Gaussian 09 GINC-KIMIK2021 CBGUSER 000009186 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,18,17,16,15,10,9,7,8,13,14,6,5,1,2,11,12,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;s1s3;s2s4;s1s5;s2s6;s3;s4;s11;s12;s5;s6;s14s15;s13s16;s11;s12;s13;s14;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10808.inp" -scrdir="/scratch/" chk=000009186.chk nprocshared=4 mem=7GB #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 000009186 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 12 12 12 12 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 7 9 8 10 6 7 11 5 8 12 9 15 10 16 27 28 29 30 13 19 14 20 18 21 17 22 17 31 18 32 33 34 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.3983 1.4091 1.4026 1.4092 1.4025 1.4156 1.418 1.4408 1.4157 1.418 1.4408 1.4059 1.3976 1.406 1.3975 1.0887 1.0886 1.0907 1.0907 1.4193 1.4176 1.4194 1.4178 1.3966 1.4054 1.3965 1.4055 1.3907 1.0885 1.3908 1.0886 1.0885 1.0885 1.3977 1.087 1.3976 1.0868 1.3913 1.0886 1.3913 1.0886 1.386 1.0861 1.3861 1.0861 1.0857 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 7 1 1 8 6 6 7 5 5 8 4 4 9 3 3 10 1 1 3 2 2 4 1 1 5 2 2 6 3 3 13 4 4 14 11 11 18 12 12 17 5 5 17 6 6 18 14 14 15 13 13 16 11 11 23 12 12 24 13 13 25 14 14 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 8 10 10 7 11 11 8 12 12 9 15 15 10 16 16 3 27 27 4 28 28 5 29 29 6 30 30 13 19 19 14 20 20 18 21 21 17 22 22 17 31 31 18 32 32 15 33 33 16 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 119.3466 118.8115 121.8419 119.3417 118.8144 121.8439 116.5507 119.2051 124.2442 116.5469 119.209 124.2442 120.5589 119.9437 119.4974 120.5581 119.9536 119.4884 122.9178 117.2563 119.8259 122.9227 117.2526 119.8247 121.8183 118.9237 119.258 121.8124 118.9266 119.261 119.2107 124.198 116.5913 119.208 124.1949 116.597 119.9056 120.6429 119.4514 119.907 120.6363 119.4567 120.9236 120.6805 118.3959 120.9185 120.6879 118.3936 120.8087 120.7331 118.4582 120.8065 120.7344 118.459 122.2089 121.1422 116.6489 122.1985 121.1505 116.6509 121.0153 120.546 118.4387 121.0232 120.542 118.4348 119.9795 119.9088 120.1117 119.9931 119.9082 120.0987 119.562 120.1706 120.2674 119.5519 120.1805 120.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 7 7 9 9 2 2 9 9 2 2 7 7 1 1 10 10 1 1 8 8 7 7 11 11 6 6 11 11 6 6 7 7 8 8 12 12 5 5 12 12 5 5 8 8 4 4 15 15 4 4 9 9 3 3 16 16 3 3 10 10 3 3 19 19 3 3 13 13 4 4 20 20 4 4 14 14 11 11 21 21 11 11 18 18 12 12 22 22 12 12 17 17 5 5 31 31 6 6 32 32 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 2 2 2 2 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 5 5 5 5 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 10 8 10 3 27 3 27 5 29 5 29 4 28 4 28 6 30 6 30 10 16 10 16 1 27 1 27 13 19 13 19 9 15 9 15 2 28 2 28 14 20 14 20 1 29 1 29 17 31 17 31 2 30 2 30 18 32 18 32 18 21 18 21 23 35 23 35 17 22 17 22 24 36 24 36 16 34 16 34 25 37 25 37 15 33 15 33 26 38 26 38 14 33 14 33 13 34 13 34 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 42 180.0 -0.0047 -0.0047 179.9907 0.0048 180.0 -179.9904 0.0048 0.0048 180.0 180.0 -0.0048 0.0 180.0 -179.9952 0.0048 0.0048 180.0 180.0 -0.0048 0.0045 179.9951 179.9909 -0.0186 -0.0046 -179.9997 -179.9902 0.0147 0.0135 -179.9961 179.9988 -0.0108 -0.0044 179.9956 179.9953 -0.0047 0.0045 -179.9955 -179.9952 0.0048 0.0091 -179.9953 -179.9912 0.0044 -0.0001 -179.9953 179.9999 0.0047 0.0001 -179.9986 -179.9999 0.0014 -0.0048 180.0 -179.9954 0.0094 0.0144 -179.994 -179.9949 -0.0034 -0.0042 179.991 -179.9954 -0.0001 -179.9954 0.0106 -0.0048 -179.9988 -0.009 179.9957 179.9951 -0.0002 -179.9907 0.0006 0.005 179.9963 -0.0002 179.9987 -179.9955 0.0034 0.0049 -179.9986 -179.9998 -0.0033 0.0045 179.9971 179.9999 -0.0075 0.0002 179.9967 -179.9951 0.0014 0.0 -179.9928 179.9988 0.006 -0.0049 179.9962 -179.9967 0.0045 0.0049 -179.9985 179.9992 -0.0042 -0.0097 179.9963 179.9986 0.0046 -0.0049 179.9998 179.9986 0.0033 -0.0049 179.9998 179.9986 0.0033 0.0 179.9953 -179.9966 -0.0013 0.0095 -179.9952 -179.9966 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 14321 LenP2D= 45353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01738 0.01739 0.01780 0.01781 0.01815 0.01817 0.01902 0.01906 0.01935 0.01937 0.01946 0.01947 0.01993 0.01993 0.01997 0.01998 0.02004 0.02010 0.02025 0.02033 0.02034 0.02040 0.02061 0.02061 0.02063 0.02108 0.02108 0.02145 0.02145 0.02157 0.02157 0.02179 0.02180 0.02189 0.02189 0.02201 0.02202 0.02241 0.02242 0.11915 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16035 0.16147 0.22000 0.22001 0.22376 0.22414 0.22548 0.22680 0.23022 0.23469 0.23856 0.24094 0.24388 0.24599 0.24667 0.24804 0.24951 0.25000 0.25000 0.25778 0.34606 0.34729 0.34935 0.34967 0.34972 0.34976 0.34983 0.34990 0.34997 0.35021 0.35146 0.35171 0.35268 0.35284 0.35317 0.35346 0.35581 0.37297 0.37626 0.38105 0.38699 0.40017 0.40404 0.40553 0.40678 0.40789 0.42181 0.43078 0.43204 0.43338 0.44038 0.44401 0.44508 0.44683 0.44951 0.44966 0.45017 0.45196 0.45480 0.45549 0.45829 0.46000 0.46011 0.46655 0.47242 0.47405 0.48864 RFO step: Lambda=-3.70020963D-06. 1 2 0.00089985 0.00000040 0.00000028 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.75651 2.69595 2.68965 2.69595 2.68965 2.76392 2.65823 2.78625 2.76392 2.65823 2.78625 2.66189 2.74107 2.66189 2.74107 2.07005 2.07006 2.07399 2.07399 2.72434 2.69409 2.72433 2.69409 2.74391 2.69569 2.74391 2.69569 2.60281 2.07211 2.60281 2.07211 2.07223 2.07223 2.65456 2.06836 2.65456 2.06836 2.65032 2.07261 2.65032 2.07261 2.68639 2.07031 2.68639 2.07031 2.06995 2.06996 2.08139 2.06443 2.13737 2.08139 2.06443 2.13736 2.06263 2.07447 2.14608 2.06263 2.07447 2.14609 2.09359 2.08392 2.10567 2.09359 2.08392 2.10567 2.13536 2.04838 2.09945 2.13536 2.04838 2.09945 2.12897 2.07877 2.07544 2.12897 2.07878 2.07543 2.08176 2.14268 2.05874 2.08177 2.14268 2.05874 2.09191 2.09054 2.10073 2.09191 2.09055 2.10073 2.11706 2.06289 2.10324 2.11706 2.06289 2.10324 2.11725 2.06281 2.10313 2.11725 2.06281 2.10313 2.12081 2.09447 2.06790 2.12081 2.09446 2.06791 2.11291 2.07163 2.09865 2.11291 2.07162 2.09865 2.09913 2.09042 2.09363 2.09913 2.09043 2.09362 2.08423 2.10126 2.09769 2.08424 2.10126 2.09768 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14158 -3.14159 0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00002 -3.14158 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00001 0.00001 -3.14159 -0.00001 -3.14159 3.14158 0.00000 0.00001 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-0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 2.75541 2.69593 2.68957 2.69593 2.68957 2.76308 2.65869 2.78652 2.76308 2.65869 2.78652 2.66174 2.74142 2.66174 2.74142 2.06986 2.06986 2.07395 2.07395 2.72307 2.69459 2.72307 2.69459 2.74434 2.69567 2.74434 2.69568 2.60248 2.07198 2.60248 2.07198 2.07205 2.07205 2.65437 2.06802 2.65437 2.06802 2.65003 2.07245 2.65002 2.07245 2.68615 2.07016 2.68615 2.07016 2.06981 2.06981 2.08144 2.06433 2.13742 2.08144 2.06433 2.13742 2.06208 2.07417 2.14693 2.06208 2.07417 2.14693 2.09389 2.08430 2.10500 2.09389 2.08430 2.10500 2.13558 2.04773 2.09987 2.13559 2.04773 2.09987 2.12905 2.07809 2.07605 2.12905 2.07809 2.07605 2.08183 2.14283 2.05852 2.08184 2.14283 2.05852 2.09234 2.09109 2.09975 2.09234 2.09109 2.09975 2.11691 2.06180 2.10447 2.11691 2.06180 2.10447 2.11681 2.06205 2.10433 2.11681 2.06205 2.10433 2.12069 2.09465 2.06784 2.12069 2.09465 2.06784 2.11260 2.07205 2.09853 2.11260 2.07205 2.09853 2.09917 2.09101 2.09301 2.09917 2.09101 2.09301 2.08430 2.10170 2.09719 2.08430 2.10170 2.09718 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000546 0.000092 0.004373 0.000900 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.479929e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 2 7 9 8 10 6 7 11 5 8 12 9 15 10 16 27 28 29 30 13 19 14 20 18 21 17 22 17 31 18 32 33 34 23 35 24 36 25 37 26 38 25 39 26 40 41 42 1.4587 1.4266 1.4233 1.4266 1.4233 1.4626 1.4067 1.4744 1.4626 1.4067 1.4744 1.4086 1.4505 1.4086 1.4505 1.0954 1.0954 1.0975 1.0975 1.4417 1.4256 1.4417 1.4256 1.452 1.4265 1.452 1.4265 1.3773 1.0965 1.3773 1.0965 1.0966 1.0966 1.4047 1.0945 1.4047 1.0945 1.4025 1.0968 1.4025 1.0968 1.4216 1.0956 1.4216 1.0956 1.0954 1.0954 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 7 1 1 8 6 6 7 5 5 8 4 4 9 3 3 10 1 1 3 2 2 4 1 1 5 2 2 6 3 3 13 4 4 14 11 11 18 12 12 17 5 5 17 6 6 18 14 14 15 13 13 16 11 11 23 12 12 24 13 13 25 14 14 26 19 19 25 20 20 26 21 21 23 22 22 24 1 1 1 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 7 9 9 8 10 10 7 11 11 8 12 12 9 15 15 10 16 16 3 27 27 4 28 28 5 29 29 6 30 30 13 19 19 14 20 20 18 21 21 17 22 22 17 31 31 18 32 32 15 33 33 16 34 34 23 35 35 24 36 36 25 37 37 26 38 38 25 39 39 26 40 40 23 41 41 24 42 42 119.2551 118.2829 122.4621 119.2551 118.2829 122.462 118.1801 118.8584 122.9614 118.1801 118.8583 122.9616 119.9538 119.4 120.6462 119.9537 119.4 120.6462 122.3469 117.3637 120.2894 122.347 117.3634 120.2897 121.9812 119.1048 118.914 121.9812 119.1051 118.9137 119.2762 122.7668 117.957 119.2764 122.7666 117.957 119.8574 119.7793 120.3632 119.8575 119.7795 120.363 121.2985 118.1948 120.5067 121.2986 118.1948 120.5066 121.3093 118.1904 120.5003 121.3093 118.1903 120.5004 121.5135 120.0043 118.4822 121.5136 120.004 118.4824 121.0608 118.6955 120.2437 121.0606 118.6953 120.244 120.2716 119.7725 119.9559 120.2713 119.7729 119.9557 119.4178 120.3933 120.1889 119.418 120.3935 120.1885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 7 7 9 9 2 2 9 9 2 2 7 7 1 1 10 10 1 1 8 8 7 7 11 11 6 6 11 11 6 6 7 7 8 8 12 12 5 5 12 12 5 5 8 8 4 4 15 15 4 4 9 9 3 3 16 16 3 3 10 10 3 3 19 19 3 3 13 13 4 4 20 20 4 4 14 14 11 11 21 21 11 11 18 18 12 12 22 22 12 12 17 17 5 5 31 31 6 6 32 32 11 11 35 35 12 12 36 36 13 13 37 37 14 14 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 2 2 2 2 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 5 5 5 5 8 8 8 8 12 12 12 12 9 9 9 9 15 15 15 15 10 10 10 10 16 16 16 16 13 13 13 13 19 19 19 19 14 14 14 14 20 20 20 20 18 18 18 18 21 21 21 21 17 17 17 17 22 22 22 22 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 10 8 10 3 27 3 27 5 29 5 29 4 28 4 28 6 30 6 30 10 16 10 16 1 27 1 27 13 19 13 19 9 15 9 15 2 28 2 28 14 20 14 20 1 29 1 29 17 31 17 31 2 30 2 30 18 32 18 32 18 21 18 21 23 35 23 35 17 22 17 22 24 36 24 36 16 34 16 34 25 37 25 37 15 33 15 33 26 38 26 38 14 33 14 33 13 34 13 34 25 39 25 39 26 40 26 40 23 41 23 41 24 42 24 42 21 41 21 41 22 42 22 179.9999 0.0001 -0.0002 179.9999 -0.0001 180.0001 180.0001 0.0003 0.0004 -179.9996 -179.9997 0.0002 -0.0003 179.9999 -180.0005 -0.0002 0.0002 -179.9997 -179.9997 0.0004 0.0004 179.9999 -180.0002 -0.0008 -0.0002 -180.0004 180.0005 0.0003 0.0009 -179.999 -179.9998 0.0003 -0.0004 179.9993 179.9996 -0.0007 0.0006 -179.9996 180.0006 0.0003 0.0012 -179.999 -179.9988 0.001 -0.0001 179.9999 -179.9999 0.0002 -0.0003 180.0003 179.9994 0.0001 -0.0004 -180.0005 -179.9999 0.0001 0.0001 180.0004 179.9995 -0.0002 -0.0004 -180.0001 179.9996 -0.0002 -180.0 0.0002 0.0 -179.9997 -0.0009 179.9995 179.9994 -0.0003 180.0009 0.0005 0.0006 -179.9998 -0.0003 180.0 179.9994 -0.0002 0.0003 -180.0002 -179.9994 0.0 -0.0001 -180.0001 179.9996 -0.0005 0.0001 -179.9998 -179.9996 0.0005 0.0007 -179.9993 -180.0 0.0001 0.0005 -179.9999 -179.9998 -0.0002 0.0 180.0002 -180.0002 -0.0001 -0.0007 -180.0002 179.9997 0.0002 -0.0003 -180.0002 180.0002 0.0003 -0.0002 180.0003 -180.0003 0.0002 0.0001 180.0001 180.0 -0.0001 0.0005 180.0001 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2781999999998 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9.005571 8.618118 6.750596 11.023149 4.776392 13.071422 2.444798 5.009563 11.008713 0.000000 7.328830 7.173694 9.775915 4.691517 4.923585 9.650312 8.700393 5.965009 6.307054 8.450663 11.175523 3.467446 12.259560 2.177214 4.076313 10.930461 2.702767 12.114767 11.641675 3.915302 13.598881 1.096775 13.030700 3.437565 13.957768 2.172425 9.005573 6.216515 6.750597 8.618118 4.776388 11.023142 2.444792 13.071418 11.008719 5.009565 14.429816 0.000000 6.475848 7.445483 4.712323 9.357943 8.595025 5.974443 5.065895 8.821173 7.188129 7.191778 3.456918 10.824205 3.932333 11.479199 9.468039 6.216575 10.829577 5.384334 2.168387 11.762417 3.431459 12.905651 1.095563 13.138260 2.185518 13.673345 4.487685 9.581449 6.782454 8.126435 9.128761 7.292980 11.545841 5.977524 2.470731 11.505698 4.344560 13.473771 0.000000 7.445487 6.475852 9.357944 4.712324 5.974447 8.595027 8.821176 5.065897 7.191781 7.188130 10.824208 3.456921 11.479202 3.932333 6.216578 9.468039 5.384335 10.829577 11.762421 2.168391 12.905652 3.431459 13.138264 1.095563 13.673350 2.185517 9.581455 4.487692 8.126441 6.782459 7.292984 9.128759 5.977524 11.545841 11.505710 2.470742 13.473776 4.344562 13.878616 0.000000 7.730793 8.326214 5.436013 10.580454 10.108126 6.254071 6.330748 9.752805 8.755064 7.645844 3.961917 12.047244 3.456230 12.923192 11.191242 5.896174 12.497747 4.668650 3.442490 12.764200 2.172853 14.329292 2.187867 14.168505 1.095373 14.908259 6.137090 10.295570 8.603092 8.351444 11.035299 6.816392 13.332014 4.797272 4.331976 12.306045 2.509097 15.028018 2.519440 14.764403 0.000000 8.326214 7.730792 10.580452 5.436011 6.254072 10.108122 9.752804 6.330745 7.645844 8.755058 12.047242 3.961916 12.923191 3.456231 5.896176 11.191236 4.668651 12.497742 12.764201 3.442487 14.329289 2.172855 14.168506 2.187865 14.908259 1.095374 10.295574 6.137091 8.351449 8.603090 6.816395 11.035291 4.797274 13.332008 12.306054 4.331977 15.028018 2.509106 14.764400 2.519432 16.001695 0.000000 0.7241539 0.0851636 0.0762019 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= 271 273 273 273 273 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 14252 LenP2D= 45032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 271 272 273 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.733097610780 -998.846399348753 -0.113301737973 -999.035145621210 -0.188746272458 -999.028977742418 0.006167878792 -999.042965080519 -0.013987338101 -999.043350353575 -0.000385273057 -999.043372537319 -0.000022183744 -999.043387579417 -0.000015042098 -999.043250043128 0.000137536289 -999.043250154455 -0.000000111326 -999.043250264669 -0.000000110214 -999.043250405211 -0.000000140542 -999.043250443811 -0.000000038601 -999.043250445392 -0.000000001580 -999.043250445521 -0.000000000129 -999.043250445571 -0.000000000050 -999.043250446 16 9.954602434316e+02 -6.205422564651e+03 2.267882827143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.26579564e-06 9.65724112e-05 5.59454540e-05 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 6 6 6 6 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 0.013706201 -0.031637620 0.000005849 -0.013797629 0.031603887 0.000007717 -0.020322563 -0.032295303 -0.000035821 0.020345750 0.032295129 -0.000006559 0.030613839 -0.010713952 -0.000000898 -0.030799191 0.010694592 0.000023552 0.022152885 -0.002136972 0.000008994 -0.022101163 0.002083876 -0.000004306 -0.004517831 -0.008136760 -0.000008535 0.004614595 0.008120258 -0.000010792 0.008955200 -0.016602792 0.000019957 -0.008997444 0.016661681 0.000004008 0.012142346 -0.012292646 0.000001680 -0.012143954 0.012480920 -0.000009157 -0.040227976 -0.023897053 0.000000835 0.040393294 0.023997535 -0.000014936 0.028576008 -0.039660081 0.000015930 -0.028622112 0.039608286 0.000011059 -0.005035404 -0.007902498 -0.000011914 0.005052824 0.007615376 0.000014344 0.014794215 -0.002604972 -0.000010758 -0.014831048 0.002617899 -0.000006691 -0.013774133 -0.016133653 0.000001441 0.013597808 0.016071350 -0.000016437 0.018121859 0.013086992 0.000007302 -0.017927237 -0.013064369 0.000013273 0.001936662 -0.004700271 -0.000001458 -0.001954338 0.004766585 -0.000000314 -0.000058584 -0.004243442 0.000003020 0.000065413 0.004242785 0.000002691 0.004327172 -0.003906932 -0.000000098 -0.004311955 0.003839979 0.000002529 -0.005538762 -0.001815830 -0.000003877 0.005538940 0.001814291 0.000000941 -0.006277387 -0.002573360 0.000002576 0.006369802 0.002671087 -0.000003199 0.000577951 0.006340229 0.000001478 -0.000581423 -0.006344834 0.000001275 0.001115436 -0.006238256 -0.000001936 -0.001127415 0.006286316 -0.000000939 0.006745151 -0.000835455 -0.000001811 -0.006795801 0.000837996 -0.000000012 0.040393294 0.013255655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.067479268129 -999.067510036056 -0.000030767927 -999.067508406845 0.000001629211 -999.067511139424 -0.000002732579 -999.067511194504 -0.000000055080 -999.067511206516 -0.000000012012 -999.067511208257 -0.000000001740 -999.067511208310 -0.000000000053 -999.067511208350 -0.000000000040 -999.067511208346 0.000000000004 -999.067511208 10 9.937972281876e+02 -6.152608660748e+03 2.242452926595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.922811 -9.922806 -9.921495 -9.921493 -9.920451 -9.920445 -9.920089 -9.919888 -9.919021 -9.919018 -9.909720 -9.909715 -9.909217 -9.909216 -9.908967 -9.908961 -9.908523 -9.908523 -9.908515 -9.908510 -9.908462 -9.908460 -9.908400 -9.908392 -9.908282 -9.908281 -0.811024 -0.800325 -0.783097 -0.760747 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0.278469 0.282770 0.291889 0.292491 0.296837 0.299195 0.311352 0.314387 0.314433 0.317935 0.329584 0.331302 0.335884 0.339179 0.340054 0.342544 0.348259 0.350921 0.357867 0.358957 0.361099 0.361629 0.362127 0.364458 0.371652 0.372717 0.374268 0.383308 0.383945 0.384010 0.386273 0.393057 0.393142 0.401952 0.403589 0.411456 0.411664 0.414659 0.415900 0.420126 0.422241 0.432840 0.444727 0.447030 0.447124 0.451925 0.461354 0.482781 0.484578 0.484893 0.493374 0.504566 0.511855 0.513376 0.516428 0.521463 0.535235 0.540600 0.549783 0.551107 0.563453 0.566624 0.575590 0.589425 0.597414 0.600618 0.604390 0.607869 0.625248 0.626124 0.633641 0.642575 0.644680 0.669121 0.680670 0.684489 0.702513 0.717720 0.722277 0.724546 0.776056 0.788292 0.799801 0.806513 0.810471 0.831697 0.874720 0.876956 0.888020 0.895726 0.935327 0.936167 0.945409 0.946017 0.965347 0.969858 0.982463 0.985769 0.991364 1.008128 1.012585 1.020598 1.020929 1.036286 1.038503 1.080040 1.091494 1.100624 1.100897 1.144739 1.149118 1.161448 1.167205 1.172764 1.205126 1.205499 1.227704 1.232097 1.241344 1.253500 1.264825 1.283456 1.311583 1.331094 1.391782 1.396163 1.414854 1.419145 1.443018 1.451821 1.497761 1.521504 22.234974 22.388299 22.456469 22.477994 22.494079 22.559335 22.573875 22.574788 22.586314 22.615028 22.632620 22.654932 22.664692 22.685598 22.686970 22.713939 22.741974 22.744782 22.762907 22.770733 22.772715 22.780735 22.795458 22.802989 22.808234 22.826526 15.952959 15.953512 15.953180 15.953422 15.952840 15.953456 15.952704 15.952325 15.953363 15.953658 15.954962 15.955407 15.955424 15.955520 15.952916 15.953563 15.954230 15.954300 15.951936 15.952267 15.954121 15.954346 15.952272 15.953306 15.954405 15.954647 1.471219 1.474901 1.492326 1.509746 1.527514 1.559750 1.581366 1.594354 1.637748 1.620500 1.637321 1.689802 1.674398 1.529563 1.547658 1.363296 1.557356 1.446296 1.405643 1.502238 1.474246 1.518094 1.108120 1.119950 1.422502 1.252659 1.330134 1.277488 1.315109 1.395410 1.309812 1.329330 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C 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 0.445811 0.445810 0.249960 0.249964 0.477830 0.477831 -0.639740 -0.639739 -0.735207 -0.735206 0.196546 0.196547 0.417961 0.417958 -0.504296 -0.504295 -0.475186 -0.475189 -0.368874 -0.368872 -0.434737 -0.434736 -0.261376 -0.261378 -0.249987 -0.249984 0.233976 0.233976 0.250165 0.250164 0.241478 0.241478 0.234380 0.234381 0.223967 0.223966 0.239646 0.239646 0.227967 0.227967 0.229716 0.229715 0.00000 -6.91192550e-07 7.89471839e-07 -3.41247625e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -123.9683 -126.2718 -161.7091 -0.5120 -0.0004 0.0001 13.3482 11.0446 -24.3927 -0.5120 -0.0004 0.0001 0.0021 -0.0046 -0.0040 0.0006 -0.0013 -0.0016 0.0008 -0.0019 -0.0011 0.0017 -13911.2304 -1856.9802 -182.9787 -4.8475 0.0040 -6.9884 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AuxInfo=1/0/N:25,26,23,24,21,22,19,20,18,17,16,15,10,9,7,8,13,14,6,5,1,2,11,12,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;s1s3;s2s4;s1s5;s2s6;s3;s4;s11;s12;s5;s6;s14s15;s13s16;s11;s12;s13;s14;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000009186 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C26H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2781999999998 0 1 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,18,17,16,15,10,9,7,8,13,14,6,5,1,2,11,12,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;s1s3;s2s4;s1s5;s2s6;s3;s4;s11;s12;s5;s6;s14s15;s13s16;s11;s12;s13;s14;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29173.inp" -scrdir="/scratch/" chk=000009186-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000009186 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 12 12 12 12 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 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 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 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 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| 0.000653 0.000178 0.003638 0.001125 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.084093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1917.2910111521 292 688 292 86 86 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2781999999998 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9.111255 5.145177 10.443921 4.288773 1.404731 11.058089 2.438525 12.392843 0.000000 6.666158 5.842296 8.734153 3.832735 4.997541 8.111180 8.073146 4.415758 6.273915 6.725109 10.208457 2.469679 10.972064 2.836775 5.145180 9.111251 4.288773 10.443917 11.058090 1.404731 12.392840 2.438527 12.450398 0.000000 6.648542 7.231162 4.340644 9.489829 9.042891 5.188017 5.257394 8.657782 7.702877 6.570962 2.866558 10.955252 2.462992 11.844405 10.154652 4.928854 11.447731 3.786985 2.451010 11.669186 1.402489 13.247065 1.421576 13.073418 0.000000 7.231160 6.648539 9.489826 4.340641 5.188015 9.042888 8.657779 5.257390 6.570960 7.702873 10.955248 2.866554 11.844402 2.462988 4.928853 10.154647 3.786980 11.447726 11.669184 2.451008 13.247061 1.402486 13.073416 1.421578 13.815130 0.000000 2.161448 3.468082 2.175561 4.936763 4.108333 3.466647 1.095426 4.648016 2.703711 3.925357 2.776681 6.382113 4.204734 6.991646 5.066743 4.684580 6.399060 4.964922 2.694965 7.424363 5.176365 8.418052 4.045800 8.762038 5.124627 9.208837 0.000000 3.468083 2.161447 4.936758 2.175563 3.466651 4.108328 4.648014 1.095427 3.925360 2.703705 6.382108 2.776687 6.991640 4.204737 4.684586 5.066736 4.964925 6.399053 7.424360 2.694969 8.418045 5.176369 8.762034 4.045803 9.208836 5.124629 5.592062 0.000000 2.179433 3.470827 4.136628 3.477087 2.164173 4.930468 2.733853 3.927744 1.097508 4.648771 5.150670 4.691379 6.520817 4.913143 2.693987 6.360560 4.067183 7.010960 5.162184 5.986066 7.608979 6.313391 6.477701 7.160888 7.600969 7.306634 2.477728 5.022864 0.000000 3.470829 2.179436 3.477083 4.136628 4.930470 2.164171 3.927743 2.733856 4.648774 1.097509 4.691376 5.150673 4.913139 6.520816 6.360564 2.693982 7.010960 4.067177 5.986064 5.162186 6.313386 7.608981 7.160884 6.477702 7.306633 7.600969 5.022862 2.477725 5.609404 0.000000 4.118952 4.930717 6.437761 3.498317 2.193003 6.976035 5.073753 4.651808 2.697793 6.326031 7.560176 3.982882 8.895927 3.464634 1.096512 8.425741 2.152388 9.248996 7.597867 5.406914 10.031535 4.648112 8.894253 6.213887 10.040496 5.901801 4.918789 5.626279 2.441201 7.070158 0.000000 4.930716 4.118950 3.498313 6.437756 6.976033 2.193001 4.651807 5.073751 6.326030 2.697793 3.982881 7.560173 3.464631 8.895921 8.425740 1.096513 9.248992 2.152386 5.406914 7.597862 4.648111 10.031531 6.213884 8.894247 5.901803 10.040490 5.626273 4.918780 7.070154 2.441195 8.968149 0.000000 5.915168 6.229278 8.386969 3.982100 3.463140 8.602114 7.132500 5.387496 4.634449 7.637671 9.664198 3.484000 10.901439 2.194355 2.152372 10.003905 1.096575 11.022231 9.892279 4.649785 12.142491 2.704056 11.235273 4.899403 12.301316 4.103149 7.198423 6.045462 4.769463 8.106430 2.490537 10.331519 0.000000 6.229279 5.915167 3.982098 8.386967 8.602114 3.463140 5.387497 7.132499 7.637673 4.634448 3.484002 9.664197 2.194354 10.901436 10.003907 2.152372 11.022231 1.096574 4.649787 9.892275 2.704057 12.142489 4.899403 11.235268 4.103153 12.301311 6.045458 7.198415 8.106429 4.769457 10.331522 2.490536 12.060617 0.000000 4.063866 5.169786 2.786310 6.919784 6.124293 4.234539 2.699353 6.485349 4.717534 5.196691 2.188854 8.378096 3.456933 9.008593 7.024675 4.981301 8.377344 4.686232 1.094528 9.366336 3.912793 10.435068 2.153533 10.725965 3.432532 11.217150 2.017562 7.330949 4.357887 6.238536 6.754731 6.063440 9.126819 5.622125 0.000000 5.169780 4.063859 6.919775 2.786302 4.234534 6.124285 6.485340 2.699344 5.196686 4.717525 8.378086 2.188852 9.008584 3.456929 4.981299 7.024665 4.686227 8.377334 9.366328 1.094530 10.435058 3.912794 10.725957 2.153537 11.217144 3.432534 7.330944 2.017558 6.238531 4.357882 6.063437 6.754720 5.622122 9.126808 9.184525 0.000000 7.173697 7.328832 4.691519 9.775917 9.650314 4.923587 5.965012 8.700396 8.450667 6.307057 3.467449 11.175525 2.177214 12.259561 10.930466 4.076316 12.114771 2.702772 3.915303 11.641676 1.096775 13.598884 3.437561 13.030700 2.172423 13.957767 6.216512 9.005570 8.618117 6.750596 11.023148 4.776392 13.071421 2.444798 5.009563 11.008712 0.000000 7.328830 7.173694 9.775916 4.691518 4.923585 9.650312 8.700393 5.965009 6.307054 8.450663 11.175522 3.467447 12.259560 2.177214 4.076313 10.930462 2.702767 12.114768 11.641675 3.915303 13.598882 1.096776 13.030700 3.437566 13.957768 2.172425 9.005573 6.216516 6.750597 8.618118 4.776388 11.023143 2.444792 13.071418 11.008718 5.009565 14.429816 0.000000 6.475848 7.445483 4.712323 9.357943 8.595025 5.974444 5.065896 8.821173 7.188129 7.191778 3.456918 10.824206 3.932334 11.479200 9.468040 6.216575 10.829578 5.384335 2.168388 11.762418 3.431459 12.905651 1.095563 13.138261 2.185518 13.673345 4.487686 9.581449 6.782454 8.126436 9.128761 7.292981 11.545842 5.977525 2.470732 11.505698 4.344560 13.473772 0.000000 7.445487 6.475852 9.357945 4.712325 5.974447 8.595027 8.821176 5.065898 7.191782 7.188131 10.824208 3.456920 11.479202 3.932333 6.216579 9.468040 5.384334 10.829578 11.762421 2.168391 12.905652 3.431458 13.138264 1.095563 13.673350 2.185517 9.581455 4.487693 8.126441 6.782459 7.292984 9.128760 5.977523 11.545841 11.505709 2.470743 13.473776 4.344563 13.878617 0.000000 7.730794 8.326214 5.436013 10.580454 10.108125 6.254071 6.330748 9.752805 8.755063 7.645843 3.961917 12.047245 3.456230 12.923193 11.191242 5.896173 12.497747 4.668651 3.442490 12.764200 2.172854 14.329292 2.187867 14.168506 1.095373 14.908258 6.137091 10.295570 8.603091 8.351444 11.035299 6.816392 13.332015 4.797272 4.331976 12.306045 2.509097 15.028018 2.519441 14.764403 0.000000 8.326214 7.730791 10.580452 5.436011 6.254072 10.108122 9.752803 6.330744 7.645844 8.755058 12.047242 3.961915 12.923190 3.456231 5.896176 11.191236 4.668651 12.497742 12.764200 3.442487 14.329288 2.172855 14.168506 2.187864 14.908259 1.095374 10.295574 6.137092 8.351449 8.603089 6.816395 11.035291 4.797274 13.332008 12.306053 4.331977 15.028017 2.509106 14.764400 2.519432 16.001694 0.000000 C26H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2781999999998 AuxInfo=1/0/N:25,26,23,24,21,22,19,20,18,17,16,15,10,9,7,8,13,14,6,5,1,2,11,12,3,4/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:42C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;;;s4;s3;s1s3;s2s4;s1s5;s2s6;s3;s4;s11;s12;s5;s6;s14s15;s13s16;s11;s12;s13;s14;s19;s20;s21s23;s22s24;s7;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7241539 0.0851636 0.0762019 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 92400 LenC2= 14252 LenP2D= 45032. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.98D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 270 271 272 273 273 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -998.788736710194 -998.890876815234 -0.102140105039 -999.059014449064 -0.168137633831 -999.053395827177 0.005618621887 -999.067326431107 -0.013930603930 -999.067542869862 -0.000216438755 -999.067565947880 -0.000023078018 -999.067571467911 -0.000005520031 -999.067505716926 0.000065750985 -999.067505450801 0.000000266125 -999.067505955529 -0.000000504728 -999.067506019863 -0.000000064334 -999.067506039546 -0.000000019683 -999.067506039909 -0.000000000362 -999.067506039964 -0.000000000055 -999.067506039947 0.000000000018 -999.067506040 16 9.937972623858e+02 -6.152608761016e+03 2.242452981439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855757. IVT= 278994 IEndB= 278994 NGot= 4160749568 MDV= 3245470544 LenX= 3245470544 LenY= 3245384839 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589431. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.83D+03 3.27D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 3.40D+02 2.83D+00. 126 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 2.82D+00 1.62D-01. 126 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.03D-03 2.85D-03. 104 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.81D-07 3.78D-05. 19 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 2.59D-11 4.41D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 8.07D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 629 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 702.655 9.178 296.646 0.002 0.000 102.832 1386.272 21.199 720.374 0.005 0.001 158.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3585.300S 2017-04-16T21:05:31.000+02:00 -9.92281 -9.92281 -9.92149 -9.92149 -9.92045 -9.92044 -9.92009 -9.91989 -9.91902 -9.91902 -9.90972 -9.90972 -9.90922 -9.90922 -9.90897 -9.90896 -9.90852 -9.90852 -9.90851 -9.90851 -9.90846 -9.90846 -9.90840 -9.90839 -9.90828 -9.90828 -0.81102 -0.80032 -0.78310 -0.76075 -0.73967 -0.72514 -0.70927 -0.70492 -0.68402 -0.67753 -0.66310 -0.65168 -0.63372 -0.59638 -0.57497 -0.56504 -0.55541 -0.55460 -0.53590 -0.52650 -0.51549 -0.47620 -0.47457 -0.47168 -0.45043 -0.44268 -0.44149 -0.42541 -0.41211 -0.40390 -0.39487 -0.39314 -0.38638 -0.38557 -0.37773 -0.37380 -0.37180 -0.36882 -0.36130 -0.35586 -0.35215 -0.34888 -0.33400 -0.33287 -0.32443 -0.31374 -0.30828 -0.30420 -0.29181 -0.29180 -0.28624 -0.28265 -0.27895 -0.25818 -0.25672 -0.23448 -0.22367 -0.20676 -0.19848 -0.17232 -0.10000 -0.07232 -0.06013 -0.04807 -0.03500 -0.01031 -0.00915 0.01267 0.03671 0.06516 0.08358 0.08899 0.09913 0.10038 0.10444 0.11196 0.11221 0.11325 0.12576 0.12686 0.12990 0.13147 0.13772 0.14404 0.14455 0.15036 0.15219 0.15980 0.18124 0.19627 0.20236 0.20675 0.21190 0.21199 0.21419 0.21562 0.22179 0.22676 0.22796 0.23071 0.23870 0.24605 0.25038 0.25430 0.26180 0.26540 0.27089 0.27826 0.27847 0.28277 0.29189 0.29249 0.29684 0.29920 0.31135 0.31439 0.31443 0.31794 0.32959 0.33130 0.33588 0.33918 0.34005 0.34254 0.34826 0.35092 0.35787 0.35896 0.36110 0.36163 0.36213 0.36446 0.37165 0.37272 0.37427 0.38331 0.38395 0.38401 0.38628 0.39306 0.39314 0.40195 0.40359 0.41146 0.41166 0.41466 0.41590 0.42013 0.42224 0.43284 0.44473 0.44703 0.44712 0.45193 0.46135 0.48278 0.48458 0.48489 0.49337 0.50457 0.51185 0.51338 0.51643 0.52146 0.53523 0.54060 0.54978 0.55111 0.56345 0.56662 0.57559 0.58943 0.59741 0.60062 0.60439 0.60787 0.62525 0.62612 0.63364 0.64258 0.64468 0.66912 0.68067 0.68449 0.70251 0.71772 0.72228 0.72455 0.77606 0.78829 0.79980 0.80651 0.81047 0.83170 0.87472 0.87695 0.88802 0.89572 0.93533 0.93617 0.94541 0.94602 0.96535 0.96986 0.98246 0.98577 0.99136 1.00813 1.01259 1.02060 1.02093 1.03629 1.03850 1.08004 1.09150 1.10062 1.10090 1.14474 1.14912 1.16145 1.16720 1.17276 1.20513 1.20550 1.22770 1.23210 1.24134 1.25350 1.26483 1.28346 1.31158 1.33109 1.39178 1.39616 1.41485 1.41915 1.44302 1.45182 1.49776 1.52150 22.23497 22.38830 22.45647 22.47799 22.49408 22.55934 22.57388 22.57479 22.58631 22.61503 22.63262 22.65493 22.66469 22.68560 22.68697 22.71394 22.74197 22.74478 22.76291 22.77073 22.77272 22.78074 22.79546 22.80299 22.80823 22.82653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 C C C C 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 0.445814 0.445811 0.249960 0.249964 0.477835 0.477838 -0.639741 -0.639741 -0.735206 -0.735206 0.196544 0.196545 0.417963 0.417961 -0.504296 -0.504295 -0.475189 -0.475192 -0.368874 -0.368873 -0.434739 -0.434737 -0.261377 -0.261379 -0.249988 -0.249986 0.233976 0.233975 0.250164 0.250164 0.241477 0.241477 0.234380 0.234381 0.223967 0.223966 0.239646 0.239646 0.227967 0.227967 0.229716 0.229715 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C C C C C C C C C C C C C C C C C C C 0.445814 0.445811 0.249960 0.249964 0.477835 0.477838 -0.405766 -0.405766 -0.485042 -0.485043 0.196544 0.196545 0.417963 0.417961 -0.262819 -0.262818 -0.240809 -0.240811 -0.144907 -0.144907 -0.195092 -0.195091 -0.033410 -0.033412 -0.020272 -0.020270 0.00000 -2.89166125e-07 -4.52049895e-07 3.09169987e-06 7.02654667e+02 9.17816912e+00 2.96646411e+02 2.38680811e-03 4.63398891e-04 1.02832394e+02 -0.0012 -0.0003 0.0013 1.7771 5.5767 17.7676 31.7902 49.6917 87.9130 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7902 49.6917 87.9064 93.9221 103.7493 138.4177 166.2163 188.6034 221.7380 244.2353 268.1225 307.7332 310.0638 350.7402 392.1879 421.4903 424.7745 429.8284 430.7608 445.6258 464.1215 497.8122 510.2645 523.0582 527.0589 541.4853 548.6779 569.3574 599.2052 599.4400 632.2207 681.9020 697.9606 706.0141 715.6462 724.3969 757.0291 758.6559 765.8584 780.2773 785.6301 802.0309 802.1894 818.7906 825.1702 827.3525 869.5512 870.5267 872.8896 887.7021 891.7469 897.1413 928.7328 946.8146 957.1318 958.0275 965.2773 983.5565 984.5527 990.2215 992.3460 992.5549 1041.1769 1041.8500 1098.0504 1109.1436 1152.3149 1156.1063 1178.0295 1178.1220 1192.8359 1199.2917 1223.5011 1232.2344 1239.0729 1243.0009 1248.0224 1267.3706 1293.4987 1294.2341 1304.9017 1326.4010 1372.8568 1383.7520 1395.8910 1401.4061 1417.7780 1421.6737 1434.9128 1443.7283 1451.2042 1457.5452 1460.6680 1493.7913 1505.9236 1538.4061 1561.0745 1561.4431 1589.9610 1610.4641 1619.0107 1619.0408 1632.7454 1634.8732 3114.1095 3114.1380 3116.9053 3117.1464 3120.8074 3120.8316 3130.4035 3130.9052 3136.0480 3136.6892 3141.7486 3142.0167 3149.7203 3149.7860 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0.3149 0.7252 0.8585 1.1751 0.5346 0.6318 0.5214 0.5981 1.4791 1.6017 1.6372 1.0151 1.6986 1.7077 0.8605 2.0415 0.4250 0.4379 1.9922 0.8621 2.2428 0.7802 0.7470 1.8480 0.6375 0.5603 1.8287 0.6315 1.6745 0.7427 0.8775 0.9826 0.8148 1.1031 0.7784 0.7611 3.5994 0.7812 0.7972 2.3975 0.8074 0.8033 1.3859 1.3956 1.6921 1.4570 1.1061 1.0885 0.8829 0.8833 1.2055 1.1317 1.8480 1.6967 1.8359 2.6852 1.7908 1.2934 1.5806 1.8074 1.9893 3.1646 4.6524 4.7854 3.8878 4.6727 2.9408 3.3978 3.5093 10.5322 4.2084 3.5228 3.3208 4.3144 5.1567 6.2320 8.7362 10.5804 8.8593 8.8355 10.2997 9.8919 10.9553 11.0715 6.2311 6.2268 6.2223 6.2242 6.2351 6.2352 6.2891 6.2876 6.3163 6.3195 6.3877 6.3875 6.3875 6.3871 6.4901 6.4905 0.2756 0.1449 0.0000 0.2314 0.0000 0.0402 0.0000 4.6462 0.0000 0.0000 0.0000 4.7344 0.4542 0.5976 0.0000 0.0000 0.0000 13.6730 9.1523 0.0000 9.9808 0.3091 1.0128 0.0000 0.0000 0.5156 0.0000 12.0103 5.2016 0.0000 7.5756 0.0000 1.5059 0.0000 14.7415 0.0000 0.0002 110.1807 2.0239 0.0000 0.0000 0.0001 1.2667 0.0000 0.0000 83.2160 13.7205 0.0000 0.0000 7.7931 0.0000 2.1017 99.5699 0.0000 0.0001 25.2499 3.3148 0.6887 0.0000 0.0000 0.0000 0.0373 0.0000 16.2238 0.0000 11.8677 0.0000 2.0955 2.5654 0.0001 7.5439 0.0000 4.2540 0.0000 0.0000 3.3477 18.0938 0.0000 3.7468 0.0000 1.5409 2.6148 0.0000 6.4465 0.0000 1.0727 0.0000 8.1459 0.0000 0.0000 1.7819 0.0000 15.2114 45.6389 0.0000 0.0000 6.2537 0.0000 0.7745 0.0000 0.0003 0.3455 1.5551 0.0000 11.1431 0.1087 7.5477 0.0000 9.8909 0.4490 16.7666 0.0013 7.9933 0.0003 74.6702 0.0008 65.6536 1.0255 94.6942 0.0667 6 6 6 6 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 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 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