Gaussian 09 GINC-KIMIK2065 CBGUSER 000259159 EM64L-G09RevD.01 21-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14872.inp" -scrdir="/scratch/" chk=000259159.chk nprocshared=4 mem=3GB #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 000259159 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 8 14 5 8 5 13 5 6 7 9 17 10 18 12 11 19 11 20 21 13 22 23 15 24 25 16 26 27 28 1.3524 1.4796 1.378 1.3651 1.3724 1.3642 1.4812 1.4067 1.4064 1.3966 1.0939 1.3964 1.0925 1.4145 1.3986 1.0888 1.3988 1.0886 1.0892 1.3944 1.0843 1.098 1.4943 1.1055 1.1058 1.3299 1.0953 1.0818 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 2 6 6 11 7 7 11 9 9 10 8 8 13 3 3 12 1 1 1 15 15 24 14 14 16 15 15 27 1 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 14 8 13 6 7 7 3 4 4 9 17 17 10 18 18 2 12 12 11 19 19 11 20 20 10 21 21 13 22 22 12 23 23 15 24 25 24 25 25 16 26 26 27 28 28 117.5487 116.8071 118.0772 120.0004 120.3845 119.6151 123.3875 118.0896 118.5229 120.0031 119.8903 120.1063 120.0186 119.9211 120.0602 120.0311 116.7387 123.2301 120.1838 119.7717 120.0445 120.1739 119.8224 120.0037 120.0055 120.0005 119.994 115.8694 121.0123 123.1183 122.6285 115.819 121.5524 102.8576 108.0032 108.0371 113.6974 113.7046 110.0108 122.8819 114.3121 122.806 122.9086 124.1885 112.9029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 8 8 5 5 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 1 1 2 2 6 6 19 19 7 7 20 20 8 8 22 22 1 1 24 24 25 25 14 14 26 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 15 8 8 14 14 14 5 5 8 8 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 16 2 12 15 24 25 3 4 1 12 2 4 12 23 2 3 2 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 13 22 13 22 10 21 10 21 9 21 9 21 3 23 3 23 16 26 16 26 16 26 27 28 27 28 0.2141 -179.739 179.6808 -59.8122 59.1501 0.0145 179.9706 -179.8751 0.0749 -0.0775 179.9666 0.0541 -179.9159 -168.8542 11.104 11.2033 -168.8385 179.9787 -0.2113 -0.0783 179.7316 179.9754 -0.1104 0.0327 179.9469 0.0642 -179.9953 -179.7454 0.1951 0.0272 -179.9788 -179.8868 0.1071 179.8567 -0.1214 -0.0947 179.9272 -0.004 179.9729 -179.9444 0.0326 -0.0418 179.9812 179.9642 -0.0127 0.0272 179.9955 -179.9952 -0.027 -179.9484 0.0455 63.539 -116.467 -63.3921 116.6019 179.9962 0.0152 0.0028 -179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6463 LenP2D= 21491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 8.77D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00640 0.00891 0.01702 0.01765 0.01977 0.02012 0.02021 0.02028 0.02049 0.02057 0.02076 0.02087 0.02106 0.02108 0.02114 0.02123 0.02141 0.02164 0.02320 0.03013 0.03016 0.04207 0.06654 0.07191 0.11219 0.13338 0.13640 0.15958 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16022 0.16070 0.21876 0.21992 0.22000 0.22408 0.23466 0.23927 0.24433 0.24975 0.25000 0.25022 0.26341 0.28924 0.33058 0.33103 0.33600 0.33913 0.34306 0.34364 0.34376 0.34526 0.34913 0.34957 0.35000 0.35497 0.35810 0.36619 0.37216 0.41271 0.41622 0.41828 0.44411 0.44901 0.45345 0.45923 0.47521 0.48469 0.48592 0.50349 0.53062 0.54491 0.60143 RFO step: Lambda=-4.79963732D-07. 1 2 3 0.00159234 0.00000165 0.00000000 0.00000094 0.00000013 0.00000013 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 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 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 2.60817 2.81506 2.60464 2.55649 2.59073 2.58752 2.80665 2.68532 2.68459 2.66403 2.06725 2.66449 2.06736 2.68528 2.67526 2.07046 2.67514 2.07067 2.07107 2.65492 2.06173 2.06959 2.85677 2.09027 2.09009 2.56012 2.07416 2.06835 2.07334 2.04447 2.04843 2.03533 2.09504 2.10457 2.08358 2.17037 2.05268 2.06013 2.09810 2.06425 2.12084 2.09867 2.06880 2.11571 2.09178 2.04925 2.14215 2.09806 2.09124 2.09388 2.09748 2.09229 2.09342 2.09048 2.09662 2.09609 2.01831 2.11924 2.14563 2.15177 2.02421 2.10721 1.85183 1.89763 1.89740 1.96842 1.96887 1.87775 2.17117 2.00760 2.10442 2.11245 2.13443 2.03631 0.00393 -3.13632 3.13175 -1.02977 1.00968 -0.00133 -3.14015 -3.13866 0.00152 0.00044 3.13925 0.00029 3.14155 3.13967 0.00067 -0.00182 -3.14082 -3.14158 0.00005 -0.00009 3.14155 3.14135 -0.00045 -0.00014 3.14125 0.00034 -3.14138 -3.14130 0.00017 0.00012 3.14145 -3.14126 0.00007 3.13936 -0.00166 -0.00086 3.14131 -0.00035 3.14141 3.14136 -0.00007 0.00012 3.14155 -3.14120 0.00022 -0.00010 -3.14134 3.14091 -0.00033 -3.13229 0.00937 1.07525 -2.06627 -1.05668 2.08499 -3.14093 0.00057 0.00058 -3.14110 -0.00012 0.00004 0.00004 0.00015 -0.00007 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00000 0.00004 0.00003 0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00007 0.00002 0.00006 0.00007 0.00013 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00008 0.00003 0.00004 0.00000 0.00001 0.00000 -0.00004 -0.00001 0.00004 0.00006 0.00004 -0.00010 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00008 -0.00004 -0.00002 -0.00006 0.00008 0.00002 0.00003 0.00008 -0.00005 0.00008 -0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00003 -0.00006 0.00000 0.00003 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00023 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00011 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00005 -0.00004 0.00003 -0.00008 -0.00011 0.00003 0.00007 0.00005 -0.00002 0.00004 -0.00001 -0.00001 -0.00006 0.00007 0.00012 -0.00035 -0.00018 -0.00017 -0.00022 0.00095 -0.00135 -0.00070 -0.00021 -0.00100 0.00131 0.00032 0.00044 0.00266 0.00052 0.00262 0.00047 0.00001 -0.00017 0.00005 -0.00013 -0.00013 -0.00010 -0.00017 -0.00014 0.00005 0.00010 0.00024 0.00029 0.00018 0.00021 0.00015 0.00018 0.00009 0.00026 -0.00039 -0.00022 -0.00004 -0.00004 -0.00009 -0.00009 -0.00007 -0.00007 -0.00010 -0.00010 0.00033 0.00020 0.00016 0.00003 -0.00056 -0.00061 -0.00050 -0.00055 -0.00064 -0.00069 -0.00007 -0.00006 -0.00002 0.00000 -0.00015 0.00006 0.00022 0.00029 -0.00018 -0.00009 -0.00010 -0.00005 0.00001 0.00009 -0.00001 0.00010 -0.00002 0.00005 0.00004 0.00001 0.00005 0.00001 0.00003 0.00005 0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00020 0.00007 0.00013 0.00011 0.00088 0.00002 0.00008 -0.00007 0.00001 0.00006 -0.00002 0.00005 -0.00003 -0.00002 0.00024 -0.00022 -0.00002 0.00019 -0.00017 0.00034 -0.00016 -0.00018 -0.00003 0.00003 0.00000 -0.00005 0.00003 0.00002 0.00004 -0.00002 -0.00002 0.00009 -0.00027 0.00018 0.00001 -0.00013 0.00013 -0.00020 0.00019 0.00027 -0.00010 -0.00015 0.00003 -0.00009 -0.00025 0.00034 0.00047 0.00045 -0.00092 0.00003 0.00028 0.00072 0.00058 0.00087 0.00043 -0.00055 0.00000 -0.00027 -0.00035 0.00063 0.00011 0.00008 -0.00109 -0.00200 -0.00106 -0.00198 0.00015 0.00025 0.00012 0.00022 0.00012 0.00027 0.00015 0.00029 -0.00026 -0.00044 -0.00037 -0.00054 -0.00027 -0.00037 -0.00042 -0.00052 -0.00021 -0.00017 0.00005 0.00009 0.00013 0.00014 0.00031 0.00032 0.00014 0.00013 0.00024 0.00023 0.00003 0.00006 -0.00001 0.00002 0.00317 0.00346 0.00313 0.00342 0.00329 0.00358 0.00040 0.00036 0.00009 0.00006 -0.00025 0.00009 0.00016 0.00029 -0.00015 -0.00007 -0.00005 -0.00004 0.00002 0.00011 -0.00001 0.00010 -0.00002 0.00006 0.00005 0.00001 0.00006 0.00001 0.00003 0.00004 0.00003 -0.00001 0.00010 -0.00004 -0.00002 -0.00016 0.00005 0.00013 0.00013 0.00065 -0.00002 0.00005 -0.00005 0.00001 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00022 -0.00021 0.00000 0.00017 -0.00017 0.00021 -0.00005 -0.00016 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00009 -0.00025 0.00016 0.00000 -0.00008 0.00009 -0.00018 0.00011 0.00016 -0.00007 -0.00009 0.00008 -0.00011 -0.00022 0.00033 0.00047 0.00039 -0.00086 0.00015 -0.00007 0.00054 0.00041 0.00065 0.00138 -0.00190 -0.00070 -0.00047 -0.00135 0.00194 0.00043 0.00052 0.00158 -0.00149 0.00156 -0.00150 0.00016 0.00008 0.00018 0.00010 0.00000 0.00017 -0.00002 0.00015 -0.00021 -0.00034 -0.00013 -0.00026 -0.00010 -0.00017 -0.00027 -0.00034 -0.00012 0.00009 -0.00034 -0.00013 0.00009 0.00010 0.00022 0.00023 0.00006 0.00005 0.00013 0.00012 0.00036 0.00027 0.00015 0.00005 0.00261 0.00285 0.00263 0.00287 0.00265 0.00289 0.00032 0.00031 0.00007 0.00006 2.60792 2.81515 2.60480 2.55678 2.59059 2.58745 2.80659 2.68528 2.68461 2.66414 2.06725 2.66459 2.06734 2.68534 2.67531 2.07047 2.67520 2.07069 2.07110 2.65495 2.06176 2.06958 2.85687 2.09023 2.09007 2.55996 2.07421 2.06849 2.07347 2.04512 2.04841 2.03538 2.09499 2.10458 2.08361 2.17040 2.05268 2.06010 2.09810 2.06446 2.12063 2.09867 2.06898 2.11554 2.09198 2.04920 2.14200 2.09804 2.09124 2.09390 2.09744 2.09230 2.09344 2.09050 2.09660 2.09608 2.01841 2.11899 2.14579 2.15177 2.02412 2.10729 1.85166 1.89774 1.89756 1.96835 1.96878 1.87783 2.17106 2.00738 2.10475 2.11292 2.13482 2.03545 0.00408 -3.13639 3.13229 -1.02936 1.01033 0.00005 3.14114 -3.13936 0.00105 -0.00091 3.14119 0.00072 -3.14112 3.14124 -0.00082 -0.00026 3.14086 -3.14142 0.00013 0.00008 -3.14155 3.14135 -0.00028 -0.00016 3.14140 0.00013 3.14147 -3.14143 -0.00008 0.00002 3.14128 -3.14153 -0.00027 3.13924 -0.00157 -0.00119 3.14118 -0.00026 3.14151 3.14158 0.00016 0.00019 -3.14158 -3.14107 0.00034 0.00027 -3.14107 3.14106 -0.00028 -3.12968 0.01222 1.07788 -2.06340 -1.05403 2.08788 -3.14061 0.00088 0.00066 -3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000036 0.006877 0.001592 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.175360e-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 1 1 2 2 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 8 14 5 8 5 13 5 6 7 9 17 10 18 12 11 19 11 20 21 13 22 23 15 24 25 16 26 27 28 1.3802 1.4897 1.3783 1.3528 1.371 1.3693 1.4852 1.421 1.4206 1.4097 1.0939 1.41 1.094 1.421 1.4157 1.0956 1.4156 1.0958 1.096 1.4049 1.091 1.0952 1.5117 1.1061 1.106 1.3548 1.0976 1.0945 1.0972 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 8 5 5 5 5 6 2 2 3 4 4 9 4 4 10 1 1 2 6 6 11 7 7 11 9 9 10 8 8 13 3 3 12 1 1 1 15 15 24 14 14 16 15 15 27 1 2 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 14 8 13 6 7 7 3 4 4 9 17 17 10 18 18 2 12 12 11 19 19 11 20 20 10 21 21 13 22 22 12 23 23 15 24 25 24 25 25 16 26 26 27 28 28 117.1398 117.3663 116.6157 120.0368 120.5831 119.3801 124.3533 117.6099 118.0366 120.2123 118.2726 121.5151 120.2452 118.5338 121.2211 119.8499 117.4137 122.7364 120.2102 119.8191 119.9708 120.1767 119.8792 119.9441 119.7756 120.1272 120.0972 115.6407 121.4237 122.9356 123.2875 115.9785 120.734 106.1023 108.7264 108.7129 112.782 112.8079 107.5873 124.3989 115.0269 120.5742 121.0345 122.2937 116.6718 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 14 14 8 8 8 8 8 5 5 13 13 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 1 1 2 2 6 6 19 19 7 7 20 20 8 8 22 22 1 1 24 24 25 25 14 14 26 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 15 15 15 8 8 14 14 14 5 5 8 8 5 5 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 16 16 16 2 12 15 24 25 3 4 1 12 2 4 12 23 2 3 2 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 13 22 13 22 10 21 10 21 9 21 9 21 3 23 3 23 16 26 16 26 16 26 27 28 27 0.2253 -179.698 179.436 -59.0015 57.8502 -0.076 180.0828 -179.8319 0.0872 0.025 179.8656 0.0168 -180.0025 179.8897 0.0382 -0.1044 180.0441 -179.9994 0.0031 -0.0052 -180.0027 179.9863 -0.0257 -0.0079 179.9801 0.0193 180.0124 -179.9833 0.0099 0.0069 179.9918 -179.9808 0.0041 179.8718 -0.0951 -0.0491 179.984 -0.0203 179.9894 179.9866 -0.0037 0.0072 -180.0025 -179.9777 0.0126 -0.0055 -179.9854 179.9609 -0.019 -179.4671 0.5371 61.607 -118.3888 -60.5432 119.461 -179.9623 0.0328 0.0333 -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 = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353818 0.000000 4.101847 2.421555 0.000000 4.806161 2.452595 2.453364 0.000000 3.585739 1.378027 1.372407 1.481239 0.000000 6.047852 3.727811 2.849625 1.406693 2.501305 0.000000 5.047771 2.851338 3.729280 1.406438 2.505908 2.431505 0.000000 1.352371 1.365148 2.749882 3.690374 2.336534 4.831849 4.212906 0.000000 7.226088 4.874549 4.243023 2.427734 3.782713 1.396563 2.800093 6.084693 0.000000 6.415619 4.244500 4.875289 2.427599 3.785709 2.800232 1.396443 5.607616 2.422652 0.000000 7.384719 5.083042 5.082558 2.803148 4.284382 2.422878 2.422879 6.410292 1.398550 1.398810 0.000000 2.356084 2.445589 2.420006 4.243402 2.762177 5.091018 5.104667 1.414518 6.456458 6.467113 7.046510 0.000000 3.603812 2.773304 1.364171 3.699122 2.346659 4.210641 4.846367 2.380388 5.605584 6.095749 6.414419 1.394358 0.000000 1.479578 2.723001 4.984236 4.979281 4.100988 6.341793 4.803584 2.422589 7.329472 6.053120 7.208498 3.711670 4.802645 0.000000 2.325065 4.172736 6.312854 6.472500 5.543787 7.829891 6.264007 3.604873 8.821138 7.471557 8.666504 4.667433 5.926223 1.494258 0.000000 3.609711 5.187629 7.461584 7.312582 6.563047 8.697260 6.881270 4.824348 9.561983 7.952698 9.234502 5.964939 7.184354 2.481799 1.329931 0.000000 6.248844 4.067965 2.502935 2.170076 2.713162 1.093942 3.423408 4.944046 2.163275 3.894168 3.414608 4.895269 3.794285 6.773511 8.228904 9.206141 0.000000 4.393708 2.507311 4.070325 2.168957 2.720783 3.422281 1.092467 3.805915 3.892559 2.161454 3.412985 4.921294 4.964957 3.920588 5.333027 5.865626 4.326858 0.000000 8.176405 5.837633 4.882177 3.413628 4.655044 2.155473 3.888926 6.982762 1.088834 3.409660 2.160171 7.211444 6.224936 8.359265 9.851515 10.621254 2.485948 4.981392 0.000000 6.869903 4.884944 5.838894 3.413538 4.659637 3.888812 2.155699 6.232418 3.409107 1.088581 2.159760 7.228822 6.996854 6.285141 7.612577 7.917482 4.982747 2.485038 4.308753 0.000000 8.425443 6.146475 6.145850 3.892387 5.373620 3.409182 3.409142 7.483759 2.160038 2.160202 1.089239 8.135741 7.487031 8.170592 9.604865 10.093157 4.312832 4.311151 2.488327 2.487681 0.000000 2.596607 3.419832 3.412100 5.327522 3.846283 6.153226 6.159034 2.181053 7.527133 7.531784 8.130663 1.084291 2.184496 4.072078 4.714095 6.043832 5.894965 5.906655 8.257244 8.265233 9.219900 0.000000 4.525291 3.869912 2.090727 4.543609 3.320892 4.797968 5.786426 3.400715 6.170145 6.963700 7.128198 2.179899 1.097955 5.813213 6.844516 8.133944 4.162318 5.996164 6.640594 7.914546 8.171514 2.561466 0.000000 2.102941 2.661009 4.962669 4.671572 3.964799 6.069711 4.327207 2.694769 6.969994 5.525319 6.742005 4.020876 4.957050 1.105502 2.186952 2.888483 6.600330 3.366249 8.026675 5.685634 7.673071 4.510029 5.996447 0.000000 2.103622 2.655221 4.953463 4.663133 3.956539 5.989554 4.418345 2.690784 6.899273 5.595443 6.733900 4.015918 4.949360 1.105829 2.187295 2.887868 6.475362 3.580107 7.921970 5.812640 7.665165 4.506996 5.988723 1.811535 0.000000 2.317453 4.546910 6.414106 6.964726 5.859401 8.269576 6.947159 3.668093 9.366640 8.227071 9.349910 4.444012 5.800051 2.186390 1.095349 2.132373 8.539592 6.092487 10.359725 8.465987 10.333456 4.241992 6.601634 2.937974 2.939030 0.000000 4.439612 6.204799 8.419848 8.378753 7.582798 9.760124 7.962543 5.725821 10.640576 9.026703 10.314096 6.762492 8.043343 3.482194 2.121838 1.081765 10.242632 6.943789 11.697611 8.965988 11.165848 6.705629 8.942366 3.907762 3.907352 2.511141 0.000000 4.141238 5.279418 7.661631 7.157401 6.616190 8.544578 6.533313 5.193772 9.274780 7.470478 8.801343 6.464282 7.572598 2.772112 2.133653 1.080866 9.165067 5.479583 10.349438 7.306112 9.586247 6.698916 8.584337 2.932032 2.930416 3.114151 1.802375 0.000000 0.8967086 0.2839573 0.2165383 -9.96277 -9.95316 -9.92238 -9.91499 -9.91343 -9.90580 -9.90350 -9.90269 -9.90253 -9.90091 -9.89732 -1.01006 -0.90807 -0.81345 -0.78640 -0.74845 -0.72282 -0.68510 -0.67871 -0.64748 -0.60689 -0.58073 -0.54476 -0.53787 -0.51850 -0.49899 -0.48221 -0.46087 -0.44040 -0.42908 -0.41691 -0.41658 -0.40000 -0.39158 -0.38845 -0.37822 -0.37432 -0.36732 -0.34016 -0.32568 -0.31808 -0.31243 -0.30535 -0.29985 -0.28095 -0.25538 -0.24405 -0.23472 -0.22817 -0.21446 -0.20243 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22.69974 22.79719 31.51247 31.56682 41.54512 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 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 -18.81197 -14.00978 -14.00018 -10.01091 -9.98140 -9.96277 -9.95316 -9.92238 -9.91499 -9.91343 -9.90580 -9.90350 -9.90269 -9.90253 -9.90091 -9.89732 -1.01006 -0.90807 -0.81345 -0.78640 -0.74845 -0.72282 -0.68510 -0.67871 -0.64748 -0.60689 -0.58073 -0.54476 -0.53787 -0.51850 -0.49899 -0.48221 -0.46087 -0.44040 -0.42908 -0.41691 -0.41658 -0.40000 -0.39158 -0.38845 -0.37822 -0.37432 -0.36732 -0.34016 -0.32568 -0.31808 -0.31243 -0.30535 -0.29985 -0.28095 -0.25538 -0.24405 -0.23472 -0.22817 -0.21446 -0.20243 -0.08564 -0.06390 -0.03407 -0.03204 -0.00871 0.04288 0.07029 0.09523 0.10523 0.10924 0.12155 0.12281 0.13185 0.13745 0.14081 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1S 2S 18 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|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 1.13231 0.85933 0.94807 0.88791 1.12166 1.04353 1.28221 0.29636 0.21579 0.46314 1.15967 0.83034 0.87820 0.74636 0.91873 1.14655 0.88519 -0.10270 0.31478 0.31900 1.15972 0.83032 0.88585 0.73667 1.12570 0.95630 0.85346 0.24819 -0.03992 0.29537 1.17433 0.81384 0.75794 0.43160 0.90886 0.91788 0.79503 -0.14104 -0.18303 0.19300 1.17446 0.81394 0.78060 0.38907 0.89983 0.88174 0.75334 0.04586 0.13923 0.22206 1.17437 0.81399 0.75542 0.55024 0.91440 0.95639 0.74866 0.03344 0.18388 0.21835 1.17437 0.81398 0.75470 0.54644 0.95384 0.91427 0.75395 0.14019 0.07977 0.22354 1.17441 0.81406 0.78853 0.22944 0.81584 0.93140 0.78869 0.00920 0.06729 0.18958 1.17438 0.81411 0.75517 0.51212 0.94115 0.91687 0.76648 0.13155 -0.01965 0.23728 1.17438 0.81411 0.75503 0.51050 0.91862 0.93810 0.76812 -0.05302 0.16484 0.23914 1.17441 0.81413 0.75886 0.51069 0.93571 0.92323 0.75556 0.09758 0.04081 0.22343 1.17429 0.81415 0.75232 0.49774 0.94986 0.90411 0.79884 0.10582 0.07399 0.24574 1.17445 0.81413 0.77437 0.46708 0.89207 0.95386 0.73207 0.11669 0.13773 0.21542 1.17441 0.81411 0.75457 0.63383 0.94339 0.66990 0.98503 0.07941 0.04003 0.21322 1.17445 0.81410 0.76495 0.44019 0.88577 0.96303 0.74860 0.01517 0.06582 0.22519 1.17438 0.81430 0.75371 0.56226 0.94633 0.94043 0.75659 0.22450 0.11735 0.27300 0.51117 0.21201 0.51365 0.22314 0.51913 0.24882 0.51945 0.25000 0.51907 0.24836 0.51136 0.22962 0.51470 0.23553 0.50955 0.24739 0.50907 0.24460 0.51080 0.23704 0.51835 0.25351 0.51968 0.25830 -1.1212 -0.9392 -0.0159 1.4627 -82.8326 -81.3684 -97.9224 -2.4732 0.9455 2.1038 4.5419 6.0060 -10.5479 -2.4732 0.9455 2.1038 35.4314 14.3273 -3.5577 -11.3979 -18.4133 4.7187 1.7700 6.8675 -3.6572 3.0567 -4351.0846 -1412.8110 -128.9748 -19.3894 14.9923 -79.8052 -26.8939 -24.0360 -54.7894 -968.2110 -920.8098 -315.0704 1.9101 -13.6786 -13.1130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365112 0.000000 4.154710 2.431436 0.000000 4.815215 2.450116 2.449394 0.000000 3.606778 1.378317 1.370958 1.485214 0.000000 6.088101 3.748184 2.840982 1.421011 2.517536 0.000000 5.033555 2.846791 3.749147 1.420625 2.524094 2.453207 0.000000 1.380182 1.352838 2.774684 3.683202 2.333280 4.849964 4.199622 0.000000 7.269340 4.904231 4.250721 2.454132 3.811694 1.409746 2.827432 6.110562 0.000000 6.413935 4.256756 4.903801 2.454408 3.816436 2.828057 1.409985 5.609576 2.449210 0.000000 7.413144 5.112426 5.108890 2.837147 4.322350 2.449486 2.449226 6.432409 1.415687 1.415624 0.000000 2.393754 2.434856 2.441368 4.240200 2.755006 5.106130 5.107377 1.420991 6.483152 6.484477 7.077345 0.000000 3.647995 2.763513 1.369256 3.690853 2.331602 4.210092 4.855377 2.391819 5.619787 6.117713 6.441396 1.404922 0.000000 1.489668 2.737304 5.026036 4.971954 4.115542 6.366629 4.758290 2.449441 7.351870 6.015860 7.207448 3.749457 4.840395 0.000000 2.398675 4.219039 6.410455 6.483293 5.594342 7.877983 6.213426 3.691865 8.853935 7.414782 8.656370 4.785360 6.038439 1.511735 0.000000 3.706101 5.245460 7.562438 7.315293 6.616841 8.734331 6.810985 4.927014 9.574707 7.863149 9.193870 6.099688 7.307327 2.536691 1.354760 0.000000 6.279245 4.068261 2.457655 2.165322 2.701903 1.093943 3.434407 4.945545 2.190060 3.921724 3.450437 4.888779 3.766124 6.793858 8.286244 9.258435 0.000000 4.337209 2.471233 4.076549 2.167900 2.717473 3.436375 1.094000 3.759133 3.921246 2.187236 3.448409 4.896209 4.953359 3.830056 5.232581 5.751520 4.322972 0.000000 8.234149 5.876211 4.891061 3.445733 4.689245 2.173461 3.923072 7.019444 1.095640 3.442496 2.180438 7.246351 6.243724 8.397600 9.904947 10.654666 2.526461 5.016871 0.000000 6.857580 4.899280 5.877153 3.446359 4.696440 3.923810 2.174415 6.233241 3.442431 1.095753 2.180188 7.248866 7.026059 6.230336 7.519716 7.780684 5.017458 2.522967 4.348342 0.000000 8.457909 6.182598 6.178725 3.933110 5.418312 3.442190 3.441868 7.511904 2.182385 2.182007 1.095963 8.173308 7.521181 8.171539 9.589077 10.040712 4.359433 4.356534 2.513110 2.512166 0.000000 2.641692 3.418566 3.435852 5.331129 3.845967 6.173823 6.168796 2.196841 7.559797 7.556030 8.168269 1.091022 2.197928 4.124905 4.862132 6.215466 5.893032 5.888829 8.297584 8.291909 9.264230 0.000000 4.561222 3.857989 2.094759 4.542612 3.309414 4.802346 5.804696 3.404858 6.191305 6.996518 7.165088 2.178504 1.095179 5.845927 6.958445 8.261120 4.139073 5.992942 6.665493 7.955347 8.216456 2.557930 0.000000 2.121470 2.672154 4.996677 4.651329 3.972802 6.045501 4.311814 2.720876 6.944881 5.505229 6.721070 4.059022 4.990894 1.106121 2.191770 2.919723 6.552578 3.366277 8.000984 5.674366 7.653395 4.565842 6.027263 0.000000 2.121228 2.659167 4.981174 4.635626 3.956881 6.029294 4.298497 2.712516 6.929429 5.493182 6.707509 4.050367 4.978320 1.106030 2.192018 2.913721 6.535850 3.354737 7.985120 5.664775 7.640575 4.560443 6.014920 1.784973 0.000000 2.428834 4.640598 6.583071 7.035912 5.969528 8.383606 6.953167 3.808943 9.464933 8.227238 9.401021 4.630150 5.986597 2.212227 1.097596 2.133730 8.666338 6.042105 10.481603 8.425797 10.378113 4.459901 6.792769 2.962210 2.968017 0.000000 4.526004 6.265551 8.527628 8.391745 7.642763 9.808589 7.905488 5.826770 10.666043 8.950559 10.286328 6.897988 8.171534 3.530622 2.135955 1.094525 10.305833 6.845417 11.744341 8.842516 11.125930 6.877700 9.075681 3.943661 3.939885 2.477353 0.000000 4.211903 5.295853 7.704936 7.101254 6.618117 8.517217 6.400991 5.257053 9.218863 7.312488 8.690441 6.554904 7.642600 2.813237 2.151136 1.097165 9.154158 5.310907 10.312211 7.098915 9.461834 6.830643 8.658184 2.942119 2.930131 3.122854 1.865436 0.000000 0.8595986 0.2853112 0.2145057 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6461 LenP2D= 21444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.137578811283 -686.202558484414 -0.064979673131 -686.336245784719 -0.133687300304 -686.345577135566 -0.009331350848 -686.361734924520 -0.016157788953 -686.363165609706 -0.001430685186 -686.363283919490 -0.000118309784 -686.363293668014 -0.000009748525 -686.363296188699 -0.000002520684 -686.363337561631 -0.000041372933 -686.363337641909 -0.000000080278 -686.363337739387 -0.000000097478 -686.363337825815 -0.000000086427 -686.363337833445 -0.000000007630 -686.363337833830 -0.000000000385 -686.363337833858 -0.000000000028 -686.363337833872 -0.000000000014 -686.363337834 17 6.834882434796e+02 -3.534819598959e+03 1.196489874689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.41126119e-01 -3.69512024e-01 -6.26183898e-03 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 8 7 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 -0.008660137 -0.000640871 -0.000008352 -0.005298550 0.002980610 -0.000464080 0.010265393 -0.001946498 0.000619596 -0.010773440 0.008023037 0.000168387 -0.007529888 0.007678859 0.000416258 0.003585018 0.011436509 0.002059496 -0.008788066 -0.006365504 -0.001472237 0.018937257 0.000909503 -0.000291734 0.007490364 0.005107223 0.001924485 -0.002079360 -0.008754944 -0.002057866 0.009890607 -0.007210494 -0.000293971 -0.001828340 0.000671502 -0.000015691 0.006258896 0.002899694 0.000406439 0.003005600 0.006491953 0.000463718 0.004661724 0.011412587 0.000351327 -0.016340226 -0.018660463 -0.000670657 -0.003038094 0.000152356 -0.000547168 -0.001925329 0.001815407 0.000325432 0.004116861 0.001772701 0.000995215 -0.000273229 -0.004693990 -0.001155066 0.003835312 -0.002720484 -0.000100160 -0.004015467 0.002602688 0.000102982 -0.000884982 -0.001655153 -0.000075149 0.000807962 -0.002997929 0.001928014 0.000821822 -0.002673886 -0.002400121 -0.002355032 -0.000833487 -0.000036231 -0.010415533 0.002629193 0.000107639 0.010528859 -0.007430120 -0.000280504 0.018937257 0.005734146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -686.368621194655 -686.368683975765 -0.000062781109 -686.368805704125 -0.000121728361 -686.368804926890 0.000000777235 -686.368806119637 -0.000001192746 -686.368806130478 -0.000000010841 -686.368806151861 -0.000000021383 -686.368806152557 -0.000000000697 -686.368806152751 -0.000000000194 -686.368806152769 -0.000000000018 -686.368806153 10 6.829997309106e+02 -3.522301620841e+03 1.190510344201e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 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 -18.811785 -14.011836 -14.004901 -10.013476 -9.983971 -9.964470 -9.955917 -9.926849 -9.918112 -9.917821 -9.910794 -9.908184 -9.907241 -9.905990 -9.904009 -9.903320 -0.997638 -0.910679 -0.818058 -0.780347 -0.743025 -0.719230 -0.682290 -0.675345 -0.643241 -0.606978 -0.583065 -0.543636 -0.536738 -0.515567 -0.497078 -0.481900 -0.458312 -0.433983 -0.429051 -0.417951 -0.415603 -0.397438 -0.391140 -0.388478 -0.376264 -0.373020 -0.366591 -0.337048 -0.328250 -0.315707 -0.312890 -0.305545 -0.299093 -0.281356 -0.257862 -0.244362 -0.232415 -0.227073 -0.214127 -0.207768 -0.088894 -0.066998 -0.038079 -0.035233 -0.012120 0.038238 0.065712 0.094213 0.103942 0.106112 0.119170 0.121831 0.126427 0.131697 0.136891 0.141827 0.146674 0.154980 0.165858 0.176027 0.178884 0.196631 0.202161 0.209750 0.212803 0.220204 0.235939 0.239788 0.248663 0.257880 0.265449 0.271658 0.273422 0.282293 0.282431 0.301241 0.307376 0.309127 0.318156 0.326586 0.333222 0.339300 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2.102308 2.373834 2.498459 2.272709 2.736170 2.662896 2.846688 2.558503 2.858259 2.897246 2.946845 2.853160 2.752826 2.866080 2.906442 2.774750 2.966448 2.765506 2.881929 2.874857 2.556886 2.685093 2.616378 2.777327 2.628208 2.858716 2.576571 2.745058 2.814940 2.954171 2.938814 2.898003 3.466866 2.979286 4.140055 5.394607 57.409505 57.407520 57.398455 57.399300 57.410347 57.392302 57.405476 57.400824 57.390536 57.395863 57.397178 57.392001 57.380667 80.072799 80.069636 105.842722 6.829997309106D+02 PT1022S 2018-02-21T09:37:16.000+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 O N 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 -0.250289 -0.096124 -0.051673 0.331583 -0.100137 -0.349141 -0.355056 0.191573 -0.229467 -0.229821 -0.234398 -0.316862 -0.277871 -0.307898 -0.097280 -0.562839 0.276821 0.263218 0.232050 0.230551 0.232564 0.259018 0.249773 0.243054 0.246331 0.252159 0.228140 0.222021 0.00000 -9.96447 -9.95592 -9.92685 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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 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 -18.81178 -14.01184 -14.00490 -10.01348 -9.98397 -9.96447 -9.95592 -9.92685 -9.91811 -9.91782 -9.91079 -9.90818 -9.90724 -9.90599 -9.90401 -9.90332 -0.99764 -0.91068 -0.81806 -0.78035 -0.74303 -0.71923 -0.68229 -0.67535 -0.64324 -0.60698 -0.58307 -0.54364 -0.53674 -0.51557 -0.49708 -0.48190 -0.45831 -0.43398 -0.42905 -0.41795 -0.41560 -0.39744 -0.39114 -0.38848 -0.37626 -0.37302 -0.36659 -0.33705 -0.32825 -0.31571 -0.31289 -0.30554 -0.29909 -0.28136 -0.25786 -0.24436 -0.23241 -0.22707 -0.21413 -0.20777 -0.08889 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|18 H 1S|2S|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 1.13235 0.85931 0.94881 0.89791 1.10924 1.03484 1.28408 0.30780 0.22228 0.46643 1.15965 0.83036 0.87758 0.73696 0.92197 1.14995 0.88755 -0.11075 0.31411 0.31671 1.15976 0.83028 0.88875 0.74398 1.12084 0.95221 0.85364 0.24933 -0.04020 0.29347 1.17436 0.81386 0.75646 0.45392 0.90617 0.91572 0.78394 -0.14763 -0.19322 0.22083 1.17446 0.81395 0.78052 0.38542 0.89669 0.88421 0.75434 0.05261 0.13423 0.21714 1.17440 0.81400 0.75553 0.56095 0.90989 0.96275 0.73294 0.02963 0.18118 0.22267 1.17440 0.81400 0.75473 0.55788 0.95429 0.91419 0.73860 0.13953 0.07289 0.22964 1.17443 0.81408 0.78749 0.24383 0.81035 0.92684 0.78758 0.01174 0.06629 0.18964 1.17441 0.81414 0.75469 0.52549 0.93829 0.91398 0.75417 0.13181 -0.02863 0.24804 1.17441 0.81414 0.75456 0.52385 0.91214 0.93877 0.75565 -0.05324 0.15662 0.24926 1.17444 0.81415 0.75865 0.52524 0.93043 0.92148 0.74247 0.08800 0.03455 0.24147 1.17431 0.81416 0.75190 0.50740 0.94404 0.90058 0.79599 0.10142 0.07616 0.24655 1.17446 0.81414 0.77498 0.46790 0.88828 0.95278 0.73106 0.11401 0.14006 0.21762 1.17441 0.81415 0.75166 0.63601 0.93745 0.67184 0.98262 0.08452 0.04427 0.20400 1.17448 0.81413 0.76434 0.45425 0.88129 0.95224 0.74232 0.02664 0.05802 0.23606 1.17443 0.81434 0.75287 0.57892 0.93668 0.92580 0.75276 0.21960 0.11516 0.27811 0.51056 0.21084 0.51252 0.22356 0.51589 0.25619 0.51607 0.25772 0.51582 0.25521 0.50819 0.23543 0.51573 0.23349 0.50899 0.24683 0.50894 0.24680 0.51051 0.24396 0.51212 0.26329 0.51248 0.27073 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 O N 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 -0.263050 -0.084092 -0.052057 0.315586 -0.093573 -0.343940 -0.350149 0.187732 -0.226385 -0.226157 -0.230875 -0.312521 -0.275300 -0.300924 -0.103771 -0.548675 0.278600 0.263921 0.227922 0.226216 0.228977 0.256380 0.250781 0.244181 0.244261 0.245528 0.224587 0.216797 0.00000 -3.85838127e-01 -3.33293449e-01 -2.89383912e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9807 -0.8471 -0.0736 1.2980 -83.2529 -80.8535 -98.8683 -2.4370 -0.0392 1.2833 4.4054 6.8047 -11.2100 -2.4370 -0.0392 1.2833 36.2339 13.7643 -6.1461 -9.1883 -18.9510 -2.9326 0.7031 7.2106 -2.1456 -0.8826 -4308.4882 -1474.4725 -122.9232 -26.3122 -17.8515 -101.5209 -36.0047 -32.4734 -64.4282 -984.8747 -928.5652 -331.1317 -5.2140 -13.0599 -18.1316 0 -686.3688062 5.606E-9 7.603E-5 3.2752724,5.0591186,-8.3343909,-1.8118581,-0.0291808,0.954136 C01 [X(C13H12N2O1)] -0.3858381 -0.3332934 -0.0289384 @ 0.000121539 0.000058865 0.000000929 0.000115027 -0.000109960 0.000116431 0.000004134 -0.000078857 0.000101975 0.000012282 -0.000002387 0.000098268 0.000034476 0.000145076 -0.000374370 -0.000077571 0.000019378 0.000040558 -0.000032095 0.000025969 0.000011626 -0.000308424 -0.000001791 0.000073131 0.000035975 0.000011224 -0.000003063 -0.000002295 -0.000032236 -0.000013558 0.000011337 -0.000001552 -0.000004181 0.000065880 0.000044585 -0.000018138 0.000010569 0.000005222 0.000030774 0.000062232 -0.000055637 0.000004193 -0.000086278 -0.000061608 0.000003107 0.000109658 0.000240485 0.000043381 0.000022700 0.000002385 -0.000004133 0.000007650 -0.000016361 -0.000006728 0.000010585 0.000012893 -0.000003117 -0.000004434 -0.000011083 -0.000002550 0.000014624 -0.000006165 0.000002245 -0.000033174 -0.000010530 -0.000006454 -0.000009412 -0.000004083 -0.000003476 -0.000021439 0.000014614 -0.000002632 -0.000011430 -0.000031524 -0.000028643 0.000004160 0.000032610 -0.000038186 -0.000046541 -0.000087522 -0.000015426 -0.000009734 -0.000102009 -0.000001966 200.1518999999999 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000259159 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15345.inp" -scrdir="/scratch/" chk=000259159-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259159 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000076 0.045717 0.010317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.938704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 962.4227575612 184 432 184 56 56 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 28 28 28 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365112 0.000000 4.154710 2.431435 0.000000 4.815215 2.450117 2.449394 0.000000 3.606778 1.378317 1.370958 1.485215 0.000000 6.088101 3.748184 2.840981 1.421011 2.517537 0.000000 5.033555 2.846791 3.749147 1.420625 2.524093 2.453207 0.000000 1.380181 1.352838 2.774684 3.683203 2.333280 4.849965 4.199623 0.000000 7.269339 4.904231 4.250720 2.454132 3.811694 1.409746 2.827432 6.110562 0.000000 6.413935 4.256757 4.903801 2.454408 3.816436 2.828058 1.409986 5.609577 2.449210 0.000000 7.413144 5.112426 5.108889 2.837146 4.322350 2.449486 2.449226 6.432410 1.415688 1.415623 0.000000 2.393753 2.434855 2.441368 4.240201 2.755006 5.106129 5.107376 1.420990 6.483151 6.484478 7.077345 0.000000 3.647995 2.763512 1.369257 3.690853 2.331602 4.210092 4.855377 2.391818 5.619787 6.117713 6.441396 1.404922 0.000000 1.489668 2.737304 5.026036 4.971953 4.115541 6.366629 4.758290 2.449441 7.351869 6.015860 7.207447 3.749457 4.840395 0.000000 2.398675 4.219039 6.410455 6.483294 5.594342 7.877984 6.213426 3.691865 8.853935 7.414783 8.656370 4.785360 6.038439 1.511736 0.000000 3.706101 5.245461 7.562438 7.315294 6.616841 8.734331 6.810985 4.927014 9.574707 7.863150 9.193870 6.099688 7.307327 2.536692 1.354760 0.000000 6.279245 4.068260 2.457654 2.165321 2.701903 1.093943 3.434407 4.945545 2.190060 3.921724 3.450438 4.888779 3.766123 6.793857 8.286244 9.258435 0.000000 4.337209 2.471233 4.076548 2.167900 2.717472 3.436375 1.094000 3.759133 3.921246 2.187237 3.448409 4.896209 4.953359 3.830055 5.232582 5.751520 4.322972 0.000000 8.234148 5.876211 4.891060 3.445732 4.689245 2.173460 3.923072 7.019444 1.095640 3.442496 2.180438 7.246350 6.243724 8.397599 9.904947 10.654666 2.526461 5.016870 0.000000 6.857580 4.899280 5.877152 3.446358 4.696440 3.923810 2.174415 6.233241 3.442431 1.095752 2.180187 7.248865 7.026058 6.230335 7.519716 7.780684 5.017458 2.522967 4.348342 0.000000 8.457909 6.182598 6.178725 3.933109 5.418312 3.442190 3.441868 7.511905 2.182386 2.182007 1.095963 8.173307 7.521181 8.171539 9.589077 10.040712 4.359433 4.356534 2.513110 2.512166 0.000000 2.641693 3.418566 3.435853 5.331130 3.845968 6.173823 6.168796 2.196841 7.559797 7.556031 8.168269 1.091023 2.197929 4.124905 4.862132 6.215467 5.893032 5.888829 8.297584 8.291909 9.264230 0.000000 4.561222 3.857989 2.094759 4.542612 3.309414 4.802345 5.804695 3.404858 6.191304 6.996518 7.165088 2.178504 1.095179 5.845927 6.958445 8.261120 4.139073 5.992942 6.665493 7.955346 8.216455 2.557930 0.000000 2.121470 2.672154 4.996678 4.651330 3.972802 6.045502 4.311814 2.720876 6.944881 5.505229 6.721070 4.059022 4.990894 1.106120 2.191770 2.919722 6.552578 3.366277 8.000984 5.674366 7.653396 4.565842 6.027263 0.000000 2.121228 2.659167 4.981173 4.635626 3.956880 6.029294 4.298496 2.712516 6.929428 5.493182 6.707508 4.050366 4.978319 1.106030 2.192019 2.913722 6.535850 3.354737 7.985119 5.664775 7.640575 4.560444 6.014919 1.784973 0.000000 2.428835 4.640598 6.583071 7.035912 5.969528 8.383607 6.953167 3.808943 9.464933 8.227238 9.401021 4.630150 5.986597 2.212228 1.097596 2.133730 8.666338 6.042105 10.481602 8.425797 10.378113 4.459901 6.792769 2.962210 2.968018 0.000000 4.526004 6.265551 8.527628 8.391745 7.642762 9.808590 7.905488 5.826769 10.666043 8.950559 10.286327 6.897988 8.171534 3.530623 2.135955 1.094525 10.305833 6.845417 11.744341 8.842516 11.125930 6.877700 9.075680 3.943660 3.939886 2.477353 0.000000 4.211903 5.295854 7.704937 7.101255 6.618117 8.517217 6.400991 5.257053 9.218863 7.312489 8.690440 6.554905 7.642600 2.813237 2.151136 1.097165 9.154158 5.310907 10.312211 7.098915 9.461835 6.830644 8.658184 2.942119 2.930132 3.122854 1.865436 0.000000 C13H12N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,11,9,10,6,7,12,13,14,4,8,5,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.2,15.2/rA:28ON2N2C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s2s3s4;s4;s4;s1s2;s6;s7;s9s10;s8;s3s12;s1;s14;s15;s6;s7;s9;s10;s11;s12;s13;s14;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8595986 0.2853112 0.2145057 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= 7260 NPrTT= 37500 LenC2= 6461 LenP2D= 21444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 9.06D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -686.157036097016 -686.216752110908 -0.059716013893 -686.344226320358 -0.127474209449 -686.351613997429 -0.007387677071 -686.367078711161 -0.015464713731 -686.368520731873 -0.001442020712 -686.368629952807 -0.000109220934 -686.368639614266 -0.000009661460 -686.368642386240 -0.000002771974 -686.368782823109 -0.000140436869 -686.368782920017 -0.000000096908 -686.368782985889 -0.000000065873 -686.368783070881 -0.000000084992 -686.368783079274 -0.000000008393 -686.368783079842 -0.000000000568 -686.368783079883 -0.000000000041 -686.368783079884 -0.000000000001 -686.368783080 17 6.829998486481e+02 -3.522301773905e+03 1.190510384616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022829. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 5.15D+02 1.45D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.45D+02 2.13D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 6.77D-01 9.44D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 3.39D-04 1.62D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 9.40D-08 2.64D-05. 12 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 1.35D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.58D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.641 11.876 192.513 0.091 -0.056 63.987 422.254 20.363 391.573 0.487 -0.248 96.315 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1271.500S 2018-02-21T09:42:47.000+01:00 -18.81178 -14.01184 -14.00490 -10.01347 -9.98397 -9.96447 -9.95591 -9.92684 -9.91812 -9.91782 -9.91079 -9.90818 -9.90724 -9.90599 -9.90401 -9.90332 -0.99764 -0.91068 -0.81806 -0.78034 -0.74302 -0.71923 -0.68229 -0.67535 -0.64324 -0.60698 -0.58306 -0.54364 -0.53674 -0.51557 -0.49708 -0.48190 -0.45831 -0.43398 -0.42905 -0.41795 -0.41560 -0.39744 -0.39114 -0.38848 -0.37626 -0.37303 -0.36659 -0.33705 -0.32825 -0.31571 -0.31289 -0.30554 -0.29909 -0.28136 -0.25786 -0.24436 -0.23242 -0.22708 -0.21413 -0.20777 -0.08889 -0.06700 -0.03808 -0.03524 -0.01212 0.03824 0.06571 0.09421 0.10395 0.10612 0.11917 0.12183 0.12643 0.13170 0.13689 0.14183 0.14668 0.15498 0.16586 0.17603 0.17889 0.19663 0.20216 0.20975 0.21281 0.22020 0.23592 0.23979 0.24868 0.25788 0.26545 0.27164 0.27342 0.28230 0.28242 0.30124 0.30736 0.30911 0.31815 0.32658 0.33321 0.33930 0.34226 0.34445 0.36115 0.36153 0.37210 0.37296 0.37956 0.38512 0.38663 0.39055 0.39231 0.39934 0.40486 0.41787 0.41873 0.42517 0.43899 0.46634 0.47240 0.48079 0.49078 0.50085 0.52362 0.54075 0.55871 0.56875 0.58413 0.59002 0.59732 0.62287 0.63336 0.65123 0.65907 0.67021 0.68989 0.69919 0.74234 0.75025 0.79009 0.79265 0.82865 0.85957 0.87209 0.88684 0.90768 0.91860 0.93894 0.94753 0.97823 0.98923 0.99691 1.03317 1.05018 1.07603 1.08449 1.12530 1.13183 1.15680 1.17783 1.18343 1.20051 1.22940 1.28309 1.31014 1.33984 1.35979 1.45176 1.49613 1.50781 1.77259 22.27941 22.38477 22.39264 22.50070 22.50538 22.55213 22.55864 22.60183 22.66513 22.67559 22.68651 22.69365 22.77921 31.51206 31.56355 41.54103 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 O N 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 -0.263036 -0.084051 -0.052110 0.315609 -0.093524 -0.343919 -0.350183 0.187691 -0.226364 -0.226174 -0.230882 -0.312536 -0.275320 -0.300935 -0.103749 -0.548729 0.278593 0.263913 0.227913 0.226228 0.228984 0.256385 0.250783 0.244192 0.244267 0.245540 0.224595 0.216817 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 O N N C C C C C C C C C C C C C -0.263036 -0.084051 -0.052110 0.315609 -0.093524 -0.065327 -0.086269 0.187691 0.001549 0.000054 -0.001898 -0.056150 -0.024536 0.187524 0.141791 -0.107316 0.00000 3.95558023e-01 -3.22979985e-01 2.92837719e-04 2.34641039e+02 1.18758741e+01 1.92513330e+02 9.11652662e-02 -5.60172386e-02 6.39874439e+01 -97.9521 -5.3702 -4.9326 0.0008 0.0009 0.0010 4.8307 34.2257 58.9775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -97.9487 34.1389 58.9566 62.5503 83.5596 119.1663 151.6890 210.5458 233.9373 252.8631 324.3935 336.3034 406.1053 421.2853 430.1594 492.7980 523.8163 548.6115 606.7856 618.6073 634.7424 665.0782 703.4540 724.2444 760.1845 811.6800 837.1362 866.3215 875.9036 909.1924 935.9981 936.5514 955.2609 968.6324 978.5473 984.2159 990.2102 999.2885 1003.9245 1009.6224 1022.4909 1056.0251 1078.8964 1099.1436 1138.2426 1171.4091 1178.3332 1184.0261 1245.0485 1270.5764 1271.8159 1283.2714 1312.0586 1327.6584 1375.2073 1389.1918 1404.8207 1430.0713 1440.5496 1461.3981 1488.0906 1524.6396 1537.8615 1588.7142 1612.8452 1662.9755 2993.5446 3050.6849 3095.2922 3126.0629 3130.5629 3138.5416 3144.0075 3154.5778 3167.5346 3174.0832 3197.8285 3205.5968 1.8798 3.8232 3.1920 4.5267 4.1982 2.9795 4.4729 5.5488 6.6516 3.9519 6.3953 4.4323 2.8793 3.4966 4.8343 3.3707 4.2206 1.3674 7.9363 7.0850 7.5770 4.4457 1.7368 7.1894 2.4349 2.4940 1.7071 1.2446 4.4389 2.6124 1.3118 9.0588 1.4340 1.4013 1.2183 4.1221 6.2702 1.3677 1.4499 1.3300 2.2936 1.8227 1.4832 2.5256 2.1027 1.0566 1.1288 1.0644 3.6868 2.7315 1.9338 1.6490 1.3966 1.4965 4.3948 6.0198 2.4552 1.2261 2.2865 1.1075 2.7805 6.3107 5.8403 6.4721 6.2001 4.9205 1.0570 1.1055 1.0613 1.0851 1.0941 1.0895 1.0916 1.0945 1.0947 1.0987 1.0966 1.1140 0.0106 0.0026 0.0065 0.0104 0.0173 0.0249 0.0606 0.1449 0.2145 0.1489 0.3965 0.2954 0.2798 0.3656 0.5270 0.4823 0.6823 0.2425 1.7216 1.5974 1.7986 1.1586 0.5064 2.2218 0.8290 0.9681 0.7049 0.5504 2.0065 1.2723 0.6771 4.6815 0.7710 0.7746 0.6873 2.3526 3.6223 0.8047 0.8610 0.7988 1.4128 1.1976 1.0172 1.7977 1.6051 0.8542 0.9235 0.8792 3.3672 2.5981 1.8429 1.5999 1.4165 1.5542 4.8969 6.8447 2.8548 1.4774 2.7956 1.3936 3.6277 8.6430 8.1381 9.6247 9.5024 8.0174 5.5810 6.0618 5.9907 6.2478 6.3178 6.3231 6.3572 6.4171 6.4712 6.5219 6.6073 6.7444 2.4040 0.0674 0.0064 0.2568 0.3311 7.6260 1.9567 8.4760 0.1337 2.2845 1.1202 0.7805 0.0231 2.0331 8.0777 1.9363 0.0833 15.9676 0.6474 0.0195 11.9357 4.4479 55.6875 4.3420 41.3720 31.3643 32.6572 0.0304 13.7116 16.6410 68.2547 2.7252 6.0961 0.0300 24.0770 100.2558 2.4181 0.5444 12.4268 1.3435 13.1590 5.0274 6.7142 15.6951 0.6087 0.1196 26.8483 0.8474 116.4345 54.2733 61.9770 100.0215 15.1406 2.0168 50.4611 78.4193 294.9274 14.6201 6.3808 22.8990 8.4914 211.0896 278.8963 1.2238 4.0946 11.6484 9.2653 18.0908 7.8718 0.0068 4.1329 15.7678 26.5765 26.4989 11.9884 17.7230 3.1208 23.2952 8 7 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 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 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