Gaussian 09 GINC-KIMIK2034 CBGUSER 000249995 EM64L-G09RevD.01 2-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 262.15349999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9382.inp" -scrdir="/scratch/" chk=000249995.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 000249995 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 16 16 17 17 18 18 19 19 20 13 14 11 30 15 31 14 15 7 14 24 9 10 9 11 15 21 12 22 12 23 16 17 18 25 19 26 20 27 20 28 29 1.4052 1.3973 1.3614 0.9947 1.3897 0.9938 1.2081 1.2062 1.4343 1.394 1.025 1.4009 1.4153 1.4057 1.4102 1.4735 1.0964 1.3852 1.0995 1.4116 1.0886 1.3937 1.4047 1.3999 1.0929 1.3942 1.0871 1.3974 1.0905 1.4019 1.0901 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 15 7 7 14 6 6 9 9 9 11 7 7 8 7 7 12 2 2 8 10 10 11 1 1 16 1 1 4 3 3 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 30 31 14 24 24 9 10 10 11 15 15 8 21 21 12 22 22 8 12 12 11 23 23 16 17 17 4 6 6 5 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 122.5461 112.4213 111.7746 124.175 117.5273 118.2976 117.4679 122.1011 120.431 118.52 120.4148 121.0651 120.3875 121.2953 118.3172 119.7427 120.2289 120.0284 116.7703 122.0583 121.1712 119.7475 120.0945 120.1581 125.6848 111.1785 123.1311 125.6573 105.1117 129.231 118.3725 110.2906 131.3368 117.6454 121.5866 120.7675 117.8299 120.2694 121.9006 120.7272 119.2449 120.0279 120.4564 119.6257 119.9179 120.2098 120.0024 119.7878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 30 30 31 31 14 14 24 24 7 7 24 24 6 6 10 10 6 6 9 9 11 11 15 15 9 9 15 15 9 9 11 11 7 7 22 22 2 2 8 8 1 1 17 17 1 1 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 28 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 14 14 11 11 15 15 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 16 17 4 6 8 12 5 8 9 10 9 10 1 4 1 4 8 21 8 21 12 22 12 22 7 21 7 21 2 12 2 12 3 5 3 5 11 23 11 23 10 23 10 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 29 6.155 -174.6856 0.0187 179.9677 179.9014 -0.1935 0.0584 179.9612 -179.3208 0.7153 0.6278 -179.336 -179.9718 -0.0253 0.0799 -179.9736 -179.9621 0.0091 0.0024 179.9736 179.9175 -0.0805 -0.0453 179.9566 0.0662 -179.9058 -179.8552 0.1727 179.8116 -0.0944 -0.2675 179.8265 -2.4795 177.4066 177.6011 -2.5128 0.0178 -179.9809 -179.9842 0.0171 -179.8481 0.1506 0.0528 -179.9485 179.0261 -1.2155 -0.0379 179.7206 -179.081 0.8592 0.1036 -179.9562 -0.0418 179.965 -179.8023 0.2045 -0.0903 179.9546 179.9705 0.0155 0.0531 -179.9737 -179.9537 0.0194 0.0154 -179.9578 179.9703 -0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8199 LenP2D= 26529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.66D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00205 0.01245 0.01503 0.01689 0.01716 0.01755 0.01783 0.01831 0.01929 0.01977 0.02002 0.02012 0.02043 0.02069 0.02071 0.02093 0.02095 0.02102 0.02108 0.02110 0.02122 0.02137 0.02153 0.02184 0.02213 0.06015 0.06911 0.14464 0.15657 0.16000 0.16000 0.16003 0.16005 0.16013 0.16018 0.16038 0.16111 0.16474 0.21825 0.22002 0.22202 0.22534 0.23247 0.23896 0.24060 0.24519 0.24967 0.25012 0.25108 0.26239 0.26855 0.28629 0.31228 0.33641 0.34144 0.34352 0.34767 0.34812 0.34958 0.35032 0.35166 0.35349 0.39185 0.40243 0.41109 0.41486 0.42228 0.42534 0.43303 0.43562 0.44549 0.45100 0.45531 0.45641 0.46114 0.46446 0.47185 0.47623 0.48369 0.48754 0.49515 0.50772 0.54228 0.60440 0.88111 1.02404 RFO step: Lambda=-2.16066606D-08. 1 2 3 0.00149802 0.00000154 0.00000000 0.00000106 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.69754 2.68056 2.63538 1.87322 2.68301 1.87886 2.36882 2.36347 2.68835 2.61267 1.93174 2.66592 2.68552 2.68142 2.69901 2.80760 2.06786 2.65325 2.06287 2.67948 2.07448 2.67227 2.67076 2.67333 2.06021 2.66454 2.06762 2.66941 2.07040 2.67447 2.06983 2.06934 2.17509 1.92595 1.87820 2.22382 2.04998 2.00938 2.05352 2.14852 2.08115 2.06784 2.08504 2.13031 2.12790 2.10727 2.04801 2.08301 2.09161 2.10857 2.08304 2.11828 2.08187 2.12461 2.07652 2.08206 2.19071 1.97268 2.11980 2.20859 1.84838 2.22622 2.10081 1.94049 2.24188 2.06262 2.10546 2.11511 2.08376 2.07921 2.12022 2.11679 2.07236 2.09404 2.09846 2.08526 2.09947 2.08496 2.09959 2.09864 -0.00360 3.13821 0.00241 -3.13910 3.14132 -0.00009 0.00048 -3.14107 -3.13935 0.00220 0.00085 -3.14079 3.14142 -0.00009 0.00119 -3.14032 3.14142 -0.00012 -0.00013 3.14151 -3.14143 0.00014 0.00012 -3.14149 0.00015 -3.14149 -3.14146 0.00007 -3.14157 -0.00016 0.00004 3.14146 0.00496 -3.13659 -3.13666 0.00498 -0.00014 3.14154 3.14148 -0.00003 3.14157 -0.00011 0.00015 -3.14152 -3.14159 0.00033 -0.00024 -3.14150 -3.14157 -0.00004 0.00023 -3.14142 0.00012 -3.14145 3.14138 -0.00018 -0.00010 3.14150 3.14155 -0.00003 0.00001 3.14149 3.14157 -0.00014 -0.00002 -3.14149 3.14156 0.00009 0.00002 -0.00009 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00026 0.00003 -0.00001 -0.00005 -0.00002 0.00005 0.00006 0.00003 0.00006 -0.00001 -0.00005 0.00004 0.00008 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00006 -0.00001 0.00002 0.00002 -0.00007 0.00005 0.00001 -0.00003 0.00003 -0.00005 -0.00002 0.00007 0.00000 0.00004 -0.00004 0.00000 -0.00007 0.00007 -0.00002 -0.00004 0.00006 -0.00004 0.00006 -0.00002 -0.00007 0.00001 0.00006 0.00002 0.00013 -0.00015 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00006 -0.00003 0.00005 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00191 -0.00159 0.00018 0.00015 0.00025 0.00016 -0.00018 -0.00025 0.00011 0.00009 -0.00003 -0.00005 -0.00007 -0.00011 0.00006 0.00002 -0.00008 -0.00008 -0.00006 -0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00012 0.00012 0.00026 0.00027 -0.00018 -0.00009 -0.00033 -0.00024 -0.00207 -0.00214 -0.00191 -0.00199 0.00004 0.00004 0.00005 0.00005 0.00011 0.00011 0.00001 0.00002 0.00029 0.00042 -0.00006 0.00008 -0.00028 -0.00026 0.00003 0.00004 0.00003 0.00003 -0.00010 -0.00011 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00005 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00008 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00069 -0.00070 0.00035 0.00032 0.00015 0.00003 -0.00003 -0.00006 -0.00004 -0.00001 0.00007 0.00011 0.00018 0.00015 0.00007 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00011 0.00001 -0.00012 0.00000 -0.00027 -0.00030 -0.00027 -0.00029 0.00003 0.00004 0.00003 0.00004 0.00010 0.00008 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00002 -0.00006 0.00003 -0.00007 0.00001 -0.00007 0.00001 0.00010 0.00002 0.00002 -0.00007 0.00009 -0.00034 0.00002 -0.00001 -0.00005 -0.00001 0.00007 0.00003 0.00002 0.00005 0.00000 -0.00002 0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00006 0.00003 0.00004 0.00002 -0.00007 0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00006 0.00007 0.00002 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00009 0.00002 0.00007 0.00007 0.00005 -0.00013 0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00006 -0.00004 0.00003 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00260 -0.00229 0.00054 0.00047 0.00040 0.00018 -0.00022 -0.00031 0.00007 0.00007 0.00005 0.00006 0.00011 0.00004 0.00012 0.00006 -0.00006 -0.00007 -0.00007 -0.00008 -0.00004 -0.00005 -0.00003 -0.00005 0.00012 0.00014 0.00028 0.00029 -0.00029 -0.00008 -0.00045 -0.00024 -0.00234 -0.00244 -0.00218 -0.00228 0.00007 0.00008 0.00009 0.00009 0.00020 0.00020 -0.00001 -0.00002 0.00030 0.00045 -0.00003 0.00013 -0.00026 -0.00026 0.00003 0.00003 0.00004 0.00003 -0.00012 -0.00013 -0.00004 0.00000 -0.00004 0.00000 -0.00005 -0.00001 -0.00004 0.00000 0.00005 0.00001 0.00001 -0.00004 2.69762 2.68022 2.63539 1.87321 2.68295 1.87885 2.36889 2.36351 2.68837 2.61272 1.93174 2.66589 2.68554 2.68146 2.69899 2.80761 2.06786 2.65324 2.06286 2.67952 2.07448 2.67227 2.67073 2.67332 2.06022 2.66458 2.06761 2.66943 2.07040 2.67445 2.06983 2.06935 2.17514 1.92598 1.87824 2.22384 2.04991 2.00943 2.05350 2.14852 2.08116 2.06782 2.08503 2.13033 2.12790 2.10730 2.04799 2.08301 2.09155 2.10863 2.08306 2.11825 2.08188 2.12460 2.07656 2.08202 2.19062 1.97269 2.11987 2.20866 1.84843 2.22609 2.10084 1.94050 2.24185 2.06259 2.10542 2.11518 2.08371 2.07924 2.12023 2.11677 2.07240 2.09401 2.09846 2.08526 2.09947 2.08498 2.09956 2.09865 -0.00620 3.13592 0.00295 -3.13863 -3.14146 0.00010 0.00026 -3.14138 -3.13928 0.00228 0.00090 -3.14073 3.14153 -0.00005 0.00132 -3.14026 3.14136 -0.00019 -0.00020 3.14143 -3.14147 0.00009 0.00009 -3.14154 0.00028 -3.14136 -3.14119 0.00036 3.14132 -0.00024 -0.00041 3.14122 0.00262 -3.13902 -3.13884 0.00270 -0.00006 -3.14157 3.14157 0.00006 -3.14142 0.00009 0.00014 -3.14154 -3.14129 0.00078 -0.00027 -3.14138 3.14135 -0.00030 0.00026 -3.14139 0.00015 -3.14142 3.14126 -0.00031 -0.00014 3.14151 3.14151 -0.00003 -0.00004 3.14148 3.14153 -0.00013 0.00004 -3.14148 3.14157 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000009 0.005974 0.001498 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.611689e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 16 16 17 17 18 18 19 19 20 13 14 11 30 15 31 14 15 7 14 24 9 10 9 11 15 21 12 22 12 23 16 17 18 25 19 26 20 27 20 28 29 1.4275 1.4185 1.3946 0.9913 1.4198 0.9943 1.2535 1.2507 1.4226 1.3826 1.0222 1.4107 1.4211 1.4189 1.4283 1.4857 1.0943 1.404 1.0916 1.4179 1.0978 1.4141 1.4133 1.4147 1.0902 1.41 1.0941 1.4126 1.0956 1.4153 1.0953 1.095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 11 15 7 7 14 6 6 9 9 9 11 7 7 8 7 7 12 2 2 8 10 10 11 1 1 16 1 1 4 3 3 5 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 30 31 14 24 24 9 10 10 11 15 15 8 21 21 12 22 22 8 12 12 11 23 23 16 17 17 4 6 6 5 8 8 18 25 25 19 26 26 20 27 27 20 28 28 19 29 29 124.6233 110.3488 107.6132 127.4156 117.4552 115.1292 117.658 123.101 119.241 118.4783 119.4638 122.0579 121.9195 120.7379 117.3425 119.3479 119.8402 120.8119 119.3494 121.3684 119.2822 121.7309 118.9757 119.2934 125.5185 113.026 121.4555 126.5428 105.9042 127.5529 120.3678 111.1819 128.4503 118.1792 120.6338 121.187 119.3904 119.1298 121.4798 121.2829 118.7375 119.9796 120.2327 119.4768 120.2906 119.4593 120.2976 120.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 13 13 30 30 31 31 14 14 24 24 7 7 24 24 6 6 10 10 6 6 9 9 11 11 15 15 9 9 15 15 9 9 11 11 7 7 22 22 2 2 8 8 1 1 17 17 1 1 16 16 13 13 25 25 13 13 26 26 16 16 27 27 17 17 28 1 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 14 14 11 11 15 15 7 7 7 7 14 14 14 14 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 16 17 4 6 8 12 5 8 9 10 9 10 1 4 1 4 8 21 8 21 12 22 12 22 7 21 7 21 2 12 2 12 3 5 3 5 11 23 11 23 10 23 10 23 18 25 18 25 19 26 19 26 20 27 20 27 20 28 20 28 19 29 19 29 18 29 18 -0.2063 179.8064 0.1381 -179.8572 -180.0154 -0.005 0.0275 -179.9703 -179.8715 0.1261 0.0486 -179.9538 179.9901 -0.0052 0.0684 -179.9269 179.99 -0.0069 -0.0077 179.9954 -179.9906 0.0082 0.007 -179.9943 0.0088 -179.9943 -179.9927 0.0043 180.001 -0.0091 0.0026 179.9924 0.2844 -179.7131 -179.7171 0.2854 -0.0077 -180.0032 179.9935 -0.002 -180.0015 -0.006 0.0089 -179.9957 -179.9999 0.0188 -0.0136 -179.9949 180.0013 -0.0022 0.0134 -179.9901 0.0066 -179.9918 179.9878 -0.0105 -0.0059 179.9948 179.9976 -0.0016 0.0005 179.9939 179.9988 -0.0078 -0.0009 -179.9943 179.9984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.735205 0.000000 6.882618 4.153669 0.000000 2.319491 6.526489 7.000861 0.000000 8.267251 2.699615 2.231435 7.784002 0.000000 2.216080 5.581175 4.875803 2.352222 6.077405 0.000000 3.605919 4.148423 4.069366 2.974310 4.867061 1.434285 0.000000 5.938937 2.360425 2.350016 5.341275 2.444178 3.724025 2.435282 0.000000 4.611900 3.642262 2.669152 4.355845 3.657119 2.423472 1.400887 1.405671 0.000000 4.319355 3.676154 4.961067 2.850396 5.177157 2.493568 1.415336 2.828817 2.444209 0.000000 6.374953 1.361422 3.674679 5.250142 3.013414 4.221320 2.787792 1.410197 2.420227 2.419061 0.000000 5.691572 2.426121 4.804586 4.175551 4.420165 3.748651 2.422268 2.458017 2.812117 1.385242 1.411572 0.000000 1.405215 8.962740 8.287722 2.864699 9.643800 3.568736 4.897649 7.284591 5.987199 5.404212 7.612808 6.789037 0.000000 1.397260 6.506825 6.260868 1.208142 7.344673 1.393960 2.499288 4.929491 3.733780 2.969821 5.160243 4.353546 2.457550 0.000000 7.092451 2.784140 1.389675 6.746416 1.206225 4.921028 3.785146 1.473494 2.498851 4.302304 2.510836 3.810165 8.478014 6.223169 0.000000 2.490327 9.282324 9.182469 2.783924 10.310126 4.317013 5.450761 7.885374 6.703354 5.613777 7.977759 6.956128 1.393672 2.972815 9.193893 0.000000 2.318241 10.048877 8.878216 4.232275 10.454070 4.497896 5.911550 8.192726 6.827339 6.608588 8.688173 7.988806 1.404749 3.643417 9.259134 2.460833 0.000000 3.723891 10.662582 10.536761 4.142613 11.706447 5.689621 6.849296 9.284057 8.090430 6.988606 9.366818 8.315041 2.390116 4.364701 10.584577 1.399921 2.811732 0.000000 3.610852 11.323138 10.272038 5.211887 11.827235 5.822986 7.212878 9.538830 8.188121 7.796230 9.966745 9.181300 2.397039 4.837711 10.636183 2.818126 1.394209 2.426843 0.000000 4.158269 11.602320 11.028120 5.178530 12.400923 6.323845 7.617799 10.027453 8.745446 7.962451 10.271331 9.327344 2.760809 5.129260 11.238203 2.431417 2.427033 1.397445 1.401876 0.000000 4.620692 4.511935 2.263184 4.896405 3.892413 2.653293 2.181781 2.154077 1.096377 3.446009 3.407907 3.908425 6.025890 4.047164 2.689123 6.933071 6.661921 8.278755 8.052200 8.770508 0.000000 4.057417 4.577468 6.027734 2.118482 6.263447 2.743931 2.186128 3.928347 3.439593 1.099545 3.418982 2.156928 4.918032 2.661869 5.401836 4.884711 6.228656 6.210993 7.298369 7.293605 4.356231 0.000000 6.405134 2.689500 5.785243 4.599533 5.109461 4.637532 3.412631 3.441017 3.900680 2.148531 2.172906 1.088588 7.376068 5.020348 4.682162 7.354310 8.651209 8.657493 9.765208 9.770768 4.996955 2.481355 0.000000 2.288114 6.089327 4.609692 3.220267 6.144125 1.025027 2.113481 3.978772 2.575954 3.394060 4.760869 4.534519 3.688260 2.085305 4.944426 4.699340 4.320751 5.996519 5.705474 6.418778 2.357852 3.757309 5.499044 0.000000 2.793835 8.606430 8.961198 2.116508 9.873014 4.117825 5.029200 7.431395 6.370713 4.940115 7.350293 6.220615 2.175398 2.727865 8.811616 1.092900 3.451824 2.172452 3.911017 3.424336 6.766537 4.087152 6.505140 4.718288 0.000000 2.488326 9.985538 8.375858 4.712334 10.110143 4.417371 5.849007 7.969642 6.571099 6.747072 8.629768 8.095052 2.166723 3.881306 8.904486 3.435616 1.087117 3.898557 2.174291 3.423631 6.239103 6.539068 8.861866 3.998477 4.336458 0.000000 4.630644 11.090055 11.307320 4.601074 12.335803 6.433199 7.475012 9.896291 8.780239 7.427962 9.840882 8.691862 3.381073 5.058377 11.251130 2.154175 3.902183 1.090462 3.414848 2.160348 9.068089 6.543321 8.907656 6.853050 2.491773 4.989016 0.000000 4.470562 12.200879 10.868678 6.242266 12.541730 6.644209 8.062308 10.320569 8.942357 8.742633 10.840228 10.125727 3.390832 5.774520 11.340097 3.908185 2.152830 3.413040 1.090084 2.162847 8.700704 8.303814 10.754512 6.398683 5.001080 2.507677 4.312732 0.000000 5.245627 12.656763 12.110836 6.191778 13.488012 7.410892 8.696895 11.110920 9.832964 9.003531 11.332483 10.358930 3.848963 6.203679 12.326178 3.415117 3.409435 2.158164 2.159860 1.088153 9.854815 8.295485 10.762668 7.501148 4.320659 4.322237 2.487252 2.486148 0.000000 8.133467 0.994698 5.141853 6.674364 3.641106 6.066116 4.643084 3.223572 4.385308 3.880465 1.968735 2.505393 9.279165 6.830371 3.777552 9.456421 10.444906 10.807255 11.666507 11.832679 5.338336 4.608144 2.338415 6.690828 8.691396 10.475587 11.142582 12.591159 12.862487 0.000000 7.795754 4.724424 0.993780 7.990407 2.335633 5.839390 5.063061 3.234572 3.662755 5.930688 4.466671 5.686537 9.198281 7.229508 1.985800 10.132146 9.723036 11.475246 11.116274 11.922394 3.199140 7.005636 6.622186 5.510325 9.937268 9.161442 12.265230 11.665830 13.000420 5.717767 0.000000 1.1318622 0.1166560 0.1057953 -14.05535 -10.06779 -10.03068 -9.98591 -9.97405 -9.96550 -9.93279 -9.92436 -9.92303 -9.92121 -9.91056 -9.90968 -9.90925 -9.90511 -9.90488 -1.05004 -1.02642 -0.99894 -0.97558 -0.93620 -0.88451 -0.80069 -0.78775 -0.72178 -0.71029 -0.68930 -0.67948 -0.62175 -0.61139 -0.59405 -0.56809 -0.55066 -0.53372 -0.51742 -0.50719 -0.49223 -0.45690 -0.44233 -0.44050 -0.43756 -0.42602 -0.41208 -0.41072 -0.40561 -0.40031 -0.39483 -0.38839 -0.37670 -0.37412 -0.35994 -0.34738 -0.34566 -0.33320 -0.33189 -0.32141 -0.31526 -0.31065 -0.30106 -0.27007 -0.26850 -0.25071 -0.24831 -0.23540 -0.22128 -0.21797 -0.19278 -0.08439 -0.05261 -0.04163 -0.03157 -0.00816 0.01991 0.02273 0.04493 0.05257 0.06443 0.09005 0.10363 0.10932 0.11424 0.13104 0.13819 0.14201 0.14613 0.15216 0.15441 0.17011 0.17506 0.17825 0.18771 0.20718 0.21510 0.21972 0.22785 0.23122 0.24001 0.25149 0.25287 0.26357 0.26778 0.27251 0.27626 0.28620 0.28670 0.29257 0.29556 0.32101 0.32309 0.32823 0.33188 0.34882 0.34977 0.35527 0.35957 0.36704 0.36936 0.37847 0.38032 0.38634 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4.705340 4.328896 6.015585 5.730735 6.454947 2.350761 3.761240 5.508007 0.000000 2.807871 8.885573 9.046036 2.219073 10.066433 4.174230 5.143848 7.602666 6.477658 5.146810 7.595507 6.475117 2.181604 2.792144 8.958033 1.090218 3.453114 2.187955 3.933505 3.455132 6.823338 4.337523 6.792381 4.717937 0.000000 2.529736 10.113189 8.259454 4.831275 10.108425 4.479820 5.895950 7.992357 6.574413 6.860659 8.724350 8.207884 2.167965 3.946563 8.857973 3.446378 1.094137 3.913845 2.190097 3.450411 6.192434 6.702355 9.003750 4.003406 4.341642 0.000000 4.680850 11.388602 11.373996 4.724864 12.528773 6.511833 7.601505 10.072503 8.891765 7.651789 10.101576 8.969132 3.417538 5.149454 11.392920 2.166109 3.915572 1.095609 3.436990 2.177719 9.123428 6.814339 9.229735 6.871161 2.506137 5.009390 0.000000 4.538863 12.387113 10.775248 6.400163 12.579061 6.729922 8.146947 10.386850 8.979801 8.912687 10.992664 10.307173 3.428869 5.874568 11.331078 3.938594 2.169734 3.438367 1.095306 2.183214 8.678761 8.534154 10.976559 6.419709 5.028783 2.520423 4.347387 0.000000 5.332045 12.932438 12.119355 6.362129 13.630981 7.519955 8.830229 11.260739 9.933946 9.232091 11.571342 10.622287 3.911273 6.327699 12.418884 3.453938 3.442248 2.180663 2.182493 1.095050 9.895442 8.579934 11.071365 7.544691 4.358524 4.359519 2.512501 2.519267 0.000000 8.216378 0.991263 5.274156 6.772009 3.726158 6.093219 4.681887 3.267719 4.418064 3.892203 1.972022 2.493276 9.427332 6.909360 3.884511 9.676071 10.585212 11.054548 11.849933 12.069133 5.372161 4.602328 2.301060 6.715555 8.937266 10.573035 11.415980 12.754045 13.114967 0.000000 7.762245 4.812931 0.994251 8.052673 2.356593 5.855204 5.098558 3.246379 3.689094 5.962108 4.490985 5.697316 9.178076 7.237648 1.964335 10.182766 9.670296 11.522508 11.075568 11.936624 3.215314 7.029218 6.645150 5.513778 10.027847 9.062116 12.337874 11.582526 13.016489 5.803999 0.000000 1.0713636 0.1139823 0.1030220 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8147 LenP2D= 26281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 208 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.370548650503 -969.259713359643 0.110835290860 -969.617509868048 -0.357796508405 -969.661292295743 -0.043782427695 -969.769327847650 -0.108035551907 -969.775827778364 -0.006499930714 -969.777381856904 -0.001554078540 -969.777512909891 -0.000131052987 -969.777540493719 -0.000027583828 -969.777592883441 -0.000052389722 -969.777592825536 0.000000057905 -969.777593272025 -0.000000446490 -969.777593418481 -0.000000146455 -969.777593459213 -0.000000040732 -969.777593462334 -0.000000003122 -969.777593462467 -0.000000000132 -969.777593462475 -0.000000000008 -969.777593462459 0.000000000016 -969.777593462 18 9.662582306511e+02 -5.054980247897e+03 1.725577851062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.81356222e-01 -2.87956753e-02 3.49605680e-02 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 8 8 8 8 8 7 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 0.003280512 -0.007125238 0.002906865 0.025579711 0.017009724 -0.007013931 -0.019202802 -0.024694702 0.011924699 -0.002410878 0.060346139 -0.025859038 0.069324866 0.021112967 -0.011886833 0.007531896 0.011906151 -0.005131258 -0.015487973 -0.007093561 0.002878166 -0.001058370 -0.001260430 0.000492448 -0.003350507 -0.005299012 0.002342911 -0.017009603 0.006085394 -0.002504610 -0.006423594 0.002789260 -0.001452725 0.008269130 -0.002948702 0.001237238 0.005805573 -0.012386382 0.006669139 0.018845341 -0.062730005 0.027121106 -0.045147878 -0.013145727 0.007379378 0.003225299 0.013807142 -0.008170449 -0.002710439 0.001398343 -0.000818866 -0.004804268 0.006100103 -0.003328690 -0.007576490 -0.008337612 0.004798447 -0.011672503 0.001349386 -0.000616906 0.000345361 0.001900397 -0.000777512 0.004206542 -0.004396462 0.001857356 0.001230804 0.004905898 -0.002015307 -0.003469759 0.004113248 -0.001795564 -0.001942418 -0.002705558 0.001537088 0.002922887 -0.002613847 0.001358050 -0.001168008 0.002725001 -0.001507870 -0.002416826 -0.002545421 0.001424096 -0.004941170 0.000494062 -0.000233441 -0.001001014 -0.003864768 0.001658449 0.001226578 0.005104211 -0.002472435 0.069324866 0.015143211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -969.791849997054 -969.791936621051 -0.000086623997 -969.791980185792 -0.000043564741 -969.791979687086 0.000000498706 -969.791980503745 -0.000000816659 -969.791980613753 -0.000000110007 -969.791980635853 -0.000000022100 -969.791980636442 -0.000000000589 -969.791980636804 -0.000000000362 -969.791980636887 -0.000000000083 -969.791980637 10 9.653087477898e+02 -5.016169331205e+03 1.706657194507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 -18.826757 -18.808348 -18.805430 -18.770048 -18.762062 -14.063158 -10.071718 -10.037772 -9.992894 -9.980776 -9.973121 -9.943037 -9.930693 -9.929975 -9.928158 -9.916747 -9.915770 -9.914867 -9.911447 -9.911129 -1.031571 -1.010998 -0.990501 -0.957499 -0.930097 -0.891022 -0.799585 -0.783578 -0.720958 -0.711410 -0.686420 -0.680737 -0.623430 -0.610868 -0.591560 -0.567006 -0.551193 -0.533901 -0.518001 -0.506685 -0.492820 -0.456812 -0.445983 -0.436353 -0.433212 -0.424126 -0.412185 -0.405719 -0.403107 -0.403021 -0.397156 -0.386549 -0.382028 -0.370188 -0.356618 -0.347726 -0.346168 -0.337528 -0.329539 -0.324304 -0.318552 -0.311015 -0.298246 -0.271881 -0.270196 -0.251374 -0.245966 -0.234899 -0.226098 -0.220167 -0.198390 -0.093766 -0.061396 -0.045885 -0.038178 -0.018930 0.011941 0.019104 0.040638 0.046410 0.051788 0.083589 0.095121 0.100447 0.102812 0.125906 0.133413 0.136783 0.139932 0.140965 0.146896 0.151889 0.159348 0.169564 0.178978 0.201609 0.207396 0.214392 0.220620 0.231683 0.235120 0.243677 0.252188 0.259754 0.261014 0.265507 0.275984 0.279478 0.281513 0.291927 0.293895 0.311634 0.320724 0.327832 0.329164 0.337770 0.345951 0.347971 0.351432 0.356673 0.366373 0.368989 0.374299 0.379130 0.384473 0.389611 0.389957 0.402225 0.406093 0.411236 0.414683 0.418476 0.427188 0.435128 0.448319 0.454253 0.462803 0.471844 0.476458 0.485068 0.495363 0.498492 0.539100 0.553669 0.574408 0.585259 0.591733 0.594101 0.604731 0.613261 0.616433 0.632028 0.647104 0.652110 0.655478 0.669509 0.688361 0.703896 0.709069 0.716877 0.749391 0.767672 0.780260 0.786655 0.794677 0.806494 0.818902 0.829554 0.837206 0.860531 0.889196 0.896431 0.917475 0.922909 0.937993 0.942873 0.957245 0.981226 0.990178 1.011261 1.022031 1.049638 1.077470 1.092586 1.120071 1.133865 1.158854 1.168071 1.180137 1.226016 1.238823 1.294176 1.312393 1.388504 1.401434 1.464163 1.510585 1.591836 1.694413 1.713898 1.724275 1.732711 22.234335 22.284865 22.375653 22.483897 22.518389 22.546864 22.552112 22.570162 22.621002 22.652941 22.663125 22.692015 22.757271 22.762392 31.480111 41.460438 41.506450 41.508950 41.523384 41.548480 29.115350 29.116292 29.116507 29.117070 29.116812 22.044364 15.959197 15.957023 15.956222 15.957696 15.956357 15.953789 15.953160 15.954192 15.954307 15.956105 15.954678 15.955978 15.956139 15.954582 2.439352 2.493642 2.582848 2.758616 2.858789 2.049483 1.608927 1.569274 1.687869 1.731334 1.632303 1.806993 1.784848 1.735257 1.598731 1.596817 1.673266 1.682376 1.693089 1.538708 1.653824 1.319467 1.640913 1.796841 1.461039 1.656605 1.663952 1.706617 1.703391 1.441999 1.714164 1.472866 1.584951 1.446622 1.465217 1.878517 1.807728 2.163228 1.420670 1.680535 2.101080 1.573563 1.711632 2.397603 1.880175 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2.716912 2.912345 2.871857 2.949369 2.965593 2.926594 2.970836 2.923689 2.627536 3.020064 2.826498 2.731840 2.623648 2.824897 2.988527 2.872028 2.823345 3.305962 3.308104 3.152973 3.148033 4.823614 5.051315 5.262600 5.200680 5.073867 57.410966 57.408504 57.394139 57.405146 57.406187 57.406319 57.406676 57.402277 57.392913 57.395989 57.395854 57.397716 57.382204 57.382102 80.072500 105.853342 105.847168 105.845495 105.843304 105.841449 9.653087477898D+02 PT3311.500S Fri Feb 2 15:37:56 2018 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 O O O O O N 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 -0.323304 -0.377122 -0.468994 -0.239727 -0.188295 -0.489229 0.540879 0.170157 -0.558259 -0.305712 0.151376 -0.410647 0.380758 0.239414 0.112869 -0.317385 -0.416695 -0.219410 -0.195978 -0.252873 0.285383 0.302453 0.232224 0.338534 0.304428 0.260841 0.232761 0.233308 0.232765 0.362200 0.383280 0.00000 -14.06316 -10.07172 -10.03777 -9.99289 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5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13228 0.85942 0.94139 0.89164 0.99297 1.20019 1.25599 0.20537 0.39872 0.46587 1.13233 0.85937 0.95424 0.89850 1.09003 1.09864 1.25936 0.33340 0.28597 0.46499 1.13236 0.85940 0.95090 0.89592 1.17383 1.04290 1.22669 0.41078 0.29099 0.47962 1.13251 0.85919 0.97315 0.85689 1.29125 1.03488 1.06193 0.42679 0.25361 0.37340 1.13256 0.85911 0.97959 0.85555 1.05261 1.25448 1.06130 0.20397 0.43090 0.38332 1.15907 0.83119 0.82032 0.74117 0.95997 1.02794 1.15088 0.10885 0.24197 0.42385 1.17433 0.81411 0.76077 0.29236 0.82387 0.91721 0.84849 -0.09424 -0.19626 0.12063 1.17427 0.81397 0.74841 0.44715 0.90488 0.88057 0.84557 -0.15348 -0.04382 0.18524 1.17432 0.81395 0.74535 0.61520 0.90705 0.92006 0.79992 0.15363 0.19919 0.22875 1.17436 0.81405 0.75462 0.55601 0.95082 0.88913 0.77936 0.07375 0.13114 0.20364 1.17444 0.81389 0.77274 0.35211 0.79167 0.91135 0.82457 0.04763 0.01640 0.15095 1.17432 0.81411 0.74482 0.54685 0.91040 0.90285 0.82441 0.04526 0.15874 0.25190 1.17448 0.81404 0.77690 0.30404 0.72094 0.94538 0.85605 -0.07146 -0.05890 0.15162 1.17449 0.81429 0.79790 0.15391 0.82814 0.83622 0.80571 0.12432 0.08656 0.13796 1.17463 0.81386 0.80337 0.24526 0.88933 0.80271 0.74917 0.11237 0.13355 0.16905 1.17435 0.81412 0.75238 0.53865 0.93124 0.90086 0.79745 0.01470 0.16448 0.22826 1.17436 0.81411 0.75090 0.55005 0.92075 0.89960 0.80494 0.06933 0.18507 0.23459 1.17442 0.81413 0.75590 0.53431 0.91309 0.90547 0.78247 -0.00710 0.11815 0.21911 1.17442 0.81418 0.75731 0.51452 0.91550 0.90251 0.78438 0.01687 0.10157 0.21406 1.17441 0.81419 0.75470 0.52913 0.93930 0.88075 0.78715 0.14792 0.02210 0.19955 0.50930 0.20700 0.50533 0.19031 0.51222 0.26377 0.48800 0.17096 0.50639 0.19121 0.51222 0.23443 0.51534 0.25533 0.51558 0.25305 0.51537 0.25376 0.48383 0.15682 0.47239 0.14284 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 O O O O O N 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 -0.343838 -0.376835 -0.463388 -0.263601 -0.213396 -0.465210 0.538727 0.197243 -0.557428 -0.326891 0.144258 -0.373653 0.386914 0.240490 0.106697 -0.316497 -0.403687 -0.209947 -0.195314 -0.249195 0.283701 0.304355 0.224014 0.341044 0.302400 0.253348 0.229334 0.231372 0.230868 0.359351 0.384767 0.00000 -8.86652988e-01 -9.51750616e-02 4.01022648e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2536 -0.2419 0.1019 2.2689 -122.5414 -97.4152 -115.3109 8.1664 -3.8897 -10.4263 -10.7855 14.3406 -3.5551 8.1664 -3.8897 -10.4263 -281.4953 -13.4414 -8.6861 62.1751 15.6470 -14.7921 26.9690 -6.2339 -4.1759 -19.7695 -11568.4511 -912.6360 -330.4385 94.7131 -74.7308 -7.0550 123.4850 15.5400 213.7532 -1566.4075 -1929.6868 -198.2156 -209.4536 -22.4479 -14.6415 0 -969.7919806 8.659E-9 2.065E-5 -8.0187741,10.6618697,-2.6430956,6.0715477,-2.89192,-7.7516761 C01 [X(C14H11N1O5)] -0.886653 -0.0951751 0.0401023 @ 0.000086864 0.000071458 -0.000014151 -0.000003454 0.000004986 -0.000001510 0.000002596 0.000010011 0.000002682 0.000009259 0.000041838 -0.000014208 0.000003517 0.000003844 -0.000004862 0.000009729 -0.000003053 -0.000004286 0.000002814 0.000001091 0.000000446 -0.000010634 0.000008019 0.000000732 -0.000006598 -0.000002934 -0.000004890 0.000004502 0.000010254 0.000001192 0.000015273 -0.000005166 0.000004228 -0.000011818 -0.000003062 0.000002007 -0.000040958 -0.000012934 -0.000001611 -0.000091190 -0.000103618 0.000033596 0.000003840 -0.000029105 0.000005693 0.000011626 0.000001975 -0.000003184 0.000011603 0.000002159 -0.000002351 -0.000001882 0.000006056 -0.000003581 -0.000003906 0.000002966 -0.000006436 0.000002409 -0.000001339 0.000003217 0.000001451 -0.000002290 0.000000621 0.000000233 -0.000004136 0.000001710 0.000005793 0.000001059 0.000002794 0.000003154 -0.000000930 -0.000000043 0.000002636 0.000002650 0.000004196 0.000000048 0.000000428 -0.000001747 -0.000000279 0.000001448 -0.000000138 -0.000000831 0.000001288 -0.000002251 -0.000001576 0.000002617 -0.000002489 0.000001304 -0.000003496 0.000007518 -0.000005527 -0.000002083 -0.000002896 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000249995 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10194.inp" -scrdir="/scratch/" chk=000249995-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 000249995 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 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000036 0.009883 0.003672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.795224e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.4114046091 222 524 222 71 71 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 31 31 31 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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.859066 0.000000 6.832438 4.300499 0.000000 2.387655 6.676066 7.059230 0.000000 8.305720 2.767731 2.318504 7.895770 0.000000 2.235717 5.661996 4.877253 2.365464 6.120320 0.000000 3.628658 4.241034 4.106220 3.014027 4.927617 1.422615 0.000000 5.973591 2.436654 2.397402 5.429761 2.466286 3.746131 2.473940 0.000000 4.614495 3.720294 2.698129 4.402490 3.698053 2.424304 1.410744 1.418945 0.000000 4.401259 3.741044 5.008015 2.935025 5.227412 2.500313 1.421115 2.855393 2.443035 0.000000 6.466170 1.394582 3.744703 5.376834 3.030351 4.267696 2.846464 1.428255 2.446631 2.464934 0.000000 5.782942 2.452344 4.847060 4.288943 4.440759 3.763642 2.438595 2.455905 2.798388 1.404041 1.417921 0.000000 1.427475 9.144845 8.255056 2.980644 9.719942 3.615996 4.961513 7.361774 6.023562 5.546751 7.761650 6.950198 0.000000 1.418489 6.632684 6.258574 1.253525 7.409676 1.382566 2.515038 4.978799 3.744768 3.040150 5.256187 4.439776 2.520070 0.000000 7.087997 2.900698 1.419786 6.827183 1.250695 4.929793 3.819650 1.485720 2.508916 4.340662 2.549486 3.834027 8.508231 6.250841 0.000000 2.526431 9.534810 9.224682 2.910440 10.464692 4.385288 5.557699 8.029110 6.792690 5.808240 8.196393 7.186696 1.414106 3.055021 9.301229 0.000000 2.369257 10.220297 8.811133 4.361938 10.503008 4.568615 5.981780 8.256481 6.860727 6.753306 8.826138 8.143785 1.413307 3.722109 9.262076 2.466371 0.000000 3.778784 10.937351 10.576464 4.282964 11.870181 5.772755 6.970172 9.440013 8.189784 7.203564 9.605494 8.571294 2.427004 4.462401 10.698609 1.414664 2.819973 0.000000 3.682146 11.533085 10.220459 5.369522 11.902299 5.913707 7.310258 9.631698 8.245781 7.978498 10.142418 9.380548 2.437527 4.941925 10.663918 2.843304 1.410016 2.442298 0.000000 4.237533 11.864516 11.033765 5.344034 12.536010 6.426187 7.743110 10.168368 8.839117 8.179923 10.497730 9.575920 2.816227 5.246766 11.323927 2.464144 2.449632 1.412589 1.415268 0.000000 4.586693 4.586110 2.254851 4.923267 3.921888 2.649739 2.183036 2.153407 1.094264 3.442812 3.425628 3.892434 6.012548 4.031194 2.671758 6.971083 6.643818 8.321891 8.052505 8.805540 0.000000 4.174322 4.625523 6.064130 2.221874 6.305540 2.752114 2.180603 3.947015 3.432742 1.091624 3.454412 2.175573 5.108480 2.756043 5.432219 5.126110 6.423589 6.476668 7.536827 7.565907 4.348647 0.000000 6.515042 2.691109 5.843884 4.716915 5.138148 4.655337 3.430045 3.448988 3.896148 2.160962 2.176871 1.097765 7.566139 5.117399 4.721833 7.617579 8.837055 8.954418 10.002454 10.060901 4.990196 2.495097 0.000000 2.248588 6.164999 4.586498 3.216130 6.174316 1.022230 2.099942 3.989022 2.571679 3.395410 4.795793 4.538297 3.668646 2.038821 4.933475 4.705340 4.328896 6.015585 5.730735 6.454947 2.350761 3.761240 5.508006 0.000000 2.807872 8.885573 9.046036 2.219074 10.066434 4.174230 5.143848 7.602666 6.477659 5.146811 7.595507 6.475117 2.181605 2.792144 8.958034 1.090218 3.453114 2.187954 3.933505 3.455131 6.823337 4.337523 6.792381 4.717937 0.000000 2.529737 10.113190 8.259454 4.831275 10.108425 4.479821 5.895950 7.992358 6.574414 6.860659 8.724350 8.207884 2.167965 3.946564 8.857973 3.446378 1.094137 3.913845 2.190097 3.450411 6.192435 6.702356 9.003750 4.003407 4.341643 0.000000 4.680850 11.388603 11.373996 4.724864 12.528773 6.511834 7.601504 10.072503 8.891765 7.651790 10.101575 8.969132 3.417538 5.149454 11.392920 2.166109 3.915572 1.095609 3.436990 2.177718 9.123428 6.814340 9.229735 6.871161 2.506137 5.009391 0.000000 4.538863 12.387113 10.775248 6.400162 12.579061 6.729922 8.146946 10.386850 8.979801 8.912686 10.992663 10.307173 3.428869 5.874567 11.331078 3.938594 2.169734 3.438368 1.095306 2.183215 8.678760 8.534154 10.976558 6.419709 5.028782 2.520422 4.347387 0.000000 5.332046 12.932438 12.119355 6.362128 13.630981 7.519955 8.830229 11.260740 9.933946 9.232091 11.571342 10.622287 3.911272 6.327699 12.418884 3.453938 3.442248 2.180663 2.182494 1.095050 9.895442 8.579934 11.071365 7.544691 4.358524 4.359519 2.512502 2.519267 0.000000 8.216378 0.991264 5.274156 6.772009 3.726158 6.093219 4.681888 3.267719 4.418064 3.892203 1.972022 2.493276 9.427333 6.909360 3.884512 9.676071 10.585212 11.054549 11.849933 12.069133 5.372161 4.602328 2.301061 6.715554 8.937266 10.573036 11.415980 12.754044 13.114967 0.000000 7.762245 4.812930 0.994251 8.052673 2.356593 5.855204 5.098558 3.246380 3.689094 5.962108 4.490986 5.697317 9.178077 7.237649 1.964334 10.182767 9.670296 11.522509 11.075568 11.936624 3.215315 7.029218 6.645150 5.513779 10.027847 9.062117 12.337874 11.582526 13.016489 5.803999 0.000000 C14H11NO5 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 0 262.15349999999984 AuxInfo=1/0/N:20,18,19,16,17,10,12,9,7,13,8,11,15,14,6,2,3,5,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:31OOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;;s7s8;s7;s2s8;s10s11;s1;s1s4s6;s3s5s8;s13;s13;s16;s17;s18s19;s9;s10;s12;s6;s16;s17;s18;s19;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0713635 0.1139824 0.1030220 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= 10153 NPrTT= 53103 LenC2= 8147 LenP2D= 26281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.84D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 208 208 208 208 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -969.383527744868 -969.159960598182 0.223567146686 -969.607419644567 -0.447459046385 -969.653236075188 -0.045816430621 -969.778322788649 -0.125086713461 -969.788521326372 -0.010198537722 -969.791572472760 -0.003051146389 -969.791828462818 -0.000255990057 -969.791869192949 -0.000040730132 -969.791872570244 -0.000003377295 -969.791975067568 -0.000102497324 -969.791975024446 0.000000043122 -969.791975270025 -0.000000245579 -969.791975309512 -0.000000039487 -969.791975341628 -0.000000032116 -969.791975342680 -0.000000001051 -969.791975342728 -0.000000000048 -969.791975342739 -0.000000000011 -969.791975342724 0.000000000015 -969.791975343 19 9.653087704297e+02 -5.016169378068e+03 1.706657227687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921999. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 6.79D+02 1.77D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 2.93D+02 3.69D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 1.12D+00 1.37D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 9.59D-04 3.22D-03. 84 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 1.95D-07 3.59D-05. 21 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 1.46D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 2.33D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.716 -1.556 189.407 -0.075 -0.051 67.645 539.889 -1.995 418.228 -0.224 -0.198 98.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1879.700S Fri Feb 2 15:46:16 2018 -18.82675 -18.80835 -18.80543 -18.77004 -18.76206 -14.06316 -10.07171 -10.03777 -9.99289 -9.98078 -9.97312 -9.94304 -9.93069 -9.92997 -9.92816 -9.91675 -9.91577 -9.91487 -9.91145 -9.91113 -1.03157 -1.01100 -0.99050 -0.95750 -0.93009 -0.89102 -0.79958 -0.78358 -0.72095 -0.71141 -0.68642 -0.68074 -0.62343 -0.61087 -0.59156 -0.56701 -0.55120 -0.53390 -0.51800 -0.50668 -0.49282 -0.45681 -0.44598 -0.43635 -0.43321 -0.42413 -0.41218 -0.40572 -0.40311 -0.40302 -0.39716 -0.38655 -0.38203 -0.37019 -0.35662 -0.34772 -0.34617 -0.33753 -0.32954 -0.32431 -0.31855 -0.31102 -0.29825 -0.27188 -0.27020 -0.25137 -0.24596 -0.23490 -0.22609 -0.22017 -0.19839 -0.09376 -0.06140 -0.04589 -0.03818 -0.01893 0.01194 0.01911 0.04064 0.04641 0.05178 0.08358 0.09512 0.10044 0.10281 0.12591 0.13341 0.13679 0.13992 0.14096 0.14689 0.15188 0.15935 0.16956 0.17898 0.20162 0.20738 0.21437 0.22061 0.23165 0.23512 0.24367 0.25215 0.25977 0.26102 0.26550 0.27596 0.27949 0.28150 0.29188 0.29391 0.31167 0.32076 0.32785 0.32915 0.33778 0.34595 0.34793 0.35143 0.35668 0.36638 0.36898 0.37430 0.37912 0.38447 0.38960 0.38997 0.40221 0.40608 0.41121 0.41466 0.41847 0.42717 0.43511 0.44831 0.45425 0.46281 0.47182 0.47646 0.48506 0.49537 0.49851 0.53913 0.55369 0.57442 0.58527 0.59173 0.59407 0.60472 0.61328 0.61643 0.63206 0.64715 0.65213 0.65547 0.66951 0.68836 0.70389 0.70907 0.71687 0.74937 0.76773 0.78024 0.78663 0.79467 0.80648 0.81887 0.82953 0.83718 0.86051 0.88919 0.89643 0.91746 0.92290 0.93796 0.94283 0.95726 0.98122 0.99015 1.01127 1.02201 1.04964 1.07738 1.09254 1.12005 1.13381 1.15884 1.16808 1.18011 1.22599 1.23880 1.29416 1.31236 1.38847 1.40141 1.46415 1.51056 1.59187 1.69444 1.71388 1.72430 1.73272 22.23434 22.28486 22.37565 22.48390 22.51838 22.54686 22.55211 22.57016 22.62100 22.65294 22.66312 22.69202 22.75727 22.76239 31.48011 41.46044 41.50645 41.50895 41.52339 41.54849 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 O O O O O N 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 -0.343899 -0.376884 -0.463390 -0.263691 -0.213396 -0.465169 0.538755 0.197248 -0.557552 -0.326928 0.144452 -0.373727 0.386891 0.240611 0.106679 -0.316545 -0.403672 -0.209930 -0.195307 -0.249245 0.283757 0.304396 0.224043 0.341050 0.302382 0.253356 0.229332 0.231362 0.230896 0.359360 0.384767 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 O O O O O N C C C C C C C C C C C C C C -0.343899 -0.017524 -0.078623 -0.263691 -0.213396 -0.124119 0.538755 0.197248 -0.273795 -0.022532 0.144452 -0.149684 0.386891 0.240611 0.106679 -0.014163 -0.150316 0.019401 0.036055 -0.018349 0.00000 -8.87000066e-01 1.02053106e-01 8.51113583e-04 3.20716230e+02 -1.55633163e+00 1.89406894e+02 -7.46432107e-02 -5.10122746e-02 6.76449525e+01 -7.4012 -3.8899 -0.0007 0.0005 0.0011 1.6803 9.5112 25.5099 37.7138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1818 25.4859 37.7112 54.6651 56.1625 76.1556 127.6926 142.8186 188.8569 198.5606 228.5523 238.4720 297.5149 335.2921 366.4381 370.6029 390.1159 393.8687 408.9026 422.8331 480.7882 497.1103 512.9065 544.7701 590.6454 605.9109 610.8443 614.2731 645.3121 686.1708 693.6730 694.5878 698.9509 721.7420 762.8830 764.4185 769.6393 823.8390 831.4491 841.0652 893.4032 919.7636 923.3176 970.9416 973.7916 974.8941 985.0926 991.7026 993.5598 1025.9326 1081.4892 1089.9080 1145.6894 1156.2625 1162.5479 1170.9705 1174.7902 1196.2220 1254.3781 1264.1850 1296.4249 1311.9323 1321.9647 1378.2591 1384.5741 1413.6597 1443.4481 1470.7221 1502.6447 1519.2413 1593.0696 1599.7018 1609.5001 1626.4035 1659.9602 1671.5198 3120.8652 3133.0411 3143.6301 3160.0868 3161.3375 3173.2054 3191.2332 3209.5831 3536.0946 3546.5447 3551.0914 4.1455 7.0697 10.9812 10.0542 6.5013 7.1570 4.9941 7.0000 5.4471 6.9360 7.4884 5.5829 8.2766 7.4064 7.1313 5.0268 9.0582 1.1477 2.9491 3.0603 7.3060 3.0596 4.9035 2.2420 1.4162 6.3491 7.1772 5.6657 1.6982 3.3097 2.7343 7.7566 3.1051 7.3326 1.5089 4.2974 6.4400 1.5063 6.8412 1.2525 6.7383 1.4029 1.5751 1.3135 7.0467 1.3574 4.9439 5.2058 1.3003 2.0329 1.5130 1.9750 1.5414 2.9541 1.7725 1.0829 1.1694 1.7054 2.0188 2.0453 2.0886 1.3281 2.2462 4.0140 8.9338 6.0564 2.2927 2.2183 3.2400 2.0391 6.4723 6.1929 6.3255 6.6486 8.6439 9.1838 1.0908 1.0854 1.0902 1.0948 1.0919 1.1000 1.0946 1.0944 1.0642 1.0762 1.0659 0.0001 0.0027 0.0092 0.0177 0.0121 0.0245 0.0480 0.0841 0.1145 0.1611 0.2305 0.1871 0.4316 0.4906 0.5642 0.4068 0.8122 0.1049 0.2905 0.3224 0.9950 0.4455 0.7600 0.3920 0.2911 1.3733 1.5778 1.2596 0.4167 0.9181 0.7752 2.2048 0.8938 2.2505 0.5174 1.4795 2.2476 0.6023 2.7865 0.5220 3.1688 0.6993 0.7911 0.7296 3.9370 0.7601 2.8267 3.0165 0.7563 1.2607 1.0426 1.3823 1.1921 2.3270 1.4114 0.8749 0.9509 1.4378 1.8715 1.9259 2.0683 1.3468 2.3128 4.4926 10.0906 7.1310 2.8145 2.8271 4.3103 2.7729 9.6779 9.3373 9.6544 10.3619 14.0331 15.1180 6.2594 6.2770 6.3477 6.4413 6.4296 6.5256 6.5676 6.6425 7.8402 7.9757 7.9196 0.0013 0.0003 1.8521 5.2037 0.3545 0.7020 1.6491 1.7264 6.7539 5.8621 11.5178 0.5833 0.3627 5.7949 0.8514 0.7420 4.9582 128.9137 0.0211 3.3288 16.8037 7.3816 34.1751 0.1813 195.6755 6.8511 16.8224 23.9402 16.2950 3.1163 15.6628 6.4995 100.5321 3.0647 93.4465 5.4309 49.1857 56.2801 5.1778 0.0501 32.4972 5.8209 39.2107 1.2607 235.6867 0.2566 81.9037 76.5257 1.9883 51.7285 16.3496 334.6246 116.1327 862.8572 33.2854 0.9377 24.1565 284.0608 11.6489 36.2966 101.7255 7.5730 81.5794 66.1113 28.5579 14.9308 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