Gaussian 09 GINC-KIMIK2024 CBGUSER 000104132 EM64L-G09RevD.01 28-Jul-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 402.24859999999967 0 1 AuxInfo=1/0/N:31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:48OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11124.inp" -scrdir="/scratch/" chk=000104132.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 000104132 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 31 31 31 17 23 16 39 13 15 26 29 30 31 30 14 37 38 10 13 14 15 16 12 13 19 15 20 17 18 18 32 21 33 22 34 22 35 36 24 25 27 40 28 41 27 28 42 43 30 44 45 46 47 48 1.3639 1.3835 1.3634 0.9724 1.2246 1.2246 1.361 1.4269 1.3656 1.4311 1.2236 1.4158 1.0096 1.0118 1.3965 1.4771 1.4 1.477 1.4001 1.3965 1.4772 1.4001 1.4772 1.4001 1.3953 1.3951 1.3935 1.0877 1.3952 1.0867 1.3951 1.0867 1.3936 1.0862 1.0863 1.3838 1.3838 1.3948 1.0858 1.3948 1.0858 1.3948 1.3948 1.0861 1.0866 1.5059 1.0948 1.0969 1.0934 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 17 16 26 30 14 14 37 10 10 13 9 9 15 12 12 13 11 11 15 3 3 9 8 8 9 4 4 10 2 2 10 1 1 14 16 16 17 11 11 21 12 12 22 19 19 22 20 20 21 1 1 24 23 23 27 23 23 28 5 5 27 24 24 26 25 25 26 5 5 5 30 30 44 6 6 7 6 6 6 46 46 47 1 2 5 6 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 23 39 29 31 37 38 38 13 14 14 15 16 16 13 19 19 15 20 20 9 11 11 9 17 17 10 12 12 10 18 18 14 18 18 17 32 32 21 33 33 22 34 34 22 35 35 21 36 36 24 25 25 27 40 40 28 41 41 27 28 28 26 42 42 26 43 43 30 44 45 44 45 45 7 29 29 46 47 48 47 48 48 117.5938 109.6589 117.0718 115.4915 121.0771 119.4792 119.4407 120.478 119.9188 119.6033 120.4835 119.9136 119.6029 120.4792 119.9182 119.6026 120.4746 119.9177 119.6078 122.4525 118.506 119.0415 122.5494 117.4725 119.9781 121.7445 119.2122 119.0432 122.8367 117.1756 119.9877 121.1416 118.7493 120.1091 120.0928 119.9095 119.9936 119.9761 121.4867 118.5372 119.9797 121.4332 118.5871 120.102 119.9407 119.9573 120.1063 119.9488 119.9449 119.1976 119.1955 121.6068 119.1974 122.2263 118.559 119.192 120.8855 119.9224 120.0216 119.9808 119.9975 120.0007 117.7276 122.2449 120.0055 119.6685 120.326 108.8387 109.1404 111.6728 108.8705 106.5836 111.6369 126.0514 108.9767 124.9718 108.1219 110.2462 110.2529 108.7178 108.7157 110.7184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 39 39 29 29 26 26 26 31 31 30 30 30 37 37 38 38 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 15 15 8 8 9 9 2 2 10 10 1 1 14 14 11 11 33 33 12 12 34 34 19 19 35 35 1 1 25 25 1 1 24 24 23 23 40 40 23 23 41 41 5 5 28 28 5 5 27 27 5 5 44 44 45 45 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 29 17 17 23 23 16 16 26 26 29 29 29 30 30 31 31 31 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 30 14 18 24 25 10 18 27 28 30 44 45 7 29 46 47 48 9 17 9 17 15 16 15 16 3 11 3 11 8 17 8 17 4 12 4 12 2 18 2 18 15 20 15 20 3 9 3 9 21 33 21 33 4 10 4 10 22 34 22 34 1 18 1 18 17 32 17 32 16 32 16 32 22 35 22 35 21 36 21 36 20 36 20 36 27 40 27 40 28 41 28 41 26 42 26 42 26 43 26 43 24 42 24 42 25 43 25 43 6 7 6 7 6 7 120.0014 -59.9894 -44.9992 134.9476 -179.8518 0.0859 29.9881 -149.9884 150.6683 -90.6366 33.2751 -0.0014 -179.9712 -179.9957 61.2793 -61.2694 0.3052 -179.7415 179.6826 -0.3641 -0.0196 179.9959 179.997 0.0125 179.9198 0.0228 -0.0967 -179.9938 179.9416 -0.0106 -0.0419 -179.9941 179.9408 0.0188 -0.0747 -179.9966 179.933 -0.003 -0.0516 -179.9876 0.0259 -179.98 -179.9991 -0.0049 -179.9271 -0.026 0.0978 179.9989 -0.0087 -179.9898 179.9665 -0.0145 -179.946 -0.022 0.0599 179.9838 0.0126 -179.9906 -179.9932 0.0036 0.0539 -179.9554 -179.9915 -0.0009 -179.9481 0.792 -0.0085 -179.2684 -179.9987 -0.7394 0.0104 179.2697 0.0148 -179.9882 179.9965 -0.0065 -0.0065 179.9919 179.9966 -0.005 -0.0072 179.9943 179.9958 -0.0027 179.9478 -1.5869 0.0024 178.4677 -179.9575 0.0031 -0.012 179.9486 0.0106 178.1682 -178.5112 -0.3536 0.0086 179.974 -179.9524 0.013 -179.9904 1.9379 -0.0139 -178.0857 179.9807 0.0156 0.0042 -179.9609 178.904 -1.0661 60.0396 -119.9305 -60.5155 119.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 288 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 17506 LenP2D= 53470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.14D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00149 0.00381 0.01084 0.01306 0.01363 0.01482 0.01597 0.01637 0.01751 0.01783 0.01847 0.01866 0.01882 0.01941 0.02065 0.02108 0.02115 0.02120 0.02121 0.02126 0.02156 0.02157 0.02158 0.02160 0.02163 0.02165 0.02168 0.02176 0.02184 0.02190 0.02209 0.02228 0.02236 0.02282 0.02408 0.02677 0.03946 0.04411 0.04913 0.06555 0.06846 0.07649 0.10301 0.10763 0.11127 0.14128 0.14301 0.15570 0.15841 0.15997 0.16000 0.16000 0.16001 0.16006 0.16008 0.16014 0.16023 0.16038 0.16066 0.16139 0.16272 0.20987 0.21961 0.22000 0.22298 0.22597 0.22936 0.23119 0.23746 0.24306 0.24477 0.24511 0.24847 0.24989 0.24997 0.25001 0.25003 0.25004 0.25023 0.25040 0.25162 0.25216 0.25297 0.29426 0.30494 0.31748 0.32257 0.33465 0.34011 0.34221 0.34235 0.34336 0.34361 0.34481 0.34874 0.35148 0.35184 0.35199 0.35214 0.35252 0.35294 0.35319 0.35330 0.35476 0.38082 0.39871 0.40762 0.41900 0.41964 0.42078 0.42521 0.43059 0.43689 0.44126 0.44845 0.45430 0.45627 0.45700 0.45889 0.46057 0.46204 0.46330 0.46477 0.47087 0.47232 0.47494 0.49848 0.50036 0.51535 0.52457 0.52677 0.52818 0.55181 0.70261 0.87163 0.92613 0.93808 RFO step: Lambda=-5.03240415D-08. 1 2 3 0.00173064 0.00000363 0.00000000 0.00000108 0.00000002 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 R48 R49 R50 R51 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 A79 A80 A81 A82 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 2.66217 2.69976 2.63963 1.87551 2.44724 2.40901 2.65327 2.74816 2.64124 2.80608 2.34810 2.59063 1.95289 1.92406 2.74400 2.78311 2.71605 2.81378 2.68551 2.68529 2.80503 2.68186 2.83588 2.67894 2.72009 2.69449 2.62701 2.07208 2.65882 2.06766 2.66034 2.06820 2.68344 2.07009 2.07024 2.66159 2.66768 2.67019 2.06868 2.65818 2.06679 2.68089 2.67893 2.06696 2.06648 2.88507 2.09556 2.09575 2.07568 2.08382 2.08374 2.09802 1.92043 2.04617 2.01891 2.02481 2.07895 2.17942 2.11156 2.10906 2.06257 2.10415 2.06485 2.11419 2.10665 2.09311 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0.00004 -0.00010 0.00011 -0.00010 -0.00004 -0.00013 -0.00007 0.00000 -0.00013 0.00003 -0.00010 0.00002 0.00004 -0.00004 -0.00003 -0.00005 -0.00010 0.00001 -0.00004 0.00003 0.00003 -0.00003 -0.00003 0.00010 0.00004 0.00009 0.00003 0.00000 0.00000 0.00001 0.00002 0.00015 0.00011 -0.00005 -0.00008 -0.00004 -0.00011 0.00009 0.00002 -0.00002 0.00005 0.00002 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00005 0.00002 0.00005 0.00000 0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00007 0.00007 -0.00003 -0.00003 -0.00008 -0.00007 0.00001 0.00002 0.00035 0.00041 0.00037 0.00043 0.00034 0.00040 0.00012 0.00011 -0.00007 -0.00002 0.00009 -0.00006 0.00000 -0.00001 0.00008 0.00012 -0.00003 0.00001 0.00007 0.00001 -0.00001 -0.00006 0.00004 0.00015 0.00001 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 -0.00013 0.00009 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00014 0.00007 0.00012 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00029 0.00001 0.00005 -0.00010 -0.00014 -0.00006 0.00019 -0.00003 -0.00003 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00008 0.00007 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00005 0.00003 -0.00009 0.00005 -0.00002 -0.00004 0.00006 -0.00002 0.00005 -0.00004 -0.00001 0.00008 -0.00007 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00005 0.00003 0.00004 -0.00004 0.00013 -0.00008 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00013 0.00010 -0.00002 -0.00006 0.00008 -0.00002 -0.00004 0.00009 -0.00010 0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00006 0.00003 -0.00011 0.00003 -0.00003 0.00014 -0.00072 -0.00084 -0.00168 -0.00187 0.00053 0.00067 -0.00179 -0.00161 0.00213 0.00197 0.00205 0.00032 0.00094 -0.00138 -0.00139 -0.00150 0.00012 0.00002 0.00017 0.00007 0.00012 0.00009 0.00011 0.00008 0.00011 -0.00002 0.00012 -0.00002 -0.00002 0.00008 -0.00003 0.00008 -0.00002 -0.00016 0.00002 -0.00013 -0.00014 -0.00028 -0.00017 -0.00031 -0.00002 0.00002 -0.00006 -0.00002 -0.00016 -0.00003 -0.00011 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 0.00011 -0.00007 0.00007 0.00001 0.00000 0.00005 0.00004 -0.00008 0.00005 -0.00018 -0.00005 0.00018 0.00026 0.00032 0.00040 -0.00001 -0.00008 -0.00015 -0.00022 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00024 -0.00023 -0.00004 -0.00003 0.00017 0.00030 -0.00001 0.00012 0.00003 0.00023 0.00001 0.00022 0.00008 0.00014 -0.00005 0.00001 0.00023 0.00002 0.00004 -0.00017 -0.00027 -0.00032 -0.00010 -0.00015 0.00375 0.00439 0.00387 0.00451 0.00386 0.00451 2.66229 2.69987 2.63956 1.87548 2.44733 2.40895 2.65326 2.74815 2.64132 2.80620 2.34807 2.59063 1.95296 1.92407 2.74399 2.78305 2.71608 2.81393 2.68552 2.68531 2.80499 2.68184 2.83585 2.67892 2.71996 2.69459 2.62700 2.07208 2.65884 2.06766 2.66036 2.06820 2.68345 2.07010 2.07024 2.66145 2.66774 2.67031 2.06866 2.65818 2.06679 2.68085 2.67896 2.06696 2.06648 2.88511 2.09559 2.09573 2.07571 2.08380 2.08372 2.09774 1.92044 2.04622 2.01881 2.02467 2.07889 2.17961 2.11153 2.10903 2.06263 2.10414 2.06489 2.11416 2.10664 2.09313 2.08342 2.12399 2.08643 2.07276 2.13073 2.08066 2.07180 2.15575 2.06746 2.05998 2.15319 2.08178 2.04821 2.09948 2.07253 2.11118 1.98329 2.17764 2.12188 2.09933 2.09561 2.08823 2.09726 2.06062 2.12531 2.10025 2.05619 2.12675 2.09383 2.09553 2.09382 2.09548 2.09475 2.09296 2.10995 2.05449 2.11533 2.08753 2.09559 2.09999 2.08332 2.08709 2.11275 2.17817 2.00372 2.10129 2.08517 2.07634 2.12160 2.09368 2.11909 2.07041 1.88336 1.94679 1.94710 1.89921 1.89821 1.88820 2.17302 1.87444 2.23572 1.82827 1.92179 1.92241 1.94071 1.94155 1.90809 2.94228 -0.22835 -1.13484 2.09443 3.12168 -0.01990 -0.00840 3.13101 3.13461 -1.06340 1.05048 -0.00011 3.14039 -3.12443 1.07063 -1.03501 -0.00181 3.14087 -3.13806 0.00462 -0.00954 3.13153 3.13125 -0.01087 -3.14057 0.00005 0.00180 -3.14076 -3.14064 -0.00012 0.00018 3.14069 -3.12623 0.01301 0.01590 -3.12805 -3.12876 0.01282 0.01231 -3.12929 -0.00181 3.13898 -3.14145 -0.00065 -3.13688 0.00565 0.00277 -3.13788 -0.00003 3.14096 -3.13970 0.00130 3.13191 -0.00743 -0.00889 3.13496 0.00082 -3.14125 -3.14155 -0.00043 -0.01928 -3.13288 3.12333 0.00974 3.13795 0.00400 -0.00363 -3.13758 -3.11839 0.01559 -0.00803 3.12596 0.00056 -3.14123 -3.14041 0.00098 -0.00029 3.14107 -3.14139 -0.00002 -0.00040 3.14142 3.14139 0.00003 -3.06050 0.06805 -0.00966 3.11889 3.05763 -0.07625 0.00400 -3.12988 0.00690 3.13583 -3.12162 0.00732 0.00432 -3.13816 3.13809 -0.00439 3.14061 0.01201 0.00131 -3.12728 3.13669 -0.00403 -0.00698 3.13548 -3.14134 -0.00089 1.02677 -2.11596 -1.02648 2.11397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.007879 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.451348e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 16 17 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 28 29 29 29 31 31 31 17 23 16 39 13 15 26 29 30 31 30 14 37 38 10 13 14 15 16 12 13 19 15 20 17 18 18 32 21 33 22 34 22 35 36 24 25 27 40 28 41 27 28 42 43 30 44 45 46 47 48 1.4088 1.4287 1.3968 0.9925 1.295 1.2748 1.404 1.4543 1.3977 1.4849 1.2426 1.3709 1.0334 1.0182 1.4521 1.4728 1.4373 1.489 1.4211 1.421 1.4844 1.4192 1.5007 1.4176 1.4394 1.4259 1.3902 1.0965 1.407 1.0942 1.4078 1.0944 1.42 1.0954 1.0955 1.4085 1.4117 1.413 1.0947 1.4067 1.0937 1.4187 1.4176 1.0938 1.0935 1.5267 1.1089 1.109 1.0984 1.1027 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 17 16 26 30 14 14 37 10 10 13 9 9 15 12 12 13 11 11 15 3 3 9 8 8 9 4 4 10 2 2 10 1 1 14 16 16 17 11 11 21 12 12 22 19 19 22 20 20 21 1 1 24 23 23 27 23 23 28 5 5 27 24 24 26 25 25 26 5 5 5 30 30 44 6 6 7 6 6 6 46 46 47 1 2 5 6 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 23 39 29 31 37 38 38 13 14 14 15 16 16 13 19 19 15 20 20 9 11 11 9 17 17 10 12 12 10 18 18 14 18 18 17 32 32 21 33 33 22 34 34 22 35 35 21 36 36 24 25 25 27 40 40 28 41 41 27 28 28 26 42 42 26 43 43 30 44 45 44 45 45 7 29 29 46 47 48 47 48 48 120.2078 110.0327 117.2371 115.675 116.013 119.1149 124.8713 120.9836 120.8401 118.1763 120.559 118.3071 121.1339 120.7022 119.9265 119.3712 121.6962 119.5435 118.7602 122.0819 119.2171 118.701 123.518 118.4548 118.0272 123.3686 119.2774 117.3539 120.286 118.7498 120.9642 113.6325 124.7746 121.5718 120.2839 120.0714 119.6433 120.1649 118.0619 121.7733 120.3361 117.8061 121.8578 119.9673 120.0636 119.9691 120.0617 120.0183 119.92 120.894 117.712 121.1974 119.6094 120.061 120.3254 119.3648 119.5809 121.0528 124.7982 114.8059 120.3957 119.4696 118.9732 121.553 119.9604 121.4183 118.6212 107.9101 111.5449 111.5556 108.8224 108.7572 108.184 124.5037 107.3984 128.0978 104.7556 110.1092 110.1519 111.1932 111.2446 109.3175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 23 23 17 17 39 39 29 29 26 26 26 31 31 30 30 30 37 37 38 38 13 13 14 14 10 10 14 14 10 10 13 13 9 9 16 16 9 9 15 15 13 13 19 19 12 12 19 19 12 12 13 13 11 11 20 20 11 11 15 15 8 8 9 9 2 2 10 10 1 1 14 14 11 11 33 33 12 12 34 34 19 19 35 35 1 1 25 25 1 1 24 24 23 23 40 40 23 23 41 41 5 5 28 28 5 5 27 27 5 5 44 44 45 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 29 29 29 29 29 17 17 23 23 16 16 26 26 29 29 29 30 30 31 31 31 14 14 14 14 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 30 30 30 30 30 14 18 24 25 10 18 27 28 30 44 45 7 29 46 47 48 9 17 9 17 15 16 15 16 3 11 3 11 8 17 8 17 4 12 4 12 2 18 2 18 15 20 15 20 3 9 3 9 21 33 21 33 4 10 4 10 22 34 22 34 1 18 1 18 17 32 17 32 16 32 16 32 22 35 22 35 21 36 21 36 20 36 20 36 27 40 27 40 28 41 28 41 26 42 26 42 26 43 26 43 24 42 24 42 25 43 25 43 6 7 6 7 6 168.6215 -13.0349 -64.9255 120.1089 178.8289 -1.1783 -0.3788 179.4859 179.478 -61.0409 60.0707 -0.0248 179.8774 -178.938 61.4222 -59.2157 -0.1106 179.9573 -179.807 0.2609 -0.5537 179.4183 179.4008 -0.6273 -179.948 0.0042 0.0964 -179.9514 -179.944 -0.0116 0.0117 179.9441 -179.1185 0.7546 0.9103 -179.2166 -179.2565 0.7509 0.7153 -179.2773 -0.1026 179.8491 -179.9883 -0.0365 -179.7211 0.3254 0.1652 -179.7884 -0.0031 179.9629 -179.8903 0.0757 179.4465 -0.432 -0.5056 179.6159 0.0463 -179.9803 -180.0005 -0.0271 -1.1001 -179.5032 178.9639 0.5609 179.7811 0.2143 -0.2262 -179.793 -178.6704 0.8982 -0.4516 179.1171 0.0331 -179.9786 -179.9315 0.0567 -0.0165 179.9708 -179.9888 -0.0015 -0.0234 179.9893 179.9883 0.001 -175.3402 3.912 -0.551 178.7011 175.1797 -4.3861 0.2301 -179.3356 0.3939 179.6567 -178.8563 0.4065 0.2429 -179.8112 179.8021 -0.2521 179.9303 0.6871 0.0727 -179.1705 179.7348 -0.2125 -0.394 179.6587 -180.2004 -0.3027 58.6082 -121.4941 -59.034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.24859999999967 AuxInfo=1/0/N:31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:48OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726825 0.000000 5.104613 6.019079 0.000000 6.353362 2.584398 5.343123 0.000000 5.511837 7.816801 9.617865 9.845455 0.000000 8.482975 9.285282 11.810063 11.066305 3.576311 0.000000 8.009087 9.499302 12.119702 11.620663 2.690651 2.308432 0.000000 2.755185 5.568892 2.597347 6.058582 7.524074 10.203208 10.133477 0.000000 3.674965 3.686811 2.371215 3.612047 8.207871 10.314994 10.551352 2.469252 0.000000 4.157376 2.426804 3.617100 2.363177 8.281821 10.100037 10.407125 3.734655 1.396476 0.000000 6.196932 5.158316 2.325552 3.593025 10.471085 12.195405 12.735164 4.369169 2.546057 2.903845 0.000000 6.494651 4.347958 3.587415 2.333976 10.529168 12.014158 12.615936 5.190429 2.903931 2.546025 1.396543 0.000000 4.890132 4.921420 1.224558 4.119358 9.372364 11.397744 11.763048 2.892820 1.477124 2.494903 1.477180 2.495026 0.000000 2.403192 4.155172 2.831772 4.782011 7.255172 9.718337 9.727911 1.415794 1.399970 2.420802 3.823770 4.303703 2.486943 0.000000 5.634281 2.872409 4.119022 1.224593 9.505964 10.991037 11.493277 4.964107 2.494904 1.477046 2.494980 1.477194 2.894975 3.777581 0.000000 3.651186 1.363388 4.789723 2.818485 7.421033 9.255434 9.411725 4.207775 2.420873 1.400125 4.303773 3.823884 3.777716 2.792974 2.487004 0.000000 1.363916 3.637180 4.225437 5.018727 6.261009 8.841494 8.660338 2.402878 2.420475 2.793661 4.966532 5.158720 3.769023 1.395262 4.270666 2.416175 0.000000 2.372866 2.354294 5.029962 4.212172 6.357190 8.590012 8.484142 3.688922 2.793848 2.420620 5.158859 4.966645 4.270932 2.416481 3.769020 1.395138 1.393518 0.000000 7.375946 6.533723 2.756862 4.754104 11.628019 13.308891 13.927050 5.232768 3.823907 4.303778 1.400132 2.420994 2.487123 4.973022 3.777849 5.703804 6.219586 6.525121 0.000000 7.871526 5.223167 4.745844 2.770545 11.732359 12.974890 13.708202 6.563799 4.303796 3.823836 2.420927 1.400063 3.777803 5.703665 2.487142 4.973102 6.524912 6.219627 2.793166 0.000000 8.607813 7.140984 4.151104 4.979094 12.722429 14.177246 14.918257 6.593117 4.966568 5.158723 2.420512 2.793758 3.769089 6.219473 4.270913 6.524990 7.387043 7.517461 1.395169 2.416406 0.000000 8.824041 6.580663 4.967593 4.164601 12.770055 14.021826 14.816690 7.162597 5.158717 4.966447 2.793711 2.420423 4.270851 6.524829 3.769042 6.219501 7.517252 7.387067 2.416427 1.395085 1.393648 0.000000 1.383492 5.134886 6.084585 6.989954 4.128346 7.169358 6.644717 3.765867 4.616848 4.945063 7.111545 7.328888 5.852207 3.438977 6.383733 4.254572 2.349979 2.941628 8.305204 8.674816 9.508650 9.671845 0.000000 2.386800 5.270255 5.984133 6.903494 3.658636 6.334570 6.202510 3.950067 4.629737 4.956839 6.936463 7.158959 5.751538 3.629913 6.291073 4.409702 2.844834 3.349749 8.080196 8.459353 9.246894 9.414490 1.383803 0.000000 2.386775 5.879893 7.391439 8.002289 3.658368 6.949969 6.001540 4.989180 5.874705 6.084853 8.402709 8.550954 7.155259 4.698798 7.510355 5.206047 3.495867 3.837685 9.621747 9.879445 10.813993 10.929249 1.383803 2.415984 0.000000 4.150791 6.773859 8.393023 8.793019 1.361046 4.663915 3.955182 6.233385 6.958319 7.090198 9.295185 9.394332 8.148855 5.951075 8.380931 6.254359 4.932602 5.116336 10.469225 10.644666 11.598953 11.678277 2.767300 2.415918 2.415992 0.000000 3.658544 6.130357 7.254250 7.872091 2.386978 5.015147 4.906131 5.292296 5.921482 6.127920 8.132708 8.284252 7.018299 5.003463 7.376228 5.477798 4.188285 4.474566 9.259397 9.524212 10.378457 10.497265 2.396578 1.394824 2.789734 1.394829 0.000000 3.658490 6.661842 8.452606 8.851515 2.386496 5.772958 4.649479 6.107067 6.938403 7.071559 9.414434 9.513000 8.208134 5.825516 8.440212 6.137137 4.655069 4.850696 10.631282 10.805269 11.796154 11.874701 2.396517 2.789623 1.394830 1.394840 2.415894 0.000000 6.290925 7.907950 9.895228 9.779040 1.426859 2.338813 2.424324 8.066497 8.470412 8.438389 10.545711 10.520028 9.579150 7.696511 9.520033 7.625504 6.800636 6.760526 11.675648 11.629116 12.678981 12.657541 4.943920 4.153306 4.750084 2.378241 2.783812 3.614232 0.000000 7.606816 8.908094 11.356126 10.870915 2.385655 1.365591 1.223623 9.525087 9.839853 9.698863 11.907795 11.791572 10.989867 9.099041 10.726548 8.790741 8.129200 7.958058 13.062815 12.850119 14.020551 13.922049 6.249676 5.585313 5.853666 3.595211 4.241732 4.589332 1.505908 0.000000 9.791790 10.387354 13.210569 12.207265 4.748849 1.431139 2.718523 11.602545 11.657936 11.371340 13.524118 13.277880 12.764667 11.083183 12.216591 10.470420 10.160826 9.831125 14.650277 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6.654903 4.355910 2.459858 2.934318 8.690108 9.007017 9.902257 10.043068 0.000000 2.468018 5.283661 7.087133 7.432378 3.765247 6.543713 6.480789 4.845882 5.438707 5.545722 7.914668 7.990702 6.740185 4.384067 6.931512 4.611075 3.143080 3.303529 9.174902 9.306900 10.330728 10.389443 1.408454 0.000000 2.430966 6.039806 7.404550 8.212360 3.681786 7.224151 6.320094 4.967151 5.937629 6.194330 8.462011 8.646192 7.192436 4.724007 7.641363 5.300585 3.518036 3.898910 9.682673 10.003291 10.900615 11.044687 1.411673 2.456903 0.000000 4.232644 6.871397 9.243280 9.314736 1.404048 4.789760 4.174399 6.848186 7.577259 7.585659 10.106076 10.117875 8.921555 6.475965 8.954145 6.466389 5.140046 5.136574 11.392515 11.415501 12.547663 12.557789 2.806862 2.445721 2.445415 0.000000 3.752429 6.160214 8.499254 8.497945 2.501488 5.139849 5.128153 6.225638 6.803993 6.790695 9.275679 9.270499 8.134187 5.778022 8.127386 5.719741 4.485179 4.453117 10.557461 10.550355 11.686228 11.682616 2.438634 1.413006 2.837930 1.418666 0.000000 3.720527 6.820647 8.759414 9.187606 2.377217 5.988059 4.928397 6.312946 7.204641 7.327501 9.742844 9.838465 8.507688 6.034227 8.738972 6.287596 4.750380 4.908803 10.997068 11.167406 12.189065 12.266246 2.432892 2.831096 1.406650 1.417628 2.461185 0.000000 6.509786 8.426699 11.374388 10.938303 1.454263 2.358070 2.493148 9.053509 9.630254 9.483614 12.095547 11.986961 10.992311 8.629512 10.745176 8.279273 7.291861 7.094000 13.403988 13.210657 14.496992 14.407241 5.104178 4.293979 4.883710 2.440335 2.882099 3.708694 0.000000 7.923899 9.737319 12.853112 12.299296 2.410663 1.397685 1.242562 10.499033 11.097690 10.918260 13.572362 13.435062 12.472399 10.091489 12.161574 9.674741 8.736653 8.505899 14.891011 14.643477 15.977856 15.862212 6.502215 5.792635 6.090261 3.725854 4.387345 4.778780 1.526715 0.000000 10.258112 11.697047 15.087431 14.235461 4.847902 1.484914 2.762846 12.787527 13.298123 13.036791 15.716104 15.505952 14.672534 12.352986 14.201132 11.770888 11.008178 10.695155 17.040069 16.654869 18.079856 17.898361 8.850437 8.001411 8.520709 6.124287 6.591673 7.219300 3.748433 2.440682 0.000000 2.743618 2.661475 6.178536 5.023764 5.539275 8.341881 8.107892 4.568627 3.940339 3.467414 6.285269 6.010163 5.412654 3.458962 4.724275 2.191397 2.154683 1.096497 7.677702 7.227615 8.653299 8.456017 2.630342 2.836560 3.427307 4.327553 3.736219 4.201593 6.189176 7.555836 9.729496 0.000000 7.412473 7.333110 2.449972 5.811359 12.935579 15.807204 15.697995 5.032492 4.146245 4.957926 2.161530 3.436793 2.682062 5.076788 4.711211 6.350749 6.455896 6.987099 1.094160 3.921793 2.190445 3.452007 8.777439 9.322284 9.743879 11.536917 10.728320 11.091205 13.603246 15.095036 17.278550 8.083060 0.000000 8.397562 5.075676 5.805396 2.438124 12.809843 15.208622 15.324839 7.332495 4.939767 4.150405 3.430712 2.157546 4.680612 6.361780 2.672901 5.130031 7.000706 6.496846 3.922075 1.094445 3.454290 2.192291 9.326774 9.551569 10.302112 11.577085 10.715956 11.388903 13.263609 14.659266 16.599123 7.310037 5.015545 0.000000 9.557385 8.322187 4.876443 6.136572 14.904702 17.630620 17.629083 7.394115 5.967054 6.278332 3.442948 3.930573 4.678695 7.173778 5.430872 7.683939 8.425254 8.645695 2.173443 3.440862 1.095444 2.184155 10.850420 11.297511 11.840618 13.530469 12.667897 13.150354 15.498368 16.986599 19.095510 9.704669 2.531966 4.362662 0.000000 9.957200 7.430732 6.136531 4.868856 14.850096 17.364577 17.463711 8.301917 6.262141 5.977163 3.924939 3.443381 5.409203 7.669767 4.684638 7.212134 8.640338 8.451706 3.439021 2.173745 2.183691 1.095523 11.077583 11.392867 12.075085 13.547550 12.662453 13.277240 15.349975 16.794125 18.790890 9.392220 4.360259 2.533588 2.513661 0.000000 3.692148 6.191169 1.766592 6.327481 9.269431 12.341229 12.028781 1.033426 2.631635 4.073268 3.917057 4.978871 2.477350 2.046953 5.094242 4.805806 3.333867 4.510757 4.564542 6.295731 5.967033 6.711231 5.100675 5.838144 5.981613 7.874362 7.225100 7.334010 10.061032 11.512870 13.787015 5.460769 4.191657 7.135417 6.642960 7.799713 0.000000 2.248910 6.149230 3.533721 7.009765 7.626564 10.781713 10.358427 1.018171 3.381459 4.579945 5.394817 6.201862 3.911832 2.067448 5.910435 4.782552 2.579687 3.965991 6.253982 7.599539 7.633842 8.223701 3.565417 4.423423 4.354126 6.255454 5.733737 5.671782 8.482795 9.894323 12.200551 4.655738 5.982018 8.297195 8.383425 9.319132 1.818737 0.000000 4.833973 0.992475 6.860306 3.604781 7.196200 9.506941 9.480982 6.010392 4.437914 3.268483 6.135593 5.371202 5.773511 4.676429 3.879768 1.971275 3.828804 2.443468 7.542277 6.276648 8.201899 7.647417 4.866114 4.852058 5.583182 6.185395 5.552014 6.202940 7.631052 8.889086 10.821307 2.240228 8.217334 6.041979 9.296496 8.418742 6.692869 6.389075 0.000000 2.705734 5.013384 6.641599 6.953302 4.672728 7.069017 7.298691 4.615255 5.018199 5.117591 7.373969 7.442758 6.260975 4.096820 6.436069 4.306041 3.037951 3.183815 8.610374 8.728882 9.733301 9.785731 2.174118 1.094700 3.445133 3.441967 2.181045 3.925611 4.964354 6.490304 8.550825 2.946956 8.778617 8.983932 10.690186 10.775015 5.530172 4.339101 4.711715 0.000000 2.636013 6.331533 7.217331 8.347037 4.558582 8.161065 7.051974 4.828753 5.921236 6.282631 8.366783 8.627318 7.082723 4.705884 7.712711 5.519398 3.681111 4.195283 9.530427 9.984032 10.763256 10.967474 2.171022 3.440400 1.093697 3.444374 3.931442 2.182198 5.852840 6.960549 9.401192 3.888954 9.542364 10.332010 11.670561 12.002834 5.786098 4.206590 5.960206 4.336934 0.000000 4.629152 6.537991 9.107960 8.842896 2.801055 4.577387 5.054053 6.948246 7.392522 7.296209 9.778444 9.711088 8.704510 6.463307 8.551107 6.220141 5.223146 5.082373 11.056382 10.939485 12.138517 12.084818 3.423668 2.165704 3.931551 2.198404 1.093790 3.460940 2.592281 4.103212 6.061072 4.367297 11.260473 11.056251 13.121821 13.034240 7.910766 6.507601 5.912779 2.495601 5.024928 0.000000 4.612749 7.627352 9.572866 10.013162 2.549995 6.089957 4.631943 7.123249 8.069453 8.192210 10.587191 10.686112 9.351153 6.898982 9.587129 7.147450 5.651852 5.800128 11.827764 12.005814 13.020853 13.102106 3.435681 3.924304 2.185904 2.165791 3.440873 1.093533 4.001162 4.763849 7.167075 5.076106 11.905563 12.217334 13.974414 14.108666 8.124702 6.447391 6.976290 5.018840 2.540856 4.352954 0.000000 6.497113 8.750022 11.235857 11.154981 2.128151 2.592934 3.187305 8.907888 9.636750 9.599914 12.075814 12.051792 10.934816 8.591571 10.883589 8.488146 7.339922 7.283839 13.337194 13.296016 14.459914 14.440482 5.157998 4.216064 5.115616 2.765115 2.866652 4.078941 1.108923 2.157086 4.004551 6.484656 13.479732 13.407472 15.430931 15.399151 9.883626 8.300814 8.030711 4.751717 6.121192 2.380206 4.499455 0.000000 6.513168 7.776223 11.217314 10.295729 2.128362 2.595404 3.183549 9.032806 9.328033 9.032303 11.728552 11.504719 10.722365 8.458193 10.207839 7.776049 7.096779 6.709796 13.067610 12.667573 14.090596 13.905579 5.146164 4.200580 5.111232 2.758452 2.848644 4.079819 1.109025 2.156316 4.004783 5.760299 13.348226 12.645866 15.114943 14.808994 10.033373 8.572651 6.947900 4.739759 6.121146 2.361404 4.508154 1.796449 0.000000 10.864197 12.102699 15.567087 14.584424 5.662451 2.059685 3.824793 13.333617 13.769521 13.472639 16.131711 15.889573 15.129616 12.873927 14.587979 12.220612 11.553097 11.204791 17.447925 17.002270 18.455157 18.244740 9.483237 8.518454 9.283545 6.848928 7.132517 8.037105 4.413716 3.317930 1.098405 10.258193 17.706604 16.920360 19.467735 19.113899 14.315333 12.780096 11.241852 8.953217 10.214183 6.463684 8.081488 4.516249 4.510315 0.000000 10.534955 12.374360 15.426311 14.917006 5.060567 2.132337 2.765715 13.047432 13.744885 13.583685 16.203139 16.075421 15.092998 12.717466 14.808073 12.350999 11.397474 11.200978 17.503203 17.269665 18.594003 18.483679 9.130637 8.362694 8.708006 6.377853 6.959542 7.376003 4.119812 2.740453 1.102708 10.263441 17.681104 17.269053 19.591813 19.406620 14.042416 12.391424 11.516559 8.966351 9.536560 6.511779 7.228039 4.257807 4.624605 1.816096 0.000000 10.534897 11.699650 15.405739 14.280840 5.045798 2.132844 2.737101 13.124560 13.523105 13.182075 15.940090 15.664046 14.933074 12.619647 14.313126 11.865843 11.233692 10.828219 17.292979 16.785894 18.303203 18.064266 9.113422 8.347663 8.691199 6.362421 6.944637 7.360793 4.110390 2.725124 1.102667 9.812990 17.575037 16.680350 19.338963 18.937576 14.140163 12.565992 10.782563 8.955636 9.520662 6.501183 7.214574 4.616484 4.255249 1.816620 1.798972 0.000000 0.4397283 0.0428464 0.0402621 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= 312 313 313 313 313 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 24310 NPrTT= 126955 LenC2= 16724 LenP2D= 51285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.26D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1465.60658746958 -1465.65844323622 -0.051855766649 -1465.16731523380 0.491128002426 -1465.84674888034 -0.679433646545 -1465.89810150051 -0.051352620166 -1465.95911508792 -0.061013587406 -1466.08683786916 -0.127722781240 -1466.10188725924 -0.015049390083 -1466.10466509783 -0.002777838589 -1466.10510991289 -0.000444815067 -1466.10512946694 -0.000019554047 -1466.10512579995 0.000003666995 -1466.10457046371 0.000555336232 -1466.10459267795 -0.000022214239 -1466.10458706299 0.000005614967 -1466.10459311740 -0.000006054409 -1466.10459335480 -0.000000237407 -1466.10459336022 -0.000000005413 -1466.10459336176 -0.000000001547 -1466.10459336194 -0.000000000177 -1466.10459336197 -0.000000000034 -1466.10459336 21 1.461601696473e+03 -9.010770095434e+03 3.291165544976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14144557e+00 -5.95250950e-01 7.17224015e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006854057 0.041269962 0.000114615 -0.015963312 -0.023084849 -0.009019488 -0.004038571 0.062744647 0.057026801 0.000141940 -0.053895525 -0.046456183 0.032246241 0.006409451 -0.011249083 -0.018453531 -0.007412254 0.013168854 0.026851942 0.008261244 -0.019003059 0.011037819 -0.014731022 -0.017673843 -0.014229298 0.004217562 0.011716996 -0.012228698 -0.021470953 -0.009561759 0.003289124 0.004681846 0.001527921 0.001723153 -0.001604634 -0.002470144 0.005167783 -0.046763755 -0.043428600 -0.004252678 0.052760719 0.044163901 0.001000916 0.033125925 0.027685585 0.007075291 0.005309158 -0.000134392 -0.000176749 -0.029436958 -0.023830957 0.002850684 0.011353022 0.005740000 -0.007819902 0.004578942 0.009458378 -0.006214108 -0.009697393 -0.003974424 -0.005946009 0.005839261 0.009275991 -0.005088787 -0.010000119 -0.005089088 -0.000369763 -0.003456416 0.000141795 0.003538938 -0.011492830 0.015205157 0.008860912 0.009533774 -0.009408230 -0.012190404 -0.002394354 0.003228684 -0.014437984 -0.003992639 0.009104934 0.010576835 0.009047975 -0.007958674 0.000632034 -0.004376855 0.005241933 -0.014770321 0.011803340 0.006802583 0.018872747 -0.016433361 -0.002429924 0.006278117 0.001443444 -0.002263913 0.004919963 0.005706920 0.001412899 0.005782910 -0.001440596 -0.005321577 -0.004832908 0.000778379 0.004017928 -0.004507110 -0.004397587 -0.000653090 -0.011858338 -0.005636411 0.003132016 0.006484773 0.001878102 -0.004534177 0.014192557 -0.000167196 -0.010152067 -0.006933576 -0.000226040 0.000745802 -0.002806168 0.003405594 -0.003699615 0.002835345 -0.003465153 0.003549268 0.005535023 -0.000333238 -0.001267460 -0.003615644 -0.006238068 0.008520309 -0.008254703 -0.003673723 0.002576192 -0.004374399 -0.002962673 0.003654342 0.006384254 0.003427055 -0.001418356 0.003937718 0.001208278 -0.006214782 0.062744647 0.015892337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.14861586266 -1466.14894412365 -0.000328260990 -1466.14894625643 -0.000002132780 -1466.14893698658 0.000009269851 -1466.14872067337 0.000216313209 -1466.14873302169 -0.000012348322 -1466.14871004174 0.000022979947 -1466.14873420907 -0.000024167330 -1466.14873559826 -0.000001389190 -1466.14873559998 -0.000000001722 -1466.14873560041 -0.000000000427 -1466.14873560044 -0.000000000031 -1466.14873560046 -0.000000000016 -1466.14873560 13 1.459341214432e+03 -8.831170497208e+03 3.202805873582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377782 IEndB= 377782 NGot= 939524096 MDV= 939281635 LenX= 939281635 LenY= 939162858 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -18.830568 -18.828381 -18.819062 -18.802412 -18.784162 -18.749346 -18.734123 -14.012729 -10.052579 -9.994167 -9.994075 -9.992240 -9.988027 -9.987746 -9.984880 -9.977699 -9.973592 -9.967529 -9.939185 -9.938091 -9.935740 -9.933108 -9.931186 -9.929420 -9.926950 -9.920863 -9.919040 -9.915001 -9.914700 -9.909961 -9.908009 -1.031719 -1.011021 -0.999020 -0.985065 -0.954174 -0.939840 -0.928197 -0.856893 -0.806571 -0.792556 -0.781261 -0.738204 -0.728294 -0.710578 -0.700574 -0.686664 -0.685769 -0.677402 -0.654132 -0.621819 -0.601384 -0.591339 -0.588548 -0.560398 -0.551585 -0.530625 -0.528490 -0.517936 -0.515024 -0.509250 -0.496056 -0.478037 -0.472874 -0.469775 -0.466886 -0.450642 -0.441758 -0.428996 -0.428141 -0.426769 -0.423637 -0.415080 -0.408879 -0.407942 -0.401956 -0.397587 -0.390126 -0.387448 -0.380719 -0.376643 -0.371600 -0.370444 -0.359616 -0.358133 -0.357910 -0.350026 -0.344666 -0.341289 -0.330624 -0.327508 -0.317967 -0.316225 -0.314999 -0.310426 -0.301124 -0.300720 -0.291955 -0.277729 -0.258329 -0.255583 -0.249943 -0.235647 -0.231881 -0.229374 -0.214496 -0.209507 -0.185367 -0.178540 -0.120840 -0.075943 -0.070424 -0.062942 -0.055509 -0.046533 -0.028086 0.008851 0.013852 0.019872 0.024212 0.035999 0.043653 0.065814 0.074543 0.080228 0.083981 0.089760 0.096424 0.108354 0.110221 0.115628 0.123810 0.128485 0.129875 0.133070 0.140583 0.147123 0.150666 0.151809 0.155596 0.159514 0.163133 0.164754 0.170611 0.174723 0.177245 0.186048 0.192495 0.202233 0.206975 0.209723 0.209790 0.211996 0.213472 0.222364 0.226221 0.231674 0.240806 0.245962 0.249292 0.253143 0.258354 0.265803 0.271427 0.274357 0.278530 0.280806 0.282776 0.286110 0.290372 0.294058 0.296543 0.299064 0.304861 0.307786 0.312712 0.316616 0.326012 0.329881 0.333855 0.335355 0.340890 0.344686 0.349851 0.352546 0.358133 0.361029 0.363037 0.366743 0.372054 0.374530 0.376026 0.380160 0.381332 0.385368 0.386252 0.391275 0.395400 0.396875 0.402280 0.403490 0.409862 0.412002 0.421509 0.426368 0.434094 0.435472 0.457235 0.459113 0.460728 0.465446 0.475774 0.479390 0.485679 0.493366 0.497758 0.501967 0.506778 0.514771 0.522871 0.529263 0.548388 0.561902 0.568997 0.571939 0.576911 0.582797 0.598289 0.608683 0.612307 0.618648 0.621899 0.625943 0.632208 0.643719 0.646324 0.647950 0.653689 0.676044 0.685825 0.690393 0.699324 0.710801 0.721330 0.735070 0.745167 0.767626 0.769622 0.770813 0.776777 0.803927 0.810156 0.824940 0.833577 0.843942 0.845698 0.848845 0.855326 0.868202 0.871584 0.877024 0.883551 0.891023 0.910135 0.915156 0.921977 0.933109 0.940363 0.961586 0.973971 0.978465 0.986902 0.998901 1.007076 1.022254 1.023893 1.027017 1.040592 1.050912 1.060272 1.064459 1.068869 1.087533 1.095043 1.103638 1.125660 1.143044 1.147505 1.149756 1.164827 1.179470 1.189618 1.214998 1.227146 1.240112 1.247941 1.263088 1.275200 1.312225 1.315398 1.334346 1.343561 1.375271 1.453535 1.482966 1.508142 1.622084 1.669691 1.677724 1.727732 1.752068 1.774137 1.829549 22.221787 22.270807 22.380819 22.438264 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201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.331357 -0.363181 -0.304973 -0.180861 -0.240701 -0.272032 -0.193616 -0.648176 0.236437 0.215813 0.270737 0.254329 -0.126196 0.055721 -0.218808 0.125273 0.198518 -0.566205 -0.381344 -0.383965 -0.232570 -0.229287 0.332918 -0.366650 -0.352963 0.343853 -0.314827 -0.342908 -0.371009 0.216335 -0.494355 0.258642 0.289293 0.291476 0.234948 0.235076 0.387740 0.335479 0.355549 0.269176 0.264537 0.253843 0.266935 0.247115 0.244196 0.238632 0.246585 0.246827 0.00000 2.48801986e+00 -4.52008832e-01 9.06739226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3239 -1.1489 2.3047 6.8281 -147.4953 -176.0662 -180.8515 -28.2293 7.4399 -4.9192 20.6423 -7.9285 -12.7138 -28.2293 7.4399 -4.9192 123.3090 63.1646 -27.7229 106.9071 -233.1024 133.4863 35.1194 20.0781 -4.5625 12.7628 -22748.3373 -2240.2754 -954.9725 -1533.2333 955.5366 412.2987 -329.3115 20.8604 -317.2254 -4859.2210 -5246.9097 -524.6670 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402.24859999999967 AuxInfo=1/0/N:31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:48OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000104132 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C23H17NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.24859999999967 0 1 AuxInfo=1/0/N:31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:48OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12406.inp" -scrdir="/scratch/" chk=000104132-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 000104132 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000045 0.062641 0.024943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.652296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2702.8746828983 344 812 344 109 109 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.24859999999967 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8.891273 11.608745 11.531745 3.787656 1.452061 0.000000 6.211997 5.218973 2.399378 3.691602 11.474718 14.258216 14.193819 4.377254 2.544023 2.933673 0.000000 6.556643 4.392840 3.689077 2.397551 11.433426 14.071291 14.076483 5.216665 2.918011 2.553933 1.420994 0.000000 4.879600 4.988234 1.295022 4.241309 10.312712 13.210508 13.064563 2.893866 1.472759 2.545448 1.484361 2.525160 0.000000 2.383748 4.259268 2.844311 4.944712 7.875433 10.903798 10.638791 1.370900 1.437269 2.512768 3.847528 4.354746 2.496751 0.000000 5.751994 2.896270 4.262075 1.274790 10.220572 12.788709 12.799888 5.027872 2.554234 1.488990 2.551888 1.500682 2.967357 3.874218 0.000000 3.766643 1.396829 4.889536 2.928916 7.708541 10.368133 10.277377 4.232447 2.466799 1.421112 4.354392 3.871169 3.825847 2.862841 2.534715 0.000000 1.408759 3.703247 4.281867 5.157163 6.525862 9.572293 9.273614 2.414886 2.466146 2.858124 5.010169 5.212564 3.806533 1.439411 4.347067 2.442287 0.000000 2.480132 2.429026 5.106380 4.353208 6.429868 9.280451 9.074009 3.696657 2.843880 2.477444 5.214093 5.030482 4.316279 2.469763 3.845631 1.425864 1.390151 0.000000 7.386312 6.612612 2.814563 4.856210 12.775046 15.574236 15.513306 5.252058 3.838286 4.352818 1.419179 2.458751 2.506751 5.003206 3.846531 5.773402 6.278178 6.596815 0.000000 7.958637 5.285103 4.851833 2.809256 12.703443 15.234420 15.301523 6.604541 4.335637 3.847049 2.452650 1.417633 3.818427 5.772350 2.511756 5.042832 6.599223 6.308018 2.828021 0.000000 8.644852 7.226901 4.221277 5.066095 13.911494 16.620804 16.620751 6.624681 4.993572 5.209313 2.449570 2.835134 3.800878 6.267276 4.335496 6.606910 7.459708 7.605820 1.406988 2.449721 0.000000 8.895864 6.655195 5.065275 4.216871 13.878180 16.461538 16.521544 7.206426 5.193443 5.004930 2.829417 2.451026 4.313697 6.590489 3.811884 6.299024 7.597156 7.481363 2.447861 1.407791 1.420015 0.000000 1.428651 5.212720 6.456821 7.273316 4.207183 7.448348 6.972874 4.068578 4.914800 5.190980 7.454906 7.640506 6.192910 3.710839 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10.695156 17.040070 16.654869 18.079857 17.898361 8.850437 8.001412 8.520709 6.124287 6.591673 7.219301 3.748434 2.440682 0.000000 2.743619 2.661475 6.178536 5.023764 5.539275 8.341881 8.107892 4.568627 3.940338 3.467414 6.285269 6.010163 5.412654 3.458962 4.724275 2.191397 2.154682 1.096497 7.677702 7.227615 8.653300 8.456017 2.630342 2.836560 3.427308 4.327554 3.736219 4.201594 6.189176 7.555837 9.729497 0.000000 7.412473 7.333109 2.449972 5.811359 12.935578 15.807203 15.697994 5.032491 4.146245 4.957925 2.161530 3.436793 2.682062 5.076787 4.711211 6.350749 6.455896 6.987098 1.094160 3.921794 2.190445 3.452008 8.777438 9.322284 9.743879 11.536917 10.728320 11.091205 13.603245 15.095036 17.278550 8.083060 0.000000 8.397562 5.075675 5.805397 2.438123 12.809842 15.208621 15.324839 7.332494 4.939768 4.150405 3.430712 2.157546 4.680612 6.361780 2.672900 5.130031 7.000705 6.496846 3.922075 1.094446 3.454292 2.192292 9.326774 9.551569 10.302112 11.577085 10.715956 11.388903 13.263608 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3.925611 4.964353 6.490304 8.550826 2.946956 8.778616 8.983932 10.690186 10.775016 5.530173 4.339101 4.711714 0.000000 2.636014 6.331534 7.217332 8.347038 4.558582 8.161064 7.051974 4.828753 5.921236 6.282631 8.366784 8.627318 7.082723 4.705885 7.712712 5.519399 3.681111 4.195284 9.530428 9.984032 10.763257 10.967474 2.171022 3.440400 1.093697 3.444374 3.931442 2.182198 5.852840 6.960550 9.401192 3.888955 9.542364 10.332010 11.670562 12.002835 5.786098 4.206591 5.960206 4.336934 0.000000 4.629152 6.537991 9.107960 8.842896 2.801054 4.577387 5.054053 6.948247 7.392522 7.296209 9.778444 9.711088 8.704510 6.463307 8.551108 6.220141 5.223145 5.082373 11.056382 10.939486 12.138518 12.084817 3.423668 2.165705 3.931550 2.198404 1.093790 3.460940 2.592280 4.103213 6.061072 4.367297 11.260473 11.056251 13.121821 13.034240 7.910766 6.507602 5.912779 2.495601 5.024928 0.000000 4.612749 7.627353 9.572866 10.013162 2.549995 6.089956 4.631943 7.123249 8.069453 8.192211 10.587191 10.686112 9.351153 6.898983 9.587130 7.147451 5.651851 5.800128 11.827764 12.005814 13.020853 13.102105 3.435681 3.924305 2.185904 2.165792 3.440873 1.093533 4.001162 4.763849 7.167076 5.076106 11.905563 12.217334 13.974414 14.108667 8.124702 6.447391 6.976290 5.018840 2.540856 4.352954 0.000000 6.497113 8.750022 11.235857 11.154981 2.128151 2.592933 3.187305 8.907888 9.636750 9.599914 12.075814 12.051792 10.934816 8.591571 10.883589 8.488146 7.339921 7.283839 13.337194 13.296016 14.459914 14.440481 5.157998 4.216064 5.115616 2.765115 2.866652 4.078941 1.108923 2.157086 4.004551 6.484656 13.479732 13.407471 15.430931 15.399152 9.883626 8.300814 8.030711 4.751717 6.121192 2.380206 4.499455 0.000000 6.513168 7.776223 11.217314 10.295730 2.128362 2.595404 3.183548 9.032806 9.328033 9.032304 11.728553 11.504720 10.722365 8.458193 10.207840 7.776050 7.096779 6.709797 13.067610 12.667574 14.090596 13.905579 5.146164 4.200580 5.111232 2.758452 2.848644 4.079819 1.109024 2.156316 4.004783 5.760299 13.348226 12.645866 15.114944 14.808995 10.033373 8.572651 6.947901 4.739759 6.121147 2.361405 4.508154 1.796449 0.000000 10.864196 12.102699 15.567086 14.584424 5.662450 2.059685 3.824792 13.333616 13.769520 13.472639 16.131711 15.889572 15.129615 12.873927 14.587979 12.220611 11.553096 11.204791 17.447925 17.002269 18.455157 18.244739 9.483236 8.518453 9.283544 6.848927 7.132516 8.037104 4.413716 3.317929 1.098404 10.258193 17.706603 16.920359 19.467735 19.113899 14.315332 12.780096 11.241852 8.953216 10.214182 6.463683 8.081487 4.516249 4.510315 0.000000 10.534955 12.374360 15.426311 14.917006 5.060567 2.132337 2.765715 13.047432 13.744885 13.583685 16.203139 16.075421 15.092998 12.717466 14.808073 12.350999 11.397473 11.200978 17.503203 17.269665 18.594003 18.483678 9.130637 8.362694 8.708005 6.377852 6.959542 7.376003 4.119812 2.740452 1.102707 10.263441 17.681103 17.269053 19.591813 19.406621 14.042416 12.391423 11.516559 8.966351 9.536559 6.511779 7.228039 4.257807 4.624604 1.816096 0.000000 10.534897 11.699651 15.405739 14.280841 5.045798 2.132845 2.737100 13.124560 13.523104 13.182075 15.940090 15.664046 14.933074 12.619647 14.313127 11.865843 11.233691 10.828220 17.292979 16.785894 18.303203 18.064266 9.113422 8.347663 8.691199 6.362420 6.944637 7.360793 4.110390 2.725123 1.102667 9.812990 17.575037 16.680349 19.338963 18.937577 14.140163 12.565991 10.782563 8.955635 9.520662 6.501183 7.214573 4.616484 4.255249 1.816619 1.798971 0.000000 C23H17NO7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.24859999999967 AuxInfo=1/0/N:31,22,21,20,19,27,28,24,25,18,29,26,23,12,11,16,17,30,10,9,14,15,13,8,2,7,4,3,6,5,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:48OOO1O1OOO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s3s9s11;s8s9;s4s10s12;s2s10;s1s14;s16s17;s11;s12;s19;s20s21;s1;s23;s23;s5;s24s26;s25s26;s5;s6s7s29;s6;s18;s19;s20;s21;s22;s8;s8;s2;s24;s25;s27;s28;s29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4397283 0.0428464 0.0402621 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= 24310 NPrTT= 126955 LenC2= 16724 LenP2D= 51285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 1.26D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 310 310 310 310 310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1465.65222035073 -1465.67284483049 -0.020624479764 -1465.32802309087 0.344821739621 -1464.28521919369 1.042803897183 -1464.28511960398 0.000099589710 -1463.01293045494 1.272189149039 -1463.35386416127 -0.340933706331 -1454.82238753608 8.531476625183 -1465.14428702199 -10.321899485907 -1463.28596503640 1.858321985595 -1465.83617015870 -2.550205122307 -1466.05852439261 -0.222354233905 -1466.10927946985 -0.050755077241 -1466.14008900456 -0.030809534709 -1466.14779632261 -0.007707318047 -1466.14852025611 -0.000723933506 -1466.14868909091 -0.000168834798 -1466.14871840810 -0.000029317187 -1466.14872104662 -0.000002638524 -1466.14872200621 -0.000000959588 -1466.14872214899 -0.000000142777 -1466.14872219192 -0.000000042932 -1466.14872219441 -0.000000002494 -1466.14872219469 -0.000000000274 -1466.14872219513 -0.000000000440 -1466.14872219510 0.000000000029 -1466.14872220 26 1.459341456940e+03 -8.831171580994e+03 3.202806718961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378346 IEndB= 378346 NGot= 939524096 MDV= 939281071 LenX= 939281071 LenY= 939162294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 560000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.56D-14 1.00D-09 XBig12= 2.07D+03 3.65D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.56D-14 1.00D-09 XBig12= 5.06D+02 3.02D+00. 144 vectors produced by pass 2 Test12= 2.56D-14 1.00D-09 XBig12= 1.69D+00 1.22D-01. 144 vectors produced by pass 3 Test12= 2.56D-14 1.00D-09 XBig12= 1.50D-03 3.09D-03. 124 vectors produced by pass 4 Test12= 2.56D-14 1.00D-09 XBig12= 3.18D-07 5.01D-05. 29 vectors produced by pass 5 Test12= 2.56D-14 1.00D-09 XBig12= 3.06D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 2.56D-14 1.00D-09 XBig12= 7.89D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 732 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 327.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 545.805 -16.876 271.701 28.034 1.332 164.069 957.400 -71.875 700.566 84.410 17.928 322.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8674.400S 2017-07-29T01:31:01.000+02:00 -18.83056 -18.82838 -18.81906 -18.80241 -18.78416 -18.74935 -18.73412 -14.01274 -10.05258 -9.99415 -9.99408 -9.99223 -9.98802 -9.98773 -9.98487 -9.97769 -9.97358 -9.96753 -9.93918 -9.93809 -9.93573 -9.93309 -9.93118 -9.92941 -9.92694 -9.92085 -9.91903 -9.91499 -9.91469 -9.90995 -9.90800 -1.03172 -1.01101 -0.99902 -0.98506 -0.95417 -0.93984 -0.92819 -0.85690 -0.80657 -0.79255 -0.78126 -0.73820 -0.72829 -0.71057 -0.70057 -0.68666 -0.68576 -0.67740 -0.65413 -0.62181 -0.60138 -0.59133 -0.58854 -0.56039 -0.55158 -0.53062 -0.52849 -0.51794 -0.51502 -0.50925 -0.49605 -0.47803 -0.47287 -0.46977 -0.46688 -0.45064 -0.44175 -0.42899 -0.42814 -0.42677 -0.42363 -0.41507 -0.40887 -0.40794 -0.40195 -0.39758 -0.39012 -0.38744 -0.38071 -0.37664 -0.37159 -0.37044 -0.35961 -0.35813 -0.35791 -0.35002 -0.34466 -0.34128 -0.33062 -0.32751 -0.31796 -0.31622 -0.31499 -0.31042 -0.30112 -0.30072 -0.29195 -0.27773 -0.25833 -0.25558 -0.24994 -0.23564 -0.23188 -0.22936 -0.21449 -0.20951 -0.18536 -0.17853 -0.12083 -0.07593 -0.07042 -0.06294 -0.05550 -0.04652 -0.02808 0.00885 0.01386 0.01988 0.02422 0.03600 0.04366 0.06582 0.07455 0.08023 0.08400 0.08977 0.09643 0.10837 0.11022 0.11563 0.12381 0.12848 0.12989 0.13308 0.14059 0.14712 0.15069 0.15182 0.15560 0.15953 0.16313 0.16476 0.17063 0.17474 0.17728 0.18605 0.19251 0.20225 0.20702 0.20975 0.20980 0.21201 0.21351 0.22239 0.22623 0.23170 0.24086 0.24602 0.24932 0.25320 0.25842 0.26581 0.27149 0.27440 0.27854 0.28082 0.28279 0.28614 0.29040 0.29409 0.29656 0.29909 0.30487 0.30788 0.31274 0.31663 0.32607 0.32990 0.33389 0.33536 0.34093 0.34470 0.34985 0.35255 0.35815 0.36103 0.36306 0.36678 0.37205 0.37454 0.37606 0.38016 0.38132 0.38540 0.38625 0.39129 0.39542 0.39686 0.40229 0.40352 0.40986 0.41206 0.42151 0.42639 0.43410 0.43552 0.45725 0.45906 0.46077 0.46544 0.47583 0.47937 0.48569 0.49338 0.49776 0.50198 0.50679 0.51477 0.52288 0.52928 0.54842 0.56188 0.56897 0.57195 0.57691 0.58281 0.59830 0.60872 0.61231 0.61866 0.62191 0.62591 0.63219 0.64372 0.64632 0.64791 0.65369 0.67600 0.68581 0.69042 0.69934 0.71082 0.72133 0.73508 0.74520 0.76766 0.76965 0.77085 0.77677 0.80391 0.81017 0.82495 0.83357 0.84395 0.84570 0.84885 0.85532 0.86819 0.87156 0.87703 0.88358 0.89102 0.91016 0.91517 0.92197 0.93309 0.94039 0.96159 0.97402 0.97851 0.98692 0.99891 1.00718 1.02228 1.02390 1.02703 1.04068 1.05097 1.06029 1.06454 1.06894 1.08760 1.09508 1.10368 1.12584 1.14304 1.14761 1.14980 1.16486 1.17949 1.18962 1.21506 1.22723 1.24012 1.24800 1.26312 1.27526 1.31226 1.31545 1.33438 1.34357 1.37529 1.45356 1.48295 1.50810 1.62209 1.66967 1.67772 1.72773 1.75206 1.77416 1.82957 22.22180 22.27081 22.38082 22.43828 22.48292 22.48871 22.51197 22.54757 22.55888 22.56371 22.57946 22.59183 22.59653 22.62650 22.65873 22.67484 22.71013 22.71360 22.73190 22.73649 22.74664 22.78966 22.79523 31.50282 41.47655 41.50606 41.50932 41.53689 41.55235 41.56607 41.58593 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.331384 -0.363177 -0.304984 -0.180899 -0.240733 -0.272058 -0.193636 -0.648100 0.236412 0.215874 0.270874 0.254416 -0.126245 0.055582 -0.218663 0.125416 0.198247 -0.566165 -0.381425 -0.384052 -0.232621 -0.229298 0.333016 -0.366689 -0.353053 0.343986 -0.314856 -0.342899 -0.371084 0.216397 -0.494309 0.258627 0.289309 0.291508 0.234949 0.235062 0.387769 0.335490 0.355546 0.269211 0.264560 0.253818 0.266938 0.247123 0.244205 0.238622 0.246564 0.246807 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 27 28 29 30 31 O O O O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.331384 -0.007631 -0.304984 -0.180899 -0.240733 -0.272058 -0.193636 0.075160 0.236412 0.215874 0.270874 0.254416 -0.126245 0.055582 -0.218663 0.125416 0.198247 -0.307538 -0.092116 -0.092545 0.002328 0.005765 0.333016 -0.097478 -0.088493 0.343986 -0.061038 -0.075961 0.120244 0.216397 0.237684 0.00000 2.50364989e+00 -4.27327409e-02 -9.73392475e-01 5.45805428e+02 -1.68756946e+01 2.71700520e+02 2.80344228e+01 1.33198234e+00 1.64069459e+02 -4.7134 -2.9085 -0.0003 0.0012 0.0013 3.0989 7.1260 13.3912 16.3657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.3007 13.2725 16.3451 23.9083 38.0703 47.4012 56.5956 76.7682 89.2736 108.5419 112.1775 127.8036 137.9804 149.5461 160.6190 172.7511 195.3662 210.1732 215.7347 263.4692 264.9503 296.8578 301.0103 322.4904 337.1089 363.5568 367.4126 372.9039 394.6767 414.7308 418.7888 422.1365 428.2763 443.8810 448.8722 481.6731 482.7826 499.4495 506.0290 507.6019 554.9855 563.3587 566.3022 594.4875 626.5246 633.4566 637.7356 652.0339 675.3758 679.1248 710.2879 723.9652 732.5452 743.3771 763.3791 804.2952 808.9093 811.1405 821.9104 833.2411 837.0482 842.5559 864.7237 869.2147 879.6288 925.2464 936.0568 941.0045 946.1582 961.9451 992.5131 996.9154 1000.1015 1004.4373 1013.3571 1030.5481 1031.8682 1080.7028 1094.0466 1107.4789 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