6.441400 7.146856 5.016952 7.719821 7.806826 4.736671 3.448340 7.728529 7.635975 8.893153 8.961685 9.464438 2.175753 3.922580 8.671366 8.596289 9.072292 1.095408 3.444021 2.179516 4.582990 7.466261 7.620626 7.640370 7.492668 9.507311 9.616881 10.441667 2.497891 5.017244 9.276669 9.153807 9.933473 0.000000 8.899037 4.889824 7.216923 7.846087 8.300611 8.896996 5.965286 7.679953 8.975998 4.687385 3.448373 9.949338 8.737173 8.654964 9.811743 9.675725 3.924868 2.174178 10.749479 9.646904 10.611807 3.443527 1.095445 2.181167 6.030140 6.980167 9.322404 10.259981 8.096190 8.772733 10.718961 10.500156 5.019961 2.527463 11.620503 9.756952 11.394472 4.348753 0.000000 8.565381 6.145052 7.508546 8.373157 8.246247 8.893224 6.289253 8.623517 9.298965 5.437090 3.933097 9.676605 9.065933 9.710387 10.304952 10.502921 3.440830 3.439324 10.525968 9.975714 10.666050 2.179770 2.182405 1.095849 6.050298 8.135909 9.357359 9.768578 8.689655 10.078819 11.075227 11.404935 4.340834 4.357898 11.233333 10.306821 11.465593 2.510091 2.512788 0.000000 0.2561794 0.1653909 0.1193830 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= 261 261 261 261 261 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 15576 NPrTT= 80752 LenC2= 13241 LenP2D= 41465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 262 262 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.667263888166 -996.785955548256 -0.118691660090 -996.890469214107 -0.104513665851 -996.094311061931 0.796158152176 -996.959302210186 -0.864991148255 -997.022289287531 -0.062987077345 -997.026970412969 -0.004681125438 -997.027249597618 -0.000279184649 -997.027292908188 -0.000043310570 -997.027301490681 -0.000008582493 -997.027253384590 0.000048106091 -997.027263319067 -0.000009934477 -997.027261657542 0.000001661525 -997.027263539739 -0.000001882197 -997.027263599628 -0.000000059889 -997.027263600612 -0.000000000984 -997.027263600678 -0.000000000066 -997.027263600728 -0.000000000050 -997.027263601 18 9.932191551545e+02 -5.977519621496e+03 2.158949101391e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. 4.95675931e-03 2.13217089e-02 8.81679585e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 0.015417320 0.053882526 -0.056536836 -0.017368125 -0.060974890 0.047027687 -0.014775277 0.002076931 -0.013137109 0.003464210 0.005936687 0.004990622 -0.009197125 -0.044837101 0.050223437 0.004770777 0.002065689 -0.004241384 0.009404756 0.005031929 0.017705292 -0.000130267 -0.006486081 0.010246469 -0.001969327 0.008147795 -0.006726258 0.019836104 0.052373228 -0.039618988 -0.006415208 -0.003419545 0.004058566 -0.001631440 0.009594787 -0.006617498 0.005648706 -0.009658475 0.003985295 -0.000367492 -0.008887269 0.004156647 0.000343020 0.001653918 -0.009921204 -0.000091946 -0.009045992 -0.006621255 -0.006172611 0.007718923 -0.005980538 0.002485208 -0.008426043 0.007914072 -0.004170670 0.008604800 -0.004244688 -0.001764318 -0.007943555 0.006511141 -0.010101146 -0.001135153 0.006533182 0.001606143 0.006853462 -0.007456481 0.004630286 -0.006813149 0.006383093 0.010756865 0.003076138 -0.004085230 -0.003255604 0.004307934 -0.000426518 -0.000893369 0.000275043 0.000288345 0.000175440 0.001625122 -0.000231172 0.001561396 -0.000111337 -0.000752830 0.001348695 -0.000251071 0.000253285 -0.000303309 -0.003935676 0.001676271 0.000328088 0.000543390 -0.004435810 -0.000144936 -0.003916812 -0.002983186 -0.002311832 0.000634375 -0.000319516 -0.001660207 -0.000308748 0.000621995 -0.002949764 0.003222151 -0.000656798 -0.001082749 -0.002904717 0.002647448 -0.003449014 0.000014603 0.001945232 0.001028870 0.002703674 -0.003143949 0.003497445 -0.002073693 0.002053440 0.003902408 0.000786203 -0.001084271 0.060974890 0.014427149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.045130085263 -997.045139517255 -0.000009431992 -997.045140486174 -0.000000968919 -997.045140200431 0.000000285743 -997.045105935016 0.000034265416 -997.045112236054 -0.000006301039 -997.045106529447 0.000005706607 -997.045113196423 -0.000006666975 -997.045113445992 -0.000000249569 -997.045113448024 -0.000000002033 -997.045113448081 -0.000000000057 -997.045113448170 -0.000000000089 -997.045113448216 -0.000000000045 -997.045113448 13 9.919051215158e+02 -5.880014735254e+03 2.110991952301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. (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 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 -18.766582 -18.757279 -10.002239 -9.995292 -9.945902 -9.932292 -9.928354 -9.926541 -9.925528 -9.925465 -9.924191 -9.923927 -9.923703 -9.922507 -9.922322 -9.921712 -9.919168 -9.918039 -9.915933 -9.909177 -9.906050 -9.904699 -9.903924 -9.901283 -0.961188 -0.949107 -0.795486 -0.789194 -0.782954 -0.746694 -0.706020 -0.700456 -0.692236 -0.687041 -0.674397 -0.671511 -0.623882 -0.584022 -0.568619 -0.561453 -0.554460 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22.558787 22.586904 22.596283 22.602212 22.655137 22.661834 22.666772 22.674764 22.678064 22.689196 22.740548 22.760166 22.764882 22.780420 41.543360 41.552894 29.116742 29.116896 15.954593 15.955522 15.953838 15.953507 15.956014 15.954217 15.953525 15.954458 15.952836 15.955572 15.955541 15.954515 15.956043 15.954419 15.955638 15.955631 15.954451 15.955877 15.955381 15.955399 15.954021 15.953769 2.610533 2.612114 1.520099 1.514905 1.508659 1.588578 1.652612 1.627145 1.623323 1.618197 1.616641 1.637114 1.673662 1.617714 1.511704 1.474259 1.485114 1.461147 1.535181 1.427369 1.217467 1.076152 1.295014 1.342589 1.344202 1.379295 1.457464 1.417748 1.371264 1.392573 1.345289 1.300139 1.433996 1.495922 1.197913 1.684454 1.492079 1.284420 1.569730 1.469868 1.147754 1.414683 1.374601 1.387062 1.343074 1.410971 1.421910 1.467714 1.420847 1.327579 1.248393 1.251007 1.232523 1.262845 1.183130 1.401745 2.317838 2.216835 1.787547 1.744469 1.444203 1.412108 1.389129 1.390460 1.563885 1.744657 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2.467920 2.423488 2.440236 2.405306 2.666238 2.625027 2.725395 2.570765 2.920186 2.872929 2.898464 2.832665 2.881596 2.801799 2.889138 2.954497 2.864743 2.900394 2.952156 2.950554 2.940743 2.931634 3.059594 2.988299 2.901828 2.949435 2.839322 2.650562 2.622387 2.726708 2.868796 2.581142 2.759348 2.830929 2.695985 2.748768 2.774030 2.756760 2.783288 2.783856 2.861321 2.920615 2.942266 2.919200 2.991061 5.059917 5.114056 57.412726 57.406914 57.406967 57.412573 57.413016 57.407132 57.406716 57.406049 57.406037 57.402220 57.399527 57.400389 57.389999 57.396204 57.395071 57.392261 57.397123 57.397449 57.395368 57.381547 57.383178 57.380587 105.843957 105.842708 9.919051215158D+02 PT11087.200S Sat Jan 6 17:49:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 -0.170903 -0.180558 0.218020 0.316691 -0.047256 0.306582 -0.446049 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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 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-0.05495 -0.04262 -0.01774 0.01525 0.02937 -0.04573 -0.00584 -0.00908 0.05615 -0.01957 -0.03509 0.04173 0.00540 0.00610 -0.01793 -0.02636 -0.00101 -0.00417 -0.00717 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 C 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 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 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 C 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85912 0.97549 0.88093 1.17096 1.11908 1.07126 0.39688 0.35286 0.25694 1.13254 0.85914 0.97465 0.87839 1.32098 1.04702 0.99458 0.44415 0.21689 0.37077 1.17444 0.81374 0.75659 0.48194 0.84415 0.87612 0.84384 0.03792 -0.12120 0.08321 1.17436 0.81383 0.75048 0.49235 0.80296 0.89827 0.89802 0.20602 -0.15488 -0.17196 1.17463 0.81362 0.78560 0.45672 0.80838 0.80978 0.84297 0.14211 0.14740 0.06068 1.17437 0.81385 0.75345 0.45416 0.84155 0.88319 0.87756 0.07102 -0.07580 -0.08886 1.17436 0.81385 0.74693 0.57018 0.86160 0.90575 0.84822 0.05655 0.24403 0.17648 1.17441 0.81391 0.75695 0.57381 0.74990 0.90034 0.95237 0.21031 0.03348 0.21898 1.17439 0.81395 0.75346 0.57488 0.75291 0.95957 0.89628 0.22288 0.15601 0.08374 1.17460 0.81369 0.78738 0.39595 0.90943 0.85163 0.71079 0.05790 0.03466 0.18555 1.17438 0.81386 0.75418 0.45957 0.88530 0.89508 0.82011 -0.05949 -0.15886 0.11204 1.17441 0.81400 0.75546 0.56063 0.82136 0.87512 0.90514 0.12280 0.15674 0.16811 1.17441 0.81395 0.75634 0.57203 0.84040 0.89372 0.86779 0.12937 0.19725 0.07180 1.17441 0.81411 0.75384 0.53548 0.76961 0.93841 0.89981 0.22287 0.14618 -0.00082 1.17441 0.81410 0.75320 0.53618 0.77177 0.91266 0.92302 0.23926 -0.04831 0.16623 1.17444 0.81413 0.75725 0.53831 0.75929 0.93088 0.90547 0.21826 0.08505 0.05321 1.17440 0.81397 0.75431 0.57276 0.91102 0.89024 0.80360 0.11816 0.09257 0.21349 1.17441 0.81400 0.75528 0.56319 0.88688 0.92804 0.78776 0.06044 0.19761 0.19632 1.17441 0.81413 0.75483 0.53722 0.84176 0.89127 0.87315 0.15996 0.16280 0.02143 1.17441 0.81412 0.75521 0.52922 0.83389 0.87887 0.89426 0.10454 0.08735 0.17004 1.17445 0.81412 0.75977 0.53835 0.83766 0.86742 0.88455 0.18426 0.05020 0.11404 1.17441 0.81412 0.75492 0.52857 0.88878 0.91359 0.80382 0.00919 0.16930 0.18160 1.17441 0.81413 0.75503 0.53295 0.90612 0.89311 0.80670 0.11335 0.02156 0.21311 1.17445 0.81413 0.75915 0.53482 0.90919 0.89468 0.78796 0.14379 0.04697 0.16205 0.51197 0.24060 0.50693 0.19336 0.51141 0.20385 0.51019 0.21280 0.51338 0.22631 0.51582 0.25389 0.51592 0.25564 0.51586 0.25400 0.51553 0.22740 0.51037 0.21410 0.51513 0.24952 0.51495 0.25000 0.51512 0.24942 0.51531 0.25223 0.51535 0.25159 0.51534 0.25113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 -0.216071 -0.239105 0.209250 0.290558 -0.041887 0.295508 -0.397969 -0.384451 -0.388073 0.078424 0.303833 -0.353761 -0.317050 -0.253896 -0.242531 -0.236284 -0.344513 -0.363919 -0.230963 -0.241914 -0.224809 -0.238305 -0.230459 -0.227183 0.247422 0.299710 0.284741 0.277008 0.260319 0.230289 0.228438 0.230139 0.257072 0.275529 0.235342 0.235046 0.235465 0.232460 0.233058 0.233530 0.00000 -2.17636288e-01 6.56022942e-01 8.87501817e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5532 1.6674 2.2558 2.8592 -118.5140 -129.0409 -134.1513 2.2855 -0.9146 6.8000 8.7214 -1.8055 -6.9159 2.2855 -0.9146 6.8000 81.8363 31.5269 43.8155 -13.2837 83.5880 95.8549 -19.2751 -20.6329 -0.0773 -22.9903 -6285.0520 -2890.2489 -2471.9414 133.6731 -441.4279 210.3951 -642.3747 -521.9340 -655.1965 -1503.8117 -1448.6702 -917.8656 -212.9664 -164.6968 88.1008 0 -997.0451134 6.32E-9 1.549E-5 6.4841166,-1.3423337,-5.1417829,1.6991942,-0.6799468,5.0556023 C01 [X(C22H16O2)] -0.2176363 0.6560229 0.8875018 @ 0.000007172 0.000015157 -0.000023212 -0.000015233 -0.000053616 0.000009548 0.000018039 0.000047687 0.000009313 -0.000006028 -0.000045564 0.000014175 -0.000011497 -0.000050887 0.000034935 0.000003160 0.000032675 -0.000017144 -0.000010766 -0.000031309 0.000000310 0.000006773 0.000021250 -0.000008154 -0.000004421 -0.000001353 -0.000002601 0.000006360 0.000097720 -0.000026072 -0.000000287 -0.000014266 0.000003054 0.000009491 -0.000006361 0.000000371 0.000000279 -0.000012019 0.000007090 -0.000003444 -0.000001224 -0.000004228 -0.000001588 0.000000615 0.000004367 0.000001587 -0.000005182 0.000012724 -0.000005273 -0.000006939 -0.000002204 0.000004486 0.000006200 0.000012423 -0.000002834 -0.000001630 -0.000001829 0.000004323 0.000004312 -0.000005760 0.000007341 0.000005818 -0.000011863 0.000005703 -0.000004365 0.000003338 -0.000005332 -0.000000672 -0.000003699 -0.000005961 0.000000681 -0.000004162 0.000003596 0.000006355 -0.000000706 -0.000001612 -0.000003852 0.000006861 0.000001065 -0.000010305 -0.000004477 0.000000652 -0.000001642 -0.000005127 0.000005010 0.000009648 -0.000001366 -0.000003339 0.000000079 0.000005812 0.000000802 -0.000008017 0.000005434 0.000000455 -0.000003397 0.000007821 -0.000004501 -0.000003118 0.000002524 -0.000001785 0.000002602 0.000000367 0.000004477 0.000002675 -0.000002308 -0.000004341 0.000008215 -0.000003932 -0.000000036 0.000006058 -0.000007085 0.000002034 -0.000004341 -0.000004342 -0.000002610 0.000003596 0.000001555 -0.000001917 -0.000001284 -0.000001752 296.2341999999998 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228452 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C22H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.2341999999998 0 1 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21332.inp" -scrdir="/scratch/" chk=000228452-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 000228452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000044 0.091816 0.027345 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.451648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.0725531306 272 640 272 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2341999999998 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536058 0.000000 2.430724 3.187907 0.000000 3.140834 3.411844 1.488290 0.000000 1.268783 4.632235 1.530091 2.569843 0.000000 2.413969 5.274177 2.605417 3.667136 1.499979 0.000000 3.333325 2.434145 1.379537 2.598413 2.431194 3.158542 0.000000 4.546305 2.940250 2.546063 1.427318 3.826881 4.674343 3.216123 0.000000 3.008425 4.759421 2.525420 1.428902 2.975878 4.189482 3.781380 2.452854 0.000000 4.718277 1.274635 2.612970 3.312212 3.894402 4.598645 1.492090 3.387592 4.591697 0.000000 5.492784 2.408757 3.806271 4.621903 4.858637 5.562260 2.555204 4.797504 5.758962 1.504839 0.000000 2.837025 6.643325 3.892709 4.911401 2.508472 1.423242 4.412352 6.014899 5.168602 5.871501 6.669450 0.000000 3.702231 4.934284 3.005120 3.954140 2.560389 1.421774 3.298957 4.566708 4.780110 4.497772 5.584976 2.456435 0.000000 5.511079 4.061242 3.835363 2.463731 4.966166 5.832884 4.602696 1.410642 2.821973 4.670954 6.006707 7.100219 5.743296 0.000000 4.337615 5.514389 3.822138 2.466143 4.349538 5.458020 5.010709 2.826593 1.408715 5.598726 6.790909 6.406928 5.918754 2.441832 0.000000 5.436984 5.236759 4.342403 2.854915 5.187234 6.173745 5.353044 2.453410 2.450581 5.641244 6.907397 7.279756 6.339240 1.413342 1.414976 0.000000 5.191321 3.694598 4.119677 5.123201 4.814064 5.568063 2.969194 5.635505 6.046352 2.564139 1.421416 6.447930 5.883054 6.861638 7.195740 7.562771 0.000000 6.896173 2.831862 5.069316 5.714373 6.217599 6.848364 3.835111 5.603543 6.898924 2.513884 1.421586 7.986996 6.697695 6.685208 7.792907 7.708766 2.452488 0.000000 4.241963 7.531699 5.058205 6.065732 3.809815 2.455523 5.446493 7.022869 6.401342 6.828197 7.612850 1.407347 2.832255 8.097077 7.572320 8.350649 7.443892 8.847649 0.000000 4.864239 6.084174 4.415292 5.322645 3.845979 2.455132 4.596992 5.833293 6.092681 5.697077 6.690790 2.828900 1.411457 6.939554 7.164036 7.545309 6.967642 7.711731 2.453063 0.000000 5.081621 7.292707 5.270076 6.238603 4.333505 2.834463 5.523674 6.947324 6.797806 6.755164 7.623539 2.446082 2.448612 8.028701 7.906453 8.469598 7.676068 8.725820 1.417460 1.414397 0.000000 6.397672 4.855598 5.520400 6.496374 6.130721 6.838892 4.374766 6.974355 7.358548 3.851550 2.456743 7.596841 7.169331 8.149838 8.472937 8.837803 1.411498 2.827222 8.536886 8.166431 8.797467 0.000000 7.842590 4.235229 6.259032 6.970965 7.282193 7.912449 5.000644 6.947702 8.073119 3.816748 2.456281 8.936224 7.847213 8.001681 8.985584 8.963209 2.829425 1.408369 9.780348 8.804744 9.721721 2.451196 0.000000 7.630415 5.074091 6.449651 7.308619 7.247415 7.910167 5.219710 7.546205 8.276806 4.341311 2.837249 8.765863 8.054806 8.657777 9.291804 9.473785 2.448490 2.446680 9.642414 9.009017 9.755210 1.414476 1.416653 0.000000 3.350699 3.269317 2.106652 3.530214 2.498941 2.899908 1.100167 4.267138 4.576707 2.173505 2.728672 3.950471 3.128354 5.659379 5.893972 6.356313 2.762679 4.040907 4.898432 4.269682 5.031687 4.071199 5.023772 5.037460 0.000000 5.066112 2.116771 2.760092 2.179780 4.157658 4.806685 2.983013 1.092158 3.442600 2.834780 4.277540 6.215547 4.440369 2.176586 3.918699 3.442923 5.311974 4.925200 7.112433 5.631454 6.865996 6.622793 6.315529 7.052415 4.010345 0.000000 2.258055 5.412809 2.729740 2.184409 2.657474 3.943908 3.989847 3.444909 1.093617 5.005522 6.021231 4.684061 4.830577 3.915467 2.171479 3.439566 6.056799 7.274433 5.992504 6.107997 6.604957 7.318585 8.353569 8.375745 4.577421 4.348028 0.000000 2.480055 7.131937 4.188533 5.146253 2.673845 2.167813 4.786680 6.398953 5.163104 6.267855 6.957957 1.095129 3.438177 7.426120 6.400681 7.437247 6.554674 8.334828 2.188026 3.923699 3.448711 7.637467 9.207147 8.900844 4.329276 6.727586 4.472733 0.000000 4.042089 4.018262 2.632177 3.426334 2.787960 2.183614 2.817031 3.759411 4.484716 3.787857 5.018219 3.449069 1.094513 4.966001 5.537650 5.746347 5.559707 6.023774 3.926757 2.176398 3.440398 6.888520 7.264078 7.640961 2.935112 3.474992 4.769142 4.339682 0.000000 6.550653 4.284346 4.711702 3.450811 5.919972 6.681089 5.301257 2.168219 3.917560 5.133525 6.439204 7.989039 6.412825 1.095616 3.437529 2.179749 7.444576 6.914820 8.904716 7.524711 8.701471 8.685585 8.236023 9.039663 6.368894 2.497345 5.011069 8.392362 5.535118 0.000000 4.727528 6.565430 4.693129 3.454195 4.984182 6.095213 5.922891 3.922188 2.168883 6.579527 7.699502 6.871472 6.695497 3.437218 1.095634 2.181142 7.982956 8.735186 8.046420 7.895967 8.505859 9.215415 9.874387 10.093800 6.737029 5.014261 2.492732 6.726330 6.432668 4.347216 0.000000 6.438403 6.148981 5.438231 3.950826 6.247537 7.205143 6.433685 3.446235 3.443485 6.645067 7.883895 8.270972 7.344318 2.182434 2.183308 1.095911 8.567686 8.604038 9.311728 8.499359 9.415910 9.809125 9.841387 10.393751 7.446980 4.348338 4.344175 8.408964 6.746684 2.516353 2.516943 0.000000 4.229521 4.040734 3.565745 4.677988 3.998197 4.819484 2.628330 5.446029 5.451154 2.796053 2.187433 5.589555 5.355985 6.690909 6.689925 7.240836 1.095437 3.448420 6.663557 6.475466 7.054957 2.171935 3.924551 3.437738 2.283293 5.294506 5.301110 5.587472 5.190804 7.407300 7.402687 8.275611 0.000000 7.350633 2.477176 5.276376 5.734936 6.559253 7.135117 4.131952 5.355023 6.993556 2.677341 2.165114 8.371172 6.805974 6.338210 7.761484 7.483723 3.434192 1.095062 9.182000 7.789448 8.923299 3.921943 2.188869 3.448974 4.510321 4.547664 7.516914 8.813907 5.998257 6.405382 8.757782 8.319072 4.339876 0.000000 4.897315 8.576990 6.025816 7.021604 4.681379 3.448426 6.422365 8.040689 7.233494 7.819898 8.522186 2.173665 3.927613 9.082337 8.384944 9.246409 8.233061 9.773710 1.095363 3.444812 2.181710 9.247435 10.637460 10.400439 5.814269 8.175699 6.716583 2.527197 5.022114 9.918653 8.763168 10.184315 7.403419 10.164419 0.000000 5.832069 6.214036 5.049399 5.853915 4.732089 3.446945 5.110508 6.123987 6.741238 6.002704 7.018321 3.924091 2.175259 7.181955 7.719043 7.920788 7.458751 7.886300 3.445503 1.095211 2.179389 8.635617 9.002106 9.341243 4.857247 5.775263 6.895745 5.018860 2.504864 7.624269 8.513269 8.831493 7.102330 7.837535 4.349446 0.000000 6.153203 8.203125 6.339777 7.285336 5.429267 3.930314 6.538536 7.923734 7.848612 7.707046 8.539530 3.438232 3.440683 8.974261 8.914919 9.436320 8.603062 9.578053 2.182392 2.179369 1.095851 9.671066 10.542228 10.585682 6.013011 7.793626 7.667418 4.357036 4.344465 9.593768 9.501198 10.352768 8.020845 9.747920 2.512235 2.509557 0.000000 6.532085 5.822394 6.052288 7.083875 6.441400 7.146856 5.016952 7.719821 7.806826 4.736671 3.448340 7.728530 7.635975 8.893153 8.961685 9.464439 2.175753 3.922580 8.671367 8.596289 9.072293 1.095407 3.444021 2.179516 4.582990 7.466261 7.620625 7.640371 7.492668 9.507311 9.616882 10.441666 2.497891 5.017245 9.276669 9.153807 9.933473 0.000000 8.899038 4.889824 7.216923 7.846088 8.300611 8.896997 5.965287 7.679954 8.975999 4.687385 3.448374 9.949338 8.737173 8.654965 9.811744 9.675726 3.924870 2.174178 10.749480 9.646905 10.611807 3.443527 1.095445 2.181167 6.030140 6.980168 9.322404 10.259982 8.096191 8.772733 10.718962 10.500156 5.019962 2.527464 11.620504 9.756952 11.394473 4.348754 0.000000 8.565382 6.145051 7.508546 8.373156 8.246247 8.893224 6.289252 8.623516 9.298965 5.437089 3.933097 9.676604 9.065932 9.710388 10.304952 10.502921 3.440830 3.439323 10.525968 9.975714 10.666049 2.179770 2.182405 1.095849 6.050298 8.135909 9.357358 9.768578 8.689655 10.078819 11.075227 11.404935 4.340834 4.357898 11.233333 10.306821 11.465593 2.510091 2.512788 0.000000 C22H16O2 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 0 296.2341999999998 AuxInfo=1/0/N:16,24,21,14,15,22,23,19,20,8,9,17,18,12,13,7,4,11,6,3,10,5,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:40O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s5;s3;s4;s4;s2s7;s10;s6;s6;s8;s9;s14s15;s11;s11;s12;s13;s19s20;s17;s18;s22s23;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2561794 0.1653909 0.1193830 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= 15576 NPrTT= 80752 LenC2= 13241 LenP2D= 41465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 8.68D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 262 262 263 263 263 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -996.696249912622 -996.797851376622 -0.101601464000 -996.861938755461 -0.064087378839 -996.282712804010 0.579225951451 -997.006984934882 -0.724272130872 -997.038758408439 -0.031773473557 -997.044678107669 -0.005919699231 -997.044929349814 -0.000251242145 -997.045012729789 -0.000083379975 -997.045022013572 -0.000009283783 -997.045153248256 -0.000131234684 -997.045161845421 -0.000008597165 -997.045157559748 0.000004285673 -997.045162409970 -0.000004850222 -997.045162571211 -0.000000161241 -997.045162573385 -0.000000002175 -997.045162573565 -0.000000000180 -997.045162573611 -0.000000000045 -997.045162573661 -0.000000000051 -997.045162574 19 9.919048312010e+02 -5.880014244488e+03 2.110991697582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 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= 730000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.29D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.38D+02 1.89D+00. 120 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 6.06D-01 5.42D-02. 120 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 2.85D-04 1.07D-03. 97 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 8.05D-08 2.79D-05. 13 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.18D-11 2.45D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.76D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 593 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.387 -19.808 271.726 -16.374 -13.956 212.500 482.182 -43.474 494.606 -69.794 -46.401 525.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5917S Sat Jan 6 18:14:35 2018 -18.76659 -18.75728 -10.00224 -9.99529 -9.94590 -9.93230 -9.92836 -9.92655 -9.92553 -9.92546 -9.92419 -9.92394 -9.92371 -9.92251 -9.92233 -9.92172 -9.91917 -9.91804 -9.91594 -9.90918 -9.90605 -9.90470 -9.90392 -9.90128 -0.96119 -0.94911 -0.79550 -0.78919 -0.78295 -0.74669 -0.70602 -0.70046 -0.69223 -0.68704 -0.67440 -0.67151 -0.62388 -0.58402 -0.56862 -0.56146 -0.55446 -0.54527 -0.53523 -0.50889 -0.49247 -0.47867 -0.46611 -0.44712 -0.43870 -0.42663 -0.41865 -0.41233 -0.40706 -0.40276 -0.39676 -0.39145 -0.38872 -0.38725 -0.38475 -0.37898 -0.36931 -0.35927 -0.35659 -0.34736 -0.33327 -0.32872 -0.32474 -0.32334 -0.32087 -0.31412 -0.30985 -0.30847 -0.29647 -0.26915 -0.24638 -0.24326 -0.24035 -0.23760 -0.22554 -0.21911 -0.21640 -0.20150 -0.11755 -0.10294 -0.06735 -0.05269 -0.04881 -0.03589 -0.02358 -0.01423 0.01376 0.08378 0.08938 0.09230 0.09766 0.10017 0.10391 0.11565 0.11872 0.12413 0.12596 0.13043 0.13423 0.13673 0.14073 0.14509 0.15172 0.15618 0.16456 0.17394 0.18108 0.18241 0.19180 0.20042 0.20185 0.20613 0.21557 0.22210 0.22424 0.22976 0.24028 0.24395 0.25118 0.25461 0.25961 0.26596 0.26797 0.27365 0.27762 0.28065 0.28327 0.29067 0.29347 0.30317 0.30548 0.31458 0.31883 0.32437 0.33095 0.33509 0.33652 0.34778 0.34889 0.35143 0.35426 0.35652 0.35839 0.36289 0.37075 0.37218 0.37787 0.37919 0.38215 0.38828 0.39128 0.39493 0.39762 0.39882 0.40462 0.40720 0.40980 0.41196 0.41758 0.42177 0.42780 0.43891 0.44278 0.45221 0.46086 0.46588 0.47205 0.47797 0.48212 0.49203 0.49432 0.51105 0.51846 0.53272 0.54256 0.54992 0.55602 0.57457 0.57747 0.58350 0.59664 0.60255 0.60869 0.61392 0.62311 0.62609 0.63541 0.65063 0.65241 0.66129 0.66423 0.67133 0.69159 0.71730 0.71895 0.72144 0.75124 0.75458 0.78028 0.81134 0.82888 0.83595 0.86614 0.87909 0.88788 0.89397 0.89771 0.90724 0.91646 0.93359 0.93744 0.94530 0.95606 0.95975 0.97741 0.99134 0.99903 1.01493 1.02651 1.03471 1.05420 1.06564 1.07737 1.09675 1.12099 1.12852 1.14099 1.14305 1.17394 1.17833 1.20769 1.22395 1.26783 1.27776 1.30258 1.32415 1.35022 1.39325 1.41560 1.48131 1.48645 1.50198 1.70013 1.72465 22.25252 22.36046 22.41187 22.48318 22.51562 22.53785 22.54064 22.54419 22.55879 22.58690 22.59628 22.60221 22.65513 22.66183 22.66677 22.67476 22.67806 22.68920 22.74055 22.76016 22.76488 22.78042 41.54336 41.55289 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 -0.216083 -0.239103 0.209310 0.290730 -0.041842 0.295516 -0.398136 -0.384484 -0.388109 0.078432 0.303722 -0.353685 -0.317180 -0.253949 -0.242515 -0.236252 -0.344452 -0.363846 -0.231002 -0.241948 -0.224778 -0.238297 -0.230497 -0.227140 0.247415 0.299665 0.284803 0.277003 0.260350 0.230310 0.228406 0.230117 0.257088 0.275512 0.235360 0.235072 0.235452 0.232452 0.233072 0.233508 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 O O C C C C C C C C C C C C C C C C C C C C C C -0.216083 -0.239103 0.209310 0.290730 -0.041842 0.295516 -0.150720 -0.084819 -0.103307 0.078432 0.303722 -0.076681 -0.056830 -0.023639 -0.014109 -0.006134 -0.087364 -0.088333 0.004358 -0.006876 0.010674 -0.005846 0.002575 0.006368 0.00000 -4.24636273e-02 -1.07395485e+00 -3.32085396e-01 2.90387352e+02 -1.98084301e+01 2.71726215e+02 -1.63742500e+01 -1.39564326e+01 2.12499741e+02 -3.2758 -1.7433 -0.0007 -0.0005 0.0006 5.0988 8.3741 15.3700 33.0862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.2655 15.3303 32.9984 38.7499 47.3447 58.6590 81.4185 115.1451 139.2993 147.8537 168.6477 194.1723 205.8674 248.7114 266.3599 319.1336 335.5587 397.8336 401.4151 402.7146 407.5565 422.5293 434.0407 454.4615 487.4210 511.1300 598.4596 612.6116 613.4880 615.6081 650.1349 672.7188 680.9338 689.1749 699.0149 701.9000 707.5343 736.5704 775.8051 778.0116 788.9827 813.4100 856.4793 860.5154 862.6283 864.6054 897.0192 943.4227 948.4164 952.8585 986.5677 988.8199 989.0217 991.3673 992.0193 995.0015 1003.4410 1007.0493 1009.7591 1012.1461 1018.6391 1027.8904 1039.2090 1056.3098 1084.9971 1085.4205 1095.0030 1173.6101 1173.6504 1175.7071 1180.3569 1185.4026 1190.7530 1208.8273 1231.9900 1253.7555 1315.7064 1316.4249 1333.2766 1370.8087 1384.1877 1388.7487 1389.7297 1433.9390 1435.1250 1435.2607 1474.7398 1476.7507 1482.0526 1528.2121 1544.9012 1571.4453 1585.9490 1589.1662 1597.0806 1606.5709 1607.8828 1608.7298 3086.4006 3126.5697 3128.3347 3130.8171 3136.7293 3140.1733 3141.7425 3147.7296 3152.4841 3156.0872 3158.2792 3161.6675 3169.0108 3169.8417 3171.2657 3179.2073 5.9873 5.8744 4.1979 4.1302 4.0734 5.3856 6.3217 6.3105 5.4298 5.6516 5.1193 5.8715 5.8277 5.2553 5.6308 6.2713 7.8697 3.8214 2.9638 2.8359 3.7256 3.9772 4.6774 4.8746 4.8093 4.9922 6.4257 6.4322 6.4407 6.4151 4.5517 4.3201 6.1675 3.4221 1.8570 1.7329 1.6742 2.9570 3.7598 1.9192 2.6599 2.6595 1.8973 1.2424 1.2809 1.4413 2.8188 1.4164 1.4623 1.4373 3.3214 6.1579 4.0694 1.6863 1.5477 1.3900 1.3476 1.5397 1.4830 2.5421 3.0024 2.2979 2.1696 2.6817 1.5864 1.5813 1.7308 1.1025 1.0825 1.0605 1.6072 1.1345 1.4373 1.1546 3.0139 3.9667 1.3360 1.3486 1.4449 3.1423 3.0326 8.7131 3.9209 2.3810 2.2815 2.2584 2.2157 2.2149 2.1654 9.3299 9.4272 5.5185 6.4452 6.4218 7.0313 5.7770 6.1254 6.1532 1.0868 1.0853 1.0851 1.0854 1.0882 1.0901 1.0883 1.0926 1.0925 1.0956 1.0960 1.0962 1.1013 1.0963 1.1011 1.0969 0.0002 0.0008 0.0027 0.0037 0.0054 0.0109 0.0247 0.0493 0.0621 0.0728 0.0858 0.1304 0.1455 0.1915 0.2354 0.3763 0.5221 0.3564 0.2814 0.2710 0.3646 0.4184 0.5192 0.5932 0.6732 0.7684 1.3559 1.4223 1.4282 1.4324 1.1335 1.1519 1.6849 0.9576 0.5346 0.5030 0.4938 0.9452 1.3333 0.6845 0.9756 1.0367 0.8200 0.5420 0.5616 0.6348 1.3363 0.7428 0.7750 0.7689 1.9047 3.5475 2.3453 0.9764 0.8974 0.8108 0.7995 0.9200 0.8909 1.5344 1.8355 1.4305 1.3805 1.7629 1.1003 1.0976 1.2228 0.8947 0.8786 0.8637 1.3193 0.9393 1.2007 0.9940 2.6952 3.6737 1.3626 1.3769 1.5133 3.4790 3.4234 9.9008 4.4616 2.8845 2.7686 2.7410 2.8392 2.8459 2.8023 12.8379 13.2567 8.0292 9.5514 9.5554 10.5668 8.7853 9.3303 9.3825 6.0995 6.2510 6.2565 6.2685 6.3082 6.3333 6.3290 6.3784 6.3970 6.4300 6.4412 6.4561 6.5161 6.4900 6.5247 6.5322 2.2796 0.6868 0.5607 0.4306 0.2757 2.5658 0.5685 1.4682 3.5918 0.7768 2.9069 0.8971 0.7038 4.3797 4.1711 3.2489 6.6511 0.7472 0.3443 0.5991 1.0239 2.8294 1.3563 8.8701 1.9037 11.3876 56.8894 0.6055 0.4347 3.2068 28.6243 1.6933 6.3541 5.3722 43.2223 103.8124 25.6191 44.1375 7.2159 57.2167 47.0861 31.0550 22.8821 5.8617 3.0838 8.6572 20.4852 5.0049 3.6474 5.5786 0.4276 1.6878 2.2907 6.6770 0.5163 0.8360 1.0952 4.5329 9.2681 32.4184 27.0320 6.1112 29.5711 24.3853 5.5031 12.3293 10.0867 15.1629 7.7021 0.5048 59.1836 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