Gaussian 09 GINC-KIMIK2122 CBGUSER 000017375 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28276.inp" -scrdir="/scratch/" chk=000017375.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000017375 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 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 12 37 13 38 4 5 9 6 11 7 12 8 13 8 15 16 10 17 14 18 14 23 24 25 26 27 28 19 29 20 30 21 31 22 32 20 33 34 22 35 36 1.4195 0.9723 1.4179 0.9723 1.4165 1.4185 1.441 1.4059 1.3975 1.408 1.5018 1.4013 1.5069 1.4064 1.4057 1.4055 1.4193 1.4177 1.3965 1.4053 1.3908 1.0839 1.0887 1.0905 1.0924 1.0925 1.0887 1.3952 1.0822 1.3947 1.0842 1.3976 1.0694 1.3913 1.0886 1.3909 1.0863 1.086 1.386 1.0867 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 14 4 4 14 1 1 1 5 5 24 2 2 2 6 6 26 10 10 11 7 7 19 8 8 20 9 9 21 10 10 22 15 15 20 16 16 19 17 17 22 18 18 21 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 12 12 8 13 13 8 15 15 7 16 16 10 17 17 14 18 18 14 23 23 5 24 25 24 25 25 6 26 27 26 27 27 11 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 19 34 34 22 35 35 21 36 36 107.0727 107.134 116.6341 119.1863 124.1796 120.6621 119.9345 119.4033 122.931 123.3668 113.7022 121.7026 119.6211 118.6763 119.1629 121.6588 119.1783 118.9073 121.6382 119.4545 119.2168 124.1982 116.585 119.9123 120.6433 119.4444 120.9342 124.2442 114.7893 106.8443 118.4298 107.2799 115.4144 114.2503 94.1178 106.6491 110.112 109.7383 114.3038 113.8352 102.1786 120.8158 120.6495 118.5333 120.8057 126.0933 112.9959 120.7039 123.7811 115.4912 122.2086 128.0592 108.329 121.0272 120.5429 118.4297 119.943 120.1201 119.9328 119.9146 120.0731 120.0119 119.9874 120.1415 119.8089 119.5485 120.1691 120.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 14 14 4 4 23 23 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 15 15 33 33 17 17 35 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 12 12 12 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 5 24 25 6 26 27 6 11 6 11 7 12 7 12 10 17 10 17 8 13 8 13 14 23 14 23 8 15 8 15 1 24 25 1 24 25 7 16 7 16 2 26 27 2 26 27 6 16 6 16 19 29 19 29 20 30 20 30 14 18 14 18 21 31 21 31 11 28 11 28 22 32 22 32 10 28 10 28 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 36 -179.0334 48.6056 -56.1041 -179.7952 55.6645 -56.0556 -0.0106 179.9953 179.9961 0.002 0.0081 179.9489 -179.999 -0.0582 -0.0031 179.9971 -179.9958 0.0043 0.0091 179.9907 -179.9968 -0.0152 -0.0014 -177.8233 -179.9956 2.1825 -0.0037 179.995 -179.9497 0.0491 -89.9387 44.0545 151.5862 90.0071 -135.9998 -28.4681 -0.0043 -179.9995 -179.9861 0.0187 -89.9842 31.9437 148.8521 89.9979 -148.0742 -31.1657 0.0015 179.9969 -179.9972 -0.0019 179.9991 -3.9997 -0.0022 175.9991 -179.9981 -1.8537 0.0067 178.1511 0.0035 -179.9956 -179.9966 0.0043 -179.9974 15.1519 0.0028 -164.8479 -0.003 179.558 179.9962 -0.4429 -0.0105 179.8415 179.9904 -0.1576 0.0019 -179.5682 178.0187 -1.5514 0.0015 179.2658 -176.489 2.7753 -0.0074 179.783 -178.2988 1.4916 -0.0038 -177.1324 167.477 -9.6516 0.0094 179.3265 -179.8456 -0.5286 0.0033 -179.7872 -179.2624 0.9471 -0.0023 -179.3186 177.1359 -2.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12074 LenP2D= 39378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 6.78D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00662 0.01096 0.01401 0.01501 0.01576 0.01729 0.01812 0.01872 0.01941 0.01983 0.02023 0.02032 0.02055 0.02063 0.02071 0.02090 0.02102 0.02109 0.02150 0.02154 0.02167 0.02172 0.02177 0.02181 0.02191 0.02205 0.02239 0.02272 0.02510 0.04975 0.06605 0.06870 0.07393 0.07871 0.11484 0.11638 0.13829 0.14398 0.14841 0.15586 0.15905 0.15973 0.15987 0.15996 0.16008 0.16015 0.16054 0.16070 0.16203 0.16847 0.21624 0.21988 0.22020 0.22353 0.22459 0.22495 0.22760 0.24203 0.24376 0.24407 0.24591 0.24733 0.24884 0.27019 0.30142 0.32078 0.32354 0.34338 0.34577 0.34802 0.34932 0.34970 0.34997 0.35185 0.35230 0.35265 0.35310 0.35511 0.35663 0.35755 0.36548 0.37167 0.38464 0.38955 0.40616 0.40885 0.41102 0.41805 0.42249 0.42371 0.43466 0.43802 0.44155 0.44932 0.45410 0.45659 0.45714 0.45963 0.46005 0.46717 0.47210 0.47662 0.48838 0.52820 0.52900 0.54245 0.83249 RFO step: Lambda=-6.95405896D-09. 1 2 0.00038220 0.00000024 0.00000025 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.81602 1.87563 2.80795 1.87609 2.75739 2.69051 2.79301 2.68798 2.74876 2.71745 2.86515 2.70797 2.86191 2.74827 2.72161 2.72301 2.72403 2.70296 2.73686 2.69402 2.60018 2.06512 2.09000 2.09361 2.09526 2.08962 2.07201 2.63155 2.06591 2.63132 2.06615 2.65746 2.07021 2.65056 2.07240 2.70489 2.07025 2.07036 2.68397 2.07090 2.07028 1.89241 1.89432 2.06606 2.05828 2.15871 2.11402 2.07066 2.09661 2.09364 2.12802 2.05328 2.09136 2.08119 2.11044 2.10435 2.10915 2.06956 2.07803 2.14012 2.06404 2.08356 2.14630 2.05078 2.08491 2.09744 2.09937 2.12494 2.06687 2.08837 1.92790 1.91997 1.90528 1.92100 1.90264 1.88641 1.89808 1.91830 1.92357 1.92050 1.93263 1.87082 2.11017 2.06773 2.10434 2.12020 2.07666 2.08451 2.12171 2.08885 2.07235 2.11586 2.08668 2.07827 2.11051 2.07201 2.10028 2.09421 2.09811 2.09081 2.09608 2.09614 2.09096 2.10569 2.08554 2.09167 2.08043 2.10239 2.09963 -3.06116 1.09787 -0.96932 -3.09448 1.08529 -0.97289 -0.20222 2.87329 2.95677 -0.25091 0.20669 -2.79401 -2.95337 0.32911 0.26298 -2.80004 -2.86022 0.35995 0.07951 -3.04096 -2.99501 0.16770 0.07089 -2.98712 -3.13612 0.08905 -0.09474 3.02976 2.91190 -0.24679 -1.79441 0.32914 2.39534 1.48496 -2.67468 -0.60848 0.03693 3.12967 -3.12615 -0.03341 -1.46027 0.64179 2.70688 1.70269 -2.47844 -0.41336 -0.03034 -3.12522 3.12796 0.03308 3.13899 -0.06775 -0.01936 3.05708 -3.11214 0.00397 -0.01903 3.09708 -0.09427 3.10512 2.97302 -0.11078 -3.12539 0.09109 0.09339 -2.97331 -0.09264 3.09547 2.99110 -0.10398 0.04926 -3.12225 -3.03406 0.07762 0.10537 -3.08371 -3.12080 -0.02670 -0.00959 3.12018 -3.08574 0.04403 -0.00986 3.13531 -3.12621 0.01897 -0.01307 -3.12896 3.05399 -0.06190 0.03358 3.13432 -3.07762 0.02313 0.02455 -3.12062 -3.10528 0.03275 -0.05212 3.13025 3.06367 -0.03714 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00015 -0.00014 -0.00003 0.00004 -0.00001 0.00005 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0.00003 -0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00004 0.00000 0.00014 0.00011 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00007 0.00005 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00007 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00003 -0.00009 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 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 0.00000 0.00000 -0.00010 -0.00010 -0.00010 -0.00059 -0.00064 -0.00060 -0.00002 0.00005 -0.00001 0.00005 0.00009 0.00008 0.00008 0.00007 -0.00001 0.00000 0.00000 0.00001 -0.00011 0.00001 -0.00017 -0.00005 -0.00006 0.00001 0.00000 0.00007 -0.00004 -0.00008 -0.00003 -0.00007 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 0.00016 0.00012 0.00004 -0.00001 0.00017 0.00022 0.00025 0.00029 0.00035 0.00037 -0.00009 -0.00005 -0.00005 -0.00001 0.00006 0.00002 0.00002 -0.00002 0.00003 0.00006 -0.00001 0.00002 -0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00004 0.00003 0.00002 0.00005 -0.00005 -0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00015 -0.00013 -0.00003 0.00003 -0.00001 0.00005 -0.00007 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00009 -0.00007 0.00009 -0.00009 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00014 -0.00011 -0.00012 -0.00127 -0.00143 -0.00141 0.00001 0.00003 0.00005 0.00007 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00004 0.00004 -0.00002 0.00003 -0.00004 0.00001 -0.00010 -0.00013 -0.00008 -0.00011 -0.00001 -0.00003 -0.00002 -0.00004 0.00012 0.00011 0.00012 0.00013 0.00012 0.00012 0.00000 -0.00007 -0.00004 -0.00011 -0.00133 -0.00116 -0.00120 -0.00128 -0.00111 -0.00115 0.00001 0.00008 0.00003 0.00010 -0.00003 -0.00004 -0.00005 -0.00006 -0.00002 -0.00006 -0.00009 -0.00013 -0.00004 0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00006 0.00005 0.00006 0.00004 0.00010 0.00009 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00006 0.00004 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00006 0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 2.81603 1.87563 2.80796 1.87611 2.75741 2.69051 2.79305 2.68799 2.74876 2.71745 2.86516 2.70797 2.86191 2.74825 2.72163 2.72303 2.72403 2.70296 2.73686 2.69402 2.60018 2.06512 2.09000 2.09360 2.09525 2.08965 2.07202 2.63154 2.06591 2.63131 2.06615 2.65747 2.07022 2.65056 2.07240 2.70491 2.07025 2.07036 2.68398 2.07090 2.07028 1.89243 1.89435 2.06609 2.05829 2.15867 2.11399 2.07063 2.09667 2.09364 2.12800 2.05331 2.09134 2.08133 2.11031 2.10432 2.10919 2.06956 2.07808 2.14005 2.06405 2.08357 2.14629 2.05078 2.08490 2.09745 2.09938 2.12497 2.06691 2.08830 1.92790 1.91998 1.90528 1.92097 1.90265 1.88642 1.89809 1.91838 1.92350 1.92059 1.93255 1.87079 2.11017 2.06773 2.10433 2.12020 2.07664 2.08453 2.12170 2.08882 2.07239 2.11585 2.08668 2.07827 2.11050 2.07201 2.10028 2.09421 2.09811 2.09080 2.09608 2.09615 2.09095 2.10570 2.08553 2.09167 2.08042 2.10240 2.09964 -3.06130 1.09776 -0.96944 -3.09575 1.08385 -0.97430 -0.20220 2.87332 2.95682 -0.25084 0.20670 -2.79401 -2.95341 0.32908 0.26297 -2.80004 -2.86019 0.35998 0.07950 -3.04092 -2.99505 0.16771 0.07079 -2.98726 -3.13619 0.08894 -0.09475 3.02972 2.91189 -0.24682 -1.79429 0.32925 2.39546 1.48508 -2.67456 -0.60836 0.03693 3.12960 -3.12619 -0.03352 -1.46160 0.64063 2.70568 1.70141 -2.47955 -0.41451 -0.03034 -3.12514 3.12799 0.03318 3.13896 -0.06779 -0.01941 3.05702 -3.11216 0.00391 -0.01912 3.09695 -0.09430 3.10513 2.97298 -0.11078 -3.12541 0.09105 0.09337 -2.97335 -0.09262 3.09550 2.99107 -0.10400 0.04927 -3.12225 -3.03400 0.07767 0.10543 -3.08367 -3.12071 -0.02662 -0.00961 3.12018 -3.08575 0.04404 -0.00984 3.13531 -3.12614 0.01900 -0.01306 -3.12895 3.05402 -0.06188 0.03356 3.13429 -3.07763 0.02311 0.02458 -3.12056 -3.10526 0.03279 -0.05212 3.13026 3.06369 -0.03711 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003621 0.000382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960536e-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 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 12 37 13 38 4 5 9 6 11 7 12 8 13 8 15 16 10 17 14 18 14 23 24 25 26 27 28 19 29 20 30 21 31 22 32 20 33 34 22 35 36 1.4902 0.9925 1.4859 0.9928 1.4591 1.4238 1.478 1.4224 1.4546 1.438 1.5162 1.433 1.5145 1.4543 1.4402 1.441 1.4415 1.4303 1.4483 1.4256 1.376 1.0928 1.106 1.1079 1.1088 1.1058 1.0965 1.3926 1.0932 1.3924 1.0934 1.4063 1.0955 1.4026 1.0967 1.4314 1.0955 1.0956 1.4203 1.0959 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 4 4 5 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 3 3 10 9 9 14 4 4 14 1 1 1 5 5 24 2 2 2 6 6 26 10 10 11 7 7 19 8 8 20 9 9 21 10 10 22 15 15 20 16 16 19 17 17 22 18 18 21 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 37 38 5 9 9 6 11 11 7 12 12 8 13 13 8 15 15 7 16 16 10 17 17 14 18 18 14 23 23 5 24 25 24 25 25 6 26 27 26 27 27 11 28 28 19 29 29 20 30 30 21 31 31 22 32 32 20 33 33 19 34 34 22 35 35 21 36 36 108.427 108.5367 118.3763 117.9306 123.685 121.1245 118.6399 120.1269 119.9569 121.9264 117.6443 119.8261 119.2432 120.9194 120.5701 120.8456 118.5773 119.0625 122.6198 118.2606 119.3793 122.9738 117.5011 119.4568 120.1745 120.2853 121.7502 118.4229 119.6546 110.4605 110.0063 109.1643 110.065 109.0132 108.0834 108.7521 109.9103 110.2124 110.0367 110.7317 107.1902 120.9041 118.472 120.5696 121.4786 118.9837 119.4335 121.5652 119.6821 118.737 121.2296 119.5578 119.0758 120.9232 118.7175 120.337 119.9892 120.2126 119.7947 120.0964 120.1 119.8033 120.6472 119.4924 119.844 119.2 120.4583 120.3 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 38 38 38 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 12 12 3 3 3 7 7 7 4 4 13 13 4 4 4 8 8 8 5 5 15 15 5 5 8 8 6 6 7 7 3 3 17 17 3 3 10 10 9 9 18 18 9 9 14 14 4 4 23 23 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 15 15 33 33 17 17 35 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 12 12 12 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 13 13 13 13 13 13 8 8 8 8 15 15 15 15 16 16 16 16 10 10 10 10 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 5 24 25 6 26 27 6 11 6 11 7 12 7 12 10 17 10 17 8 13 8 13 14 23 14 23 8 15 8 15 1 24 25 1 24 25 7 16 7 16 2 26 27 2 26 27 6 16 6 16 19 29 19 29 20 30 20 30 14 18 14 18 21 31 21 31 11 28 11 28 22 32 22 32 10 28 10 28 20 33 20 33 19 34 19 34 22 35 22 35 21 36 21 36 16 34 16 34 18 36 18 -175.3916 62.9034 -55.5377 -177.3006 62.1823 -55.7426 -11.5861 164.6271 169.4106 -14.3763 11.8425 -160.0851 -169.2157 18.8566 15.0674 -160.4304 -163.8788 20.6234 4.5557 -174.234 -171.6016 9.6086 4.0617 -171.1496 -179.6862 5.1025 -5.4283 173.5922 166.8397 -14.1398 -102.8123 18.8582 137.2429 85.0818 -153.2478 -34.8631 2.1158 179.3167 -179.1151 -1.9142 -83.667 36.772 155.0925 97.5568 -142.0041 -23.6836 -1.7386 -179.0621 179.219 1.8955 179.8509 -3.8821 -1.1095 175.1575 -178.3126 0.2272 -1.0903 177.4495 -5.401 177.9102 170.3413 -6.3474 -179.0719 5.2189 5.3509 -170.3583 -5.3078 177.3575 171.3772 -5.9575 2.8222 -178.8917 -173.8389 4.4472 6.0374 -176.6837 -178.8089 -1.53 -0.5495 178.7734 -176.8001 2.5228 -0.5652 179.64 -179.1184 1.0868 -0.7489 -179.276 174.9806 -3.5465 1.9238 179.5834 -176.3346 1.325 1.4065 -178.7981 -177.9192 1.8762 -2.9865 179.3501 175.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.127411 0.000000 3.240319 4.426686 0.000000 4.437084 3.184260 1.416508 0.000000 2.346453 4.875948 1.418492 2.412493 0.000000 4.870577 2.346339 2.452360 1.405858 2.769979 0.000000 3.107187 4.393848 2.483204 2.820218 1.408048 2.418118 0.000000 4.349357 3.168890 2.864779 2.451691 2.427078 1.401340 1.406446 0.000000 3.573014 5.505773 1.441034 2.464528 2.526934 3.759242 3.820563 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0.52050 0.23482 0.52145 0.24663 0.52141 0.24603 0.52189 0.24842 0.52160 0.24536 0.50122 0.15883 0.50088 0.15672 -0.2155 0.2058 0.2074 0.3630 -110.0803 -94.5115 -138.1453 6.0734 -2.7535 -9.7844 4.1654 19.7342 -23.8996 6.0734 -2.7535 -9.7844 0.9229 -0.6560 0.1562 -15.5123 -14.2868 6.6263 1.8155 -1.5775 3.7774 7.0415 -5133.1386 -1974.0671 -258.7652 -7.3629 -11.5901 159.0781 2.1749 2.8282 15.7600 -1185.4026 -1124.0350 -530.7610 -27.2569 7.2206 -3.8835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.522992 0.000000 3.455696 4.555590 0.000000 4.782617 3.217908 1.459147 0.000000 2.469610 5.069600 1.423754 2.476058 0.000000 5.244571 2.438924 2.509590 1.422416 2.882065 0.000000 3.252727 4.609654 2.477837 2.847535 1.438015 2.488618 0.000000 4.625258 3.374977 2.891080 2.470694 2.512015 1.432994 1.454323 0.000000 3.732553 5.643361 1.477999 2.516728 2.558470 3.827116 3.853053 4.359648 0.000000 5.164787 5.630631 2.520481 2.888179 3.832775 4.309011 4.996049 5.197677 1.441496 0.000000 5.954606 3.268506 2.505892 1.454579 3.782684 2.493193 4.292009 3.798984 2.867043 2.457184 0.000000 1.490175 6.443449 2.570794 3.864108 1.516173 4.374427 2.527822 3.866283 3.073583 4.442656 5.014907 0.000000 6.740798 1.485904 3.885472 2.534081 4.396155 1.514458 3.888363 2.564625 5.034981 5.191518 2.901077 5.885550 0.000000 6.107277 4.555891 2.881433 2.472940 4.284484 3.758775 5.140612 4.939983 2.495747 1.448282 1.375955 5.228579 4.273093 0.000000 3.273614 5.724674 3.797252 4.287514 2.503171 3.794528 1.440214 2.488591 5.047295 6.300040 5.731095 2.899305 5.053079 6.553543 0.000000 5.639352 3.674415 4.330574 3.808025 3.809393 2.521113 2.485131 1.440954 5.797775 6.612882 5.009992 5.001054 2.989453 6.247845 2.825821 0.000000 3.155382 7.005642 2.555688 3.828873 3.075925 5.017682 4.466854 5.285494 1.430346 2.455193 4.279149 2.968703 6.314545 3.778112 5.387191 6.681015 0.000000 5.909344 6.960790 3.829183 4.310315 5.026579 5.728865 6.292477 6.596693 2.485183 1.425614 3.747357 5.354558 6.559838 2.492463 7.524663 8.019450 2.822175 0.000000 4.586021 5.883990 4.947342 5.139082 3.782117 4.297099 2.471433 2.864545 6.292157 7.466682 6.555687 4.285037 5.254873 7.544039 1.392557 2.446750 6.725294 8.753002 0.000000 5.633084 4.981092 5.163955 4.943177 4.298078 3.792663 2.860106 2.473022 6.611609 7.601875 6.247939 5.172496 4.381788 7.410223 2.445534 1.392437 7.290662 8.972458 1.431367 0.000000 4.273704 8.092160 3.840507 4.971164 4.469612 6.259281 5.870368 6.649351 2.471687 2.828481 5.109670 4.218088 7.456724 4.271224 6.771488 8.058006 1.406269 2.434818 8.119808 8.695625 0.000000 5.554801 8.081032 4.349430 5.177079 5.289926 6.570634 6.665542 7.224084 2.871903 2.460658 4.907446 5.269750 7.575670 3.778884 7.733638 8.659947 2.455832 1.402615 9.045591 9.461611 1.420298 0.000000 6.924983 2.623284 3.485221 2.196189 4.641801 2.703841 4.904686 4.120231 3.959655 3.447328 1.092813 5.948286 2.507096 2.139024 6.317041 5.112100 5.371173 4.625439 6.964973 6.442920 6.171539 5.872049 0.000000 2.138111 6.741142 2.679232 4.044816 2.161615 4.836404 3.410780 4.601218 2.698974 3.937611 4.941311 1.105979 6.308919 4.884236 3.953701 5.840509 2.457147 4.663256 5.326334 6.139893 3.517102 4.496578 5.931433 0.000000 2.128848 6.617775 3.366464 4.467799 2.149579 4.741042 2.646468 4.011766 4.043889 5.338533 5.667190 1.107892 6.211337 5.998491 2.604130 4.934612 4.029639 6.283486 3.880920 4.890995 5.223405 6.238767 6.505923 1.792007 0.000000 7.139638 2.135273 4.098281 2.694131 4.875216 2.161849 4.596666 3.396329 5.004091 4.933919 2.624736 6.374403 1.108765 3.896401 5.844507 3.946706 6.296604 6.207051 6.146828 5.327468 7.311220 7.289149 2.082665 6.704381 6.854172 0.000000 7.121497 2.136826 4.636953 3.420858 4.913226 2.168399 4.125395 2.689524 5.875140 6.161830 3.955199 6.393391 1.105777 5.317277 5.066173 2.584909 7.063059 7.534471 4.992362 3.913460 8.263463 8.484686 3.575969 6.962372 6.643900 1.782359 0.000000 7.158767 5.008728 3.975151 3.469502 5.371296 4.643377 6.202790 5.910058 3.478953 2.194045 2.151759 6.273879 4.899589 1.096463 7.622270 7.156514 4.644193 2.705553 8.578778 8.371514 4.890068 4.103262 2.474426 5.851449 7.025669 4.385980 5.957919 0.000000 2.604037 6.687989 4.133206 4.923022 2.722521 4.672746 2.189805 3.476370 5.163907 6.520583 6.343735 2.522969 6.022799 6.992156 1.093234 3.917642 5.220997 7.618410 2.151888 3.434800 6.538552 7.633979 7.046999 3.597565 2.109469 6.752875 6.103610 8.076718 0.000000 6.662850 3.224222 4.990714 4.179756 4.701932 2.766815 3.479717 2.198204 6.427752 7.063723 5.160205 5.984911 2.632626 6.488855 3.918740 1.093360 7.433846 8.483044 3.431443 2.144355 8.773256 9.250453 5.031644 6.757982 5.954162 3.588652 1.931082 7.291959 5.010698 0.000000 2.172373 7.342538 2.791725 4.185401 2.802199 5.157756 4.106944 5.133824 2.189059 3.449049 4.930544 2.402366 6.554994 4.661570 4.788187 6.441010 1.095505 3.913626 6.138280 6.863385 2.162189 3.439524 6.007353 2.162805 3.475788 6.649787 7.173529 5.604550 4.468220 7.295496 0.000000 6.993970 7.232280 4.695133 4.925499 5.970987 6.316211 7.170608 7.327227 3.470078 2.176573 4.067180 6.381466 6.949149 2.699776 8.458609 8.719130 3.918326 1.096666 9.641654 9.757835 3.434330 2.173441 4.755871 5.678254 7.272656 6.487094 7.963245 2.448294 8.617033 9.081058 5.008658 0.000000 5.026405 6.920464 5.917784 6.207857 4.663661 5.392448 3.463790 3.959750 7.200968 8.434667 7.633324 4.909179 6.322144 8.587351 2.162125 3.434312 7.498404 9.679303 1.095531 2.192570 8.867432 9.877721 8.058539 5.966316 4.374900 7.217848 5.996467 9.632898 2.481426 4.327179 6.809715 10.602225 0.000000 6.645192 5.525942 6.235790 5.921268 5.393512 4.679221 3.955596 3.464478 7.689915 8.645231 7.163747 6.233492 5.015792 8.379054 3.433747 2.160866 8.380556 10.027885 2.192710 1.095589 9.785030 10.543886 7.251954 7.209228 5.888253 5.965383 4.366863 9.305033 4.333631 2.467653 7.940227 10.788155 2.520455 0.000000 4.394941 9.101309 4.720327 5.940250 5.132273 7.166385 6.512844 7.422173 3.458450 3.923225 6.174004 4.631468 8.416226 5.363587 7.248152 8.793300 2.167004 3.427142 8.610063 9.312331 1.095871 2.183415 7.242571 3.954086 5.595426 8.293639 9.170025 5.965621 6.868573 9.570415 2.478863 4.340475 9.263057 10.395096 0.000000 6.449797 9.080553 5.444820 6.243784 6.362283 7.644462 7.748557 8.318876 3.967341 3.454910 5.876025 6.247805 8.604068 4.662387 8.786800 9.754227 3.447097 2.173801 10.111446 10.551640 2.188048 1.095544 6.787057 5.423649 7.195617 8.264094 9.524511 4.800187 8.637998 10.336407 4.340195 2.511963 10.922398 11.634870 2.518631 0.000000 0.992540 8.372943 4.302391 5.669542 3.319388 6.157639 4.078583 5.497910 4.429184 5.821027 6.796380 2.034897 7.664304 6.855502 3.898320 6.454527 3.664172 6.423462 5.155847 6.324497 4.575305 5.909611 7.783940 2.416121 2.359057 8.090300 8.053097 7.876346 3.035789 7.504182 2.679217 7.512127 5.439831 7.297373 4.504772 6.709779 0.000000 8.470476 0.992786 5.482374 4.095265 6.029107 3.297875 5.514981 4.203510 6.520436 6.399938 3.971115 7.423068 2.032607 5.216849 6.578320 4.288731 7.897905 7.682364 6.611630 5.573314 8.945726 8.860273 3.138546 7.726977 7.595963 2.409455 2.372998 5.524833 7.576158 3.621781 8.259914 7.858893 7.618625 5.973580 9.969144 9.830881 9.335219 0.000000 0.4490499 0.2320439 0.1566800 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= 244 245 245 245 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12027 LenP2D= 39047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.586113462613 -920.701108039929 -0.114994577316 -920.884455641712 -0.183347601783 -920.900205900306 -0.015750258594 -920.903665400665 -0.003459500358 -920.904966187186 -0.001300786522 -920.904999178269 -0.000032991082 -920.905025278733 -0.000026100465 -920.905026060105 -0.000000781371 -920.905317383865 -0.000291323760 -920.905317865321 -0.000000481456 -920.905317681209 0.000000184112 -920.905317987785 -0.000000306576 -920.905317996762 -0.000000008977 -920.905317998074 -0.000000001312 -920.905317998282 -0.000000000207 -920.905317998301 -0.000000000019 -920.905317998322 -0.000000000021 -920.905317998 18 9.181003065235e+02 -5.549789923733e+03 2.008748534397e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.47816570e-02 8.09617033e-02 8.15827532e-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 8 8 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 0.014916000 0.002992681 0.027082578 -0.000535182 -0.006252832 -0.034690872 -0.012152373 0.026692013 -0.001106216 -0.025764230 -0.003075102 0.001022650 0.017578622 0.015326861 -0.012997982 -0.002930176 -0.019780849 0.013203736 0.013635394 0.010527776 -0.001818347 -0.004318356 -0.019215449 0.001843168 0.002745501 0.018066100 -0.004098506 0.014391111 0.010640379 -0.004374182 0.047285027 -0.026887980 0.001113721 -0.017436200 -0.000634251 -0.033853851 0.002692705 0.008417370 0.021845314 -0.031671523 -0.030652900 0.004619761 -0.034585353 0.017706367 0.002391642 -0.032700253 0.006109344 -0.001414422 0.022856000 0.009785122 0.012769462 0.015421793 0.001264217 -0.000474531 0.012048732 0.019649773 -0.002702055 -0.007089365 -0.025718119 0.002854393 -0.005419388 0.005576082 -0.001856051 0.018174792 -0.014609773 -0.001496854 -0.008671163 -0.001939725 0.000170927 0.020971780 -0.008025170 0.003508865 -0.021974003 -0.003316764 -0.003766574 0.013197780 -0.000996243 0.006399864 -0.010389614 0.008996016 0.005845763 0.005198444 -0.002233079 0.000111595 0.010591230 0.002106522 -0.000684609 0.003669703 -0.007458027 0.000688492 -0.016374797 0.002338987 -0.000654503 -0.000175789 -0.006308244 0.001295219 -0.003005600 0.005571159 -0.000568550 -0.006431203 -0.001934162 0.000269220 0.001127619 0.006009412 -0.000728417 0.007257987 -0.000409572 -0.000054596 0.005027451 0.019467417 0.005460720 -0.007163102 -0.017795358 -0.005155973 0.047285027 0.013871926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -920.957654233617 -920.957662885939 -0.000008652322 -920.957662573256 0.000000312683 -920.957663006299 -0.000000433043 -920.957663017334 -0.000000011035 -920.957663024376 -0.000000007041 -920.957663024915 -0.000000000539 -920.957663024936 -0.000000000021 -920.957663024989 -0.000000000053 -920.957663025 9 9.163078526476e+02 -5.485703524906e+03 1.977792105040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516429059. IVT= 212666 IEndB= 212666 NGot= 2818572288 MDV= 2310240242 LenX= 2310240242 LenY= 2310176297 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.766383 -18.760990 -9.949075 -9.948165 -9.921244 -9.917717 -9.917544 -9.916357 -9.916249 -9.915840 -9.915224 -9.913937 -9.905629 -9.905143 -9.904804 -9.904015 -9.903865 -9.903845 -9.902825 -9.901356 -9.901306 -9.897258 -0.927194 -0.923111 -0.805593 -0.783699 -0.753817 -0.731722 -0.719194 -0.689569 -0.674002 -0.654583 -0.649531 -0.645500 -0.587298 -0.577114 -0.565485 -0.546837 -0.533526 -0.506076 -0.494016 -0.471274 -0.460145 -0.457003 -0.452274 -0.443591 -0.429289 -0.420782 -0.408796 -0.398807 -0.392383 -0.383134 -0.377077 -0.367722 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15.953320 15.954297 15.955472 15.953750 15.953392 15.953434 2.541439 2.537804 1.484413 1.484764 1.512497 1.571509 1.562321 1.602047 1.624825 1.681587 1.672433 1.584707 1.691315 1.486626 1.525983 1.451039 1.500511 1.412708 1.459519 1.179792 1.423258 1.464037 1.461809 1.506135 1.227433 1.246361 1.286296 1.243530 1.389127 1.351485 1.483176 1.346345 1.329882 1.304410 1.284476 1.250917 1.409433 1.061479 1.399294 1.475047 1.626455 1.155945 1.548519 2.068297 1.508816 1.816115 1.140825 1.190036 1.335974 1.564139 2.034921 1.790970 1.231428 1.306707 1.431630 1.425154 1.473789 1.455007 1.513227 1.517591 1.469477 1.455771 1.600500 1.679178 1.514606 1.427624 1.261360 1.321372 1.581190 1.330256 1.394348 1.156691 1.290943 1.267063 1.264697 1.441898 1.420726 1.525463 1.401584 1.348054 1.465818 1.518941 1.611363 1.388234 1.197028 1.190033 1.167975 1.391241 1.208195 1.433984 1.634881 1.434066 1.460356 1.414650 1.527974 1.442820 1.527222 1.647926 1.675000 1.647625 1.522549 1.723884 1.857832 1.609796 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57.404511 57.395158 57.400338 57.410288 57.408247 57.400468 57.404643 57.407624 57.402452 57.389562 57.393881 57.379745 57.402922 57.387245 105.852351 105.850579 9.163078526476D+02 PT6017.600S 2017-04-22T19:06:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.393318 -0.406355 0.102271 0.351258 0.221073 0.064986 0.261663 0.319027 0.142884 0.505904 -0.450910 -0.754186 -0.633687 -0.589124 -0.369837 -0.401146 -0.271360 -0.473383 -0.306441 -0.286543 -0.339556 -0.247951 0.240439 0.247455 0.225845 0.214385 0.214786 0.240641 0.235778 0.240620 0.240534 0.244687 0.231920 0.232553 0.229696 0.233040 0.339946 0.342408 0.00000 -9.91772 -9.91754 -9.91636 -9.91625 -9.91584 -9.91522 -9.91394 -9.90563 -9.90514 -9.90480 -9.90401 -9.90387 -9.90385 -9.90282 -9.90136 -9.90131 -9.89726 -0.92719 -0.92311 -0.80559 -0.78370 -0.75382 -0.73172 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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 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1.17437 0.81393 0.74935 0.57909 0.94056 0.91601 0.76020 0.21974 0.11206 0.25140 1.17436 0.81396 0.75210 0.56671 0.92525 0.93541 0.75783 0.02686 0.18001 0.25337 1.17436 0.81397 0.75137 0.55318 0.91200 0.94194 0.76501 0.06810 0.16837 0.25119 1.17437 0.81392 0.75226 0.57351 0.93472 0.92708 0.75471 0.04252 0.18741 0.22304 1.17437 0.81398 0.75076 0.57027 0.91714 0.93363 0.76422 0.09667 0.18230 0.25191 1.17440 0.81409 0.75292 0.54408 0.92986 0.92089 0.75684 0.05231 0.08269 0.24260 1.17440 0.81410 0.75332 0.54070 0.93979 0.91035 0.75684 0.15235 -0.01579 0.24410 1.17440 0.81412 0.75265 0.53739 0.92299 0.92121 0.76364 0.01408 0.12166 0.24721 1.17441 0.81413 0.75374 0.54151 0.93954 0.91026 0.75638 0.14469 -0.01806 0.23495 0.51689 0.21543 0.51511 0.22849 0.51652 0.25181 0.51625 0.26902 0.51925 0.27349 0.51587 0.24997 0.51730 0.21212 0.51893 0.25434 0.50980 0.16946 0.51652 0.24262 0.51629 0.25632 0.51633 0.25644 0.51649 0.25641 0.51626 0.25543 0.48914 0.16784 0.49001 0.16819 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 O O 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 -0.451623 -0.441282 0.133930 0.284238 0.127796 0.089411 0.223199 0.267815 0.100644 0.424566 -0.406275 -0.643105 -0.572345 -0.516715 -0.385869 -0.399494 -0.383521 -0.455256 -0.270694 -0.270174 -0.269343 -0.251543 0.267681 0.256393 0.231667 0.214735 0.207263 0.234154 0.270582 0.226729 0.320732 0.240859 0.227394 0.227231 0.227093 0.228306 0.343018 0.341805 0.00000 -1.11988499e-01 -8.34318568e-02 -3.55779143e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2846 -0.2121 -0.0904 0.3663 -109.7098 -98.9788 -136.3821 5.2377 -4.1044 -11.0290 5.3138 16.0447 -21.3585 5.2377 -4.1044 -11.0290 2.1348 -17.5499 -4.0693 -16.5144 -15.1750 13.3509 2.7067 1.9790 -11.0992 16.9274 -5184.6961 -2151.8187 -260.9601 -21.0805 -28.2864 162.3375 -85.3519 0.4398 -9.3132 -1231.0645 -1140.1936 -558.3718 6.0958 -11.9157 -1.3890 0 -920.957663 7.884E-9 5.066E-6 3.9506722,11.9288765,-15.8795487,3.8940657,-3.0515486,-8.1997987 C01 [X(C20H16O2)] -0.1119885 -0.0834319 -0.0355779 @ 0.000003298 0.000003164 -0.000001214 -0.000027429 0.000009760 0.000002710 -0.000005397 -0.000004284 0.000004356 0.000001450 0.000001346 -0.000002607 -0.000008519 -0.000000669 0.000001384 -0.000002773 0.000003076 -0.000003240 0.000012569 -0.000000287 -0.000004579 0.000009878 -0.000002035 0.000006888 0.000007228 0.000001306 -0.000001646 0.000002239 0.000000969 -0.000002799 -0.000004322 0.000000771 0.000006444 0.000002103 0.000000048 -0.000008346 0.000010405 0.000004430 0.000003635 0.000002037 -0.000005125 0.000000144 -0.000006538 0.000000271 0.000001200 -0.000004918 0.000003580 0.000001725 -0.000003477 -0.000002127 -0.000002157 -0.000001440 -0.000003086 -0.000002502 0.000005418 0.000010861 0.000000847 -0.000000499 -0.000004480 0.000002834 0.000004335 -0.000007306 -0.000003577 0.000001605 0.000000846 -0.000003579 -0.000000619 0.000000277 0.000000995 -0.000001431 -0.000003056 -0.000002933 0.000007130 -0.000002121 0.000001037 -0.000006065 -0.000002095 0.000009660 -0.000004004 0.000002910 -0.000001760 -0.000002706 -0.000001559 0.000000205 -0.000000780 0.000001279 0.000000044 -0.000001223 0.000003455 0.000005703 -0.000004858 0.000005896 -0.000004835 -0.000002247 -0.000002902 -0.000001905 0.000001536 0.000001024 -0.000000046 0.000001364 0.000003498 0.000004538 0.000001070 -0.000001492 -0.000005302 -0.000000425 -0.000003600 -0.000003109 0.000005350 -0.000002095 -0.000001926 0.000010658 -0.000010451 0.000003711 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000017375 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9039.inp" -scrdir="/scratch/" chk=000017375-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 000017375 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 16 16 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 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 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 (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| 0.000093 0.000026 0.030852 0.005995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.413342e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1670.6459455071 252 592 252 76 76 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 38 38 38 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.522991 0.000000 3.455696 4.555590 0.000000 4.782617 3.217907 1.459147 0.000000 2.469610 5.069600 1.423754 2.476058 0.000000 5.244571 2.438923 2.509590 1.422416 2.882066 0.000000 3.252727 4.609653 2.477837 2.847535 1.438015 2.488618 0.000000 4.625258 3.374976 2.891080 2.470694 2.512015 1.432994 1.454323 0.000000 3.732553 5.643361 1.477999 2.516728 2.558469 3.827116 3.853053 4.359648 0.000000 5.164787 5.630631 2.520480 2.888179 3.832774 4.309010 4.996049 5.197677 1.441496 0.000000 5.954607 3.268506 2.505893 1.454579 3.782684 2.493193 4.292009 3.798984 2.867043 2.457184 0.000000 1.490174 6.443449 2.570795 3.864109 1.516173 4.374427 2.527823 3.866283 3.073583 4.442656 5.014907 0.000000 6.740798 1.485903 3.885472 2.534081 4.396155 1.514458 3.888362 2.564625 5.034981 5.191517 2.901076 5.885550 0.000000 6.107276 4.555891 2.881433 2.472939 4.284483 3.758775 5.140612 4.939983 2.495746 1.448282 1.375955 5.228579 4.273093 0.000000 3.273614 5.724673 3.797252 4.287514 2.503171 3.794528 1.440214 2.488591 5.047295 6.300040 5.731096 2.899305 5.053078 6.553543 0.000000 5.639352 3.674414 4.330574 3.808025 3.809393 2.521113 2.485130 1.440953 5.797774 6.612881 5.009991 5.001054 2.989453 6.247844 2.825820 0.000000 3.155382 7.005642 2.555688 3.828874 3.075925 5.017682 4.466854 5.285494 1.430347 2.455194 4.279150 2.968703 6.314545 3.778112 5.387191 6.681015 0.000000 5.909344 6.960790 3.829182 4.310315 5.026578 5.728865 6.292477 6.596693 2.485182 1.425614 3.747357 5.354557 6.559837 2.492463 7.524663 8.019449 2.822175 0.000000 4.586020 5.883990 4.947342 5.139082 3.782117 4.297100 2.471432 2.864544 6.292157 7.466682 6.555687 4.285036 5.254872 7.544038 1.392556 2.446751 6.725294 8.753001 0.000000 5.633084 4.981092 5.163955 4.943177 4.298078 3.792663 2.860106 2.473022 6.611609 7.601875 6.247939 5.172495 4.381788 7.410223 2.445533 1.392437 7.290662 8.972457 1.431367 0.000000 4.273704 8.092160 3.840507 4.971165 4.469612 6.259282 5.870368 6.649352 2.471687 2.828482 5.109670 4.218088 7.456725 4.271224 6.771488 8.058006 1.406269 2.434818 8.119808 8.695625 0.000000 5.554801 8.081031 4.349429 5.177079 5.289925 6.570633 6.665542 7.224084 2.871903 2.460658 4.907446 5.269750 7.575669 3.778883 7.733638 8.659946 2.455832 1.402614 9.045591 9.461611 1.420299 0.000000 6.924983 2.623284 3.485221 2.196189 4.641801 2.703841 4.904687 4.120232 3.959655 3.447328 1.092813 5.948287 2.507096 2.139025 6.317041 5.112100 5.371174 4.625438 6.964973 6.442921 6.171540 5.872049 0.000000 2.138111 6.741141 2.679232 4.044816 2.161614 4.836404 3.410781 4.601218 2.698974 3.937611 4.941311 1.105979 6.308918 4.884236 3.953701 5.840508 2.457147 4.663256 5.326333 6.139893 3.517102 4.496578 5.931433 0.000000 2.128847 6.617774 3.366464 4.467799 2.149579 4.741041 2.646468 4.011766 4.043889 5.338532 5.667190 1.107892 6.211336 5.998490 2.604130 4.934611 4.029638 6.283485 3.880920 4.890994 5.223405 6.238767 6.505924 1.792006 0.000000 7.139639 2.135272 4.098281 2.694131 4.875216 2.161850 4.596665 3.396330 5.004091 4.933919 2.624736 6.374404 1.108766 3.896401 5.844507 3.946706 6.296605 6.207051 6.146829 5.327469 7.311220 7.289148 2.082664 6.704381 6.854172 0.000000 7.121497 2.136826 4.636953 3.420859 4.913226 2.168399 4.125394 2.689524 5.875140 6.161830 3.955199 6.393391 1.105777 5.317277 5.066173 2.584909 7.063060 7.534471 4.992362 3.913460 8.263463 8.484685 3.575969 6.962372 6.643900 1.782360 0.000000 7.158767 5.008728 3.975150 3.469501 5.371295 4.643377 6.202790 5.910058 3.478953 2.194044 2.151759 6.273879 4.899589 1.096463 7.622270 7.156513 4.644193 2.705553 8.578778 8.371514 4.890069 4.103261 2.474426 5.851448 7.025669 4.385980 5.957919 0.000000 2.604037 6.687989 4.133206 4.923022 2.722521 4.672747 2.189806 3.476370 5.163907 6.520583 6.343735 2.522968 6.022799 6.992155 1.093235 3.917642 5.220997 7.618410 2.151888 3.434800 6.538551 7.633979 7.047000 3.597564 2.109469 6.752875 6.103610 8.076717 0.000000 6.662851 3.224222 4.990714 4.179757 4.701932 2.766815 3.479717 2.198204 6.427752 7.063723 5.160205 5.984911 2.632625 6.488855 3.918740 1.093360 7.433847 8.483043 3.431443 2.144356 8.773256 9.250453 5.031644 6.757981 5.954162 3.588652 1.931082 7.291959 5.010698 0.000000 2.172373 7.342538 2.791724 4.185401 2.802198 5.157756 4.106944 5.133824 2.189059 3.449049 4.930545 2.402366 6.554994 4.661569 4.788187 6.441010 1.095505 3.913625 6.138280 6.863385 2.162189 3.439524 6.007353 2.162806 3.475788 6.649787 7.173529 5.604550 4.468220 7.295496 0.000000 6.993970 7.232280 4.695133 4.925499 5.970987 6.316210 7.170608 7.327227 3.470077 2.176573 4.067180 6.381466 6.949149 2.699776 8.458609 8.719130 3.918326 1.096666 9.641654 9.757834 3.434330 2.173440 4.755871 5.678253 7.272656 6.487094 7.963245 2.448295 8.617032 9.081058 5.008658 0.000000 5.026405 6.920464 5.917785 6.207857 4.663661 5.392449 3.463791 3.959750 7.200968 8.434667 7.633324 4.909179 6.322144 8.587351 2.162125 3.434313 7.498404 9.679303 1.095531 2.192570 8.867433 9.877721 8.058540 5.966316 4.374901 7.217849 5.996467 9.632898 2.481427 4.327179 6.809715 10.602226 0.000000 6.645193 5.525941 6.235791 5.921268 5.393512 4.679221 3.955596 3.464478 7.689914 8.645230 7.163747 6.233492 5.015791 8.379053 3.433747 2.160866 8.380556 10.027884 2.192711 1.095589 9.785030 10.543886 7.251955 7.209228 5.888253 5.965383 4.366863 9.305033 4.333632 2.467653 7.940227 10.788155 2.520455 0.000000 4.394941 9.101309 4.720327 5.940250 5.132272 7.166385 6.512844 7.422173 3.458450 3.923226 6.174004 4.631467 8.416225 5.363587 7.248152 8.793299 2.167004 3.427142 8.610063 9.312330 1.095871 2.183415 7.242571 3.954086 5.595426 8.293639 9.170025 5.965621 6.868572 9.570415 2.478862 4.340475 9.263057 10.395096 0.000000 6.449797 9.080553 5.444820 6.243784 6.362283 7.644462 7.748558 8.318876 3.967342 3.454911 5.876026 6.247806 8.604068 4.662387 8.786801 9.754227 3.447097 2.173802 10.111446 10.551640 2.188049 1.095545 6.787057 5.423649 7.195617 8.264094 9.524511 4.800187 8.637999 10.336408 4.340196 2.511963 10.922399 11.634871 2.518632 0.000000 0.992540 8.372943 4.302391 5.669542 3.319388 6.157640 4.078584 5.497910 4.429184 5.821027 6.796380 2.034897 7.664303 6.855502 3.898320 6.454526 3.664171 6.423461 5.155847 6.324497 4.575304 5.909611 7.783941 2.416122 2.359057 8.090300 8.053096 7.876345 3.035789 7.504183 2.679217 7.512127 5.439831 7.297374 4.504771 6.709779 0.000000 8.470476 0.992786 5.482374 4.095265 6.029107 3.297875 5.514980 4.203510 6.520436 6.399937 3.971115 7.423068 2.032607 5.216849 6.578320 4.288731 7.897905 7.682363 6.611630 5.573314 8.945726 8.860273 3.138547 7.726976 7.595962 2.409455 2.372999 5.524833 7.576158 3.621781 8.259913 7.858892 7.618625 5.973579 9.969144 9.830881 9.335219 0.000000 C20H16O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,20,19,18,17,16,15,14,11,13,12,10,9,8,7,4,6,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:38OOC3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s4;s1s5;s2s6;s10s11;s7;s8;s9;s10;s15;s16s19;s17;s18s21;s11;s12;s12;s13;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4490499 0.2320439 0.1566800 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= 13530 NPrTT= 69888 LenC2= 12027 LenP2D= 39047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -920.676588377436 -920.777561755135 -0.100973377699 -920.930820399998 -0.153258644864 -920.947097466322 -0.016277066324 -920.955094449153 -0.007996982831 -920.957549437416 -0.002454988263 -920.957560808209 -0.000011370793 -920.957565917934 -0.000005109724 -920.957644317483 -0.000078399549 -920.957644134433 0.000000183050 -920.957644540009 -0.000000405576 -920.957644773269 -0.000000233260 -920.957644794917 -0.000000021648 -920.957644796481 -0.000000001564 -920.957644796489 -0.000000000008 -920.957644796496 -0.000000000007 -920.957644796 16 9.163079978030e+02 -5.485703835100e+03 1.977792246993e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227684. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.54D+03 2.14D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.11D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.60D+00 8.94D-02. 114 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 4.96D-04 1.64D-03. 87 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 9.02D-08 2.64D-05. 13 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.25D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 5.70D-15 7.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.039 12.927 263.127 5.145 -2.187 101.037 865.434 29.309 574.701 21.023 -5.713 170.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4002.400S 2017-04-22T19:23:37.000+02:00 -18.76639 -18.76099 -9.94907 -9.94816 -9.92124 -9.91771 -9.91755 -9.91635 -9.91625 -9.91584 -9.91522 -9.91393 -9.90563 -9.90514 -9.90480 -9.90401 -9.90387 -9.90384 -9.90282 -9.90136 -9.90131 -9.89725 -0.92720 -0.92311 -0.80559 -0.78370 -0.75381 -0.73172 -0.71919 -0.68957 -0.67400 -0.65458 -0.64953 -0.64550 -0.58730 -0.57711 -0.56548 -0.54684 -0.53352 -0.50608 -0.49401 -0.47127 -0.46014 -0.45700 -0.45227 -0.44359 -0.42929 -0.42078 -0.40879 -0.39881 -0.39238 -0.38313 -0.37708 -0.36772 -0.36308 -0.35894 -0.35356 -0.34904 -0.34508 -0.33328 -0.33099 -0.31070 -0.30461 -0.30115 -0.29511 -0.28629 -0.28125 -0.27012 -0.26735 -0.25358 -0.24013 -0.22684 -0.22215 -0.21524 -0.19900 -0.17815 -0.09216 -0.06316 -0.03500 -0.02364 -0.01364 0.00786 0.03653 0.05229 0.06591 0.09298 0.10021 0.10565 0.10918 0.11349 0.11607 0.12091 0.12467 0.13329 0.13691 0.14031 0.15207 0.15349 0.16104 0.16406 0.16976 0.17302 0.18789 0.19398 0.20287 0.20874 0.21119 0.22079 0.22881 0.23111 0.23700 0.23947 0.24271 0.25282 0.26072 0.26122 0.27090 0.27951 0.28560 0.29269 0.29788 0.30245 0.31019 0.31466 0.31910 0.32807 0.33620 0.34493 0.34746 0.35182 0.35423 0.35770 0.36291 0.37189 0.37358 0.37833 0.38053 0.38526 0.39200 0.39507 0.39660 0.39905 0.40814 0.41182 0.41397 0.41468 0.42118 0.42617 0.43012 0.43675 0.44014 0.44379 0.45754 0.47170 0.47912 0.48507 0.49999 0.50866 0.51919 0.52895 0.53074 0.54896 0.55608 0.56356 0.57272 0.58413 0.59200 0.60219 0.61064 0.61721 0.63340 0.63657 0.64524 0.65053 0.65352 0.67010 0.68268 0.69621 0.69821 0.71310 0.72453 0.73874 0.78233 0.79650 0.80530 0.81698 0.83676 0.85976 0.86651 0.87430 0.88377 0.90700 0.92647 0.94175 0.94952 0.95601 0.97486 0.97741 0.99487 0.99819 1.00848 1.01249 1.02569 1.04838 1.05461 1.06837 1.09864 1.10657 1.12923 1.14469 1.15311 1.17203 1.18546 1.20343 1.21466 1.23196 1.23837 1.25348 1.27454 1.28544 1.29388 1.30754 1.34504 1.37087 1.39933 1.46116 1.47727 1.49844 1.69164 1.73537 22.27391 22.44067 22.48496 22.53850 22.56738 22.58027 22.58822 22.60659 22.61186 22.64115 22.65420 22.68791 22.69582 22.71350 22.75410 22.77822 22.77953 22.79616 22.81204 22.84773 41.47872 41.48453 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 O O 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 -0.451651 -0.441300 0.133818 0.284201 0.127874 0.089464 0.223356 0.267862 0.100631 0.424644 -0.406368 -0.643118 -0.572373 -0.516618 -0.385978 -0.399561 -0.383548 -0.455269 -0.270708 -0.270142 -0.269346 -0.251535 0.267736 0.256382 0.231651 0.214740 0.207253 0.234145 0.270595 0.226752 0.320733 0.240852 0.227396 0.227216 0.227087 0.228297 0.343022 0.341809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.108629 -0.099492 0.133818 0.284201 0.127874 0.089464 0.223356 0.267862 0.100631 0.424644 -0.138632 -0.155085 -0.150379 -0.282473 -0.115383 -0.172809 -0.062816 -0.214417 -0.043312 -0.042926 -0.042259 -0.023238 0.00000 -1.16049597e-01 7.80145987e-02 3.50214708e-02 4.03038825e+02 1.29270178e+01 2.63126776e+02 5.14490905e+00 -2.18720590e+00 1.01037173e+02 -3.2299 0.0005 0.0005 0.0006 4.7911 7.8071 33.2188 48.4327 62.8211 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1694 48.4279 62.8199 97.8006 113.8820 135.9171 139.5571 185.5911 193.5687 243.5669 256.0436 263.5898 290.1897 312.8867 330.7304 349.5648 375.3381 384.1118 392.5721 426.8952 444.5018 455.0343 513.9690 522.4755 534.8726 538.0548 570.1397 596.1400 616.9809 623.8668 653.3227 674.3715 709.6229 729.7500 768.5334 771.2292 772.2893 789.2607 817.6537 822.8020 849.5718 879.0183 894.2992 897.7543 919.1360 932.3573 951.2649 958.5823 968.5465 981.8128 986.8484 994.3484 1020.6172 1023.8175 1046.0575 1052.9927 1062.6733 1073.3196 1109.7555 1149.4333 1172.9310 1182.2669 1183.1609 1194.4282 1196.1483 1201.5510 1218.7990 1237.3467 1248.6004 1287.0703 1300.0921 1323.8489 1358.4328 1371.4111 1385.2725 1397.7547 1403.6182 1406.1663 1420.8692 1432.4880 1442.8129 1459.6014 1486.0599 1505.0204 1508.4996 1522.5184 1547.0681 1567.0593 1572.4230 1613.1100 1616.8233 1630.5134 2971.7282 2976.2209 3022.2963 3028.9807 3117.2210 3122.6568 3126.5879 3128.6460 3137.2043 3144.4929 3158.1493 3161.6005 3169.2796 3170.9472 3532.7846 3535.3610 5.7471 5.2390 4.8882 4.2156 4.2691 4.9750 6.2870 4.6890 5.1504 4.7583 4.9097 1.1396 4.6857 1.1028 4.8858 3.2716 3.4268 4.1442 3.2032 3.5927 3.9375 4.1973 3.6058 6.1022 3.9674 4.0967 4.0211 4.2124 4.7167 5.0602 5.5868 4.0319 3.1960 3.4085 1.3534 1.7764 3.6490 2.9353 3.2816 1.9762 1.8122 4.1158 4.7557 1.5914 3.5659 4.4100 3.1802 1.5272 1.5978 1.4160 1.3581 2.3577 1.9470 2.1129 2.4336 1.9388 1.8969 2.7267 2.2525 1.5542 1.2358 1.1207 1.1365 1.1897 1.3080 1.1572 1.1339 1.9433 1.5186 1.8078 2.1453 2.2760 3.7902 2.4642 3.5178 3.8371 1.5278 1.4943 2.3266 3.0230 4.4123 2.2841 2.1951 2.4599 1.1758 1.3398 5.9174 6.9065 8.0665 5.8525 6.1027 6.4208 1.0617 1.0581 1.0995 1.1042 1.0871 1.0903 1.0885 1.0853 1.0941 1.0892 1.1004 1.0940 1.0953 1.0989 1.0663 1.0662 0.0037 0.0072 0.0114 0.0238 0.0326 0.0541 0.0721 0.0952 0.1137 0.1663 0.1896 0.0466 0.2325 0.0636 0.3149 0.2355 0.2844 0.3603 0.2908 0.3858 0.4584 0.5120 0.5612 0.9815 0.6687 0.6988 0.7701 0.8820 1.0579 1.1604 1.4050 1.0803 0.9482 1.0695 0.4710 0.6225 1.2823 1.0773 1.2926 0.7883 0.7707 1.8737 2.2409 0.7557 1.7749 2.2586 1.6956 0.8268 0.8831 0.8042 0.7793 1.3735 1.1949 1.3049 1.5689 1.2666 1.2621 1.8507 1.6344 1.2098 1.0017 0.9229 0.9374 1.0000 1.1026 0.9843 0.9924 1.7530 1.3949 1.7645 2.1365 2.3502 4.1209 2.7306 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