Gaussian 09 GINC-KIMIK2035 CBGUSER 000254313 EM64L-G09RevD.01 14-Feb-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 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5681.inp" -scrdir="/scratch/" chk=000254313.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 000254313 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 15 15 15 16 17 17 17 18 18 18 14 17 13 14 16 6 7 13 8 9 16 19 20 11 21 12 22 11 12 14 23 24 15 25 26 27 28 18 29 30 31 32 33 1.3775 1.4715 1.2131 1.2122 1.2073 1.4409 1.4788 1.4293 1.4094 1.4112 1.5282 1.119 1.1165 1.3914 1.0951 1.3935 1.0864 1.406 1.4024 1.4774 1.0957 1.0949 1.4996 1.0979 1.0991 1.1058 1.1012 1.5131 1.1036 1.1038 1.0967 1.0987 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 7 5 5 8 5 5 5 16 16 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 2 2 5 1 1 3 13 13 13 25 25 26 4 4 7 1 1 1 18 18 29 17 17 17 31 31 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 13 13 8 9 9 16 19 20 19 20 20 11 21 21 12 22 22 12 14 14 10 23 23 10 24 24 5 15 15 3 10 10 25 26 27 26 27 27 7 28 28 18 29 30 29 30 30 31 32 33 32 33 33 116.4399 117.4088 122.3808 120.2058 120.3084 119.7642 119.9237 112.1433 110.8522 110.7932 109.2367 110.0229 103.4413 119.8299 120.556 119.6023 119.7551 121.4336 118.8047 119.8125 118.4558 121.7313 120.329 120.2629 119.4078 120.346 120.2236 119.43 119.991 122.9315 117.0761 120.9531 110.7978 128.249 113.1864 112.8276 109.3295 108.0772 106.5007 106.5222 120.5562 123.2256 116.2181 103.8056 107.5896 107.6118 113.7241 113.7064 109.8736 111.1527 111.42 111.4524 107.9317 107.9497 106.731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 7 7 13 13 6 6 6 13 13 13 6 6 7 7 5 5 9 9 5 5 8 8 5 5 19 19 20 20 6 6 21 21 6 6 22 22 12 12 14 14 11 11 14 14 11 11 12 12 2 2 2 5 5 5 1 1 1 29 29 29 30 30 30 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 14 14 17 17 17 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 3 10 18 29 30 8 9 8 9 16 19 20 16 19 20 2 15 2 15 11 21 11 21 12 22 12 22 4 28 4 28 4 28 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 3 1 3 25 26 27 25 26 27 31 32 33 31 32 33 31 32 33 0.2087 -179.8995 179.6634 -59.5046 58.8413 149.3781 -29.9162 -31.4015 149.3042 96.7937 -25.5939 -139.8434 -82.4445 155.1679 40.9184 1.3921 -178.1931 -179.4087 1.0061 -178.9512 2.3075 0.342 -178.3993 178.7714 -2.1752 -0.5257 178.5277 169.1296 -11.0049 -67.5698 112.2957 45.335 -134.7995 0.2234 -179.9463 178.9768 -1.1929 0.1438 179.9132 -178.9344 0.835 -0.6053 179.5629 179.6024 -0.2293 0.4195 -179.3518 -179.7953 0.4335 179.0323 -1.0858 -0.7557 179.1262 -118.5572 118.3127 -0.0229 61.0147 -62.1153 179.549 -179.8529 -59.4279 59.6771 63.538 -176.037 -56.932 -63.226 57.1991 176.3041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8175 LenP2D= 26460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.48D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00552 0.00594 0.00744 0.00802 0.01038 0.01060 0.01205 0.01366 0.01744 0.01942 0.01990 0.02017 0.02058 0.02079 0.02107 0.02125 0.02128 0.02239 0.03611 0.04243 0.04985 0.05114 0.05417 0.05632 0.05677 0.05826 0.06271 0.06934 0.07445 0.10126 0.11146 0.13502 0.13815 0.14372 0.15962 0.15984 0.16000 0.16000 0.16005 0.16015 0.16031 0.16065 0.16106 0.16412 0.21556 0.22008 0.22111 0.22428 0.23046 0.23416 0.24628 0.24899 0.24990 0.25002 0.25159 0.26142 0.26671 0.29618 0.30485 0.31306 0.31813 0.32148 0.32875 0.33016 0.33209 0.33272 0.33290 0.33760 0.33830 0.33877 0.33970 0.34063 0.34146 0.34168 0.34262 0.34391 0.35018 0.35330 0.36350 0.38544 0.40720 0.41272 0.42588 0.44661 0.45020 0.45810 0.47670 0.50693 0.64337 0.82258 0.98789 1.00292 RFO step: Lambda=-3.55415018D-07. 1 2 3 0.00140401 0.00000171 0.00000000 0.00000114 0.00000010 0.00000010 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 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 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 2.64428 2.82310 2.38580 2.37569 2.36145 2.72863 2.78887 2.68557 2.68840 2.69020 2.90775 2.08852 2.08586 2.65529 2.05906 2.65832 2.06852 2.68047 2.67679 2.81401 2.06892 2.06593 2.88950 2.08746 2.09059 2.07759 2.11811 2.88189 2.08843 2.08830 2.08865 2.08539 2.08542 2.02007 2.05348 2.13658 2.09108 2.12125 2.08488 2.07676 1.97873 1.91128 1.93909 1.89640 1.88965 1.84333 2.09336 2.09344 2.09633 2.10644 2.11018 2.06639 2.07738 2.06906 2.13674 2.11322 2.10155 2.06839 2.09919 2.10125 2.08271 2.13444 2.10929 2.03945 2.14202 1.95632 2.18485 1.97665 1.95013 1.86630 1.88139 1.89589 1.89130 2.14896 2.13210 2.00209 1.86399 1.89024 1.89019 1.96538 1.96594 1.88547 1.91538 1.93686 1.93695 1.89010 1.89011 1.89317 0.00495 -3.13883 3.13225 -1.02999 1.01066 2.62390 -0.49099 -0.58648 2.58182 1.66862 -0.45232 -2.48184 -1.40606 2.75619 0.72667 0.00462 -3.13872 3.07599 -0.06735 -3.10774 0.04619 0.00727 -3.12199 3.10732 -0.05446 -0.00826 3.11315 2.98563 -0.14715 -1.16831 1.98210 0.82563 -2.30714 -0.00205 3.13349 3.12718 -0.02046 0.00395 3.13628 -3.11795 0.01438 -0.00233 -3.13797 3.13923 0.00358 0.00138 -3.13105 -3.14018 0.01058 -3.14130 -0.00196 0.00025 3.13959 -2.16336 1.99113 -0.07564 0.97996 -1.14874 3.06768 3.14035 -1.05449 1.05194 1.06769 -3.12715 -1.02072 -1.06992 1.01843 3.12485 0.00009 0.00002 0.00000 0.00008 0.00010 -0.00001 -0.00003 0.00002 0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00006 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00005 0.00007 -0.00013 0.00010 -0.00003 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00006 -0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00004 0.00002 -0.00003 0.00001 0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00006 0.00006 -0.00006 0.00006 -0.00004 -0.00003 -0.00005 0.00004 0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 -0.00004 -0.00004 -0.00008 -0.00001 -0.00004 -0.00006 0.00000 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 0.00000 0.00007 -0.00009 0.00001 -0.00005 0.00004 -0.00006 -0.00011 0.00008 -0.00004 0.00006 0.00008 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00005 -0.00009 -0.00003 0.00000 0.00003 -0.00011 0.00007 -0.00001 -0.00003 0.00002 0.00007 -0.00008 0.00002 0.00006 -0.00004 0.00000 0.00002 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0.00005 0.00002 0.00011 -0.00004 -0.00003 0.00004 0.00004 0.00007 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00007 0.00021 -0.00011 0.00016 -0.00008 -0.00008 -0.00002 0.00027 -0.00025 0.00010 -0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00007 -0.00013 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00014 -0.00021 0.00007 -0.00001 0.00003 -0.00001 0.00018 -0.00025 -0.00005 0.00006 0.00012 -0.00007 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00004 -0.00009 0.00003 0.00001 0.00001 0.00000 0.00004 -0.00090 0.00107 -0.00037 -0.00036 -0.00042 -0.00048 -0.00039 0.00013 0.00022 -0.00131 -0.00161 -0.00161 -0.00191 -0.00222 -0.00222 0.00126 -0.00070 0.00189 -0.00007 -0.00005 0.00001 -0.00014 -0.00007 0.00011 -0.00007 0.00020 0.00001 0.00290 0.00319 0.00330 0.00359 0.00330 0.00359 0.00005 0.00005 -0.00001 -0.00002 -0.00017 -0.00006 0.00000 0.00011 -0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00002 0.00007 -0.00004 -0.00091 0.00111 -0.00090 0.00113 -0.00330 -0.00333 -0.00308 -0.00137 -0.00140 -0.00115 -0.00011 -0.00014 -0.00007 -0.00011 -0.00013 -0.00006 -0.00009 -0.00012 -0.00004 2.64421 2.82314 2.38584 2.37574 2.36146 2.72874 2.78883 2.68554 2.68844 2.69025 2.90782 2.08852 2.08584 2.65527 2.05903 2.65828 2.06850 2.68042 2.67674 2.81401 2.06892 2.06593 2.88953 2.08741 2.09062 2.07759 2.11815 2.88191 2.08843 2.08829 2.08865 2.08537 2.08541 2.02004 2.05341 2.13679 2.09097 2.12141 2.08480 2.07667 1.97871 1.91155 1.93884 1.89650 1.88957 1.84331 2.09337 2.09342 2.09634 2.10649 2.11025 2.06627 2.07738 2.06907 2.13673 2.11325 2.10156 2.06836 2.09918 2.10123 2.08274 2.13458 2.10908 2.03952 2.14201 1.95634 2.18483 1.97683 1.94989 1.86626 1.88146 1.89601 1.89123 2.14899 2.13206 2.00210 1.86401 1.89022 1.89019 1.96539 1.96597 1.88543 1.91529 1.93689 1.93696 1.89011 1.89011 1.89321 0.00405 -3.13777 3.13187 -1.03035 1.01024 2.62342 -0.49138 -0.58634 2.58205 1.66731 -0.45393 -2.48345 -1.40797 2.75397 0.72445 0.00588 -3.13942 3.07788 -0.06742 -3.10779 0.04621 0.00713 -3.12206 3.10743 -0.05453 -0.00806 3.11317 2.98853 -0.14396 -1.16500 1.98570 0.82893 -2.30356 -0.00200 3.13353 3.12718 -0.02048 0.00378 3.13622 -3.11795 0.01449 -0.00235 -3.13799 3.13921 0.00357 0.00146 -3.13107 -3.14011 0.01054 3.14097 -0.00085 -0.00065 3.14071 -2.16665 1.98780 -0.07871 0.97859 -1.15014 3.06653 3.14024 -1.05463 1.05187 1.06759 -3.12728 -1.02078 -1.07000 1.01831 3.12481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000031 0.009020 0.001404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.526402e-07 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 1 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 12 13 15 15 15 16 17 17 17 18 18 18 14 17 13 14 16 6 7 13 8 9 16 19 20 11 21 12 22 11 12 14 23 24 15 25 26 27 28 18 29 30 31 32 33 1.3993 1.4939 1.2625 1.2572 1.2496 1.4439 1.4758 1.4211 1.4226 1.4236 1.5387 1.1052 1.1038 1.4051 1.0896 1.4067 1.0946 1.4184 1.4165 1.4891 1.0948 1.0932 1.5291 1.1046 1.1063 1.0994 1.1209 1.525 1.1051 1.1051 1.1053 1.1035 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 6 6 7 5 5 8 5 5 5 16 16 19 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 2 2 5 1 1 3 13 13 13 25 25 26 4 4 7 1 1 1 18 18 29 17 17 17 31 31 32 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 13 13 8 9 9 16 19 20 19 20 20 11 21 21 12 22 22 12 14 14 10 23 23 10 24 24 5 15 15 3 10 10 25 26 27 26 27 27 7 28 28 18 29 30 29 30 30 31 32 33 32 33 33 115.7413 117.6559 122.4171 119.8102 121.5386 119.4547 118.9894 113.3727 109.5081 111.1019 108.6558 108.2687 105.6148 119.9404 119.9452 120.1106 120.69 120.9046 118.3955 119.0252 118.5485 122.4263 121.0788 120.4101 118.5102 120.2746 120.3929 119.3304 122.2946 120.8533 116.852 122.7286 112.0887 125.1826 113.2539 111.7344 106.9313 107.796 108.6266 108.3637 123.1266 122.1601 114.7113 106.7987 108.3028 108.2999 112.6079 112.6401 108.0296 109.7431 110.9739 110.979 108.2945 108.2951 108.4708 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 14 14 14 7 7 13 13 6 6 6 13 13 13 6 6 7 7 5 5 9 9 5 5 8 8 5 5 19 19 20 20 6 6 21 21 6 6 22 22 12 12 14 14 11 11 14 14 11 11 12 12 2 2 2 5 5 5 1 1 1 29 29 29 30 30 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 17 17 14 14 17 17 17 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 16 16 16 16 16 16 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 10 18 29 30 8 9 8 9 16 19 20 16 19 20 2 15 2 15 11 21 11 21 12 22 12 22 4 28 4 28 4 28 10 23 10 23 10 24 10 24 8 23 8 23 9 24 9 24 1 3 1 3 25 26 27 25 26 27 31 32 33 31 32 33 31 32 0.2837 -179.8419 179.4646 -59.0142 57.9066 150.3384 -28.1314 -33.6026 147.9276 95.6049 -25.9159 -142.1989 -80.5611 157.9181 41.6351 0.2647 -179.8356 176.2415 -3.8587 -178.0604 2.6465 0.4164 -178.8767 178.0361 -3.1205 -0.473 178.3705 171.0639 -8.431 -66.939 113.5661 47.3053 -132.1897 -0.1174 179.5356 179.1745 -1.1725 0.2264 179.6956 -178.6455 0.8237 -0.1333 -179.7927 179.8645 0.2051 0.0788 -179.396 -179.9189 0.6063 180.0167 -0.1125 0.0144 179.8851 -123.9511 114.0831 -4.3337 56.1476 -65.8182 175.765 179.9289 -60.4177 60.2715 61.1743 -179.1722 -58.4831 -61.3017 58.3518 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.308083 0.000000 2.254910 6.838873 0.000000 8.280575 5.460260 9.237686 0.000000 6.365270 2.290798 6.522860 3.611147 0.000000 4.960825 2.812385 5.103648 4.515097 1.440929 0.000000 6.946719 3.626164 7.457317 2.380915 1.478811 2.494992 0.000000 4.776931 2.731865 4.301092 5.882252 2.472317 1.409381 3.738800 0.000000 4.099288 4.128367 4.842850 4.396482 2.467124 1.411204 2.898508 2.441759 0.000000 2.350668 5.014617 2.422744 6.816992 4.243207 2.802436 5.086345 2.426606 2.425550 0.000000 3.649725 4.002628 2.911775 6.892856 3.742768 2.423467 4.869608 1.391382 2.805521 1.405984 0.000000 2.705860 5.057404 3.659749 5.686317 3.741064 2.425947 4.263020 2.805894 1.393488 1.402430 2.429858 0.000000 7.402636 1.213077 7.248942 4.327992 1.429280 2.514957 2.521209 2.990453 3.735089 5.160796 4.361191 4.901474 0.000000 1.377513 6.355655 1.212188 8.173778 5.720167 4.279446 6.529627 3.762961 3.789718 1.477438 2.477732 2.515775 6.601168 0.000000 8.790392 2.387130 8.732754 4.074256 2.498596 3.850553 2.856542 4.461891 4.919354 6.594907 5.842419 6.199281 1.499634 8.052980 0.000000 7.408982 4.357319 8.207075 1.207269 2.495174 3.384749 1.528195 4.738194 3.401910 5.786873 5.775366 4.748705 3.280871 7.184488 3.331436 0.000000 1.471508 8.674704 2.670701 9.695800 7.827544 6.413679 8.409801 6.125530 5.568358 3.717947 4.892600 4.175448 8.835077 2.422390 10.241003 8.854040 0.000000 2.348936 9.560556 4.132998 9.791344 8.455913 7.116295 8.828732 7.092319 6.041975 4.677373 5.998505 4.715241 9.577755 3.645245 10.903574 9.085494 1.513117 0.000000 6.424427 4.409629 7.094636 2.768048 2.148742 2.602082 1.118993 3.831977 2.628719 4.760490 4.749106 3.849615 3.421116 6.121962 3.908574 2.171255 7.853681 8.201086 0.000000 7.911315 3.891435 8.287679 2.649475 2.146086 3.348206 1.116490 4.400515 3.935719 5.983423 5.617827 5.264382 2.719712 7.425273 2.568997 2.179527 9.365651 9.821587 1.754854 0.000000 5.753419 2.154626 4.970857 6.312206 2.710392 2.180568 4.086397 1.095099 3.438087 3.416398 2.154189 3.900815 2.709897 4.631326 4.121878 5.170925 7.041139 8.091770 4.360821 4.527517 0.000000 4.713763 4.667149 5.775845 3.572360 2.712811 2.184235 2.615804 3.435417 1.086408 3.401200 3.891613 2.140317 4.044168 4.654170 4.977831 2.731339 6.144141 6.377398 2.284606 3.701956 4.349976 0.000000 4.016280 4.471402 2.613210 7.928664 4.631166 3.420312 5.834699 2.161708 3.901102 2.165656 1.095655 3.419138 5.037411 2.670261 6.513450 6.797042 5.030798 6.315164 5.744278 6.497573 2.484597 4.987080 0.000000 2.341419 6.078517 3.946442 5.989371 4.626991 3.421978 4.917960 3.900680 2.162520 2.162047 3.419113 1.094857 5.851835 2.734293 7.073251 5.194102 3.710910 3.933221 4.387257 5.947307 4.995534 2.468118 4.317469 0.000000 9.022890 3.122976 9.200304 3.387628 2.839476 4.205717 2.848034 5.048785 5.036049 6.957268 6.381428 6.373919 2.179654 8.421778 1.097934 2.789455 10.483872 11.017466 3.960248 2.669771 4.886947 4.879825 7.150208 7.135861 0.000000 9.165300 3.118676 9.114814 4.117298 2.842333 4.222320 2.845195 4.844255 5.268324 6.975663 6.226742 6.562016 2.176205 8.434821 1.099112 3.568677 10.617924 11.269578 3.759389 2.154411 4.492318 5.288977 6.892310 7.422837 1.778318 0.000000 9.524052 2.525256 9.277191 5.072039 3.419898 4.648370 3.952746 5.026031 5.808584 7.275394 6.388378 7.020061 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AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.464109 0.000000 2.332523 6.923156 0.000000 8.360875 5.551332 9.312764 0.000000 6.463586 2.351763 6.563608 3.689342 0.000000 5.059505 2.873743 5.141775 4.576971 1.443930 0.000000 7.028748 3.675752 7.499834 2.455772 1.475807 2.498231 0.000000 4.854763 2.833229 4.304237 5.967595 2.501563 1.422638 3.766710 0.000000 4.183401 4.188445 4.887090 4.426040 2.476519 1.423594 2.896635 2.452262 0.000000 2.396368 5.128019 2.440325 6.873044 4.290763 2.847436 5.120834 2.458466 2.448358 0.000000 3.703761 4.115141 2.899584 6.963903 3.779159 2.448189 4.898396 1.405118 2.814022 1.418442 0.000000 2.776683 5.145498 3.712297 5.709482 3.770400 2.459615 4.275204 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4.365660 5.948348 5.013961 2.480489 4.326451 0.000000 9.137306 3.203014 9.276117 3.357713 2.828581 4.215455 2.747486 5.112504 5.036577 7.027229 6.457919 6.403595 2.211769 8.507834 1.104634 2.731942 10.620645 11.259712 3.841250 2.492095 4.971009 4.847515 7.247946 7.148288 0.000000 9.279724 3.134990 9.143340 4.325160 2.873299 4.242865 2.917012 4.866012 5.313498 7.033914 6.260408 6.617881 2.194241 8.501205 1.106290 3.694561 10.743870 11.516047 3.808020 2.223009 4.501925 5.343095 6.923669 7.478772 1.786358 0.000000 9.611729 2.498215 9.311180 5.104656 3.402852 4.633875 3.927201 5.060531 5.791101 7.320249 6.438583 7.030150 2.127408 8.755078 1.099415 4.327951 11.049592 11.889439 4.962639 3.618700 4.552506 5.914405 7.003427 7.934252 1.790174 1.788564 0.000000 7.223448 4.100388 7.968345 2.075808 2.620196 3.307079 2.250770 4.612490 3.283974 5.580484 5.583870 4.559849 3.200862 6.957656 3.483835 1.120857 8.680512 9.049965 2.925622 3.017765 5.072808 2.678388 6.594163 4.993630 2.857657 4.121157 4.300410 0.000000 2.118990 9.163109 2.686825 10.316953 8.282025 6.863219 8.864196 6.419178 6.125909 4.085294 5.113848 4.745009 9.286113 2.706298 10.723253 9.468090 1.105148 2.200652 8.226343 9.753442 7.256415 6.783064 5.079460 4.420289 11.044530 10.995043 11.395766 9.279193 0.000000 2.118901 8.916947 2.675236 10.324063 8.288108 6.859709 9.001837 6.411542 6.123490 4.078614 5.104418 4.742455 9.168410 2.698161 10.641990 9.412600 1.105080 2.200996 8.533265 9.980234 7.244073 6.776646 5.068905 4.417133 10.906048 11.085723 11.222938 9.016879 1.788447 0.000000 3.395998 10.825000 4.872919 11.111077 9.756952 8.394355 10.148265 8.249175 7.355546 5.790924 7.052964 5.989938 10.847690 4.583368 12.224886 10.420260 2.164743 1.105267 9.489941 11.131365 9.201039 7.727360 7.214592 5.261511 12.350654 12.589876 12.946567 10.144424 2.548934 2.550182 0.000000 2.680120 9.669273 4.658018 9.658624 8.544656 7.247429 8.892738 7.299134 6.106055 4.905804 6.256850 4.821757 9.633635 4.002786 10.961407 8.985406 2.179059 1.103539 8.317800 9.930437 8.309725 6.362861 6.627634 3.985907 10.984400 11.409287 11.685793 8.625741 3.115026 2.549540 1.790292 0.000000 2.678985 9.895268 4.664125 9.648775 8.536730 7.248825 8.751039 7.304179 6.106428 4.909808 6.263105 4.822319 9.743938 4.007203 11.038409 9.041395 2.179138 1.103558 8.000011 9.700023 8.318904 6.367530 6.634559 3.987322 11.120004 11.319044 11.850143 8.897819 2.549986 3.115290 1.790315 1.790894 0.000000 0.8343027 0.1707613 0.1446378 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8133 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.527213501982 -858.327238159696 0.199975342285 -858.802193753226 -0.474955593529 -858.869651999746 -0.067458246520 -858.929711974283 -0.060059974537 -858.935247039591 -0.005535065308 -858.936010120241 -0.000763080650 -858.936098913069 -0.000088792828 -858.936110987752 -0.000012074682 -858.936289039245 -0.000178051493 -858.936288846281 0.000000192963 -858.936289380479 -0.000000534198 -858.936289442888 -0.000000062409 -858.936289472385 -0.000000029497 -858.936289473904 -0.000000001519 -858.936289474118 -0.000000000214 -858.936289474133 -0.000000000015 -858.936289474123 0.000000000010 -858.936289474 18 8.557892801731e+02 -4.512136648448e+03 1.544545561370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34485161e-01 -9.57699908e-01 4.29329059e-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 8 8 8 8 7 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 0.005037936 -0.017613377 -0.002041409 -0.018127938 0.064467140 -0.030072284 -0.027718850 0.063288412 0.007016087 0.036883871 -0.059143969 0.008267757 0.002639662 -0.008000146 0.008291063 0.015761764 0.002149706 -0.000315814 -0.003395942 0.009244533 0.006800683 0.004978841 0.013552173 0.001770489 0.002678991 -0.001906740 0.000202587 -0.006077079 0.006100851 -0.000176209 -0.004832672 0.007093967 0.000891360 -0.005576455 -0.011671164 -0.000806979 0.004138202 -0.053140790 0.023530001 0.026091303 -0.043668168 -0.004641885 0.018890801 0.003345928 -0.001083284 -0.024897840 0.042342130 0.005130189 0.001934888 -0.001167622 -0.000149956 -0.005663602 -0.006350734 -0.001086717 0.002465106 0.003766379 -0.007222066 -0.003634262 -0.002564670 -0.006989312 -0.002351910 -0.004688800 0.000329883 0.002698277 -0.004520838 -0.000536697 -0.000804231 -0.001062202 0.000316644 0.000405785 0.001585360 0.000125927 0.000043107 -0.005496293 -0.000815626 0.000555791 -0.002263564 0.003934620 -0.005333285 -0.000579311 0.000322328 -0.004654980 0.004807719 -0.011000104 -0.004207188 0.000778614 -0.001037039 -0.004176920 0.000473307 0.000982199 -0.005739474 -0.000041823 -0.000193338 0.001121841 0.000997258 -0.003928221 0.000866459 -0.000113267 0.004185124 0.064467140 0.016205541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -858.951434613203 -858.951465166295 -0.000030553091 -858.951465353759 -0.000000187464 -858.951465359014 -0.000000005255 -858.951465567636 -0.000000208622 -858.951465574879 -0.000000007243 -858.951465575147 -0.000000000268 -858.951465575179 -0.000000000032 -858.951465575193 -0.000000000013 -858.951465575 9 8.548925733716e+02 -4.479928928556e+03 1.528930758757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283386. IVT= 153436 IEndB= 153436 NGot= 939524096 MDV= 693937571 LenX= 693937571 LenY= 693893030 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -18.804736 -18.800645 -18.757528 -18.755267 -14.070651 -10.027936 -10.026205 -10.020059 -9.976069 -9.975122 -9.958016 -9.931472 -9.928704 -9.926113 -9.921431 -9.921282 -9.918599 -9.898407 -1.004722 -0.993593 -0.971623 -0.927022 -0.892910 -0.796205 -0.728619 -0.706546 -0.703871 -0.692940 -0.675414 -0.611352 -0.583034 -0.566616 -0.561467 -0.530201 -0.514903 -0.497549 -0.472356 -0.459037 -0.444020 -0.436536 -0.428380 -0.421396 -0.412713 -0.401728 -0.400149 -0.395781 -0.389138 -0.383274 -0.382315 -0.367138 -0.361702 -0.355889 -0.353973 -0.349424 -0.342376 -0.332991 -0.322060 -0.318671 -0.301252 -0.276639 -0.256844 -0.245098 -0.240188 -0.228010 -0.221458 -0.213384 -0.111868 -0.092274 -0.053395 -0.047384 0.003430 0.052344 0.055066 0.064032 0.074326 0.084551 0.089656 0.100157 0.100981 0.104375 0.112496 0.125437 0.126083 0.139905 0.147649 0.155489 0.160708 0.162628 0.167034 0.170005 0.175142 0.178463 0.187323 0.188441 0.198677 0.204246 0.217431 0.222731 0.234500 0.235674 0.243335 0.251415 0.262473 0.267200 0.267840 0.273980 0.282594 0.289575 0.297861 0.306623 0.313451 0.317849 0.324243 0.327353 0.338495 0.342803 0.351932 0.361086 0.361433 0.365464 0.373642 0.382314 0.388060 0.394441 0.411662 0.417931 0.426856 0.431379 0.438648 0.446286 0.457299 0.474490 0.479166 0.492509 0.499144 0.513392 0.520989 0.526800 0.564243 0.603030 0.611050 0.616347 0.635724 0.642610 0.653187 0.693165 0.703254 0.704715 0.722511 0.727656 0.763490 0.771675 0.779640 0.798418 0.801329 0.832469 0.839922 0.852038 0.861167 0.863604 0.902403 0.917015 0.932203 0.945615 0.950717 0.956882 0.984523 1.003654 1.011160 1.042107 1.061685 1.066797 1.071811 1.075881 1.077768 1.095551 1.106476 1.109657 1.152104 1.187575 1.221910 1.228604 1.268669 1.298649 1.314759 1.380476 1.475269 1.506806 1.623280 1.635126 1.670297 1.755806 22.271918 22.388632 22.403667 22.485149 22.491808 22.541179 22.561966 22.579480 22.607354 22.614928 22.651366 22.720460 22.771290 31.500726 41.474411 41.515196 41.527510 41.556803 29.115717 29.117229 29.117148 29.117226 22.046162 15.956126 15.958734 15.956208 15.955946 15.957195 15.959762 15.953361 15.954058 15.954158 15.954604 15.954149 15.954016 15.956583 2.479414 2.679531 2.439883 2.806319 2.074833 1.538619 1.599431 1.661573 1.528949 1.631162 1.604273 1.643823 1.570146 1.546033 1.538522 1.624850 1.460042 1.380563 1.599280 1.427555 1.300651 1.124742 1.346941 1.573147 1.278948 1.720210 1.750283 2.037369 1.347091 1.440215 1.315955 1.385028 1.687905 1.671783 1.315133 1.703159 1.650822 1.315539 1.402784 1.326359 2.080032 1.763795 2.146783 1.308975 2.054237 2.453472 2.243205 1.928544 1.959266 1.844442 1.438567 2.132861 1.997891 2.131419 1.466042 1.445290 1.326663 1.348640 1.266217 1.676136 1.705106 1.141938 1.418325 1.263289 1.220259 1.321506 1.246350 1.660835 1.112928 1.376965 1.345720 1.671076 1.604057 1.622010 1.212338 1.464478 1.131345 1.898924 1.676225 1.625450 1.256104 1.881402 1.208801 1.603176 1.829892 1.578179 1.443246 1.592528 1.395096 1.525127 1.605964 1.319741 1.393876 1.736765 1.828145 1.813598 1.953685 1.433640 1.765741 1.606762 2.077834 1.586255 1.925759 2.104533 2.475506 1.726506 1.878813 1.747642 2.040595 2.420220 2.366072 1.825332 2.120805 2.067842 2.694996 2.580109 2.556390 2.494527 2.180978 2.507941 2.245651 2.249033 3.070993 2.631421 2.423474 2.373778 1.926017 2.486358 2.376155 2.299762 2.654155 2.676019 2.487555 2.482824 2.665278 2.528067 2.609978 2.541724 2.713124 2.807944 2.846148 2.958362 2.761910 2.839410 2.871554 2.896238 2.883152 2.940019 2.921713 2.727456 2.868710 2.990953 2.468976 2.803095 2.882407 2.691703 2.651055 2.786208 2.753813 2.755415 2.871414 2.685887 2.720881 2.908504 2.685596 2.866656 2.972677 2.839704 2.985170 4.033553 4.940069 5.099754 5.053643 5.401172 57.409927 57.407474 57.402229 57.409760 57.404197 57.388080 57.406802 57.401109 57.388770 57.382427 57.390903 57.399489 57.382357 80.071465 105.845908 105.849198 105.846677 105.840253 8.548925733716D+02 PT2513.300S 2018-02-14T11:02:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N 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 -0.285192 -0.214034 -0.228025 -0.142365 -0.255039 0.470426 -0.495238 -0.320281 -0.366438 0.231235 -0.384273 -0.354361 0.217063 0.176793 -0.805473 -0.076512 -0.222765 -0.685147 0.287075 0.272072 0.289775 0.243869 0.269917 0.274316 0.252608 0.237651 0.273740 0.207066 0.227922 0.228523 0.213924 0.231037 0.230133 0.00000 -10.02794 -10.02620 -10.02006 -9.97607 -9.97512 -9.95802 -9.93147 -9.92870 -9.92611 -9.92143 -9.92128 -9.91860 -9.89841 -1.00472 -0.99359 -0.97162 -0.92702 -0.89291 -0.79621 -0.72862 -0.70655 -0.70387 -0.69294 -0.67541 -0.61135 -0.58303 -0.56662 -0.56147 -0.53020 -0.51490 -0.49755 -0.47236 -0.45904 -0.44402 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85927 0.94957 0.90341 1.02062 1.13814 1.25569 0.22771 0.33430 0.46940 1.13253 0.85918 0.97448 0.86601 1.30584 1.05207 1.01758 0.41424 0.26969 0.35302 1.13253 0.85916 0.97497 0.85911 1.24967 1.10385 1.02169 0.38665 0.28333 0.38446 1.13259 0.85910 0.98385 0.86162 0.96055 1.05449 1.33724 0.30320 0.24856 0.42912 1.15920 0.83104 0.81679 0.74212 0.95432 0.98692 1.13533 0.09696 0.13621 0.37326 1.17442 0.81407 0.76568 0.32653 0.80068 0.95563 0.80089 -0.11867 -0.17959 0.19725 1.17428 0.81417 0.73585 0.67116 0.95313 0.80577 0.90399 0.22551 0.07960 0.13355 1.17436 0.81403 0.75366 0.54676 0.93159 0.93212 0.75816 0.05004 0.13015 0.22810 1.17433 0.81404 0.74790 0.54638 0.92428 0.91934 0.78827 0.04621 0.13345 0.26357 1.17433 0.81391 0.75296 0.46901 0.88574 0.92727 0.80448 -0.05980 -0.23473 0.22971 1.17440 0.81397 0.75411 0.58202 0.92735 0.94559 0.73216 0.06990 0.14118 0.22112 1.17439 0.81396 0.75227 0.58275 0.92797 0.94066 0.73880 0.07056 0.13517 0.22015 1.17459 0.81415 0.79428 0.24876 0.89672 0.81859 0.74700 0.06968 0.08562 0.14729 1.17460 0.81384 0.80307 0.23581 0.91338 0.80398 0.73507 0.06371 0.10006 0.17534 1.17418 0.81426 0.72439 0.73143 0.86022 0.94954 0.93052 0.15378 0.23433 0.21772 1.17473 0.81396 0.80614 0.46634 0.69137 0.80895 0.94989 0.13440 0.05984 0.15273 1.17444 0.81422 0.75073 0.59796 0.65790 0.93780 0.97793 0.03398 0.07788 0.19728 1.17422 0.81436 0.72598 0.68248 0.91967 0.86684 0.93386 0.20230 0.12695 0.22796 0.50419 0.20441 0.50678 0.20946 0.50914 0.20222 0.51780 0.24290 0.50968 0.21783 0.51145 0.21647 0.50759 0.24451 0.50438 0.25795 0.50470 0.21911 0.50606 0.29204 0.51287 0.25747 0.51274 0.25659 0.50724 0.27912 0.50877 0.26146 0.50882 0.26219 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 O O O O N 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 -0.290523 -0.244635 -0.255424 -0.170316 -0.232149 0.463107 -0.497004 -0.318968 -0.357766 0.237123 -0.361805 -0.356687 0.203321 0.181141 -0.790394 -0.058348 -0.220125 -0.674621 0.291401 0.283762 0.288638 0.239300 0.272497 0.272081 0.247901 0.237670 0.276192 0.201902 0.229659 0.230674 0.213633 0.229776 0.228986 0.00000 1.44125464e-01 -1.01318018e+00 5.61412805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3663 -2.5752 1.4270 2.9669 -91.3340 -122.5653 -105.5622 15.6791 6.7157 3.4870 15.1532 -16.0782 0.9250 15.6791 6.7157 3.4870 -59.4094 29.6514 -1.7256 -55.0956 -4.5031 5.2247 2.7729 -3.2356 8.8521 10.6905 -6676.2007 -1678.0913 -206.6271 470.3831 64.2660 113.4903 13.6756 -15.0981 -8.2406 -1858.1798 -1254.6748 -289.9864 15.5373 23.1793 -38.1264 0 -858.9514656 8.416E-9 5.663E-5 11.2660026,-11.953723,0.6877204,11.6570347,4.992955,2.5924853 C01 [X(C13H15N1O4)] 0.1441255 -1.0131802 0.5614128 @ -0.000034150 -0.000054941 -0.000075316 0.000045761 0.000057770 0.000080322 -0.000060751 0.000062380 -0.000083329 0.000050736 -0.000093604 0.000001941 -0.000082822 -0.000054140 0.000030383 0.000127716 0.000090616 -0.000034694 0.000005123 0.000064644 0.000026257 -0.000062936 -0.000014917 0.000026777 -0.000077354 -0.000007325 0.000035110 -0.000043709 0.000062774 -0.000051249 -0.000002467 -0.000072417 -0.000018899 0.000043523 0.000000676 -0.000032267 0.000005406 -0.000155931 -0.000196594 0.000174516 -0.000012645 0.000232699 0.000068854 0.000059737 0.000093653 -0.000097714 0.000091922 -0.000005062 -0.000007584 0.000000976 0.000008297 0.000025504 -0.000070235 -0.000014162 0.000026549 -0.000027592 0.000034229 0.000002452 0.000024648 -0.000021868 -0.000018083 -0.000003389 0.000002048 -0.000028396 0.000001028 -0.000012436 0.000008582 0.000007084 -0.000001515 0.000009954 -0.000005592 0.000005384 -0.000031916 -0.000000647 0.000003443 -0.000003207 -0.000012541 -0.000009943 -0.000027043 -0.000000757 -0.000002138 0.000023496 -0.000015564 -0.000010875 -0.000000240 0.000013034 -0.000010187 -0.000005997 0.000008598 0.000000529 -0.000008377 0.000019911 -0.000000887 -0.000013328 0.000016974 0.000015764 -0.000012099 0.000019468 -0.000015416 234.14339999999987 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000254313 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.14339999999987 0 1 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6380.inp" -scrdir="/scratch/" chk=000254313-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254313 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000059 0.100163 0.015301 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.001441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.1541475395 210 492 210 66 66 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 33 33 33 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.464109 0.000000 2.332523 6.923155 0.000000 8.360876 5.551332 9.312764 0.000000 6.463587 2.351763 6.563608 3.689341 0.000000 5.059505 2.873743 5.141775 4.576971 1.443931 0.000000 7.028748 3.675752 7.499834 2.455773 1.475807 2.498231 0.000000 4.854764 2.833229 4.304237 5.967595 2.501564 1.422638 3.766709 0.000000 4.183402 4.188444 4.887090 4.426040 2.476518 1.423594 2.896634 2.452262 0.000000 2.396368 5.128018 2.440325 6.873045 4.290763 2.847436 5.120833 2.458466 2.448358 0.000000 3.703762 4.115140 2.899585 6.963903 3.779159 2.448188 4.898395 1.405118 2.814022 1.418442 0.000000 2.776683 5.145497 3.712296 5.709483 3.770400 2.459615 4.275204 2.831282 1.406721 1.416496 2.442982 0.000000 7.503014 1.262512 7.290876 4.387255 1.421144 2.510914 2.506581 3.031227 3.733607 5.214877 4.414079 4.927449 0.000000 1.399293 6.478441 1.257161 8.234175 5.779272 4.335840 6.576317 3.802765 3.828911 1.489109 2.499657 2.546762 6.668082 0.000000 8.915594 2.431458 8.799279 4.148433 2.514101 3.873064 2.848085 4.522605 4.944670 6.672640 5.916649 6.249348 1.529057 8.143778 0.000000 7.488942 4.391860 8.256517 1.249624 2.519404 3.403184 1.538718 4.777395 3.407856 5.821993 5.810632 4.760065 3.277743 7.229973 3.348781 0.000000 1.493922 8.835437 2.742990 9.807107 7.942175 6.526193 8.516483 6.205836 5.676920 3.772312 4.946115 4.270237 8.948014 2.450634 10.381473 8.963845 0.000000 2.423717 9.814052 4.234597 10.014520 8.679551 7.333249 9.050330 7.261719 6.263108 4.808505 6.125865 4.909384 9.791398 3.723452 11.150490 9.315919 1.525029 0.000000 6.478887 4.451560 7.119178 2.822165 2.118684 2.578747 1.105198 3.830871 2.596879 4.765021 4.747078 3.832461 3.390569 6.141735 3.885583 2.162658 7.937846 8.400927 0.000000 7.997246 3.946711 8.340414 2.701659 2.137597 3.353574 1.103791 4.441732 3.931539 6.027766 5.662035 5.278569 2.708817 7.482485 2.531990 2.156578 9.475441 10.040000 1.759698 0.000000 5.824102 2.276272 4.958757 6.410870 2.737310 2.181441 4.116059 1.089606 3.442355 3.443522 2.167427 3.920809 2.768018 4.666621 4.194550 5.214807 7.109985 8.245589 4.360800 4.576998 0.000000 4.802178 4.710852 5.834790 3.571188 2.715177 2.196705 2.600130 3.453155 1.094616 3.428686 3.908237 2.154434 4.027859 4.698823 4.985421 2.717051 6.266326 6.622106 2.243666 3.676130 4.361034 0.000000 4.047472 4.597076 2.562233 8.007060 4.672063 3.444498 5.868065 2.174947 3.908714 2.166359 1.094826 3.427942 5.105794 2.675139 6.602232 6.837431 5.052523 6.395794 5.745358 6.551236 2.506002 5.002801 0.000000 2.416586 6.155939 4.022754 5.984371 4.649562 3.451606 4.920907 3.924478 2.174892 2.172271 3.432446 1.093242 5.867567 2.767253 7.112068 5.191320 3.826095 4.157734 4.365661 5.948348 5.013960 2.480489 4.326451 0.000000 9.137307 3.203015 9.276118 3.357712 2.828581 4.215455 2.747486 5.112504 5.036576 7.027229 6.457919 6.403596 2.211770 8.507834 1.104634 2.731942 10.620646 11.259712 3.841251 2.492095 4.971009 4.847515 7.247946 7.148288 0.000000 9.279724 3.134989 9.143340 4.325159 2.873299 4.242865 2.917012 4.866012 5.313497 7.033913 6.260408 6.617881 2.194240 8.501206 1.106290 3.694561 10.743870 11.516047 3.808020 2.223009 4.501924 5.343095 6.923668 7.478772 1.786359 0.000000 9.611729 2.498215 9.311180 5.104655 3.402852 4.633875 3.927201 5.060531 5.791101 7.320248 6.438583 7.030150 2.127408 8.755078 1.099415 4.327951 11.049592 11.889439 4.962639 3.618699 4.552505 5.914404 7.003427 7.934252 1.790174 1.788563 0.000000 7.223448 4.100387 7.968345 2.075808 2.620195 3.307079 2.250771 4.612490 3.283973 5.580484 5.583870 4.559849 3.200862 6.957656 3.483836 1.120858 8.680512 9.049964 2.925623 3.017765 5.072808 2.678388 6.594163 4.993630 2.857658 4.121157 4.300411 0.000000 2.118990 9.163109 2.686825 10.316954 8.282025 6.863219 8.864195 6.419178 6.125909 4.085295 5.113849 4.745009 9.286113 2.706297 10.723254 9.468090 1.105148 2.200652 8.226344 9.753442 7.256415 6.783064 5.079460 4.420289 11.044530 10.995043 11.395766 9.279193 0.000000 2.118901 8.916946 2.675236 10.324064 8.288108 6.859708 9.001836 6.411542 6.123490 4.078614 5.104418 4.742455 9.168409 2.698161 10.641991 9.412601 1.105080 2.200997 8.533266 9.980235 7.244073 6.776646 5.068905 4.417133 10.906048 11.085723 11.222938 9.016879 1.788447 0.000000 3.395998 10.825000 4.872919 11.111078 9.756952 8.394355 10.148265 8.249175 7.355547 5.790925 7.052965 5.989938 10.847690 4.583368 12.224886 10.420260 2.164742 1.105268 9.489942 11.131366 9.201039 7.727360 7.214592 5.261511 12.350654 12.589876 12.946567 10.144424 2.548934 2.550182 0.000000 2.680120 9.669272 4.658018 9.658624 8.544656 7.247429 8.892738 7.299134 6.106055 4.905804 6.256850 4.821757 9.633635 4.002785 10.961407 8.985405 2.179059 1.103539 8.317801 9.930437 8.309725 6.362861 6.627633 3.985907 10.984400 11.409287 11.685792 8.625741 3.115026 2.549540 1.790293 0.000000 2.678985 9.895268 4.664126 9.648776 8.536730 7.248826 8.751039 7.304179 6.106429 4.909809 6.263105 4.822320 9.743938 4.007203 11.038409 9.041395 2.179137 1.103558 8.000012 9.700024 8.318904 6.367530 6.634559 3.987322 11.120004 11.319045 11.850143 8.897819 2.549986 3.115290 1.790315 1.790894 0.000000 C13H15NO4 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 0 234.14339999999987 AuxInfo=1/0/N:18,15,17,11,12,8,9,7,16,13,10,6,14,5,4,2,3,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,17.1/rA:33OO1O1O1NC3CC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;;s8s10;s9s10;s2s5;s1s3s10;s13;s4s7;s1;s17;s7;s7;s8;s9;s11;s12;s15;s15;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8343028 0.1707613 0.1446378 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= 9591 NPrTT= 49251 LenC2= 8133 LenP2D= 26216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 5.88D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 202 202 202 202 202 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -858.534227906890 -858.202196813698 0.332031093192 -858.809969273780 -0.607772460082 -858.889113469140 -0.079144195360 -858.938670009300 -0.049556540160 -858.949484363192 -0.010814353893 -858.951154011459 -0.001669648267 -858.951293938813 -0.000139927354 -858.951311851116 -0.000017912304 -858.951317619406 -0.000005768289 -858.951466949480 -0.000149330074 -858.951466802251 0.000000147229 -858.951467223901 -0.000000421650 -858.951467287470 -0.000000063569 -858.951467322163 -0.000000034694 -858.951467325284 -0.000000003120 -858.951467325432 -0.000000000148 -858.951467325474 -0.000000000042 -858.951467325421 0.000000000053 -858.951467325 19 8.548925667043e+02 -4.479928960756e+03 1.528930779187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139800. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 4.97D+02 1.47D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 1.53D+02 1.87D+00. 99 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 5.88D-01 5.98D-02. 99 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 3.21D-04 1.66D-03. 76 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 4.23D-08 1.85D-05. 8 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 3.55D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 7.77D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 482 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.963 -1.383 166.646 -1.064 1.004 91.573 403.832 -20.939 357.848 -1.602 9.096 151.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1979S 2018-02-14T11:11:17.000+01:00 -18.80474 -18.80064 -18.75753 -18.75527 -14.07065 -10.02794 -10.02620 -10.02006 -9.97607 -9.97512 -9.95802 -9.93147 -9.92870 -9.92611 -9.92143 -9.92128 -9.91860 -9.89841 -1.00472 -0.99359 -0.97162 -0.92702 -0.89291 -0.79621 -0.72862 -0.70655 -0.70387 -0.69294 -0.67541 -0.61135 -0.58303 -0.56662 -0.56147 -0.53020 -0.51490 -0.49755 -0.47236 -0.45904 -0.44402 -0.43654 -0.42838 -0.42140 -0.41271 -0.40173 -0.40015 -0.39578 -0.38914 -0.38327 -0.38232 -0.36714 -0.36170 -0.35589 -0.35397 -0.34942 -0.34238 -0.33299 -0.32206 -0.31867 -0.30125 -0.27664 -0.25684 -0.24510 -0.24019 -0.22801 -0.22146 -0.21338 -0.11187 -0.09227 -0.05339 -0.04738 0.00343 0.05234 0.05506 0.06403 0.07433 0.08455 0.08966 0.10016 0.10098 0.10437 0.11250 0.12544 0.12608 0.13990 0.14765 0.15549 0.16071 0.16263 0.16703 0.17000 0.17514 0.17846 0.18732 0.18844 0.19868 0.20425 0.21743 0.22273 0.23449 0.23567 0.24334 0.25141 0.26247 0.26720 0.26784 0.27398 0.28259 0.28958 0.29786 0.30663 0.31345 0.31785 0.32424 0.32735 0.33849 0.34280 0.35193 0.36109 0.36143 0.36546 0.37364 0.38231 0.38806 0.39444 0.41166 0.41793 0.42685 0.43138 0.43865 0.44629 0.45730 0.47449 0.47917 0.49251 0.49915 0.51339 0.52099 0.52680 0.56424 0.60303 0.61105 0.61635 0.63573 0.64261 0.65318 0.69317 0.70326 0.70471 0.72251 0.72766 0.76349 0.77167 0.77964 0.79842 0.80133 0.83247 0.83992 0.85204 0.86117 0.86360 0.90240 0.91701 0.93221 0.94562 0.95072 0.95688 0.98452 1.00365 1.01116 1.04210 1.06169 1.06680 1.07181 1.07589 1.07777 1.09555 1.10648 1.10966 1.15211 1.18758 1.22191 1.22861 1.26867 1.29865 1.31476 1.38047 1.47526 1.50681 1.62328 1.63512 1.67029 1.75580 22.27192 22.38863 22.40367 22.48515 22.49181 22.54118 22.56197 22.57948 22.60735 22.61493 22.65137 22.72046 22.77129 31.50073 41.47441 41.51520 41.52751 41.55680 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 O O O O N 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 -0.290528 -0.244630 -0.255426 -0.170317 -0.232110 0.463058 -0.497034 -0.318956 -0.357746 0.237143 -0.361791 -0.356726 0.203293 0.181142 -0.790387 -0.058337 -0.220111 -0.674606 0.291410 0.283765 0.288643 0.239291 0.272495 0.272090 0.247902 0.237673 0.276195 0.201900 0.229654 0.230671 0.213628 0.229771 0.228980 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 O O O O N C C C C C C C C C C C C C -0.290528 -0.244630 -0.255426 -0.170317 -0.232110 0.463058 0.078141 -0.030313 -0.118455 0.237143 -0.089295 -0.084636 0.203293 0.181142 -0.028617 0.143563 0.240214 -0.002227 0.00000 -1.30578572e-01 1.01067500e+00 5.69226646e-01 2.58962706e+02 -1.38262932e+00 1.66645909e+02 -1.06405729e+00 1.00391249e+00 9.15732890e+01 -3.0398 -0.0007 -0.0006 -0.0003 6.8263 7.4335 19.1906 28.3536 45.4621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0997 28.2874 45.4450 53.4481 70.9377 76.7986 79.9827 109.0799 127.2662 137.9461 178.6691 192.1989 226.9711 242.7498 254.9029 304.9560 322.2008 347.4723 392.6329 400.1402 406.4583 421.9304 441.0839 486.6328 511.8981 568.1444 582.4831 630.9310 661.2715 676.2442 693.9418 739.1421 759.4671 798.2793 799.6017 832.7683 846.7720 852.9394 877.2051 972.6076 985.6497 991.0139 1000.6711 1005.0524 1023.2882 1027.6481 1059.6065 1066.8632 1112.5297 1119.1641 1136.6826 1137.5731 1189.9584 1198.4738 1241.4493 1249.4088 1253.6894 1294.1667 1309.4135 1336.2336 1359.7450 1360.9514 1382.6266 1384.3486 1401.3389 1420.5109 1433.3036 1460.9687 1464.8162 1473.6268 1476.3967 1486.6950 1502.1971 1570.5230 1604.5059 1618.2783 1624.6269 1644.7219 2878.8307 2988.6356 2995.3705 3009.8027 3016.8393 3067.7648 3070.9690 3075.3301 3091.9100 3106.4693 3133.3581 3145.4137 3159.1571 3178.1162 3212.0026 8.5846 4.8350 4.7635 2.6676 4.0435 4.6716 4.7238 3.2488 2.5049 3.9949 4.5111 1.0377 3.9910 4.0748 1.4632 4.9125 4.9740 3.7716 3.1019 4.5364 2.9890 5.9568 3.6020 5.0804 3.1926 3.7521 3.1999 6.7232 4.6325 3.6426 1.6059 4.9867 4.5384 1.1037 5.1084 1.2937 3.9981 1.8754 3.1300 1.3624 1.6748 1.3831 4.0049 3.7058 2.2945 1.7005 2.1540 4.3687 2.2204 3.0736 1.4690 1.5406 1.3398 1.2657 4.2852 1.1319 3.0869 1.3093 1.3684 2.5343 1.3984 1.2261 5.9157 1.2424 1.2704 2.9393 1.1389 1.0887 1.0403 1.0599 1.0500 1.0744 2.5424 7.8392 7.6309 9.7284 7.4050 9.2493 1.0870 1.0391 1.0358 1.0582 1.0613 1.1065 1.0991 1.0985 1.0985 1.1026 1.0979 1.0886 1.0913 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