Gaussian 09 GINC-KIMIK2133 CBGUSER 000056742 EM64L-G09RevD.01 24-May-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 288.2154999999998 0 1 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26738.inp" -scrdir="/scratch/" chk=000056742.chk nprocshared=8 mem=31GB #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 000056742 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 10 6 7 8 5 9 10 6 24 25 11 26 27 12 28 29 14 15 13 30 31 32 33 34 35 18 19 16 36 17 37 20 38 20 39 21 40 22 41 42 23 43 23 44 45 1.2338 1.2304 1.3993 1.4576 1.4609 1.4348 1.4682 1.4303 1.5186 1.0895 1.095 1.5194 1.0962 1.0917 1.5192 1.0951 1.0957 1.36 1.3599 1.4755 1.0932 1.0951 1.0945 1.0952 1.0947 1.0944 1.3845 1.3843 1.3948 1.0816 1.3949 1.0816 1.3948 1.0863 1.3949 1.0863 1.3949 1.0863 1.3949 1.0861 1.0862 1.3947 1.086 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 4 4 4 6 6 24 1 1 3 3 3 3 11 11 26 3 3 3 12 12 28 4 4 14 2 2 4 7 7 7 30 30 31 8 8 8 33 33 34 10 10 18 9 9 16 9 9 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 7 8 8 9 10 10 6 24 25 24 25 25 3 5 5 11 26 27 26 27 27 12 28 29 28 29 29 14 15 15 4 13 13 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 16 36 36 17 37 37 20 38 38 20 39 39 21 40 40 22 41 41 17 42 42 23 43 43 23 44 44 22 45 45 122.38 122.3827 115.2373 118.7675 122.4687 118.7638 110.0017 110.5495 108.8322 109.8692 110.7003 106.8383 123.406 120.7724 115.8215 111.1848 108.9554 111.361 109.7561 109.5675 105.8699 111.1805 109.808 108.464 111.013 108.7735 107.4887 117.3311 117.351 125.3179 127.8403 115.1527 117.0023 112.2762 111.0011 110.1675 107.2881 108.0881 107.8516 111.0612 111.2737 110.3273 107.6828 108.2109 108.1638 119.2277 119.25 121.5223 117.3406 125.5915 116.8375 117.3363 125.3567 117.3067 120.0036 120.0527 119.9321 120.0014 120.0445 119.9541 119.2408 121.1557 119.6034 119.2334 121.2558 119.5098 120.0002 120.0061 119.9931 119.999 120.002 119.9989 120.003 119.9981 119.999 120.0015 120.0001 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 15 15 4 4 14 14 2 2 4 4 10 10 19 19 10 10 18 18 9 9 36 36 9 9 37 37 14 14 38 38 15 15 39 39 13 13 40 40 13 13 41 41 18 18 43 43 19 19 44 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 1 5 1 5 11 26 27 11 26 27 12 28 29 12 28 29 6 24 25 6 24 25 14 15 14 15 2 13 2 13 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 19 18 19 21 40 21 40 22 41 22 41 20 38 20 38 20 39 20 39 17 42 17 42 16 42 16 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 45 -179.995 -0.0927 -0.0054 179.8969 89.9951 -148.9128 -32.5029 -89.9952 31.0969 147.5068 90.0087 -146.7405 -29.5459 -90.001 33.2498 150.4443 -89.9977 148.4873 31.4414 90.0011 -31.5139 -148.5599 -150.0023 29.9707 29.9989 -150.0281 -179.9906 0.8403 0.0082 -179.1609 -0.0042 -179.9092 121.916 -57.989 -120.3205 59.7745 -58.4531 61.6299 -178.9765 -179.0744 -58.9914 60.4022 65.0751 -174.842 -55.4483 -58.7628 61.1862 -178.7486 178.6794 -61.3716 58.6936 60.6073 -179.4437 -59.3785 179.9814 5.693 0.0108 -174.2776 -179.9725 0.1894 -0.0019 -179.84 -89.2689 90.7007 90.0062 -90.0242 179.9851 -0.0546 0.0162 179.9765 -179.9766 -0.3466 -0.0078 179.6222 -0.0115 -178.7732 174.7847 -3.9769 -0.0062 179.9657 179.8452 -0.1829 0.004 -179.7106 178.7672 -0.9474 0.0051 179.7197 -179.9669 -0.2522 -0.0177 179.9639 -179.9786 0.003 0.0007 179.955 -179.6358 0.3184 0.011 179.9844 -179.9706 0.0028 -0.0024 -179.9759 -179.9567 0.0699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14794 LenP2D= 46502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00295 0.00407 0.00494 0.00571 0.00884 0.00914 0.00954 0.01542 0.01708 0.01769 0.02005 0.02089 0.02133 0.02152 0.02158 0.02158 0.02160 0.02162 0.02165 0.02168 0.02202 0.02219 0.02246 0.02271 0.02294 0.02461 0.02495 0.02554 0.03363 0.03666 0.04227 0.04334 0.04910 0.05442 0.05530 0.05592 0.05601 0.05687 0.05747 0.06250 0.06693 0.09490 0.09642 0.10510 0.12799 0.12999 0.14008 0.14449 0.15741 0.15768 0.15967 0.15990 0.15995 0.15998 0.16000 0.16001 0.16002 0.16006 0.16008 0.16020 0.16048 0.16062 0.16068 0.21265 0.21893 0.21989 0.22018 0.22069 0.22181 0.22576 0.23486 0.23845 0.24256 0.24651 0.24749 0.25002 0.25197 0.25654 0.27487 0.28031 0.30410 0.30704 0.30796 0.33766 0.34087 0.34154 0.34206 0.34226 0.34246 0.34286 0.34304 0.34338 0.34441 0.34534 0.34766 0.34835 0.35196 0.35241 0.35247 0.35249 0.35266 0.35271 0.35277 0.35357 0.35520 0.35711 0.35907 0.36421 0.37210 0.37844 0.40566 0.42412 0.42599 0.43010 0.44441 0.44722 0.45775 0.46290 0.46510 0.46542 0.46711 0.48037 0.49384 0.51867 0.52523 0.59408 0.85713 0.90775 RFO step: Lambda=-1.43279763D-08. 1 2 3 0.00224160 0.00000211 0.00000000 0.00000123 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.40552 2.39681 2.61833 2.80178 2.80869 2.78616 2.75241 2.65922 2.93485 2.08665 2.09269 2.92157 2.09108 2.08457 2.91558 2.09017 2.08407 2.67667 2.67427 2.85841 2.08712 2.08756 2.08894 2.08462 2.08945 2.08886 2.68158 2.68138 2.66744 2.06565 2.67102 2.06822 2.67360 2.07069 2.67123 2.07089 2.66701 2.06973 2.67091 2.07010 2.07084 2.67529 2.07051 2.67228 2.07080 2.07096 2.17766 2.06218 2.04289 2.04235 2.13496 2.09061 2.01611 1.89630 1.87577 1.90477 1.89369 1.87207 2.12445 2.13121 2.02751 1.97513 1.87684 1.91676 1.91571 1.92209 1.85281 1.96093 1.88382 1.87805 1.93276 1.91434 1.89182 2.09572 2.08816 2.09891 2.13194 2.09299 2.05824 1.94375 1.93752 1.92470 1.87990 1.89137 1.88465 1.92245 1.94821 1.92411 1.89412 1.88883 1.88463 2.06123 2.13073 2.08518 2.08943 2.08911 2.10444 2.08721 2.07590 2.11964 2.10060 2.08669 2.09589 2.10229 2.08467 2.09609 2.10018 2.07681 2.10604 2.09470 2.09003 2.09788 2.08779 2.09675 2.09860 2.09563 2.09192 2.09553 2.10027 2.08721 2.09564 2.08977 2.09589 2.09738 -3.10141 0.04374 0.00646 -3.13158 1.62859 -2.53590 -0.52710 -1.47962 0.63908 2.64788 1.59506 -2.55219 -0.51391 -1.57764 0.55830 2.59658 -1.56855 2.56812 0.54776 1.76054 -0.38598 -2.40634 -2.00437 1.10693 0.95473 -2.21716 2.86227 -0.27311 -0.08681 3.06099 0.08739 -3.05777 2.22942 -0.91574 -2.01923 1.11880 -1.06384 1.03081 3.11884 3.12269 -1.06585 1.02218 1.08891 -3.09963 -1.01160 -1.08505 1.02034 3.11489 3.09014 -1.08765 1.00690 1.00290 3.10829 -1.08035 3.10450 -0.05931 -0.00662 3.11276 -3.09419 0.07901 0.01706 -3.09293 -0.85464 2.16830 2.28089 -0.97937 3.06412 -0.05889 0.03799 -3.08502 -3.04013 0.06467 -0.01878 3.08602 -0.00754 3.13327 -3.12671 0.01409 -0.01348 -3.13737 3.09569 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0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00008 -0.00007 -0.00009 0.00000 0.00002 -0.00005 0.00010 0.00003 0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00001 0.00005 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00006 0.00006 -0.00001 -0.00005 0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00020 -0.00007 0.00008 0.00021 0.00066 0.00070 0.00073 0.00038 0.00042 0.00045 0.00017 0.00017 0.00017 0.00043 0.00043 0.00043 0.00015 0.00028 0.00023 0.00010 0.00023 0.00018 0.00104 0.00110 0.00110 0.00116 -0.00042 -0.00043 -0.00048 -0.00048 -0.00012 -0.00025 -0.00022 -0.00035 -0.00016 -0.00028 0.00019 0.00018 0.00021 0.00017 0.00017 0.00019 0.00013 0.00012 0.00014 0.00044 0.00047 0.00047 0.00043 0.00046 0.00045 0.00045 0.00048 0.00048 0.00002 -0.00003 -0.00005 -0.00010 -0.00004 -0.00017 0.00002 -0.00011 0.00025 0.00031 0.00025 0.00032 0.00005 -0.00003 -0.00002 -0.00009 -0.00005 -0.00003 0.00002 0.00005 0.00003 0.00001 0.00008 0.00006 0.00003 -0.00002 0.00016 0.00011 0.00002 0.00002 0.00004 0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00007 0.00006 -0.00001 0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00004 0.00001 0.00000 -0.00001 -0.00009 0.00003 -0.00005 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00007 0.00026 -0.00021 -0.00005 0.00004 0.00000 -0.00010 0.00009 0.00002 0.00003 0.00000 -0.00003 -0.00006 0.00001 0.00000 0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00011 0.00008 0.00003 -0.00013 0.00009 0.00003 -0.00002 0.00000 0.00005 0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00007 0.00011 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 0.00006 0.00025 0.00024 0.00039 0.00040 0.00045 0.00022 0.00023 0.00028 0.00052 0.00053 0.00051 0.00068 0.00068 0.00067 0.00054 0.00067 0.00063 0.00070 0.00083 0.00078 0.00248 0.00261 0.00238 0.00251 -0.00050 -0.00054 -0.00035 -0.00039 -0.00121 -0.00119 -0.00126 -0.00125 -0.00124 -0.00123 0.00011 0.00011 0.00012 0.00011 0.00011 0.00013 0.00005 0.00005 0.00007 0.00049 0.00052 0.00051 0.00045 0.00049 0.00047 0.00047 0.00050 0.00049 0.00005 -0.00004 -0.00008 -0.00018 -0.00009 -0.00033 0.00004 -0.00019 0.00077 0.00078 0.00081 0.00082 0.00003 -0.00001 0.00001 -0.00003 -0.00006 -0.00011 -0.00004 -0.00009 0.00006 0.00001 0.00015 0.00010 0.00003 -0.00003 0.00027 0.00020 0.00002 -0.00001 0.00006 0.00004 -0.00006 -0.00004 0.00001 0.00003 0.00001 0.00001 0.00006 0.00005 0.00004 0.00001 0.00009 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 2.40550 2.39685 2.61834 2.80178 2.80868 2.78606 2.75244 2.65916 2.93485 2.08668 2.09268 2.92156 2.09108 2.08455 2.91558 2.09017 2.08405 2.67662 2.67426 2.85837 2.08712 2.08755 2.08894 2.08462 2.08944 2.08886 2.68156 2.68140 2.66744 2.06568 2.67101 2.06823 2.67359 2.07069 2.67125 2.07089 2.66700 2.06973 2.67091 2.07011 2.07083 2.67528 2.07050 2.67228 2.07080 2.07096 2.17765 2.06222 2.04286 2.04227 2.13522 2.09040 2.01606 1.89634 1.87577 1.90467 1.89378 1.87208 2.12449 2.13121 2.02748 1.97507 1.87685 1.91676 1.91574 1.92208 1.85286 1.96094 1.88385 1.87802 1.93275 1.91436 1.89181 2.09562 2.08823 2.09894 2.13182 2.09308 2.05827 1.94373 1.93753 1.92474 1.87991 1.89135 1.88464 1.92245 1.94824 1.92409 1.89413 1.88882 1.88461 2.06125 2.13074 2.08514 2.08944 2.08909 2.10444 2.08718 2.07582 2.11975 2.10056 2.08671 2.09592 2.10228 2.08468 2.09609 2.10020 2.07679 2.10604 2.09471 2.09006 2.09782 2.08782 2.09674 2.09858 2.09564 2.09189 2.09554 2.10027 2.08720 2.09565 2.08976 2.09590 2.09739 -3.10133 0.04380 0.00671 -3.13135 1.62898 -2.53550 -0.52665 -1.47940 0.63931 2.64816 1.59558 -2.55167 -0.51339 -1.57696 0.55898 2.59725 -1.56801 2.56879 0.54839 1.76123 -0.38515 -2.40556 -2.00190 1.10954 0.95710 -2.21465 2.86177 -0.27365 -0.08716 3.06060 0.08618 -3.05896 2.22816 -0.91699 -2.02047 1.11757 -1.06373 1.03092 3.11896 3.12280 -1.06574 1.02230 1.08896 -3.09957 -1.01153 -1.08457 1.02086 3.11540 3.09059 -1.08716 1.00737 1.00337 3.10879 -1.07986 3.10455 -0.05935 -0.00670 3.11258 -3.09428 0.07869 0.01709 -3.09312 -0.85387 2.16908 2.28169 -0.97854 3.06415 -0.05891 0.03800 -3.08505 -3.04019 0.06456 -0.01882 3.08594 -0.00748 3.13328 -3.12656 0.01419 -0.01345 -3.13740 3.09595 -0.02800 0.01111 -3.14023 -3.12964 0.00220 -0.00058 -3.13241 3.12326 -0.00858 -0.02770 3.13019 3.09504 -0.03026 -0.01064 3.11859 -3.11523 0.01400 -0.00196 -3.12583 3.12331 -0.00056 0.02112 -3.13821 -3.10805 0.01581 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.008724 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.086427e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 6 10 6 7 8 5 9 10 6 24 25 11 26 27 12 28 29 14 15 13 30 31 32 33 34 35 18 19 16 36 17 37 20 38 20 39 21 40 22 41 42 23 43 23 44 45 1.2729 1.2683 1.3856 1.4826 1.4863 1.4744 1.4565 1.4072 1.5531 1.1042 1.1074 1.546 1.1066 1.1031 1.5429 1.1061 1.1028 1.4164 1.4152 1.5126 1.1045 1.1047 1.1054 1.1031 1.1057 1.1054 1.419 1.4189 1.4115 1.0931 1.4134 1.0945 1.4148 1.0958 1.4136 1.0959 1.4113 1.0953 1.4134 1.0954 1.0958 1.4157 1.0957 1.4141 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 9 4 4 4 6 6 24 1 1 3 3 3 3 11 11 26 3 3 3 12 12 28 4 4 14 2 2 4 7 7 7 30 30 31 8 8 8 33 33 34 10 10 18 9 9 16 9 9 17 14 14 20 15 15 20 13 13 21 13 13 22 16 16 17 18 18 23 19 19 23 21 21 22 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 7 8 8 9 10 10 6 24 25 24 25 25 3 5 5 11 26 27 26 27 27 12 28 29 28 29 29 14 15 15 4 13 13 30 31 32 31 32 32 33 34 35 34 35 35 18 19 19 16 36 36 17 37 37 20 38 38 20 39 39 21 40 40 22 41 41 17 42 42 23 43 43 23 44 44 22 45 45 124.7705 118.1542 117.0488 117.0178 122.3243 119.7831 115.5144 108.65 107.4737 109.1352 108.5003 107.2615 121.7222 122.1094 116.168 113.1664 107.5352 109.822 109.7619 110.1277 106.1584 112.3531 107.9349 107.6042 110.739 109.6836 108.3933 120.0761 119.6426 120.2584 122.1514 119.9193 117.9283 111.3687 111.012 110.2771 107.7104 108.3677 107.9824 110.148 111.6243 110.2432 108.5249 108.2218 107.9813 118.0996 122.082 119.4719 119.7153 119.6969 120.5754 119.5881 118.9401 121.4463 120.3557 119.5587 120.0856 120.4523 119.4429 120.0971 120.3314 118.9926 120.6673 120.0172 119.7496 120.1994 119.6218 120.1352 120.2407 120.0705 119.8579 120.0649 120.3366 119.5882 120.0714 119.7353 120.0857 120.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 24 24 25 25 3 3 3 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 15 15 4 4 14 14 2 2 4 4 10 10 19 19 10 10 18 18 9 9 36 36 9 9 37 37 14 14 38 38 15 15 39 39 13 13 40 40 13 13 41 41 18 18 43 43 19 19 44 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 1 5 1 5 11 26 27 11 26 27 12 28 29 12 28 29 6 24 25 6 24 25 14 15 14 15 2 13 2 13 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 36 16 36 17 37 17 37 18 19 18 19 21 40 21 40 22 41 22 41 20 38 20 38 20 39 20 39 17 42 17 42 16 42 16 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 -177.6975 2.5058 0.3702 -179.4264 93.3113 -145.2963 -30.2006 -84.7758 36.6165 151.7122 91.3901 -146.2299 -29.4446 -90.392 31.988 148.7733 -89.8711 147.1427 31.3844 100.8713 -22.115 -137.8733 -114.8422 63.4222 54.7018 -127.0338 163.9961 -15.6479 -4.9739 175.382 5.0071 -175.1971 127.7363 -52.4679 -115.6932 64.1026 -60.9535 59.061 178.6961 178.9168 -61.0687 58.5664 62.3901 -177.5954 -57.9603 -62.1689 58.4612 178.47 177.052 -62.3179 57.6909 57.4619 178.092 -61.8993 177.8746 -3.3983 -0.379 178.3481 -177.284 4.527 0.9772 -177.2118 -48.9672 124.2342 130.6851 -56.1135 175.561 -3.3744 2.1769 -176.7585 -174.1869 3.7051 -1.0761 176.816 -0.4318 179.523 -179.1475 0.8072 -0.7725 -179.7581 177.3697 -1.6158 0.6356 -179.9216 -179.3189 0.1239 -0.0297 -179.4719 178.9492 -0.493 -1.5878 179.3461 177.3296 -1.7366 -0.612 178.6812 -178.4944 0.7987 -0.1116 -179.0951 178.9526 -0.0309 1.2109 -179.8065 -178.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 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7.899705 6.215837 8.843770 7.378736 6.634073 5.483142 8.615916 6.746475 5.618774 6.268688 4.589866 4.829569 2.408049 3.604029 0.000000 2.537431 6.483004 2.085336 4.934008 4.099134 2.622886 3.332357 1.095722 5.705955 5.502751 3.912227 2.140065 5.308874 6.983571 5.373216 7.893794 6.512720 6.238742 4.621842 7.689995 6.544879 5.027563 6.001180 4.411104 4.631029 3.578496 4.174057 1.766667 0.000000 4.169708 5.733563 2.736085 4.207534 3.026545 3.146220 2.182387 3.737619 5.496747 4.539666 1.093166 5.016573 3.752880 6.537547 5.819497 7.769182 7.175517 3.673956 3.810861 8.045820 3.636246 3.774596 3.687509 2.203926 3.463194 3.079719 2.547881 3.625727 4.150666 0.000000 4.667957 7.164512 2.742041 5.520369 4.230876 3.760819 2.168031 3.063879 6.699640 5.967958 1.095076 4.329750 5.206908 7.881213 6.741819 9.029951 8.054816 5.313239 4.902352 9.106288 5.107278 4.678463 4.786882 3.703419 4.564301 2.496435 3.063498 2.467162 3.605269 1.762302 0.000000 5.404026 7.294319 3.401282 5.501971 4.155878 4.258008 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13244 0.85921 0.96686 0.86321 1.09330 1.23460 1.07737 0.37277 0.41549 0.22865 1.13248 0.85918 0.97373 0.85237 1.28240 1.08733 1.02813 0.36872 0.28041 0.34518 1.15918 0.83107 0.81864 0.69255 1.11344 1.02061 0.95494 0.31866 0.15901 0.04936 1.15919 0.83100 0.81462 0.74609 0.95359 0.99212 1.13210 0.11814 0.11703 0.36218 1.17416 0.81405 0.72857 0.70251 0.93257 0.85443 0.91780 0.19546 0.13432 0.15018 1.17448 0.81405 0.79112 0.19808 0.78317 0.84063 0.88660 0.12141 0.07319 0.05187 1.17425 0.81425 0.73535 0.62777 0.91050 0.95194 0.80288 0.11292 0.16319 0.09309 1.17426 0.81428 0.73600 0.61142 0.91110 0.84396 0.90505 0.12604 0.07895 0.16981 1.17435 0.81394 0.77175 0.23867 0.80103 0.97754 0.83268 -0.10273 -0.19743 0.19181 1.17445 0.81386 0.79043 0.26807 0.92473 0.83116 0.76352 0.10822 0.10445 0.16175 1.17421 0.81434 0.72768 0.66713 0.87978 0.92243 0.92868 0.12904 0.20702 0.21043 1.17421 0.81435 0.72841 0.66483 0.90666 0.89593 0.92575 0.18665 0.16004 0.20925 1.17425 0.81376 0.75907 0.38923 0.91896 0.82270 0.91234 -0.11713 0.13169 -0.10906 1.17428 0.81401 0.75386 0.50926 0.93557 0.95960 0.77144 0.01000 0.16387 0.22441 1.17425 0.81399 0.75230 0.50654 0.94303 0.94232 0.79033 0.04263 0.14845 0.23205 1.17438 0.81407 0.75492 0.53081 0.93398 0.93613 0.75490 0.04556 0.08316 0.24254 1.17437 0.81407 0.75378 0.52825 0.92594 0.94117 0.75932 0.01157 0.11624 0.24735 1.17433 0.81396 0.75033 0.53623 0.93293 0.80324 0.90772 0.09097 0.21316 0.19815 1.17434 0.81398 0.75454 0.53577 0.92987 0.79570 0.91566 0.03910 0.21332 0.20129 1.17437 0.81413 0.75487 0.51301 0.94414 0.91807 0.76839 0.15181 -0.03073 0.24325 1.17438 0.81411 0.75584 0.50352 0.92642 0.79097 0.90798 0.00402 0.22413 0.13189 1.17438 0.81410 0.75574 0.50929 0.93322 0.78729 0.90449 0.03951 0.21037 0.11101 1.17438 0.81414 0.75499 0.52120 0.94588 0.79109 0.89032 0.14561 0.19066 0.01754 0.51552 0.19416 0.51419 0.21830 0.51923 0.24952 0.52436 0.24458 0.52038 0.26637 0.51367 0.22782 0.51491 0.24371 0.51389 0.26411 0.51357 0.26648 0.51240 0.23831 0.51558 0.27811 0.51338 0.26391 0.51346 0.20229 0.52120 0.22238 0.52093 0.24537 0.52128 0.24962 0.51975 0.22673 0.51602 0.20573 0.52061 0.24812 0.52066 0.24453 0.52050 0.24192 0.52046 0.24503 3.2710 -4.9932 -4.5674 7.5161 -121.0260 -131.1664 -136.5827 -2.0198 1.6692 -3.8597 8.5657 -1.5747 -6.9910 -2.0198 1.6692 -3.8597 -26.8710 -39.0165 5.7100 4.6874 17.8839 5.8587 22.9283 12.4774 -24.7376 0.1030 -4934.4068 -3961.7969 -795.3382 69.8177 35.8101 -62.0620 -92.2852 19.8182 16.3215 -1462.2289 -1078.5267 -774.8560 -36.6415 -7.0630 19.3619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729528 0.000000 2.322699 5.930661 0.000000 2.877737 2.342750 3.801294 0.000000 2.476696 3.676586 2.495938 1.474371 0.000000 1.272947 4.691681 1.385560 2.560924 1.553055 0.000000 3.701811 6.462050 1.482640 4.389471 2.921861 2.541865 0.000000 2.765576 7.076737 1.486293 5.024152 3.872441 2.464190 2.532092 0.000000 3.476103 2.813891 4.636549 1.456512 2.499243 3.392319 5.279001 5.759229 0.000000 3.714398 1.268339 4.704039 1.407196 2.524427 3.520325 5.225868 5.879278 2.477452 0.000000 4.522840 6.710276 2.528229 4.999799 3.654923 3.435530 1.546027 3.329377 6.151731 5.468379 0.000000 3.459963 7.958475 2.516684 5.762357 4.663701 3.323954 3.369443 1.542857 6.163008 6.830925 4.501873 0.000000 3.962488 2.410491 4.562970 2.502407 2.926587 3.650303 4.963221 5.658150 3.848712 1.512604 4.788298 6.871482 0.000000 4.885974 2.939960 5.858098 2.489078 3.553012 4.695338 6.282734 7.069968 1.416434 3.078010 7.097583 7.434645 4.535581 0.000000 3.162528 3.969270 4.623636 2.482541 3.127261 3.423725 5.512526 5.467415 1.415164 3.601013 6.600453 5.578765 4.844844 2.455423 0.000000 5.789662 4.149560 6.850425 3.778857 4.741329 5.721056 7.314294 7.963761 2.445584 4.430938 8.279011 8.098175 5.914884 1.411546 2.829241 0.000000 4.439595 4.934551 5.830675 3.774920 4.429723 4.735799 6.661622 6.585576 2.444546 4.810525 7.854628 6.439354 6.157043 2.826893 1.413443 2.444755 0.000000 5.341020 2.980766 5.633737 3.634258 4.000407 4.892766 5.744501 6.779026 4.896201 2.514674 5.284719 8.054795 1.419032 5.280158 6.053298 6.668348 7.295871 0.000000 3.397148 3.541792 4.013751 3.143552 3.182345 3.265602 4.629681 4.822765 4.511350 2.565390 4.351586 6.161118 1.418924 5.488151 5.182580 6.810320 6.570658 2.451177 0.000000 5.612677 5.014469 6.842068 4.284593 5.101207 5.742201 7.482255 7.756792 2.828688 5.151319 8.616915 7.662324 6.613638 2.452071 2.453811 1.414810 1.413554 7.565192 7.280449 0.000000 6.085460 4.324135 6.133789 4.858324 4.973961 5.625813 6.143642 7.129634 6.201732 3.820301 5.345680 8.536891 2.455243 6.670815 7.278083 8.066055 8.575594 1.411321 2.830293 8.926836 0.000000 4.485542 4.722453 4.707521 4.507733 4.355084 4.299650 5.137267 5.321042 5.906213 3.852569 4.447774 6.795372 2.453066 6.839024 6.575795 8.185956 7.971280 2.824262 1.413385 8.689564 2.447413 0.000000 5.731738 5.044921 5.731028 5.215110 5.123503 5.379979 5.869142 6.481792 6.630870 4.346218 4.949572 7.970957 2.837495 7.349026 7.504923 8.741170 8.874890 2.449142 2.452825 9.428909 1.415700 1.414111 0.000000 3.216242 3.821780 2.726719 2.105771 1.104207 2.180718 2.736288 4.151209 3.354805 2.619063 3.019511 5.166405 2.518074 4.197822 4.177409 5.489477 5.471417 3.324766 2.840522 6.028278 4.152087 3.789445 4.348999 0.000000 3.147887 4.303157 2.799315 2.092995 1.107405 2.174806 2.924132 4.192142 2.559870 3.308046 3.933302 4.687198 3.897573 3.392312 3.099466 4.409961 4.183843 4.824576 4.274808 4.740205 5.837609 5.405258 6.089451 1.780817 0.000000 4.381861 7.497429 2.100307 5.342698 3.876864 3.342990 1.106554 2.614024 6.080596 6.274356 2.184381 3.047105 6.063758 7.072731 6.149025 7.986887 7.178485 6.845545 5.678353 8.035281 7.205596 6.128867 6.875668 3.805609 3.691740 0.000000 3.961739 6.040673 2.127033 3.959319 2.520301 2.708627 1.103107 3.415037 4.730026 4.874734 2.186498 4.043982 4.823512 5.560301 5.109296 6.564887 6.182505 5.529329 4.810542 6.838999 6.106932 5.484215 6.087793 2.349039 2.201293 1.766552 0.000000 3.734942 7.774723 2.108296 5.801101 4.560014 3.300106 2.597978 1.106069 6.667817 6.537607 2.980355 2.193715 6.098952 7.938776 6.495116 8.899751 7.642116 7.074400 5.183516 8.772234 7.227920 5.409787 6.468739 4.600674 4.887785 2.498948 3.655977 0.000000 2.367814 6.828459 2.101620 4.975166 4.068335 2.545490 3.382741 1.102840 5.733878 5.688221 3.969975 2.177820 5.428874 7.113511 5.381465 8.020046 6.538621 6.628223 4.428631 7.776048 6.952015 4.913384 6.199778 4.400433 4.602468 3.657141 4.211671 1.791492 0.000000 4.345380 5.868662 2.822086 4.424998 3.266160 3.306183 2.203259 3.805843 5.716284 4.655796 1.104456 5.120419 3.814079 6.614890 6.337347 7.890311 7.657292 4.211871 3.448818 8.352025 4.243161 3.508598 3.909870 2.418268 3.767247 3.111046 2.561841 3.625467 4.206537 0.000000 4.740064 7.377544 2.802452 5.709141 4.408003 3.850450 2.198931 3.102948 6.885214 6.123426 1.104687 4.365623 5.317924 7.938052 7.208384 9.114902 8.486268 5.856326 4.605469 9.361870 5.737474 4.475598 5.076580 3.861610 4.797555 2.544402 3.108194 2.445614 3.653392 1.783947 0.000000 5.543731 7.372052 3.474397 5.725710 4.383370 4.390103 2.190140 4.267025 6.831337 6.174624 1.105422 5.273952 5.500005 7.635335 7.364332 8.797718 8.559439 5.785991 5.232652 9.215299 5.779078 5.247427 5.515306 3.658702 4.475799 2.517621 2.517663 3.824969 5.005239 1.791987 1.787816 0.000000 3.044185 7.531950 2.797033 5.347517 4.447572 3.152365 3.855255 2.183984 5.526795 6.499134 5.126503 1.103132 6.761846 6.797040 4.756444 7.335875 5.503015 8.032850 6.157844 6.774123 8.668515 6.980664 8.201451 5.157913 4.425528 3.707815 4.312324 3.104687 2.501548 5.598737 5.140278 5.941140 0.000000 4.191073 8.384697 2.792147 6.098893 4.874963 3.773288 3.170326 2.204603 6.451961 7.241880 4.412423 1.105687 7.313376 7.611956 5.944218 8.235463 6.724333 8.408855 6.737558 7.840822 8.906707 7.367546 8.433558 5.313121 4.676321 2.542920 3.734177 2.573628 3.107889 5.186105 4.391334 4.988798 1.792902 0.000000 4.220476 8.863006 3.466746 6.737240 5.689462 4.271116 4.295694 2.186881 7.138705 7.745619 5.251203 1.105377 7.712573 8.441863 6.468948 9.073069 7.277562 8.904796 6.868966 8.556333 9.295819 7.384260 8.604133 6.162425 5.776256 3.881539 5.066668 2.523343 2.532701 5.905001 4.914465 6.012016 1.789231 1.788576 0.000000 5.449752 2.599038 6.222909 2.706592 3.767550 5.114202 6.473322 7.537103 2.176057 2.897053 7.092453 8.056930 4.248407 1.093093 3.442490 2.181061 3.919840 4.717810 5.406453 3.445283 6.117707 6.664905 6.969102 4.139524 3.675596 7.334749 5.695896 8.311513 7.606436 6.502194 7.988281 7.539916 7.526550 8.198077 9.090063 0.000000 2.269192 4.378254 3.984003 2.684299 3.023752 2.809433 5.087855 4.617917 2.167826 3.800043 6.185353 4.724412 4.797474 3.438421 1.094456 3.922897 2.193113 6.127713 4.827317 3.453172 7.222594 6.162709 7.240627 4.097190 3.189370 5.683027 4.897837 5.681378 4.426828 5.989276 6.652837 7.048146 3.882341 5.232755 5.543854 4.333486 0.000000 6.849833 4.692319 7.819984 4.658693 5.630580 6.721183 8.172907 8.985498 3.436814 5.144417 9.085432 9.126064 6.609435 2.172373 3.924959 1.095765 3.439391 7.192025 7.627525 2.180984 8.599989 8.968887 9.402191 6.272644 5.252315 8.844339 7.350568 9.893404 9.073349 8.667240 9.972958 9.524547 8.381486 9.208043 10.117188 2.508194 5.018427 0.000000 4.728325 5.888537 6.178636 4.652708 5.160618 5.182742 7.114013 6.715572 3.435281 5.717373 8.390453 6.358276 6.990458 3.922704 2.172909 3.439731 1.095868 8.203129 7.242681 2.180063 9.435005 8.616834 9.621198 6.245504 4.914591 7.514335 6.737987 7.804275 6.631467 8.288461 8.933676 9.132563 5.331406 6.680376 7.083496 5.015579 2.523326 4.347994 0.000000 6.004293 2.794981 6.319382 3.836521 4.386480 5.515913 6.337952 7.567563 4.895285 2.689630 5.977364 8.753407 2.172525 4.976938 6.186226 6.316596 7.305923 1.095255 3.437841 7.367795 2.183630 3.918787 3.445742 3.769795 5.041640 7.425940 5.948174 7.915108 7.482369 4.941717 6.668443 6.365515 8.664158 9.036681 9.663573 4.231408 6.447422 6.690199 8.289155 0.000000 2.460071 3.792137 3.508662 2.986888 2.985305 2.643295 4.441615 4.137920 4.204888 2.786487 4.450568 5.387368 2.180811 5.374165 4.592558 6.593086 5.979188 3.443276 1.095450 6.855496 3.925341 2.180661 3.445482 2.996141 4.080679 5.412907 4.719542 4.650271 3.600263 3.750780 4.613047 5.451222 5.295947 6.075405 6.048581 5.512019 4.058979 7.508755 6.529622 4.339833 0.000000 6.582553 6.009108 7.806134 5.380389 6.163661 6.752563 8.437717 8.656978 3.924525 6.223667 9.626674 8.429803 7.696926 3.444399 3.446742 2.181578 2.181578 8.626190 8.363707 1.095839 9.997690 9.774629 10.517022 7.096876 5.739901 8.920678 7.780901 9.688040 8.687154 9.403926 10.370671 10.201098 7.493343 8.572819 9.281798 4.351083 4.361918 2.514266 2.515009 8.385931 7.915373 0.000000 7.156412 5.034811 7.092179 5.763154 5.892239 6.640813 6.958638 8.115359 7.054246 4.688654 6.056089 9.526620 3.446403 7.372206 8.207877 8.750337 9.464662 2.175315 3.925937 9.710500 1.095664 3.441341 2.181482 5.011742 6.672699 7.994787 6.865435 8.150578 7.986713 4.972296 6.467114 6.333090 9.690215 9.840713 10.293865 6.699397 8.224053 9.183588 10.366137 2.515612 5.020898 10.762816 0.000000 4.603242 5.631782 4.786860 5.234264 4.951279 4.557193 5.326766 5.093077 6.589112 4.734525 4.601646 6.589427 3.443388 7.641699 7.077559 8.946190 8.474555 3.919765 2.174391 9.320367 3.441651 1.095821 2.180251 4.479312 5.997112 6.209306 5.868129 5.070990 4.568284 3.834631 4.364317 5.462776 6.859810 7.243601 7.029875 7.570932 6.514509 9.790547 9.012113 5.013913 2.505527 10.392319 4.348796 0.000000 6.617527 6.110949 6.466150 6.292591 6.115479 6.268574 6.524093 7.085061 7.716359 5.441664 5.425068 8.611844 3.933399 8.440084 8.562990 9.834568 9.942600 3.442072 3.445714 10.519514 2.181905 2.181390 1.095905 5.299911 7.060968 7.460735 6.834943 6.925623 6.798405 4.460505 5.397134 5.900308 8.939028 9.070087 9.163772 8.041672 8.252204 10.487326 10.665756 4.352741 4.350845 11.608544 2.513980 2.514035 0.000000 0.2837469 0.2180639 0.1397366 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= 267 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 14671 LenP2D= 45827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.342223135743 -995.193439166431 0.148783969312 -995.621395336039 -0.427956169608 -995.703126174789 -0.081730838750 -995.829647331954 -0.126521157165 -995.837615766091 -0.007968434137 -995.838652089197 -0.001036323106 -995.839027133040 -0.000375043843 -995.839078334994 -0.000051201954 -995.839150898837 -0.000072563842 -995.839150313503 0.000000585334 -995.839151498151 -0.000001184648 -995.839151604343 -0.000000106192 -995.839151678320 -0.000000073977 -995.839151684464 -0.000000006145 -995.839151684658 -0.000000000194 -995.839151684673 -0.000000000015 -995.839151685 17 9.924096943943e+02 -6.203680845368e+03 2.273316245588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28691073e+00 -1.96448305e+00 -1.79693786e+00 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008872380 0.001536230 0.046425779 -0.038847091 0.033168618 0.020713992 -0.008670639 0.009510399 -0.002379513 -0.021842298 0.041774816 0.004891541 0.001769580 -0.000116794 -0.004185501 0.023692186 -0.026660286 -0.028065801 0.001618679 0.001798193 -0.004690995 -0.005033242 0.006049524 0.013005022 0.086954357 0.006825513 0.001466931 0.016768775 -0.041223792 -0.019018255 0.009195548 -0.000118453 -0.005754333 -0.003766091 -0.007173227 0.000601089 -0.011375383 -0.017085830 -0.005543339 -0.037674853 0.034460104 -0.010630482 -0.027349908 -0.036587989 0.001682227 -0.008381247 0.007077199 -0.000597820 -0.007373911 -0.011026947 -0.000566927 0.005506001 0.007963881 -0.016245266 0.008840496 -0.006699983 0.017429005 -0.015946577 -0.002023123 0.002138390 0.005371633 0.006446072 -0.010378504 0.006457345 -0.002448846 0.009696271 0.014064260 0.000341997 -0.000767525 0.006890206 0.003883670 -0.003492377 -0.003758833 -0.002853191 -0.004965559 -0.000287695 -0.006502495 -0.000534603 -0.006410581 0.002197171 -0.004237751 0.006064780 -0.000937941 -0.003441548 0.001109798 0.003744503 0.004911496 -0.000775087 0.006727039 0.001192496 0.004791463 -0.002359542 0.003623594 0.003634980 -0.000309820 -0.007102964 -0.003812619 0.002864622 0.002772742 -0.000847236 -0.004339001 -0.006368740 0.001282547 -0.005888751 0.004334775 0.008167270 0.000918729 0.002972898 0.008238164 -0.001644508 0.002432004 -0.003365492 0.005226111 -0.000506503 -0.002626344 -0.005884946 0.000487726 -0.005040059 0.001845327 -0.004044192 -0.005006790 -0.003241606 0.002901630 -0.006622045 -0.000833874 0.000442722 0.002917031 0.003076341 -0.005279603 0.003530626 -0.001991914 0.005151122 0.006820675 0.000516802 -0.000475354 0.086954357 0.014506768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.871572917612 -995.871654811934 -0.000081894321 -995.871653963525 0.000000848408 -995.871709545218 -0.000055581693 -995.871707836137 0.000001709082 -995.871710062745 -0.000002226608 -995.871710037520 0.000000025224 -995.871710077636 -0.000000040116 -995.871710078971 -0.000000001335 -995.871710079134 -0.000000000163 -995.871710079236 -0.000000000102 -995.871710079 11 9.907921470047e+02 -6.118150076512e+03 2.231593870919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367654. IVT= 247704 IEndB= 247704 NGot= 4160749568 MDV= 3450780215 LenX= 3450780215 LenY= 3450704698 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -18.737889 -18.728059 -14.042218 -14.037971 -10.005323 -9.997192 -9.956346 -9.956009 -9.940257 -9.939761 -9.920913 -9.913656 -9.912233 -9.911923 -9.911793 -9.909248 -9.906646 -9.901103 -9.900821 -9.900496 -9.900207 -9.896009 -9.895272 -0.953844 -0.942110 -0.864061 -0.859626 -0.782133 -0.765688 -0.714528 -0.699070 -0.695225 -0.679666 -0.672629 -0.669034 -0.652248 -0.596619 -0.589012 -0.580227 -0.551885 -0.545557 -0.537134 -0.506972 -0.493564 -0.476018 -0.472559 -0.455779 -0.445927 -0.433943 -0.431472 -0.415149 -0.407918 -0.404099 -0.398220 -0.394971 -0.391707 -0.385219 -0.378519 -0.373427 -0.368833 -0.363164 -0.354324 -0.348836 -0.347718 -0.342613 -0.334275 -0.324860 -0.323804 -0.321162 -0.316810 -0.314720 -0.310880 -0.305057 -0.299592 -0.296869 -0.235592 -0.234718 -0.231742 -0.221001 -0.214284 -0.211054 -0.200084 -0.190468 -0.063115 -0.045179 -0.035394 -0.032815 -0.026394 -0.002759 0.059617 0.068153 0.070423 0.085225 0.087665 0.089281 0.091374 0.099781 0.101448 0.103984 0.111536 0.117026 0.125923 0.129600 0.135083 0.137563 0.139474 0.145401 0.147362 0.151694 0.152096 0.161539 0.167138 0.170024 0.171361 0.176276 0.177904 0.182095 0.187706 0.197895 0.205590 0.206024 0.218000 0.221342 0.227303 0.233776 0.240211 0.246222 0.252205 0.253379 0.258022 0.266366 0.270486 0.279257 0.280825 0.284252 0.285323 0.290012 0.303080 0.306526 0.311280 0.319127 0.325009 0.330699 0.333436 0.340752 0.347157 0.354577 0.359219 0.361960 0.363607 0.367737 0.371329 0.377634 0.383347 0.390753 0.394279 0.397351 0.402493 0.406378 0.407836 0.413471 0.418078 0.423706 0.429221 0.432999 0.438364 0.442368 0.450453 0.458543 0.463214 0.464795 0.470194 0.480259 0.485144 0.495945 0.508647 0.525669 0.532649 0.545411 0.554275 0.562203 0.567988 0.583333 0.610152 0.614163 0.617921 0.629511 0.639598 0.647340 0.652245 0.657103 0.670239 0.693772 0.703396 0.711092 0.727638 0.732232 0.746810 0.757184 0.773203 0.788527 0.820695 0.846227 0.849622 0.871542 0.876553 0.899411 0.902350 0.913139 0.920054 0.925050 0.933742 0.940408 0.953277 0.956005 0.969567 0.985269 0.992378 0.994943 1.012680 1.032230 1.044678 1.052557 1.064276 1.080573 1.082468 1.085465 1.092747 1.107843 1.124289 1.128092 1.143225 1.159775 1.174998 1.182478 1.202614 1.210250 1.235145 1.256473 1.284772 1.304826 1.371442 1.386125 1.416354 1.437799 1.453554 1.513902 1.519641 1.563913 1.726638 1.793030 22.291459 22.349066 22.421753 22.498378 22.512108 22.521471 22.543481 22.552649 22.568396 22.589519 22.602741 22.620549 22.636168 22.651859 22.664683 22.678733 22.693938 22.779184 22.784360 31.505691 31.555845 41.576969 41.596411 29.117159 29.117105 22.046205 22.045942 15.957583 15.956444 15.958994 15.956067 15.958901 15.956356 15.953490 15.956153 15.955391 15.955869 15.955101 15.954107 15.957113 15.955955 15.955571 15.956217 15.954772 15.957247 15.954012 2.374470 2.443801 2.053241 2.113891 1.503291 1.523901 1.419297 1.587104 1.641043 1.612469 1.608178 1.618962 1.666725 1.482000 1.553164 1.540003 1.463472 1.470873 1.531101 1.497866 1.339061 1.211446 1.168210 1.316930 1.268577 1.361422 1.251336 1.224920 1.357047 1.318729 1.184488 1.256085 1.342363 1.323010 1.240034 1.384446 1.244549 1.197013 1.610627 1.802566 1.405790 1.311224 1.380688 1.371439 1.229019 1.255205 1.117162 1.360414 1.415986 1.505462 1.470131 1.420951 1.348607 1.519136 1.167125 1.180494 2.015058 2.177989 1.961064 2.183666 1.672696 1.455076 1.483272 1.561991 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0.02975 0.19158 0.22415 1.17438 0.81400 0.75472 0.56101 0.93161 0.85903 0.82643 0.04892 0.20357 0.19969 1.17441 0.81414 0.75507 0.52823 0.91867 0.85711 0.82964 0.03407 0.14119 0.17176 1.17441 0.81413 0.75439 0.52855 0.91554 0.85880 0.83028 -0.00140 0.16796 0.18375 1.17441 0.81399 0.75388 0.56414 0.92586 0.84691 0.83104 0.07437 0.16975 0.23167 1.17439 0.81396 0.75403 0.56448 0.91936 0.85623 0.83683 0.03551 0.19547 0.19085 1.17442 0.81417 0.75538 0.53612 0.93720 0.84468 0.82021 0.14109 0.08708 0.13077 1.17442 0.81415 0.75543 0.52367 0.91643 0.85598 0.83215 0.01267 0.17664 0.16420 1.17441 0.81414 0.75448 0.52615 0.91902 0.84846 0.83721 0.03850 0.15263 0.18058 1.17443 0.81416 0.75633 0.53580 0.93758 0.83933 0.82165 0.14507 0.09503 0.11685 0.51006 0.22249 0.50888 0.22889 0.51453 0.26008 0.51875 0.24317 0.51640 0.27834 0.50878 0.23102 0.50911 0.25287 0.50994 0.27150 0.50849 0.27066 0.50888 0.24202 0.51071 0.28392 0.50878 0.27088 0.51346 0.22610 0.50746 0.19146 0.51595 0.25874 0.51602 0.25836 0.51334 0.22853 0.51121 0.19768 0.51608 0.25738 0.51567 0.25435 0.51577 0.25173 0.51577 0.25395 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305414 -0.235158 -0.128324 -0.241325 -0.538252 0.291608 -0.379402 -0.349971 0.416271 0.073661 -0.644844 -0.657998 0.238690 -0.331505 -0.373359 -0.224299 -0.226424 -0.386022 -0.341110 -0.241112 -0.225736 -0.245576 -0.236248 0.267452 0.262236 0.225385 0.238082 0.205255 0.260195 0.238023 0.218559 0.220849 0.249106 0.205368 0.220340 0.260444 0.301077 0.225305 0.225624 0.258129 0.291112 0.226549 0.229975 0.232504 0.230280 0.00000 1.45960651e+00 -2.08982011e+00 -1.69802905e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7099 -5.3118 -4.3160 7.7850 -118.9662 -133.2678 -135.5121 0.4373 0.9247 -4.9046 10.2826 -4.0191 -6.2634 0.4373 0.9247 -4.9046 -26.2491 -36.3060 4.9021 39.4106 16.8903 6.6205 2.0818 9.4200 -26.2216 11.1405 -5128.6026 -4182.2977 -824.0757 106.8913 79.7273 31.5241 -41.9795 30.0280 85.4068 -1575.3704 -1095.3500 -806.9439 -73.9221 -17.2637 -14.0163 0 -995.8717101 8.893E-9 7.949E-6 7.644831,-2.9881314,-4.6566996,0.3251347,0.6874601,-3.6464314 C01 [X(C19H22N2O2)] 1.4596065 -2.0898201 -1.698029 @ 0.000010148 -0.000000501 -0.000022072 -0.000012971 0.000011275 0.000010960 0.000012881 0.000023241 0.000003255 -0.000001934 -0.000001727 -0.000005323 -0.000020837 -0.000011731 -0.000008651 -0.000008388 0.000000200 0.000022376 -0.000012237 -0.000013996 -0.000014367 0.000005033 0.000001835 -0.000003160 0.000018120 0.000007268 -0.000009846 0.000019231 -0.000017257 -0.000001111 -0.000000482 -0.000002932 0.000002070 -0.000001783 -0.000001835 -0.000012449 -0.000011169 0.000014580 -0.000008490 0.000008889 -0.000016409 0.000005851 -0.000027245 -0.000001722 0.000008281 -0.000011236 -0.000010589 0.000010736 0.000016633 -0.000001876 0.000005311 0.000002308 -0.000010381 0.000014323 0.000000080 0.000004929 0.000001650 -0.000002962 0.000010407 -0.000008702 0.000000235 -0.000004216 0.000005140 0.000000394 -0.000000694 -0.000000445 0.000000355 0.000001386 0.000001345 0.000007284 0.000002971 0.000003495 0.000001457 0.000008651 0.000003134 -0.000005982 0.000000828 -0.000001626 0.000010120 0.000006171 0.000005136 -0.000001186 0.000001650 -0.000003641 0.000001871 -0.000005297 -0.000004549 -0.000003357 0.000001152 0.000000312 0.000000329 0.000001403 -0.000006165 0.000001686 0.000004885 0.000000228 0.000002512 -0.000000582 -0.000003988 0.000005538 -0.000002901 0.000001483 -0.000000927 0.000000702 -0.000000649 -0.000007227 0.000004467 0.000003392 -0.000001451 0.000000155 -0.000001916 0.000003267 0.000000875 0.000000312 0.000001512 -0.000001912 0.000000837 0.000001750 -0.000000221 -0.000000740 0.000005604 -0.000001779 0.000002802 0.000002346 -0.000001929 0.000001267 -0.000004348 0.000002019 0.000002805 -0.000001495 -0.000000782 0.000000380 -0.000002367 0.000000218 0.000001008 288.2154999999998 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000056742 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28878.inp" -scrdir="/scratch/" chk=000056742-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 000056742 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000204 0.000040 0.072109 0.025866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.538491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1899.8923412328 274 640 274 83 83 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 45 45 45 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 0 288.2154999999998 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.729528 0.000000 2.322699 5.930662 0.000000 2.877737 2.342750 3.801294 0.000000 2.476696 3.676587 2.495939 1.474371 0.000000 1.272946 4.691682 1.385560 2.560925 1.553055 0.000000 3.701810 6.462051 1.482639 4.389472 2.921861 2.541865 0.000000 2.765576 7.076737 1.486293 5.024152 3.872441 2.464190 2.532092 0.000000 3.476103 2.813891 4.636550 1.456512 2.499243 3.392319 5.279001 5.759230 0.000000 3.714398 1.268339 4.704040 1.407197 2.524427 3.520325 5.225868 5.879278 2.477452 0.000000 4.522840 6.710277 2.528229 4.999799 3.654923 3.435530 1.546028 3.329378 6.151731 5.468379 0.000000 3.459963 7.958475 2.516684 5.762357 4.663701 3.323954 3.369442 1.542857 6.163009 6.830925 4.501873 0.000000 3.962488 2.410492 4.562970 2.502407 2.926587 3.650303 4.963221 5.658150 3.848712 1.512604 4.788298 6.871482 0.000000 4.885973 2.939960 5.858098 2.489078 3.553012 4.695338 6.282734 7.069968 1.416434 3.078010 7.097583 7.434646 4.535581 0.000000 3.162527 3.969271 4.623637 2.482541 3.127262 3.423725 5.512526 5.467415 1.415165 3.601014 6.600454 5.578766 4.844844 2.455423 0.000000 5.789661 4.149560 6.850425 3.778857 4.741328 5.721055 7.314294 7.963760 2.445583 4.430938 8.279011 8.098175 5.914884 1.411546 2.829241 0.000000 4.439595 4.934551 5.830675 3.774920 4.429723 4.735799 6.661622 6.585576 2.444546 4.810526 7.854628 6.439354 6.157043 2.826893 1.413443 2.444754 0.000000 5.341020 2.980766 5.633738 3.634258 4.000407 4.892767 5.744502 6.779027 4.896200 2.514674 5.284719 8.054795 1.419032 5.280157 6.053299 6.668348 7.295871 0.000000 3.397148 3.541792 4.013752 3.143552 3.182345 3.265602 4.629681 4.822765 4.511350 2.565389 4.351586 6.161118 1.418924 5.488151 5.182581 6.810320 6.570658 2.451177 0.000000 5.612677 5.014469 6.842069 4.284594 5.101208 5.742202 7.482255 7.756792 2.828688 5.151320 8.616916 7.662325 6.613638 2.452072 2.453811 1.414810 1.413554 7.565193 7.280449 0.000000 6.085459 4.324135 6.133789 4.858323 4.973961 5.625813 6.143642 7.129633 6.201732 3.820301 5.345680 8.536890 2.455242 6.670815 7.278083 8.066054 8.575594 1.411321 2.830293 8.926836 0.000000 4.485542 4.722453 4.707521 4.507733 4.355084 4.299650 5.137267 5.321042 5.906213 3.852568 4.447774 6.795372 2.453066 6.839024 6.575796 8.185956 7.971281 2.824263 1.413385 8.689564 2.447413 0.000000 5.731738 5.044921 5.731028 5.215109 5.123503 5.379979 5.869142 6.481792 6.630870 4.346217 4.949571 7.970957 2.837494 7.349025 7.504923 8.741169 8.874890 2.449142 2.452824 9.428909 1.415700 1.414111 0.000000 3.216242 3.821780 2.726719 2.105771 1.104207 2.180718 2.736289 4.151209 3.354804 2.619063 3.019511 5.166405 2.518074 4.197821 4.177409 5.489477 5.471417 3.324766 2.840521 6.028278 4.152087 3.789444 4.348999 0.000000 3.147886 4.303157 2.799316 2.092995 1.107404 2.174806 2.924132 4.192142 2.559869 3.308047 3.933302 4.687198 3.897573 3.392312 3.099466 4.409961 4.183843 4.824576 4.274808 4.740205 5.837608 5.405258 6.089451 1.780817 0.000000 4.381861 7.497429 2.100306 5.342698 3.876863 3.342989 1.106553 2.614024 6.080596 6.274356 2.184381 3.047105 6.063757 7.072731 6.149026 7.986887 7.178485 6.845545 5.678353 8.035281 7.205596 6.128867 6.875668 3.805609 3.691740 0.000000 3.961738 6.040673 2.127033 3.959319 2.520301 2.708627 1.103107 3.415037 4.730026 4.874734 2.186498 4.043982 4.823511 5.560302 5.109296 6.564887 6.182505 5.529329 4.810542 6.839000 6.106932 5.484214 6.087793 2.349038 2.201294 1.766551 0.000000 3.734943 7.774723 2.108296 5.801101 4.560014 3.300106 2.597978 1.106069 6.667817 6.537608 2.980355 2.193714 6.098953 7.938776 6.495117 8.899751 7.642116 7.074400 5.183516 8.772234 7.227920 5.409787 6.468739 4.600674 4.887785 2.498947 3.655976 0.000000 2.367815 6.828459 2.101620 4.975166 4.068335 2.545490 3.382740 1.102840 5.733878 5.688221 3.969975 2.177819 5.428875 7.113511 5.381466 8.020045 6.538621 6.628224 4.428632 7.776048 6.952015 4.913385 6.199778 4.400433 4.602468 3.657140 4.211670 1.791492 0.000000 4.345380 5.868663 2.822086 4.424999 3.266161 3.306184 2.203260 3.805844 5.716284 4.655796 1.104456 5.120419 3.814079 6.614890 6.337348 7.890311 7.657293 4.211871 3.448818 8.352026 4.243160 3.508598 3.909870 2.418268 3.767248 3.111046 2.561841 3.625468 4.206538 0.000000 4.740064 7.377545 2.802452 5.709142 4.408004 3.850450 2.198931 3.102948 6.885215 6.123426 1.104687 4.365623 5.317924 7.938052 7.208385 9.114902 8.486268 5.856327 4.605469 9.361871 5.737474 4.475598 5.076580 3.861611 4.797556 2.544402 3.108195 2.445614 3.653392 1.783948 0.000000 5.543731 7.372052 3.474397 5.725710 4.383370 4.390103 2.190140 4.267025 6.831337 6.174624 1.105422 5.273952 5.500004 7.635335 7.364332 8.797718 8.559439 5.785991 5.232651 9.215299 5.779078 5.247427 5.515306 3.658702 4.475800 2.517621 2.517663 3.824969 5.005239 1.791987 1.787817 0.000000 3.044185 7.531950 2.797033 5.347517 4.447572 3.152365 3.855254 2.183985 5.526795 6.499134 5.126503 1.103133 6.761846 6.797040 4.756444 7.335875 5.503015 8.032850 6.157845 6.774123 8.668515 6.980664 8.201451 5.157913 4.425528 3.707814 4.312324 3.104687 2.501548 5.598737 5.140278 5.941140 0.000000 4.191073 8.384697 2.792147 6.098893 4.874963 3.773287 3.170326 2.204604 6.451961 7.241880 4.412423 1.105687 7.313376 7.611956 5.944218 8.235463 6.724333 8.408855 6.737558 7.840822 8.906707 7.367546 8.433558 5.313121 4.676321 2.542921 3.734178 2.573628 3.107889 5.186106 4.391334 4.988799 1.792901 0.000000 4.220476 8.863006 3.466745 6.737240 5.689461 4.271115 4.295693 2.186881 7.138705 7.745619 5.251203 1.105376 7.712573 8.441863 6.468948 9.073068 7.277562 8.904796 6.868966 8.556333 9.295819 7.384260 8.604133 6.162424 5.776256 3.881539 5.066667 2.523343 2.532700 5.905001 4.914465 6.012016 1.789231 1.788576 0.000000 5.449751 2.599038 6.222909 2.706592 3.767550 5.114202 6.473322 7.537103 2.176056 2.897054 7.092453 8.056930 4.248407 1.093092 3.442490 2.181060 3.919839 4.717809 5.406452 3.445283 6.117707 6.664905 6.969102 4.139524 3.675596 7.334748 5.695896 8.311513 7.606435 6.502194 7.988282 7.539916 7.526550 8.198076 9.090063 0.000000 2.269191 4.378255 3.984003 2.684299 3.023753 2.809433 5.087855 4.617917 2.167827 3.800043 6.185353 4.724412 4.797475 3.438421 1.094457 3.922897 2.193114 6.127714 4.827317 3.453173 7.222594 6.162708 7.240626 4.097190 3.189370 5.683026 4.897837 5.681378 4.426828 5.989276 6.652837 7.048146 3.882340 5.232754 5.543853 4.333486 0.000000 6.849832 4.692319 7.819984 4.658693 5.630580 6.721183 8.172907 8.985498 3.436813 5.144417 9.085432 9.126064 6.609435 2.172373 3.924959 1.095765 3.439390 7.192024 7.627525 2.180984 8.599989 8.968887 9.402191 6.272644 5.252314 8.844339 7.350568 9.893404 9.073349 8.667240 9.972959 9.524547 8.381485 9.208042 10.117187 2.508194 5.018428 0.000000 4.728325 5.888537 6.178637 4.652709 5.160618 5.182743 7.114013 6.715573 3.435281 5.717374 8.390454 6.358277 6.990459 3.922704 2.172909 3.439731 1.095868 8.203130 7.242681 2.180063 9.435005 8.616834 9.621198 6.245504 4.914591 7.514335 6.737988 7.804275 6.631468 8.288462 8.933676 9.132563 5.331407 6.680376 7.083496 5.015579 2.523326 4.347994 0.000000 6.004293 2.794981 6.319383 3.836521 4.386480 5.515914 6.337953 7.567563 4.895285 2.689630 5.977364 8.753407 2.172525 4.976937 6.186226 6.316595 7.305923 1.095254 3.437841 7.367795 2.183630 3.918787 3.445743 3.769795 5.041640 7.425940 5.948173 7.915108 7.482370 4.941717 6.668443 6.365515 8.664158 9.036681 9.663572 4.231408 6.447422 6.690199 8.289155 0.000000 2.460071 3.792137 3.508662 2.986888 2.985306 2.643295 4.441615 4.137920 4.204889 2.786487 4.450569 5.387369 2.180812 5.374165 4.592559 6.593086 5.979188 3.443277 1.095450 6.855497 3.925341 2.180661 3.445481 2.996141 4.080679 5.412906 4.719542 4.650272 3.600264 3.750781 4.613047 5.451223 5.295947 6.075405 6.048581 5.512019 4.058979 7.508755 6.529622 4.339834 0.000000 6.582553 6.009108 7.806135 5.380390 6.163661 6.752563 8.437717 8.656978 3.924526 6.223668 9.626675 8.429803 7.696927 3.444399 3.446742 2.181579 2.181578 8.626190 8.363707 1.095839 9.997690 9.774630 10.517022 7.096877 5.739901 8.920678 7.780902 9.688041 8.687155 9.403927 10.370671 10.201098 7.493343 8.572819 9.281798 4.351083 4.361919 2.514266 2.515010 8.385931 7.915373 0.000000 7.156412 5.034811 7.092180 5.763155 5.892239 6.640813 6.958639 8.115360 7.054246 4.688654 6.056090 9.526620 3.446403 7.372205 8.207878 8.750337 9.464663 2.175315 3.925938 9.710501 1.095665 3.441342 2.181483 5.011742 6.672699 7.994787 6.865435 8.150579 7.986714 4.972296 6.467115 6.333090 9.690216 9.840714 10.293865 6.699397 8.224054 9.183588 10.366138 2.515612 5.020898 10.762817 0.000000 4.603242 5.631782 4.786859 5.234263 4.951279 4.557192 5.326766 5.093076 6.589112 4.734525 4.601645 6.589426 3.443388 7.641698 7.077559 8.946190 8.474554 3.919765 2.174391 9.320367 3.441650 1.095821 2.180250 4.479311 5.997111 6.209305 5.868128 5.070990 4.568284 3.834631 4.364316 5.462775 6.859810 7.243601 7.029875 7.570932 6.514509 9.790547 9.012113 5.013913 2.505526 10.392319 4.348797 0.000000 6.617527 6.110949 6.466150 6.292590 6.115478 6.268573 6.524093 7.085060 7.716358 5.441663 5.425068 8.611843 3.933399 8.440083 8.562990 9.834567 9.942600 3.442072 3.445714 10.519514 2.181904 2.181390 1.095905 5.299911 7.060968 7.460734 6.834942 6.925623 6.798405 4.460504 5.397134 5.900308 8.939027 9.070087 9.163771 8.041672 8.252203 10.487325 10.665756 4.352741 4.350844 11.608544 2.513980 2.514034 0.000000 C19H22N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:11,12,7,8,23,20,21,22,16,17,18,19,14,15,5,13,9,6,10,3,4,1,2/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:45O1O1NNCC3CCC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s3s5;s3;s3;s4;s2s4;s7;s8;s10;s9;s9;s14;s15;s13;s13;s16s17;s18;s19;s21s22;s5;s5;s7;s7;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2837469 0.2180639 0.1397366 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= 16653 NPrTT= 84804 LenC2= 14671 LenP2D= 45827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 266 266 266 266 266 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.401812393463 -995.146386195667 0.255426197796 -995.665244107977 -0.518857912311 -995.755646879508 -0.090402771531 -995.859938291512 -0.104291412004 -995.869678144590 -0.009739853078 -995.871133921698 -0.001455777107 -995.871517036661 -0.000383114964 -995.871585163900 -0.000068127238 -995.871735967687 -0.000150803788 -995.871734817751 0.000001149936 -995.871736372008 -0.000001554257 -995.871736420292 -0.000000048283 -995.871736489970 -0.000000069679 -995.871736495948 -0.000000005978 -995.871736496216 -0.000000000268 -995.871736496271 -0.000000000055 -995.871736496276 -0.000000000005 -995.871736496 18 9.907919554433e+02 -6.118149648343e+03 2.231593615170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368110. IVT= 248160 IEndB= 248160 NGot= 4160749568 MDV= 3450779759 LenX= 3450779759 LenY= 3450704242 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= 37675 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133182. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 4.69D+02 6.88D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.23D+02 2.27D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.48D-01 5.90D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.69D-04 8.99D-04. 86 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.32D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.80D-12 1.00D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 1.55D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.446 -11.526 224.320 -2.863 -28.210 156.896 481.724 -1.754 402.985 -3.263 -79.160 312.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3878.300S 2017-05-24T07:19:23.000+02:00 -18.73790 -18.72806 -14.04221 -14.03797 -10.00532 -9.99719 -9.95635 -9.95601 -9.94025 -9.93977 -9.92091 -9.91366 -9.91223 -9.91192 -9.91179 -9.90924 -9.90665 -9.90111 -9.90083 -9.90051 -9.90022 -9.89601 -9.89529 -0.95385 -0.94211 -0.86406 -0.85963 -0.78213 -0.76570 -0.71453 -0.69907 -0.69523 -0.67967 -0.67263 -0.66904 -0.65225 -0.59662 -0.58901 -0.58023 -0.55188 -0.54556 -0.53714 -0.50697 -0.49356 -0.47602 -0.47256 -0.45578 -0.44593 -0.43394 -0.43147 -0.41515 -0.40792 -0.40410 -0.39822 -0.39497 -0.39171 -0.38522 -0.37852 -0.37343 -0.36884 -0.36317 -0.35433 -0.34884 -0.34772 -0.34261 -0.33428 -0.32486 -0.32381 -0.32116 -0.31682 -0.31472 -0.31088 -0.30506 -0.29959 -0.29687 -0.23559 -0.23472 -0.23174 -0.22100 -0.21428 -0.21105 -0.20009 -0.19047 -0.06311 -0.04517 -0.03540 -0.03282 -0.02639 -0.00276 0.05963 0.06817 0.07042 0.08522 0.08766 0.08931 0.09138 0.09978 0.10143 0.10399 0.11154 0.11705 0.12593 0.12960 0.13508 0.13756 0.13947 0.14539 0.14735 0.15169 0.15210 0.16155 0.16714 0.17002 0.17136 0.17627 0.17790 0.18210 0.18771 0.19789 0.20564 0.20605 0.21801 0.22135 0.22729 0.23378 0.24022 0.24621 0.25221 0.25338 0.25802 0.26637 0.27049 0.27925 0.28083 0.28425 0.28532 0.28995 0.30306 0.30651 0.31126 0.31914 0.32502 0.33070 0.33343 0.34076 0.34716 0.35458 0.35923 0.36196 0.36362 0.36771 0.37132 0.37761 0.38337 0.39071 0.39428 0.39734 0.40245 0.40636 0.40784 0.41348 0.41806 0.42371 0.42921 0.43299 0.43836 0.44237 0.45047 0.45855 0.46321 0.46478 0.47019 0.48025 0.48515 0.49596 0.50864 0.52570 0.53264 0.54540 0.55427 0.56220 0.56798 0.58334 0.61014 0.61417 0.61793 0.62952 0.63962 0.64730 0.65224 0.65707 0.67030 0.69378 0.70339 0.71109 0.72765 0.73222 0.74680 0.75717 0.77320 0.78853 0.82069 0.84621 0.84962 0.87155 0.87656 0.89941 0.90235 0.91313 0.92005 0.92505 0.93374 0.94040 0.95326 0.95599 0.96956 0.98526 0.99237 0.99493 1.01269 1.03224 1.04467 1.05258 1.06429 1.08056 1.08247 1.08545 1.09275 1.10784 1.12426 1.12809 1.14322 1.15977 1.17499 1.18248 1.20262 1.21026 1.23515 1.25648 1.28479 1.30481 1.37145 1.38614 1.41636 1.43779 1.45357 1.51391 1.51965 1.56394 1.72663 1.79303 22.29146 22.34906 22.42176 22.49838 22.51211 22.52147 22.54347 22.55265 22.56839 22.58952 22.60274 22.62054 22.63617 22.65185 22.66468 22.67873 22.69393 22.77919 22.78435 31.50570 31.55584 41.57697 41.59640 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 O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.305343 -0.235159 -0.128552 -0.241349 -0.538403 0.291715 -0.379428 -0.349841 0.416111 0.073804 -0.644801 -0.658101 0.238623 -0.331472 -0.373248 -0.224212 -0.226498 -0.385961 -0.340965 -0.241116 -0.225801 -0.245490 -0.236245 0.267470 0.262275 0.225405 0.238077 0.205219 0.260180 0.237988 0.218559 0.220849 0.249131 0.205390 0.220355 0.260448 0.301059 0.225265 0.225675 0.258090 0.291024 0.226556 0.229998 0.232433 0.230286 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 O O N N C C C C C C C C C C C C C C C C C C C -0.305343 -0.235159 -0.128552 -0.241349 -0.008658 0.291715 0.084055 0.115558 0.416111 0.073804 0.032595 0.016774 0.238623 -0.071024 -0.072189 0.001053 -0.000824 -0.127871 -0.049941 -0.014560 0.004197 -0.013057 -0.005960 0.00000 1.67340083e+00 1.85525441e+00 1.77157732e+00 2.83445925e+02 -1.15262163e+01 2.24319597e+02 -2.86342090e+00 -2.82099412e+01 1.56895532e+02 -3.2251 -0.0006 0.0000 0.0004 3.8940 8.1855 17.0732 29.2620 35.2224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8645 29.2114 35.1242 45.4795 50.8692 54.1613 68.6828 85.1665 100.9070 117.1581 132.8002 143.3966 189.0727 191.1248 205.4867 225.6986 239.9114 251.3662 282.0030 314.7106 332.3819 352.6650 374.7934 406.5056 408.6327 426.9542 443.0840 477.3371 507.7174 521.3333 557.9238 586.9608 601.9838 612.7823 614.8882 659.0776 693.9918 701.6818 713.3409 722.8453 764.7901 769.6284 779.4205 790.9468 794.9116 811.0778 851.0682 866.5269 894.0313 929.5955 940.6768 941.8259 964.2364 979.9219 988.1051 988.9051 990.2881 997.9811 1007.4231 1015.4369 1022.4501 1027.8898 1067.6244 1071.3238 1079.1642 1080.2497 1082.7955 1097.4534 1136.0136 1164.5540 1170.9678 1172.7317 1186.1054 1191.5285 1209.9139 1229.8965 1251.9356 1260.1340 1297.4238 1317.5262 1320.8258 1328.3776 1344.3356 1359.2948 1369.2139 1376.8284 1380.4533 1385.9479 1394.0043 1410.9270 1430.7079 1438.7790 1443.6204 1458.4941 1467.0455 1469.4606 1478.7637 1480.3341 1481.5054 1482.9151 1497.3680 1562.6159 1585.2801 1590.0294 1594.8124 1607.8821 1610.3759 2985.0252 2985.1308 2986.3081 3003.0681 3008.6757 3054.7756 3062.1097 3069.1559 3085.7863 3085.8584 3092.5595 3102.2048 3124.7648 3124.9589 3134.7083 3137.2357 3145.9868 3153.4314 3154.5746 3163.4194 3165.9908 3177.7196 4.3370 4.5193 3.9216 3.7807 2.9580 4.7005 4.7184 3.4018 3.8834 5.7245 3.4164 4.5363 4.0909 2.1651 1.1764 2.5769 1.8654 4.7347 3.9077 2.9735 2.6641 4.2617 3.5111 2.8976 2.9064 2.8113 5.6267 3.3486 3.8520 3.8864 3.4590 3.5403 5.1964 6.3053 6.3555 5.8856 4.7526 2.1881 1.6035 3.5263 2.0067 2.4983 1.2018 1.5602 2.3516 4.1355 1.2518 1.2534 2.4544 1.4220 1.9425 1.5489 2.5969 1.3619 3.8938 3.8489 1.6056 1.4407 1.3303 2.9955 2.7725 2.1775 2.4478 2.1465 1.6338 1.7899 1.6662 1.7611 2.1126 2.8423 1.0516 1.0557 1.1419 1.1262 2.9112 2.2346 1.7053 2.3207 1.3064 1.3519 1.3350 1.3394 1.2583 1.2865 2.2874 7.5477 8.4503 1.2183 1.2081 2.0980 2.2103 2.2678 1.2023 1.1366 1.0450 1.0441 2.0235 1.1561 1.0823 2.0357 1.1049 10.0199 6.4071 6.4048 6.4845 5.8917 6.1164 1.0587 1.0370 1.0374 1.0643 1.0630 1.0987 1.0979 1.0997 1.0995 1.0989 1.1016 1.1021 1.0849 1.0850 1.0883 1.0899 1.0929 1.0944 1.0966 1.0982 1.1014 1.0973 0.0007 0.0023 0.0029 0.0046 0.0045 0.0081 0.0131 0.0145 0.0233 0.0463 0.0355 0.0550 0.0862 0.0466 0.0293 0.0773 0.0633 0.1763 0.1831 0.1735 0.1734 0.3123 0.2906 0.2821 0.2859 0.3019 0.6508 0.4495 0.5850 0.6223 0.6344 0.7186 1.1095 1.3950 1.4158 1.5063 1.3486 0.6347 0.4808 1.0856 0.6916 0.8719 0.4302 0.5751 0.8755 1.6029 0.5342 0.5545 1.1559 0.7240 1.0127 0.8095 1.4225 0.7705 2.2399 2.2176 0.9277 0.8454 0.7955 1.8198 1.7077 1.3555 1.6439 1.4515 1.1210 1.2306 1.1510 1.2497 1.6063 2.2711 0.8496 0.8554 0.9465 0.9421 2.5109 1.9916 1.5748 2.1712 1.2957 1.3827 1.3722 1.3925 1.3398 1.4005 2.5266 8.4299 9.4878 1.3788 1.3832 2.4607 2.6657 2.7660 1.4762 1.4245 1.3251 1.3284 2.6071 1.4926 1.3996 2.6375 1.4595 14.4151 9.4868 9.5403 9.7173 8.9742 9.3455 5.5581 5.4446 5.4507 5.6549 5.6696 6.0409 6.0655 6.1033 6.1684 6.1651 6.2077 6.2492 6.2414 6.2425 6.3009 6.3202 6.3732 6.4123 6.4294 6.4748 6.5045 6.5284 0.2921 1.2159 0.7003 0.2104 0.3139 2.5382 0.1397 0.7836 2.0812 0.7145 1.9925 8.5635 0.7827 0.5285 0.2724 1.4630 1.1743 0.7943 1.7024 3.7434 4.2455 12.4790 8.7213 0.2573 0.8237 4.5252 1.1535 1.6500 2.7827 11.2723 9.4407 16.3378 6.0104 0.7603 0.1233 14.6917 5.4772 37.9363 73.2543 14.0178 74.3037 10.5296 1.1810 21.9630 19.6262 1.6221 2.4562 3.5347 5.3493 3.0288 9.4669 20.5627 73.1795 1.1931 0.9000 0.7451 1.8737 1.3792 3.9519 3.9910 0.1165 17.2929 22.8611 12.3560 13.0125 2.7159 10.7964 16.2735 67.8824 15.7752 0.1771 0.1392 4.5431 4.3816 29.5963 90.6917 151.0943 50.2319 27.3766 14.5529 1.3230 32.8638 5.9881 8.3401 186.7850 0.2940 5.5215 14.3585 14.4519 54.6467 8.6669 7.0120 52.8406 10.6413 4.2660 11.7807 5.9876 19.3223 10.6595 70.1569 7.8523 171.1614 144.2377 89.1224 57.2410 7.2071 31.0107 19.3952 32.5842 14.6671 35.2099 32.2010 9.9988 1.9605 8.2609 18.7143 56.1952 37.5378 32.1781 0.3971 0.7492 10.1427 23.1804 8.1195 13.5972 17.2630 38.9222 26.4566 6.1639 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 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