Gaussian 09 GINC-KIMIK2032 CBGUSER 000282663 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2130999999997 0 1 AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7736.inp" -scrdir="/scratch/" chk=000282663.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282663 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 16 16 16 16 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 15.9949146 15.9949146 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 0 0 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 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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 18 18 19 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 16 24 17 25 16 17 8 8 13 14 29 21 10 11 12 28 13 16 14 17 15 18 19 20 21 30 22 31 32 33 34 35 36 37 23 23 38 39 26 40 41 27 42 43 44 45 46 47 48 49 1.3875 1.4637 1.3867 1.4637 1.2116 1.2141 1.2214 1.2235 1.4153 1.4133 1.019 1.4756 1.5154 1.5172 1.5237 1.1305 1.3622 1.4662 1.3634 1.4637 1.3977 1.4058 1.4867 1.4873 1.4035 1.0941 1.3983 1.0974 1.1093 1.1081 1.0949 1.108 1.1088 1.0949 1.403 1.3958 1.0904 1.0937 1.5142 1.1052 1.1042 1.5144 1.1043 1.1054 1.0973 1.1012 1.096 1.0968 1.101 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 16 17 13 13 14 5 5 6 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 7 7 10 7 7 11 12 12 21 1 1 3 2 2 4 12 12 22 13 13 13 32 32 33 14 14 14 35 35 36 8 8 15 18 18 23 21 21 22 1 1 1 26 26 40 2 2 2 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 14 29 29 6 21 21 11 12 28 12 28 28 13 16 16 14 17 17 15 18 18 10 19 19 11 20 20 21 30 30 3 10 10 4 11 11 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 23 23 23 38 38 22 39 39 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 117.2829 117.3178 121.7868 118.9583 119.0744 124.1437 118.0379 117.8182 112.1666 110.7857 107.9385 108.7265 108.543 108.5935 121.5128 113.4666 125.0185 121.2636 113.6404 125.091 121.2864 119.2064 119.5014 119.6928 115.0082 125.2965 119.8487 114.9664 125.1755 119.3146 121.0701 119.6151 120.2733 111.965 127.7561 120.0153 112.293 127.6849 120.6225 119.3635 120.0067 110.3342 110.7337 115.5149 104.1811 107.7077 107.7078 110.545 110.5103 115.4559 104.2444 107.8241 107.6133 119.0448 119.4949 121.4602 120.3703 119.7987 119.831 118.7258 120.0304 121.2437 109.6759 108.6209 100.9371 112.5611 113.3411 110.9965 109.6876 100.9431 108.6512 113.3641 112.5446 110.9468 111.7259 111.0127 111.5717 107.005 107.8987 107.3986 111.7693 110.9703 111.5048 107.081 107.9075 107.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 16 16 16 25 25 17 17 17 14 14 29 29 13 13 29 29 5 5 6 6 11 11 12 12 28 28 10 10 12 12 28 28 10 10 11 11 28 28 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 18 18 9 9 15 15 7 7 7 10 10 10 7 7 7 11 11 11 12 12 30 30 12 12 31 31 8 8 15 15 18 18 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 16 16 24 24 24 17 17 25 25 25 13 13 13 13 14 14 14 14 21 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 3 10 26 40 41 4 11 27 42 43 10 19 10 19 11 20 11 20 15 23 15 23 13 16 13 16 13 16 14 17 14 17 14 17 15 18 15 18 15 18 7 19 7 19 1 3 1 3 7 20 7 20 2 4 2 4 21 30 21 30 22 31 22 31 32 33 34 32 33 34 35 36 37 35 36 37 8 23 8 23 23 38 23 38 22 39 22 39 21 39 21 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 -3.8403 176.9543 -79.0162 44.3817 161.1388 2.3751 -178.5011 79.9067 -160.2137 -43.4979 -9.0347 170.4155 175.8944 -4.6554 8.5714 -170.371 -176.3633 4.6944 -178.9759 1.0743 1.1729 -178.7768 19.3613 -161.1355 -102.3374 77.1658 138.8884 -41.6084 -19.7893 160.9836 103.0802 -76.1469 -138.9621 41.8108 39.0436 -141.8352 -84.6534 94.4677 157.4208 -23.458 -6.0661 174.5444 174.4903 -4.8992 -168.9944 11.8735 10.4884 -168.6436 6.9468 -174.2262 -173.9185 4.9085 176.9215 -4.0372 -2.271 176.7703 179.7377 -0.3739 0.6191 -179.4925 -179.9158 -0.9015 -0.7787 178.2356 120.9208 -124.267 -1.512 -59.6645 55.1478 177.9027 117.6094 -127.5083 -5.1043 -61.2684 53.614 176.018 -179.9461 0.0027 0.1639 -179.8874 0.3062 -179.6452 -178.7017 1.3469 179.4767 -0.4291 -0.4719 179.6223 0.3148 -179.7806 -179.7338 0.1708 -50.5369 68.8238 -171.4202 -171.5856 -52.2249 67.5311 61.4106 -179.2287 -59.4727 51.0866 -68.3705 171.9646 -60.8883 179.6546 59.9897 172.171 52.7139 -66.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18209 LenP2D= 55787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.30D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00079 0.00261 0.00575 0.00673 0.00697 0.00772 0.00845 0.00849 0.01024 0.01255 0.01334 0.01442 0.01468 0.01524 0.01529 0.01651 0.01661 0.01859 0.01868 0.01935 0.01986 0.02048 0.02058 0.02077 0.02080 0.02099 0.02117 0.02129 0.05077 0.05098 0.05249 0.05576 0.05635 0.05655 0.05667 0.05709 0.05840 0.06059 0.06097 0.06388 0.06733 0.07251 0.07268 0.07370 0.07410 0.10158 0.11612 0.11687 0.13767 0.13781 0.15391 0.15748 0.15861 0.15948 0.15961 0.15997 0.15999 0.16000 0.16000 0.16001 0.16002 0.16009 0.16012 0.16019 0.16021 0.16033 0.16093 0.16204 0.20252 0.21704 0.21991 0.22096 0.23142 0.23451 0.23575 0.23682 0.24499 0.24762 0.24952 0.24984 0.24993 0.25001 0.25007 0.25077 0.25124 0.25491 0.27069 0.29153 0.29980 0.30238 0.30908 0.30915 0.31108 0.31446 0.32621 0.32638 0.32730 0.32787 0.33096 0.33104 0.33217 0.33230 0.33318 0.33558 0.33618 0.33725 0.33887 0.33989 0.34030 0.34105 0.34122 0.34169 0.34210 0.34239 0.34370 0.34422 0.34766 0.35552 0.36472 0.36694 0.38363 0.40824 0.41163 0.41656 0.41899 0.43391 0.44489 0.45101 0.45545 0.46039 0.46488 0.47921 0.48706 0.50003 0.63317 0.72615 0.73687 0.94166 0.97521 0.98931 RFO step: Lambda=-2.46195835D-09. 1 2 3 0.00153944 0.00000132 0.00000000 0.00000070 0.00000001 0.00000001 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 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 A83 A84 A85 A86 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 2.66221 2.82592 2.66256 2.82567 2.38726 2.38879 2.44209 2.44560 2.65417 2.65273 1.92868 2.80037 2.89847 2.90382 2.91415 2.08517 2.61371 2.78165 2.61438 2.77991 2.66977 2.67947 2.86095 2.86121 2.66544 2.06624 2.67255 2.06758 2.07987 2.08435 2.08954 2.08446 2.07969 2.08961 2.66955 2.66284 2.06895 2.06533 2.89426 2.08604 2.08308 2.89429 2.08309 2.08598 2.08618 2.08347 2.09011 2.08621 2.08348 2.09012 2.01805 2.01876 2.17855 2.04762 2.04781 2.15616 2.06383 2.06320 1.94988 1.94144 1.89154 1.93068 1.88931 1.85742 2.10826 1.98446 2.18996 2.10587 1.98747 2.18938 2.10241 2.10662 2.07410 2.06309 1.99035 2.22948 2.06370 1.99018 2.22901 2.08410 2.12439 2.07468 2.12559 2.00487 2.15268 2.12388 2.00556 2.15368 2.11105 2.07186 2.10027 1.93875 1.93574 1.93682 1.85264 1.90131 1.89608 1.93621 1.93819 1.93639 1.85276 1.89609 1.90174 2.07096 2.07700 2.13523 2.10431 2.09128 2.08759 2.05758 2.08998 2.13562 1.93653 1.89425 1.80734 1.94029 1.95612 1.92426 1.93651 1.80750 1.89438 1.95582 1.94041 1.92418 1.93829 1.93066 1.91503 1.90194 1.88850 1.88822 1.93819 1.93074 1.91514 1.90184 1.88841 1.88833 -0.03839 3.11261 -1.46927 0.66753 2.71221 0.03685 -3.11634 1.47440 -2.70734 -0.66262 -0.19909 2.92004 3.09221 -0.07185 0.19358 -2.92387 -3.09773 0.06801 -3.13914 0.00179 0.00317 -3.13907 0.41077 -2.76326 -1.75623 1.35293 2.49083 -0.68319 -0.41585 2.75672 1.75717 -1.35344 -2.49724 0.67533 0.96319 -2.18993 -1.21464 1.91542 3.02007 -0.13305 -0.13189 3.03565 3.04616 -0.06948 -3.09993 0.05123 0.00745 -3.12457 0.14194 -3.02753 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0.00018 0.00019 -0.00013 -0.00007 -0.00008 -0.00002 -0.00011 -0.00009 -0.00016 -0.00014 0.00009 0.00012 0.00003 0.00007 -0.00007 -0.00005 -0.00002 0.00001 0.00023 0.00025 0.00022 0.00026 0.00028 0.00025 0.00025 0.00026 0.00025 0.00019 0.00020 0.00019 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00000 -0.00037 -0.00033 -0.00039 -0.00040 -0.00036 -0.00042 -0.00038 -0.00034 -0.00040 0.00025 0.00021 0.00025 0.00026 0.00022 0.00026 0.00027 0.00023 0.00027 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00010 -0.00001 0.00005 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00003 0.00004 0.00007 -0.00013 -0.00014 -0.00016 0.00014 0.00019 0.00004 0.00008 -0.00007 -0.00014 0.00003 -0.00004 0.00007 0.00010 0.00009 0.00012 -0.00022 -0.00014 -0.00023 -0.00016 -0.00016 -0.00008 0.00028 0.00027 0.00021 0.00021 0.00024 0.00024 0.00192 0.00205 0.00191 0.00204 0.00185 0.00197 0.00003 -0.00002 -0.00006 -0.00011 0.00026 0.00023 0.00034 0.00031 -0.00014 -0.00006 -0.00015 -0.00007 -0.00008 -0.00006 -0.00008 -0.00006 0.00017 0.00026 0.00005 0.00013 -0.00015 -0.00011 -0.00003 0.00002 -0.00007 -0.00006 -0.00007 -0.00002 -0.00001 -0.00002 0.00014 0.00015 0.00014 0.00006 0.00007 0.00006 0.00000 -0.00003 -0.00009 -0.00012 0.00000 -0.00005 -0.00005 -0.00009 -0.00003 0.00001 0.00000 0.00004 0.00002 -0.00002 0.00006 0.00002 -0.00044 -0.00041 -0.00048 -0.00049 -0.00046 -0.00052 -0.00045 -0.00042 -0.00049 0.00029 0.00026 0.00030 0.00031 0.00028 0.00032 0.00033 0.00029 0.00034 2.66224 2.82591 2.66258 2.82568 2.38727 2.38879 2.44208 2.44561 2.65415 2.65274 1.92868 2.80040 2.89850 2.90376 2.91413 2.08518 2.61371 2.78162 2.61438 2.77991 2.66978 2.67945 2.86096 2.86122 2.66542 2.06625 2.67255 2.06758 2.07986 2.08435 2.08954 2.08446 2.07969 2.08961 2.66955 2.66284 2.06895 2.06533 2.89426 2.08604 2.08308 2.89429 2.08309 2.08598 2.08618 2.08347 2.09011 2.08621 2.08348 2.09013 2.01805 2.01874 2.17856 2.04762 2.04781 2.15617 2.06383 2.06319 1.94992 1.94135 1.89153 1.93073 1.88934 1.85741 2.10827 1.98444 2.18997 2.10592 1.98740 2.18940 2.10237 2.10664 2.07412 2.06311 1.99034 2.22948 2.06370 1.99017 2.22901 2.08407 2.12441 2.07470 2.12557 2.00488 2.15269 2.12389 2.00557 2.15366 2.11105 2.07186 2.10027 1.93873 1.93574 1.93681 1.85266 1.90132 1.89608 1.93621 1.93818 1.93638 1.85278 1.89609 1.90174 2.07095 2.07699 2.13525 2.10430 2.09129 2.08760 2.05757 2.08999 2.13562 1.93657 1.89428 1.80732 1.94028 1.95610 1.92425 1.93655 1.80747 1.89439 1.95581 1.94041 1.92418 1.93833 1.93063 1.91501 1.90196 1.88853 1.88819 1.93821 1.93073 1.91511 1.90186 1.88842 1.88831 -0.03838 3.11259 -1.46925 0.66757 2.71225 0.03689 -3.11628 1.47427 -2.70749 -0.66278 -0.19895 2.92022 3.09224 -0.07177 0.19351 -2.92401 -3.09770 0.06797 -3.13907 0.00190 0.00326 -3.13896 0.41055 -2.76340 -1.75646 1.35278 2.49068 -0.68327 -0.41558 2.75699 1.75738 -1.35324 -2.49700 0.67557 0.96511 -2.18789 -1.21273 1.91746 3.02192 -0.13108 -0.13187 3.03562 3.04611 -0.06959 -3.09967 0.05146 0.00779 -3.12426 0.14179 -3.02760 -3.03457 0.07922 3.10109 -0.05229 -0.00779 3.12201 3.12970 -0.01486 -0.00069 3.13793 -3.13198 0.00552 -0.00161 3.13589 2.25282 -1.97436 0.13489 -0.91376 1.14224 -3.03169 1.96246 -2.26463 -0.14684 -1.15232 0.90378 3.02157 -3.13973 0.00251 0.00475 -3.13620 0.00220 -3.13827 -3.13524 0.00748 3.14031 -0.00272 -0.00193 3.13822 -0.00043 -3.14054 3.14004 -0.00007 -0.98252 1.13174 -3.06960 -3.09240 -0.97814 1.10371 1.02846 -3.14046 -1.05862 0.98178 -1.13234 3.06873 -1.02920 3.13987 1.05775 3.09188 0.97776 -1.10436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.011300 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.967874e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 15 15 18 18 19 19 19 20 20 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 16 24 17 25 16 17 8 8 13 14 29 21 10 11 12 28 13 16 14 17 15 18 19 20 21 30 22 31 32 33 34 35 36 37 23 23 38 39 26 40 41 27 42 43 44 45 46 47 48 49 1.4088 1.4954 1.409 1.4953 1.2633 1.2641 1.2923 1.2942 1.4045 1.4038 1.0206 1.4819 1.5338 1.5366 1.5421 1.1034 1.3831 1.472 1.3835 1.4711 1.4128 1.4179 1.5139 1.5141 1.4105 1.0934 1.4143 1.0941 1.1006 1.103 1.1057 1.1031 1.1005 1.1058 1.4127 1.4091 1.0948 1.0929 1.5316 1.1039 1.1023 1.5316 1.1023 1.1039 1.104 1.1025 1.106 1.104 1.1025 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 A86 16 17 13 13 14 5 5 6 10 10 10 11 11 12 9 9 13 9 9 14 9 9 15 7 7 10 7 7 11 12 12 21 1 1 3 2 2 4 12 12 22 13 13 13 32 32 33 14 14 14 35 35 36 8 8 15 18 18 23 21 21 22 1 1 1 26 26 40 2 2 2 27 27 42 24 24 24 44 44 45 25 25 25 47 47 48 1 2 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 24 25 14 29 29 6 21 21 11 12 28 12 28 28 13 16 16 14 17 17 15 18 18 10 19 19 11 20 20 21 30 30 3 10 10 4 11 11 22 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 23 23 23 38 38 22 39 39 26 40 41 40 41 41 27 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.6256 115.6662 124.8215 117.32 117.3311 123.539 118.2486 118.2124 111.7201 111.2366 108.3774 110.6199 108.2494 106.4222 120.7945 113.701 125.4754 120.6575 113.8737 125.4423 120.4592 120.7006 118.837 118.2066 114.0387 127.7399 118.2413 114.0289 127.7127 119.4104 121.7188 118.8706 121.7875 114.8706 123.3396 121.6891 114.9104 123.397 120.9542 118.7086 120.3368 111.0822 110.9098 110.9715 106.1487 108.9368 108.6373 110.9368 111.0502 110.9468 106.1555 108.6377 108.9615 118.6571 119.0032 122.3396 120.568 119.8217 119.6103 117.8906 119.747 122.3623 110.9549 108.5327 103.5528 111.1707 112.0773 110.2522 110.9541 103.5619 108.5402 112.0604 111.1775 110.2473 111.056 110.6185 109.723 108.9732 108.2033 108.1869 111.05 110.6232 109.7295 108.9672 108.198 108.1931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 16 16 16 25 25 17 17 17 14 14 29 29 13 13 29 29 5 5 6 6 11 11 12 12 28 28 10 10 12 12 28 28 10 10 11 11 28 28 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 18 18 9 9 15 15 7 7 7 10 10 10 7 7 7 11 11 11 12 12 30 30 12 12 31 31 8 8 15 15 18 18 38 38 1 1 1 40 40 40 41 41 41 2 2 2 42 42 42 43 43 1 1 1 1 1 2 2 2 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 16 16 24 24 24 17 17 25 25 25 13 13 13 13 14 14 14 14 21 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 10 26 40 41 4 11 27 42 43 10 19 10 19 11 20 11 20 15 23 15 23 13 16 13 16 13 16 14 17 14 17 14 17 15 18 15 18 15 18 7 19 7 19 1 3 1 3 7 20 7 20 2 4 2 4 21 30 21 30 22 31 22 31 32 33 34 32 33 34 35 36 37 35 36 37 8 23 8 23 23 38 23 38 22 39 22 39 21 39 21 39 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 -2.1995 178.3393 -84.1827 38.2465 155.3984 2.1111 -178.5534 84.4768 -155.1194 -37.9652 -11.4069 167.3057 177.1705 -4.1169 11.0913 -167.5251 -177.487 3.8966 -179.8597 0.1027 0.1818 -179.8557 23.5352 -158.323 -100.6247 77.5172 142.7143 -39.1439 -23.8265 157.9483 100.6786 -77.5466 -143.0814 38.6934 55.1868 -125.4739 -69.5936 109.7457 173.0374 -7.6233 -7.557 173.9298 174.5324 -3.9808 -177.6131 2.9352 0.4269 -179.0248 8.1325 -173.4649 -173.8596 4.5429 177.6844 -2.9929 -0.4416 178.8811 179.309 -0.8659 -0.0424 179.7826 -179.4405 0.3227 -0.0906 179.6725 129.0811 -113.1189 7.7326 -52.3535 65.4464 -173.702 112.4326 -129.7621 -8.421 -66.0266 51.7787 173.1198 -179.8929 0.146 0.2771 -179.6841 0.126 -179.8072 -179.6333 0.4335 179.928 -0.1564 -0.111 179.8046 -0.0253 -179.9386 179.908 -0.0053 -56.2691 64.8675 -175.848 -177.1534 -56.0168 63.2677 58.9526 -179.9109 -60.6263 56.2352 -64.8928 175.8079 -58.9868 179.8852 60.586 177.133 56.0049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2130999999997 AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.215875 0.000000 2.255672 6.412821 0.000000 6.442596 2.254174 5.027172 0.000000 7.097139 8.006245 7.018435 7.464998 0.000000 5.716392 7.219903 6.185606 7.032730 2.160207 0.000000 4.195509 4.189360 4.798667 4.805351 6.859290 5.136877 0.000000 6.040224 7.093155 6.072493 6.632279 1.221438 1.223519 5.653650 0.000000 3.714943 3.726931 2.854576 2.847987 6.101798 5.122468 2.859128 5.028117 0.000000 2.365767 4.869559 2.406943 4.297704 6.356637 5.003651 2.401803 5.199145 1.515392 0.000000 4.878242 2.367603 4.290374 2.406069 6.664369 5.588047 2.402947 5.587265 1.517192 2.516588 0.000000 4.284016 4.304354 3.340592 3.232824 4.731778 4.128401 3.741087 3.762544 1.523726 2.501398 2.471439 0.000000 2.780813 5.049993 3.632676 5.068933 6.665325 4.964251 1.415330 5.450339 2.511936 1.362171 2.843058 3.427439 0.000000 5.060174 2.779012 5.058787 3.639504 6.945307 5.533589 1.413289 5.806341 2.511496 2.840817 1.363363 3.401060 2.471411 0.000000 4.367175 5.100682 4.043761 4.456471 3.573755 2.731862 3.751589 2.481506 2.546983 2.928222 3.265065 1.397660 3.462608 3.739253 0.000000 1.387482 6.101775 1.211607 5.117471 6.707712 5.540147 3.785450 5.645812 2.493169 1.466242 3.807581 3.155426 2.509503 4.292411 3.596294 0.000000 6.115081 1.386730 5.105064 1.214057 7.269378 6.540348 3.783476 6.329602 2.495084 3.806075 1.463740 3.111148 4.291450 2.509134 4.124785 4.905748 0.000000 5.307746 4.606791 3.863348 3.013359 4.948709 4.940536 5.050719 4.252669 2.527569 3.714221 3.334344 1.405830 4.773433 4.485616 2.421776 4.082329 3.386888 0.000000 2.593292 6.455093 4.267920 6.540044 7.271552 5.376140 2.447992 6.079177 3.916952 2.531056 4.318389 4.703157 1.486738 3.771631 4.493274 3.064372 5.764225 6.056260 0.000000 6.472118 2.587204 6.527105 4.276352 7.771157 6.377741 2.446216 6.697450 3.916967 4.316923 2.531243 4.666197 3.772142 1.487320 4.911134 5.766398 3.063450 5.607579 4.861948 0.000000 5.432077 6.015347 5.015475 5.273530 2.315931 2.315012 5.067728 1.475556 3.827817 4.285372 4.493223 2.417444 4.821379 4.995742 1.403484 4.744060 5.107833 2.777139 5.727240 6.015170 0.000000 6.211321 5.611079 4.875269 4.141885 4.138052 4.722178 6.090923 3.759414 3.821818 4.857640 4.549723 2.436014 5.832646 5.578161 2.806435 5.123429 4.543244 1.398280 7.016143 6.597433 2.408080 0.000000 6.275006 6.255984 5.384954 5.163273 2.744255 3.577297 6.111674 2.486768 4.343452 5.100783 5.038487 2.820085 5.865489 5.805330 2.448135 5.412487 5.301222 2.424237 6.888339 6.788426 1.402959 1.395789 0.000000 1.463739 8.515111 2.682487 7.509531 7.765671 6.594683 5.658865 6.837200 4.915940 3.724269 6.201751 5.328188 4.243936 6.493373 5.418820 2.435059 7.339097 6.139462 3.898329 7.919318 6.284562 6.913349 6.986452 0.000000 8.515879 1.463662 7.477244 2.677812 8.876029 8.349519 5.652717 8.085309 4.928214 6.193295 3.725317 5.348611 6.482965 4.242293 6.222292 7.324847 2.434809 5.317914 7.901023 3.892501 6.962076 6.177930 6.959661 9.752282 0.000000 2.434758 9.060967 3.152830 7.905565 6.933280 6.047946 6.354952 6.170176 5.343863 4.358011 6.740703 5.323668 4.986510 7.128393 5.205072 3.113448 7.826442 5.981091 4.750777 8.580488 5.757435 6.465911 6.369189 1.514249 10.258330 0.000000 9.122870 2.435019 8.011260 3.152016 8.279479 8.070646 6.344100 7.658019 5.424350 6.798271 4.376135 5.419646 7.154973 4.959493 6.147913 7.905950 3.122327 5.162541 8.600552 4.653132 6.595851 5.702158 6.409301 10.332940 1.514428 10.635245 0.000000 3.965162 3.960252 2.521065 2.558375 6.870874 6.091354 3.773041 5.875108 1.130510 2.151688 2.161214 2.167554 3.319803 3.327109 3.427883 2.606264 2.621835 2.616744 4.627142 4.637803 4.564616 4.000796 4.809896 4.963122 4.958854 5.461130 5.550408 0.000000 4.791619 4.787217 5.690653 5.698207 7.286878 5.412606 1.018967 6.094846 3.873492 3.312680 3.314515 4.663749 2.106651 2.106014 4.486563 4.607844 4.606766 5.988838 2.579353 2.578773 5.715850 6.954491 6.851697 6.232990 6.228306 6.951797 6.921744 4.788592 0.000000 3.982642 5.321591 4.228858 5.035118 3.894613 2.413865 3.079132 2.682011 2.777694 2.667060 3.339550 2.174581 2.790694 3.420395 1.094076 3.485334 4.475067 3.422758 3.640219 4.577644 2.164345 3.900307 3.431658 5.155420 6.586661 5.068843 6.651933 3.811250 3.673563 0.000000 5.659035 4.402121 3.906315 2.416163 6.025219 6.014881 5.442240 5.349846 2.713366 4.033136 3.420629 2.166506 5.181599 4.727333 3.413057 4.324832 3.135090 1.097435 6.518275 5.800021 3.874381 2.166653 3.417462 6.436767 4.932736 6.425595 4.899671 2.362345 6.425133 4.328172 0.000000 2.349021 7.132351 4.263764 7.040217 6.669829 4.776032 3.193999 5.530047 4.266242 2.867323 4.897777 4.735367 2.141731 4.477413 4.285182 3.092566 6.346456 6.065848 1.109260 5.625756 5.354167 6.857731 6.564963 3.485656 8.569529 4.066660 9.125051 5.012171 3.339511 3.395024 6.657018 0.000000 2.300416 6.955218 4.087370 6.882811 8.131681 6.323988 3.217627 6.955773 4.306203 2.846259 4.826394 5.260241 2.145837 4.419856 5.249615 2.982294 6.203051 6.526565 1.108058 5.531756 6.504854 7.568534 7.570945 3.418166 8.362214 4.551893 9.179318 4.781978 3.410195 4.516170 6.857036 1.749426 0.000000 3.655941 6.731570 5.346771 7.149613 7.758222 5.731053 2.573754 6.571146 4.703319 3.456176 4.812156 5.487026 2.193487 3.976448 5.171779 4.144965 6.244894 6.873800 1.094850 4.779301 6.367625 7.807792 7.601779 4.888090 8.189896 5.729167 8.916619 5.481036 2.258358 4.217303 7.358166 1.779872 1.778900 0.000000 6.965332 2.325706 6.853957 4.197296 8.732300 7.411840 3.172420 7.666464 4.328502 4.812598 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AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.307186 0.000000 2.335708 6.410272 0.000000 6.409921 2.335455 4.876636 0.000000 7.723960 7.959835 7.257434 7.435618 0.000000 6.479695 6.937468 6.545282 6.859921 2.278801 0.000000 4.270207 4.268264 4.798709 4.798885 6.815536 4.938201 0.000000 6.646700 6.940817 6.291334 6.509315 1.292298 1.294158 5.525483 0.000000 3.792212 3.796411 2.805318 2.811350 6.197905 5.156561 2.838332 5.052831 0.000000 2.428105 4.945766 2.409695 4.266568 6.570093 5.220619 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1.412664 1.409113 0.000000 1.495411 8.579464 2.735195 7.423210 8.512192 7.525193 5.763390 7.564208 4.973377 3.788767 6.259382 5.457704 4.365578 6.586457 5.900510 2.458288 7.359094 5.986667 4.129462 8.017598 6.760987 6.843662 7.212115 0.000000 8.578195 1.495282 7.423163 2.734590 8.805525 8.058484 5.761322 7.916301 4.978219 6.258141 3.788657 5.453225 6.583568 4.365083 6.137905 7.358963 2.458879 5.702484 8.011840 4.128491 6.937608 6.571073 7.157515 9.765768 0.000000 2.494028 9.305151 3.290683 8.030147 7.856774 7.145489 6.468337 7.076462 5.536268 4.488331 6.934580 5.602842 5.095654 7.302409 5.834457 3.213453 8.031763 5.984819 4.863642 8.761570 6.404692 6.548055 6.757427 1.531575 10.476926 0.000000 9.310175 2.493924 8.033089 3.294574 8.219644 7.780721 6.472981 7.504892 5.546317 6.940147 4.491868 5.603521 7.308247 5.098107 6.110831 8.037000 3.216945 5.667840 8.766989 4.860438 6.620595 6.229858 6.697134 10.481532 1.531592 11.004615 0.000000 3.986256 3.987647 2.471325 2.472234 6.952115 6.135250 3.755895 5.891452 1.103424 2.153430 2.154238 2.134889 3.345866 3.347299 3.430485 2.615626 2.616382 2.587394 4.706977 4.709632 4.570944 3.998958 4.828949 4.951272 4.952064 5.610146 5.614691 0.000000 4.866128 4.864040 5.700657 5.700799 7.205437 5.146508 1.020615 5.929920 3.854782 3.301476 3.301700 4.646684 2.080903 2.080338 4.376341 4.607974 4.606334 6.044973 2.536004 2.535184 5.621379 6.999453 6.837539 6.353498 6.351203 7.047929 7.052589 4.773771 0.000000 4.657859 5.076935 4.541973 4.839322 3.955449 2.409527 2.909825 2.671188 2.798046 2.919690 3.151027 2.194495 2.930513 3.150864 1.093410 3.918166 4.255772 3.443173 3.912133 4.228581 2.162016 3.919583 3.447499 5.891407 6.341517 5.919634 6.429487 3.837221 3.476988 0.000000 5.392598 4.981239 3.346964 2.895314 6.091834 6.077330 5.534636 5.365254 2.755272 3.926393 3.730597 2.167482 5.161915 5.016365 3.423121 4.025511 3.651120 1.094116 6.477491 6.250792 3.883425 2.181808 3.443289 6.018388 5.526803 6.168842 5.629801 2.310820 6.529719 4.346008 0.000000 2.473367 7.281203 4.335662 7.079524 7.060427 5.276088 3.243625 5.902681 4.335341 2.911475 4.978994 4.835862 2.168443 4.546537 4.561680 3.124301 6.432743 6.046820 1.100617 5.675291 5.601508 6.864714 6.688686 3.674127 8.728399 4.121896 9.365849 5.057279 3.373358 3.878562 6.542602 0.000000 2.576635 6.971137 4.453080 6.914960 8.487043 6.668999 3.145464 7.262125 4.431048 2.984431 4.849139 5.420549 2.168080 4.361301 5.509214 3.234566 6.224400 6.619843 1.102989 5.388114 6.753001 7.687642 7.763457 3.798502 8.394925 4.805355 9.291230 4.945039 3.255101 4.878603 6.878141 1.761599 0.000000 3.850838 6.740629 5.490612 7.112345 7.725782 5.650873 2.499239 6.493144 4.692440 3.479131 4.770683 5.438700 2.170939 3.891853 5.123401 4.234053 6.209692 6.800928 1.105737 4.634646 6.288217 7.714785 7.510061 5.182614 8.231584 5.854139 8.969941 5.509675 2.128462 4.223984 7.284088 1.795523 1.794091 0.000000 6.978496 2.577532 6.924539 4.457373 8.640694 7.004760 3.140533 7.460114 4.437416 4.851956 2.988363 5.413198 4.358798 2.168587 5.647913 6.232505 3.237839 6.467318 5.381195 1.103050 6.842599 7.538857 7.720915 8.405800 3.797831 9.291869 4.801167 4.954139 3.246342 5.186123 6.632669 6.321165 5.748747 5.220884 0.000000 7.282308 2.471183 7.074456 4.330669 7.264457 5.746310 3.246311 6.171984 4.332753 4.977153 2.907818 4.816394 4.548629 2.168096 4.742469 6.431663 3.119292 5.845544 5.679473 1.100526 5.716440 6.664628 6.624071 8.728942 3.672756 9.354943 4.116615 5.053917 3.379111 4.301744 6.236710 6.420012 6.329536 5.494318 1.761653 0.000000 6.746709 3.850170 7.114304 5.490157 7.831552 5.924661 2.499237 6.638480 4.692096 4.771470 3.478825 5.423085 3.893543 2.170780 5.219611 6.213826 4.232708 6.681658 4.637168 1.105775 6.343105 7.592876 7.462199 8.238737 5.181716 8.963764 5.849732 5.512151 2.128706 4.471620 7.106615 5.488276 5.235339 4.194762 1.794175 1.795755 0.000000 6.997347 6.656246 5.160693 4.858394 4.853125 5.775350 7.159639 4.660256 4.749221 5.764586 5.619399 3.452001 6.841806 6.719204 3.921652 5.808968 5.533273 2.176882 8.030381 7.824660 3.414482 1.094842 2.169983 7.462041 7.038221 7.107629 6.605881 4.673233 8.049627 5.014420 2.511355 7.845845 8.627630 8.754457 8.409205 7.561318 8.583817 0.000000 7.434997 7.381682 6.262121 6.229854 2.440222 3.981128 7.097756 2.695897 5.494749 6.221619 6.196131 3.952697 6.914177 6.886608 3.453033 6.493972 6.454460 3.456254 7.895295 7.844920 2.173069 2.197451 1.092928 8.049256 7.990760 7.442151 7.376014 5.905677 7.773827 4.330118 4.365920 7.548192 8.728410 8.406562 8.682097 7.479444 8.354561 2.535248 0.000000 2.122308 8.482738 2.410176 7.127585 8.974708 8.130368 6.165139 8.044289 4.967952 4.009512 6.288101 5.525347 4.820301 6.799547 6.206537 2.578851 7.219378 5.861606 4.835411 8.248963 7.077128 6.787364 7.361779 1.103884 9.557236 2.187568 10.313779 4.700990 6.857938 6.341307 5.696080 4.547803 4.434230 5.921697 8.535565 8.940879 8.594931 7.291431 8.221723 0.000000 2.055225 9.236173 3.734255 8.248459 9.351456 8.209832 6.157697 8.376652 5.776505 4.459805 6.935289 6.387615 4.775853 7.103010 6.760761 3.289516 8.091930 7.015754 4.222363 8.456401 7.669715 7.900693 8.215485 1.102320 10.466705 2.197712 11.267694 5.794178 6.616339 6.619634 7.049753 3.791424 3.680642 5.182337 8.799522 9.254580 8.573005 8.548216 9.051924 1.809998 0.000000 9.232563 2.055241 8.247438 3.732518 9.653763 8.764137 6.153062 8.736913 5.779653 6.931565 4.458690 6.381921 7.096765 4.774395 6.995149 8.089916 3.289200 6.740642 8.445987 4.222353 7.845506 7.632636 8.160148 10.465065 1.102323 11.261408 2.197520 5.793723 6.611246 7.074413 6.576075 9.248867 8.784828 8.560018 3.678597 3.794372 5.183016 8.129315 8.992067 10.277261 11.091768 0.000000 8.478444 2.122270 7.126304 2.407008 9.238902 8.599436 6.160572 8.358462 4.970674 6.284141 4.007768 5.520440 6.793162 4.818693 6.419830 7.216748 2.578174 5.587541 8.238714 4.835497 7.237009 6.528685 7.312038 9.554842 1.103855 10.308015 2.187646 4.699926 6.853107 6.738021 5.204136 8.937119 8.518762 8.582792 4.437142 4.546223 5.922218 6.882993 8.168778 9.226039 10.275991 1.809922 0.000000 2.735002 9.543134 3.988182 8.469215 7.521847 6.677908 6.340849 6.750475 5.818685 4.659212 7.125416 5.809038 5.007051 7.315620 5.779615 3.622923 8.335807 6.353676 4.552434 8.714411 6.297620 6.830849 6.816859 2.186182 10.794546 1.103961 11.278555 6.088301 6.794586 5.711897 6.702297 3.640405 4.619322 5.424583 9.331396 9.306253 8.792955 7.485454 7.451594 3.107055 2.550829 11.549955 10.733403 0.000000 2.795747 8.843241 2.812964 7.410746 7.105774 6.632027 6.372940 6.389841 5.049624 4.257463 6.526355 4.890845 5.072559 7.048333 5.171513 3.016286 7.520341 5.097665 5.141184 8.538938 5.617598 5.558466 5.817214 2.179574 9.942184 1.102525 10.358582 5.086273 7.052813 5.433720 5.299518 4.441489 5.243999 6.149938 9.103974 9.024470 8.838875 6.061051 6.476073 2.512444 3.108800 10.794604 9.757102 1.796035 0.000000 3.447668 10.299944 4.086467 8.920970 8.707476 8.136762 7.546521 8.014223 6.535836 5.531437 7.959394 6.587562 6.162800 8.369881 6.863743 4.187274 9.002454 6.835560 5.868823 9.834080 7.351159 7.331087 7.588879 2.170804 11.429002 1.106039 11.964634 6.507636 8.118731 6.998145 6.938890 5.123805 5.708063 6.845441 10.331234 10.436883 10.044403 7.779670 8.204403 2.546673 2.542158 12.225149 11.199317 1.790230 1.788882 0.000000 9.550397 2.734577 8.472721 3.992680 7.913544 7.379187 6.347814 7.214872 5.829677 7.132915 4.663672 5.809816 7.324476 5.010293 6.069377 8.342693 3.626592 6.043147 8.724003 4.547662 6.524898 6.512564 6.753236 10.800815 2.186133 11.279216 1.103975 6.093653 6.801828 6.259453 6.188630 9.320019 9.336116 8.804190 4.611355 3.634534 5.418011 6.989315 7.381020 10.740757 11.558375 2.550721 3.107055 11.449243 10.658225 12.283101 0.000000 8.851467 2.795943 7.415391 2.819432 7.459442 7.234637 6.380706 6.807704 5.062169 6.535433 4.262700 4.894389 7.058381 5.076454 5.447219 7.528358 3.021204 4.771760 8.549788 5.137913 5.835677 5.229981 5.758020 9.949162 2.179654 10.361148 1.102532 5.092921 7.060624 5.923130 4.746240 9.041473 9.107888 8.851427 5.241646 4.433416 6.144970 5.542544 6.411374 9.764580 10.803165 3.108719 2.512552 10.660703 9.642430 11.295301 1.795985 0.000000 10.303958 3.447591 8.923815 4.089797 9.094675 8.795112 7.550124 8.461186 6.545557 7.964142 5.534450 6.589219 8.374412 6.164748 7.141446 9.007003 4.190390 6.512826 9.837675 5.865810 7.574325 7.001109 7.528843 11.432867 2.170907 11.964846 1.106045 6.511747 8.122268 7.507835 6.380418 10.446837 10.327874 10.048447 5.703671 5.119613 6.841328 7.245756 8.137462 11.204166 12.230300 2.541770 2.547047 12.282815 11.293472 12.897469 1.790186 1.788963 0.000000 0.1963298 0.1465764 0.1149105 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= 304 305 305 305 306 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18051 LenP2D= 55017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.88D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 298 299 301 302 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1295.68628734393 -1295.77706348865 -0.090776144722 -1292.85910645364 2.917957035009 -1296.08652853943 -3.227422085791 -1296.22684954272 -0.140321003287 -1295.99877903866 0.228070504055 -1296.31912921312 -0.320350174457 -1296.34993709361 -0.030807880492 -1296.35512332219 -0.005186228581 -1296.35685367415 -0.001730351953 -1296.35689256157 -0.000038887425 -1296.35690565420 -0.000013092631 -1296.35700049951 -0.000094845306 -1296.35694503215 0.000055467362 -1296.35701212366 -0.000067091513 -1296.35701190518 0.000000218480 -1296.35701304275 -0.000001137569 -1296.35701343983 -0.000000397086 -1296.35701349384 -0.000000054008 -1296.35701349576 -0.000000001920 -1296.35701349592 -0.000000000159 -1296.35701349600 -0.000000000083 -1296.35701350 22 1.291859355659e+03 -8.207205466595e+03 3.030264780414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 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. -7.05013011e-01 2.05290968e+00 6.34842824e-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 49 8 8 8 8 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 0.002719619 0.004633361 0.015154600 -0.003742043 0.007525476 0.013783873 -0.007151542 -0.021749108 -0.070424452 0.008920430 -0.026666917 -0.067115173 -0.002889358 -0.095574644 -0.001652321 0.028097028 0.055980231 0.070681399 0.000275205 -0.007938735 -0.016265079 -0.020395326 0.032101125 -0.055662408 0.002949269 0.007424492 -0.014605482 -0.006577852 -0.004360298 -0.014726369 0.005087490 -0.003303457 -0.014860863 0.000488545 0.004659614 -0.008827625 -0.009754634 0.006587623 0.017794138 0.008967879 0.006870300 0.019438280 0.003459085 0.000398681 0.010448922 -0.000663355 0.019158638 0.056925834 -0.001532691 0.023734371 0.055028921 -0.003813752 0.002651336 -0.011570729 0.021448914 0.003639131 0.005510141 -0.021551794 0.003262193 0.004515074 -0.003376648 0.006047605 -0.008602375 -0.003318185 -0.004169382 -0.006820279 0.001181760 -0.014089216 0.004773965 0.004354636 0.007983458 0.000872716 -0.003766328 0.008057727 -0.000050339 0.000765392 -0.010182080 -0.004282135 -0.001645038 -0.010130933 -0.003780089 -0.000983179 -0.006936085 0.013071182 -0.000124542 0.000807266 -0.000410976 0.000571841 -0.001003688 -0.000309896 0.002107045 -0.000217309 0.002490031 -0.002733492 0.003512177 0.000318979 -0.002391626 -0.001760052 0.002854512 -0.008180012 0.002166103 0.005164518 0.001749632 -0.001616612 0.002684557 0.003149576 0.003575611 0.000620042 0.007946937 0.001711365 0.005747105 -0.000782529 -0.001959857 -0.002196683 0.000577869 0.000158025 0.001220369 0.003029106 -0.000907208 -0.000190954 0.005174296 -0.001826553 -0.004688415 -0.004941320 -0.002004521 -0.004892350 -0.002968814 -0.000761853 -0.000164118 0.000788648 0.000717660 0.005532784 -0.001109906 0.000800959 -0.001874404 0.006123024 0.000624930 -0.002020235 -0.001110606 0.001195688 0.005623225 0.001387656 0.000389693 -0.001803001 -0.005816312 0.000783668 -0.002458416 0.095574644 0.017729868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.39068491999 -1296.39072294798 -0.000038027991 -1296.39089937667 -0.000176428690 -1296.39089890839 0.000000468273 -1296.39089644282 0.000002465575 -1296.39089979716 -0.000003354340 -1296.39090383173 -0.000004034571 -1296.39090418941 -0.000000357677 -1296.39090419057 -0.000000001164 -1296.39090419102 -0.000000000452 -1296.39090419109 -0.000000000073 -1296.39090419111 -0.000000000020 -1296.39090419 12 1.290314082382e+03 -8.118292563362e+03 2.986898918544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 939524096 MDV= 939321443 LenX= 939321443 LenY= 939222406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798667 -18.797974 -18.790454 -18.790151 -18.749085 -18.748340 -14.200903 -14.065617 -10.022131 -10.021366 -9.981155 -9.980916 -9.963756 -9.954568 -9.953730 -9.926265 -9.925397 -9.925382 -9.925306 -9.925210 -9.922891 -9.919733 -9.916555 -9.915245 -9.914833 -9.892361 -9.891209 -1.098657 -0.995966 -0.995297 -0.942783 -0.918274 -0.917587 -0.913344 -0.806928 -0.763472 -0.760809 -0.726120 -0.703027 -0.699453 -0.688099 -0.674638 -0.660743 -0.632717 -0.613858 -0.600378 -0.598461 -0.569720 -0.556418 -0.543520 -0.520554 -0.495919 -0.487926 -0.482434 -0.477739 -0.458072 -0.457117 -0.449107 -0.442545 -0.430685 -0.429968 -0.422778 -0.417587 -0.409289 -0.406722 -0.399397 -0.397723 -0.392225 -0.390015 -0.387681 -0.383144 -0.379279 -0.374964 -0.367601 -0.357189 -0.355754 -0.348638 -0.342212 -0.340547 -0.336042 -0.332583 -0.329311 -0.323886 -0.322708 -0.314626 -0.311379 -0.288694 -0.287762 -0.259953 -0.252201 -0.249423 -0.247920 -0.247526 -0.241431 -0.231537 -0.228621 -0.222951 -0.222211 -0.191137 -0.127852 -0.096512 -0.051165 -0.049860 -0.030775 0.027089 0.031772 0.032821 0.052341 0.056611 0.066548 0.080717 0.083664 0.088461 0.093640 0.097080 0.103036 0.105377 0.106557 0.120176 0.127527 0.130538 0.135320 0.137027 0.138285 0.141027 0.150523 0.153634 0.156761 0.158631 0.158909 0.160694 0.167507 0.170252 0.171778 0.173880 0.188163 0.192566 0.194453 0.196871 0.200643 0.201504 0.204749 0.213822 0.216361 0.216726 0.225606 0.229228 0.238378 0.245309 0.247490 0.248852 0.253330 0.253913 0.266227 0.266803 0.273261 0.275787 0.281114 0.282560 0.285507 0.290785 0.294582 0.299738 0.306355 0.316285 0.319517 0.321526 0.326978 0.331807 0.335069 0.342612 0.345608 0.347972 0.350009 0.357419 0.372852 0.376272 0.381930 0.388329 0.390631 0.391755 0.398941 0.403725 0.409178 0.414539 0.416165 0.429067 0.437530 0.439876 0.449024 0.465365 0.476965 0.486816 0.489214 0.497556 0.503527 0.507643 0.510742 0.521182 0.523482 0.527829 0.542322 0.547550 0.553618 0.565505 0.570431 0.575827 0.580393 0.607436 0.610886 0.628136 0.641127 0.648018 0.661235 0.682203 0.685176 0.691870 0.706262 0.716554 0.733206 0.745098 0.755798 0.765766 0.771366 0.777528 0.787516 0.803772 0.810420 0.825987 0.837535 0.848051 0.854598 0.857866 0.864410 0.878114 0.886885 0.906036 0.907814 0.920914 0.935100 0.942344 0.949652 0.955048 0.958109 0.970459 0.993127 1.017727 1.036829 1.042651 1.044849 1.057919 1.070897 1.073916 1.076396 1.081614 1.082736 1.087260 1.097825 1.102273 1.102897 1.106832 1.123177 1.130599 1.135367 1.140668 1.168252 1.170694 1.181751 1.217265 1.244350 1.273182 1.284013 1.303462 1.306751 1.359883 1.365250 1.386306 1.394832 1.423041 1.477002 1.540638 1.563057 1.724081 1.742169 1.755666 1.776761 1.780489 22.273159 22.407562 22.422742 22.493532 22.495880 22.552680 22.580868 22.594125 22.595859 22.616656 22.617982 22.624142 22.638345 22.662477 22.703419 22.707360 22.726135 22.738023 22.782464 31.356517 31.494989 41.458164 41.532277 41.537919 41.563883 41.577371 41.581167 29.115819 29.115827 29.116865 29.116988 29.116873 29.116883 22.046875 22.044162 15.955551 15.955451 15.956196 15.956163 15.953954 15.959730 15.959729 15.954054 15.955120 15.954451 15.954262 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AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000282663 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H22N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2130999999997 0 1 AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27967.inp" -scrdir="/scratch/" chk=000282663-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000282663 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 16 16 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000325 0.000060 0.071432 0.024603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154718e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2544.6886768511 314 736 314 99 99 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 49 49 49 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 0 352.2130999999997 AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.307186 0.000000 2.335708 6.410272 0.000000 6.409921 2.335455 4.876636 0.000000 7.723960 7.959835 7.257435 7.435618 0.000000 6.479695 6.937468 6.545282 6.859922 2.278801 0.000000 4.270207 4.268263 4.798709 4.798885 6.815536 4.938201 0.000000 6.646700 6.940816 6.291335 6.509316 1.292299 1.294157 5.525483 0.000000 3.792212 3.796411 2.805318 2.811350 6.197906 5.156562 2.838331 5.052832 0.000000 2.428105 4.945765 2.409696 4.266568 6.570093 5.220619 2.392081 5.363652 1.533802 0.000000 4.946710 2.428011 4.265918 2.410209 6.664086 5.418736 2.392168 5.488643 1.536637 2.541309 0.000000 4.438556 4.431314 3.242209 3.242362 4.819621 4.184381 3.723686 3.785513 1.542104 2.538530 2.531475 0.000000 2.871201 5.139799 3.684359 5.070741 6.795192 5.053005 1.404523 5.523263 2.537267 1.383113 2.870333 3.456892 0.000000 5.142152 2.870748 5.071048 3.684892 6.878063 5.246973 1.403763 5.636084 2.538357 2.870291 1.383472 3.448646 2.488958 0.000000 4.814796 5.027599 4.178690 4.350650 3.649452 2.771827 3.654580 2.488021 2.565711 3.075188 3.188558 1.412783 3.532715 3.624741 0.000000 1.408783 6.163417 1.263283 5.062055 7.072413 5.989850 3.786827 5.982298 2.516813 1.471987 3.832627 3.201474 2.538279 4.325630 3.859798 0.000000 6.162734 1.408967 5.061469 1.264095 7.248328 6.327561 3.785140 6.205016 2.520917 3.831583 1.471063 3.195533 4.323587 2.537390 4.039795 4.926462 0.000000 5.245671 4.999816 3.510970 3.270149 5.019066 5.009088 5.101546 4.271195 2.573184 3.676242 3.552440 1.417913 4.777890 4.682635 2.436966 3.943821 3.723168 0.000000 2.757059 6.548068 4.427681 6.569166 7.488812 5.600132 2.448898 6.256388 3.985666 2.601611 4.364107 4.776141 1.513949 3.783760 4.647481 3.165136 5.813617 6.065012 0.000000 6.552665 2.756360 6.571132 4.427506 7.630019 5.932154 2.448255 6.444704 3.986952 4.364758 2.601754 4.762920 3.784302 1.514089 4.780261 5.817229 3.164114 5.917484 4.831999 0.000000 5.858176 6.005275 5.100977 5.223204 2.383025 2.384132 4.991346 1.481890 3.857294 4.404133 4.469327 2.437730 4.876453 4.928730 1.410488 4.967710 5.086260 2.789340 5.854357 5.935317 0.000000 6.223751 5.995342 4.587166 4.388179 4.187905 4.801115 6.133624 3.774268 3.878902 4.852705 4.748586 2.464434 5.846069 5.758076 2.826859 5.044595 4.855757 1.414252 7.033226 6.888533 2.417348 0.000000 6.509635 6.458882 5.301814 5.269885 2.780173 3.655925 6.106742 2.494321 4.402227 5.168278 5.142786 2.860181 5.906009 5.879334 2.473230 5.498807 5.459829 2.452075 6.960628 6.913504 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6.135250 3.755895 5.891452 1.103424 2.153430 2.154238 2.134889 3.345866 3.347299 3.430485 2.615626 2.616383 2.587393 4.706977 4.709632 4.570944 3.998957 4.828949 4.951272 4.952063 5.610146 5.614691 0.000000 4.866128 4.864040 5.700657 5.700800 7.205437 5.146508 1.020615 5.929920 3.854782 3.301476 3.301700 4.646684 2.080903 2.080338 4.376341 4.607974 4.606334 6.044972 2.536003 2.535184 5.621378 6.999453 6.837539 6.353497 6.351203 7.047928 7.052590 4.773771 0.000000 4.657859 5.076934 4.541974 4.839322 3.955449 2.409528 2.909825 2.671188 2.798047 2.919690 3.151027 2.194495 2.930514 3.150864 1.093409 3.918166 4.255772 3.443172 3.912133 4.228581 2.162015 3.919582 3.447499 5.891408 6.341517 5.919634 6.429488 3.837221 3.476988 0.000000 5.392597 4.981239 3.346964 2.895314 6.091835 6.077330 5.534636 5.365254 2.755273 3.926394 3.730597 2.167482 5.161915 5.016366 3.423121 4.025510 3.651121 1.094117 6.477492 6.250793 3.883426 2.181808 3.443290 6.018388 5.526804 6.168842 5.629801 2.310820 6.529719 4.346008 0.000000 2.473368 7.281202 4.335661 7.079524 7.060427 5.276088 3.243624 5.902681 4.335341 2.911474 4.978994 4.835862 2.168443 4.546537 4.561680 3.124301 6.432743 6.046820 1.100617 5.675291 5.601507 6.864714 6.688686 3.674127 8.728398 4.121896 9.365849 5.057279 3.373358 3.878562 6.542602 0.000000 2.576636 6.971136 4.453079 6.914960 8.487043 6.668999 3.145463 7.262124 4.431048 2.984430 4.849139 5.420549 2.168080 4.361300 5.509214 3.234566 6.224400 6.619842 1.102989 5.388114 6.753000 7.687641 7.763457 3.798502 8.394924 4.805355 9.291231 4.945039 3.255100 4.878604 6.878141 1.761598 0.000000 3.850838 6.740628 5.490612 7.112345 7.725782 5.650873 2.499238 6.493144 4.692440 3.479130 4.770683 5.438700 2.170939 3.891852 5.123401 4.234053 6.209691 6.800927 1.105737 4.634646 6.288217 7.714785 7.510060 5.182614 8.231583 5.854138 8.969941 5.509674 2.128462 4.223984 7.284088 1.795523 1.794090 0.000000 6.978496 2.577531 6.924538 4.457373 8.640694 7.004761 3.140533 7.460114 4.437416 4.851955 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6.719204 3.921652 5.808968 5.533273 2.176883 8.030382 7.824660 3.414482 1.094842 2.169983 7.462042 7.038220 7.107629 6.605881 4.673234 8.049627 5.014420 2.511355 7.845845 8.627630 8.754456 8.409205 7.561317 8.583817 0.000000 7.434996 7.381682 6.262121 6.229854 2.440223 3.981128 7.097755 2.695898 5.494749 6.221618 6.196131 3.952696 6.914177 6.886608 3.453032 6.493971 6.454460 3.456254 7.895295 7.844920 2.173070 2.197450 1.092927 8.049256 7.990760 7.442150 7.376014 5.905676 7.773826 4.330117 4.365920 7.548192 8.728409 8.406561 8.682096 7.479444 8.354561 2.535247 0.000000 2.122307 8.482737 2.410175 7.127584 8.974708 8.130367 6.165138 8.044289 4.967952 4.009512 6.288101 5.525347 4.820300 6.799546 6.206537 2.578851 7.219378 5.861606 4.835411 8.248962 7.077128 6.787363 7.361779 1.103884 9.557236 2.187568 10.313779 4.700990 6.857938 6.341306 5.696080 4.547803 4.434230 5.921697 8.535564 8.940878 8.594931 7.291431 8.221722 0.000000 2.055226 9.236173 3.734256 8.248460 9.351457 8.209833 6.157697 8.376652 5.776505 4.459805 6.935290 6.387616 4.775853 7.103010 6.760762 3.289517 8.091931 7.015755 4.222364 8.456402 7.669716 7.900693 8.215485 1.102320 10.466705 2.197713 11.267695 5.794178 6.616339 6.619635 7.049753 3.791425 3.680642 5.182337 8.799522 9.254580 8.573006 8.548218 9.051924 1.809998 0.000000 9.232562 2.055241 8.247438 3.732518 9.653763 8.764137 6.153062 8.736913 5.779653 6.931564 4.458689 6.381921 7.096764 4.774395 6.995149 8.089915 3.289200 6.740642 8.445986 4.222352 7.845506 7.632636 8.160149 10.465065 1.102324 11.261408 2.197521 5.793722 6.611246 7.074412 6.576075 9.248866 8.784827 8.560017 3.678596 3.794372 5.183016 8.129315 8.992067 10.277260 11.091768 0.000000 8.478444 2.122270 7.126304 2.407008 9.238902 8.599436 6.160572 8.358462 4.970674 6.284141 4.007768 5.520439 6.793162 4.818693 6.419830 7.216748 2.578174 5.587541 8.238714 4.835497 7.237009 6.528685 7.312038 9.554841 1.103854 10.308015 2.187646 4.699925 6.853107 6.738021 5.204136 8.937118 8.518762 8.582791 4.437143 4.546223 5.922218 6.882993 8.168778 9.226039 10.275991 1.809923 0.000000 2.735001 9.543133 3.988182 8.469215 7.521847 6.677908 6.340849 6.750475 5.818684 4.659211 7.125416 5.809038 5.007052 7.315619 5.779615 3.622922 8.335807 6.353676 4.552434 8.714411 6.297620 6.830848 6.816859 2.186182 10.794545 1.103961 11.278555 6.088301 6.794585 5.711897 6.702297 3.640405 4.619322 5.424583 9.331395 9.306253 8.792955 7.485454 7.451593 3.107055 2.550829 11.549955 10.733403 0.000000 2.795746 8.843240 2.812964 7.410745 7.105774 6.632027 6.372939 6.389842 5.049623 4.257463 6.526355 4.890845 5.072559 7.048332 5.171513 3.016285 7.520340 5.097665 5.141185 8.538937 5.617598 5.558466 5.817214 2.179574 9.942183 1.102524 10.358582 5.086272 7.052812 5.433720 5.299518 4.441489 5.243999 6.149938 9.103973 9.024470 8.838875 6.061051 6.476072 2.512444 3.108801 10.794603 9.757101 1.796035 0.000000 3.447668 10.299944 4.086467 8.920970 8.707476 8.136762 7.546520 8.014224 6.535836 5.531437 7.959395 6.587563 6.162801 8.369881 6.863742 4.187274 9.002454 6.835560 5.868823 9.834080 7.351160 7.331087 7.588879 2.170805 11.429002 1.106040 11.964634 6.507636 8.118730 6.998145 6.938890 5.123805 5.708063 6.845442 10.331234 10.436883 10.044403 7.779670 8.204402 2.546674 2.542159 12.225149 11.199317 1.790230 1.788882 0.000000 9.550398 2.734578 8.472721 3.992680 7.913544 7.379187 6.347814 7.214872 5.829678 7.132916 4.663672 5.809816 7.324475 5.010294 6.069377 8.342692 3.626591 6.043147 8.724003 4.547662 6.524898 6.512565 6.753236 10.800815 2.186133 11.279216 1.103976 6.093653 6.801828 6.259453 6.188631 9.320019 9.336116 8.804190 4.611355 3.634535 5.418010 6.989315 7.381020 10.740757 11.558376 2.550722 3.107055 11.449243 10.658225 12.283102 0.000000 8.851467 2.795943 7.415391 2.819433 7.459442 7.234637 6.380706 6.807704 5.062170 6.535433 4.262699 4.894389 7.058381 5.076454 5.447219 7.528358 3.021203 4.771760 8.549788 5.137913 5.835677 5.229981 5.758021 9.949162 2.179653 10.361147 1.102532 5.092921 7.060624 5.923129 4.746241 9.041472 9.107888 8.851426 5.241646 4.433416 6.144970 5.542544 6.411374 9.764580 10.803166 3.108719 2.512552 10.660702 9.642430 11.295301 1.795985 0.000000 10.303958 3.447592 8.923815 4.089798 9.094676 8.795113 7.550124 8.461186 6.545557 7.964143 5.534450 6.589220 8.374413 6.164749 7.141447 9.007003 4.190390 6.512826 9.837675 5.865811 7.574326 7.001109 7.528844 11.432867 2.170907 11.964846 1.106045 6.511747 8.122269 7.507835 6.380419 10.446837 10.327874 10.048447 5.703671 5.119613 6.841329 7.245756 8.137462 11.204166 12.230301 2.541771 2.547047 12.282815 11.293472 12.897470 1.790187 1.788963 0.000000 C19H22N2O6 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 0 352.2130999999997 AuxInfo=1/0/N:26,27,19,20,24,25,22,18,23,15,13,14,12,21,10,11,9,16,17,7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(11,12)(15,16)(18,19)(22,23)(24,25)(26,27)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,22.1,23.1,24.1,25.1/rA:49OOO1O1O1O1NNCC3C3C3C3C3C3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s6;;s9;s9;s9;s7s10;s7s11;s12;s1s3s10;s2s4s11;s12;s13;s14;s8s15;s18;s21s22;s1;s2;s24;s25;s9;s7;s15;s18;s19;s19;s19;s20;s20;s20;s22;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1963298 0.1465764 0.1149105 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= 21321 NPrTT= 109444 LenC2= 18051 LenP2D= 55017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 5.88D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 299 300 300 301 302 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1295.69941403488 -1295.78203235157 -0.082618316696 -1293.78226675079 1.999765600785 -1296.07208353843 -2.289816787641 -1296.24396935236 -0.171885813932 -1296.32372655713 -0.079757204765 -1296.34008748531 -0.016360928180 -1296.38036634479 -0.040278859479 -1296.39015901641 -0.009792671623 -1296.39070204159 -0.000543025176 -1296.39085761702 -0.000155575432 -1296.39087308443 -0.000015467408 -1296.39087686766 -0.000003783235 -1296.39087504979 0.000001817874 -1296.39087416999 0.000000879799 -1296.39087607233 -0.000001902346 -1296.39088242132 -0.000006348990 -1296.39088299850 -0.000000577179 -1296.39088300930 -0.000000010797 -1296.39088301007 -0.000000000769 -1296.39088301019 -0.000000000119 -1296.39088301029 -0.000000000100 -1296.39088301 22 1.290314426184e+03 -8.118293272666e+03 2.986899286621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 402653184 MDV= 402450011 LenX= 402450011 LenY= 402350974 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 7.85D+02 1.45D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 6.27D+02 9.80D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.57D+00 1.03D-01. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 9.57D-04 2.36D-03. 101 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.61D-07 3.76D-05. 10 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.39D-11 3.24D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 3.54D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.634 0.078 235.148 -6.316 -16.912 255.621 398.679 -1.607 445.512 -28.567 -64.193 655.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11347S 2018-03-30T21:04:13.000+02:00 -18.79866 -18.79796 -18.79045 -18.79015 -18.74907 -18.74835 -14.20090 -14.06561 -10.02213 -10.02137 -9.98114 -9.98092 -9.96375 -9.95457 -9.95373 -9.92626 -9.92539 -9.92538 -9.92530 -9.92522 -9.92289 -9.91973 -9.91655 -9.91525 -9.91484 -9.89236 -9.89121 -1.09865 -0.99596 -0.99530 -0.94278 -0.91827 -0.91759 -0.91334 -0.80692 -0.76347 -0.76081 -0.72612 -0.70302 -0.69945 -0.68810 -0.67464 -0.66074 -0.63271 -0.61385 -0.60037 -0.59846 -0.56972 -0.55641 -0.54352 -0.52055 -0.49592 -0.48792 -0.48243 -0.47774 -0.45807 -0.45712 -0.44910 -0.44254 -0.43068 -0.42997 -0.42278 -0.41758 -0.40929 -0.40672 -0.39940 -0.39773 -0.39222 -0.39002 -0.38768 -0.38315 -0.37928 -0.37497 -0.36760 -0.35719 -0.35576 -0.34864 -0.34221 -0.34055 -0.33604 -0.33258 -0.32931 -0.32388 -0.32271 -0.31463 -0.31138 -0.28869 -0.28776 -0.25995 -0.25220 -0.24942 -0.24792 -0.24753 -0.24143 -0.23154 -0.22862 -0.22294 -0.22221 -0.19114 -0.12785 -0.09652 -0.05116 -0.04985 -0.03077 0.02710 0.03177 0.03281 0.05235 0.05662 0.06655 0.08072 0.08366 0.08847 0.09363 0.09708 0.10304 0.10538 0.10656 0.12018 0.12753 0.13055 0.13532 0.13703 0.13828 0.14104 0.15052 0.15364 0.15676 0.15864 0.15892 0.16069 0.16751 0.17026 0.17178 0.17387 0.18817 0.19256 0.19445 0.19688 0.20065 0.20150 0.20475 0.21384 0.21636 0.21672 0.22559 0.22924 0.23837 0.24530 0.24749 0.24886 0.25337 0.25389 0.26625 0.26683 0.27327 0.27580 0.28110 0.28258 0.28551 0.29078 0.29459 0.29977 0.30638 0.31629 0.31953 0.32152 0.32698 0.33180 0.33508 0.34261 0.34561 0.34795 0.35001 0.35740 0.37283 0.37628 0.38194 0.38833 0.39061 0.39173 0.39893 0.40372 0.40917 0.41455 0.41618 0.42902 0.43752 0.43988 0.44900 0.46533 0.47696 0.48685 0.48923 0.49753 0.50352 0.50765 0.51076 0.52116 0.52348 0.52782 0.54230 0.54754 0.55363 0.56551 0.57040 0.57582 0.58040 0.60740 0.61089 0.62811 0.64113 0.64800 0.66126 0.68215 0.68516 0.69185 0.70626 0.71658 0.73320 0.74512 0.75580 0.76577 0.77134 0.77757 0.78756 0.80381 0.81042 0.82599 0.83753 0.84806 0.85461 0.85786 0.86443 0.87811 0.88689 0.90605 0.90783 0.92092 0.93510 0.94234 0.94965 0.95506 0.95810 0.97044 0.99313 1.01773 1.03683 1.04265 1.04485 1.05794 1.07090 1.07390 1.07639 1.08162 1.08274 1.08726 1.09785 1.10228 1.10291 1.10684 1.12319 1.13061 1.13538 1.14066 1.16826 1.17070 1.18176 1.21725 1.24438 1.27318 1.28401 1.30347 1.30674 1.35988 1.36525 1.38632 1.39483 1.42303 1.47700 1.54064 1.56308 1.72407 1.74215 1.75567 1.77676 1.78048 22.27316 22.40757 22.42274 22.49354 22.49588 22.55268 22.58087 22.59413 22.59586 22.61666 22.61799 22.62414 22.63835 22.66248 22.70342 22.70737 22.72614 22.73803 22.78247 31.35653 31.49500 41.45817 41.53229 41.53793 41.56389 41.57737 41.58117 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 49 O O O O 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 -0.299225 -0.298741 -0.264092 -0.271308 -0.213078 -0.221485 -0.459860 0.013509 -0.436816 0.096235 0.113037 0.584890 0.238226 0.236464 -0.519376 0.133477 0.138508 -0.417302 -0.760709 -0.758615 0.386263 -0.190071 -0.398034 -0.256269 -0.256549 -0.666660 -0.666530 0.302070 0.294219 0.286700 0.259739 0.270435 0.263834 0.194695 0.263765 0.269398 0.194817 0.235982 0.284001 0.237146 0.216266 0.216493 0.237254 0.221082 0.257001 0.216108 0.220865 0.255949 0.216291 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 O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.299225 -0.298741 -0.264092 -0.271308 -0.213078 -0.221485 -0.165642 0.013509 -0.134746 0.096235 0.113037 0.584890 0.238226 0.236464 -0.232677 0.133477 0.138508 -0.157563 -0.031745 -0.030634 0.386263 0.045911 -0.114033 0.197143 0.197198 0.027532 0.026575 0.00000 3.16859396e-01 -2.16321908e+00 8.22866680e-01 2.74634201e+02 7.76836385e-02 2.35147899e+02 -6.31552526e+00 -1.69120889e+01 2.55621065e+02 -10.3822 -6.6434 -0.0002 0.0006 0.0007 1.9608 6.3508 20.7436 27.9155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.9390 20.6681 27.9082 37.6896 46.3897 53.3089 56.6552 67.7874 84.2997 86.9883 87.4466 99.4441 112.9549 123.9423 139.8806 155.8826 158.9290 168.9381 207.8580 211.5028 213.7049 234.3724 241.0843 286.8866 292.1915 320.1121 326.1803 327.2025 338.4905 353.1049 365.8051 383.6497 419.0492 427.0760 430.7566 463.1830 504.8946 514.7943 559.0749 578.2437 583.1891 598.7804 600.6014 637.1254 644.4627 660.4712 688.9744 706.2284 711.7343 733.1605 736.3997 748.9270 751.6578 780.2697 811.5690 812.9767 818.8677 820.0176 855.1961 906.0210 927.7743 950.4507 973.3910 982.1751 988.4806 991.4838 999.2251 1013.2027 1031.5313 1035.0736 1036.7735 1042.4109 1079.6522 1089.9257 1094.2475 1095.0841 1115.7766 1141.2581 1151.6036 1152.6492 1174.9557 1196.1792 1214.2246 1221.8575 1234.7906 1268.6794 1278.1546 1278.9504 1295.0992 1318.4183 1325.1181 1328.9225 1357.2620 1361.6866 1364.9318 1388.4327 1389.7515 1404.9258 1407.7179 1410.3984 1437.9101 1443.7962 1446.6593 1452.9777 1454.4265 1461.3344 1462.0248 1465.1094 1472.4838 1473.8293 1475.8602 1484.8509 1484.9669 1574.6610 1577.8094 1589.2500 1610.3375 1630.8388 1652.3837 2991.6422 2991.7778 2992.9483 2993.4819 3028.4579 3028.5748 3039.5600 3084.6768 3084.9187 3085.3295 3085.8213 3092.1264 3092.4067 3111.0070 3111.5941 3116.9525 3117.2183 3147.2234 3169.4779 3174.3654 3186.8081 3551.4890 6.7046 4.3208 4.8044 3.3393 3.2829 4.9644 5.7171 5.1665 5.1005 4.9846 4.4298 3.0291 2.8950 1.2169 1.1376 3.5659 5.1427 2.6948 4.1192 1.4470 2.1772 1.8670 3.6419 4.0962 4.5446 2.7456 3.3659 3.3751 6.2369 5.8745 4.1169 8.8996 3.2432 3.5610 3.5203 6.4111 7.4137 5.0645 4.4118 2.2099 5.3112 4.1400 1.8472 4.8157 5.4010 6.9775 2.0514 7.2947 8.2951 3.2121 4.3801 3.5562 5.5940 8.0970 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