Gaussian 09 GINC-KIMIK2075 CBGUSER 000266329 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.19089999999989 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20669.inp" -scrdir="/scratch/" chk=000266329.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 000266329 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 6 16 8 14 14 14 15 24 6 15 8 9 10 17 18 11 19 12 20 13 21 13 22 23 16 25 1.7644 1.7238 1.4748 1.3871 1.2022 1.4131 1.4026 1.0266 1.2423 1.4498 1.4996 1.4029 1.4029 1.1053 1.1053 1.3975 1.0894 1.3975 1.0894 1.3988 1.0891 1.3988 1.0891 1.089 1.3771 1.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 14 14 15 6 1 8 8 9 2 2 2 7 7 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 3 4 4 5 1 1 15 1 2 4 4 4 5 6 7 7 7 8 8 8 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 16 14 15 24 24 15 5 9 10 10 7 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 3 4 4 5 16 16 15 25 25 91.3378 115.0034 125.224 117.7476 117.0284 114.6945 112.3274 120.0316 120.0314 119.937 103.4494 107.7639 107.7631 114.004 114.0035 109.3436 119.9015 120.1291 119.9689 119.9015 120.1289 119.969 120.1262 119.8755 119.9982 120.1262 119.8756 119.9981 120.0041 119.9979 119.9979 124.3711 104.9722 130.6567 121.8999 125.8111 112.2891 109.3512 122.3481 128.3006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 14 14 14 8 8 15 15 24 24 14 14 24 24 15 6 6 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 4 4 5 5 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 6 16 16 8 8 8 14 14 14 14 14 14 15 15 15 15 6 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 5 15 25 7 17 18 3 4 2 3 2 3 5 16 5 16 1 4 16 2 17 18 2 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 1 25 1 25 -0.0014 0.0017 179.9993 179.994 58.9413 -58.9542 0.002 179.9997 -179.9902 0.0072 0.0069 -179.9957 0.0122 -179.9893 -179.9849 0.0136 0.0007 179.9993 0.0006 -89.9902 26.7464 153.2743 89.9677 -153.2957 -26.7678 -179.3863 0.8791 0.6558 -179.0788 179.3864 -0.8793 -0.6556 179.0786 -0.2381 179.8528 179.4969 -0.4122 0.2378 -179.853 -179.4969 0.4123 -0.1804 179.9123 179.7286 -0.1787 0.1805 -179.9122 -179.7286 0.1787 179.9997 0.0023 -0.0017 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5929 LenP2D= 19431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.04D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00565 0.00748 0.01352 0.01503 0.01579 0.01857 0.01922 0.02071 0.02089 0.02108 0.02109 0.02111 0.02116 0.02130 0.02180 0.02265 0.03352 0.03724 0.05937 0.06846 0.07019 0.07208 0.11571 0.12807 0.13960 0.14810 0.15578 0.15989 0.15990 0.15996 0.16012 0.16683 0.20517 0.21753 0.21987 0.23203 0.23308 0.23602 0.24384 0.24963 0.28276 0.28533 0.31104 0.31726 0.32965 0.33125 0.33700 0.34841 0.34896 0.34921 0.34929 0.35007 0.36281 0.37375 0.40567 0.41717 0.41794 0.43469 0.44265 0.45334 0.45725 0.45846 0.47069 0.48475 0.52405 0.55408 0.70026 0.91911 RFO step: Lambda=-6.01512113D-08. 1 2 0.00105378 0.00000040 0.00000021 0.00000009 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 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 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 3.77073 3.32278 2.85377 2.63848 2.37777 2.62181 2.65211 1.93198 2.42477 2.65201 2.85696 2.68011 2.68200 2.08028 2.08492 2.66909 2.07312 2.66870 2.07069 2.67328 2.07037 2.67356 2.07029 2.07077 2.63780 2.05546 1.52289 2.01741 2.17568 2.06084 2.04666 2.07652 1.86740 2.10164 2.10018 2.08137 1.94737 1.78700 1.87637 1.95919 1.95441 1.93112 2.10267 2.08735 2.09316 2.09969 2.07977 2.10365 2.09387 2.09454 2.09476 2.09654 2.09208 2.09456 2.09223 2.09483 2.09612 2.19793 1.89139 2.19380 2.03411 2.26067 1.98840 1.96957 2.14228 2.17134 0.00014 0.00022 -3.14145 -1.54327 2.64113 0.60603 -0.07755 3.07643 3.11509 -0.01414 -0.02331 3.13064 -3.12696 0.01456 0.01146 -3.13019 -0.00049 -3.14095 0.00070 -1.55709 0.43732 2.62189 1.58444 -2.70433 -0.51976 3.13753 -0.00214 -0.00400 3.13951 -3.13801 -0.01011 0.00352 3.13143 0.00253 3.14003 -3.14099 -0.00348 -0.00157 -3.14065 -3.12929 0.01482 -0.00053 3.13869 -3.13804 0.00118 0.00006 -3.13916 3.13913 -0.00009 3.14113 -0.00039 -0.00053 3.14114 -0.00001 -0.00001 -0.00008 -0.00004 -0.00002 0.00002 0.00006 -0.00001 -0.00004 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00022 -0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00007 0.00004 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00007 -0.00008 0.00015 -0.00007 0.00004 -0.00004 -0.00005 0.00006 -0.00001 0.00004 0.00000 0.00000 -0.00005 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00001 0.00003 -0.00001 0.00004 0.00002 -0.00007 -0.00005 -0.00012 -0.00003 -0.00001 0.00003 0.00006 0.00004 -0.00002 -0.00027 -0.00033 -0.00008 -0.00014 0.00036 0.00047 0.00017 0.00028 0.00022 -0.00024 -0.00033 0.00060 0.00059 0.00054 0.00064 0.00063 0.00058 0.00009 0.00009 0.00005 0.00005 -0.00008 -0.00013 -0.00004 -0.00009 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00007 0.00005 0.00016 0.00006 0.00027 0.00018 -0.00008 0.00000 -0.00025 0.00001 -0.00005 0.00003 0.00008 -0.00002 0.00000 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00002 -0.00006 0.00004 -0.00011 0.00007 -0.00004 0.00005 -0.00009 0.00012 -0.00003 0.00007 0.00014 0.00009 -0.00008 -0.00012 -0.00008 0.00005 -0.00003 -0.00001 0.00000 0.00005 -0.00005 -0.00003 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00004 -0.00004 0.00009 0.00011 -0.00011 0.00000 0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00039 -0.00049 -0.00052 -0.00053 0.00007 -0.00003 -0.00062 -0.00072 0.00000 -0.00009 0.00003 0.00041 -0.00059 -0.00022 0.00008 0.00025 -0.00007 -0.00028 -0.00010 -0.00036 -0.00009 0.00009 -0.00017 0.00018 0.00023 -0.00001 0.00004 -0.00023 -0.00008 -0.00004 0.00011 0.00004 0.00005 -0.00001 0.00000 0.00006 0.00006 -0.00010 -0.00010 -0.00003 -0.00007 -0.00003 -0.00008 -0.00003 0.00002 -0.00002 0.00002 -0.00035 -0.00073 0.00001 -0.00036 0.00013 -0.00002 -0.00029 -0.00003 -0.00005 0.00003 0.00013 -0.00002 -0.00007 0.00004 0.00003 0.00005 -0.00005 0.00001 0.00003 0.00000 0.00001 0.00002 0.00004 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00014 0.00019 -0.00004 0.00011 0.00014 0.00010 -0.00013 -0.00008 -0.00011 0.00006 -0.00004 -0.00002 0.00000 0.00007 -0.00007 -0.00004 -0.00002 0.00006 0.00004 -0.00001 -0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00002 0.00010 -0.00008 -0.00002 0.00007 0.00001 -0.00008 -0.00011 -0.00010 0.00036 -0.00051 -0.00049 -0.00047 0.00011 -0.00005 -0.00089 -0.00105 -0.00008 -0.00023 0.00039 0.00087 -0.00042 0.00007 0.00030 0.00001 -0.00040 0.00032 0.00049 0.00017 0.00055 0.00072 0.00041 0.00027 0.00032 0.00004 0.00009 -0.00031 -0.00021 -0.00008 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00006 0.00002 -0.00004 -0.00009 -0.00004 -0.00006 -0.00005 -0.00006 0.00000 0.00002 0.00004 0.00006 -0.00020 -0.00067 0.00028 -0.00019 3.77086 3.32276 2.85348 2.63845 2.37772 2.62184 2.65224 1.93196 2.42470 2.65205 2.85700 2.68016 2.68195 2.08029 2.08496 2.66910 2.07313 2.66872 2.07073 2.67329 2.07037 2.67357 2.07029 2.07078 2.63774 2.05547 1.52284 2.01742 2.17564 2.06088 2.04666 2.07652 1.86741 2.10150 2.10036 2.08132 1.94748 1.78714 1.87647 1.95906 1.95433 1.93100 2.10273 2.08731 2.09315 2.09969 2.07984 2.10357 2.09383 2.09452 2.09483 2.09658 2.09207 2.09453 2.09222 2.09489 2.09608 2.19791 1.89139 2.19382 2.03422 2.26059 1.98838 1.96963 2.14229 2.17126 0.00003 0.00012 -3.14109 -1.54378 2.64063 0.60556 -0.07744 3.07639 3.11420 -0.01519 -0.02339 3.13041 -3.12658 0.01544 0.01104 -3.13013 -0.00019 -3.14094 0.00030 -1.55677 0.43781 2.62206 1.58500 -2.70361 -0.51936 3.13780 -0.00182 -0.00396 3.13960 -3.13833 -0.01032 0.00344 3.13145 0.00255 3.14006 -3.14102 -0.00351 -0.00151 -3.14063 -3.12933 0.01474 -0.00057 3.13862 -3.13808 0.00112 0.00006 -3.13914 3.13917 -0.00003 3.14093 -0.00105 -0.00025 3.14095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.003678 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.608009e-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 1 1 2 2 3 4 4 4 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 6 16 8 14 14 14 15 24 6 15 8 9 10 17 18 11 19 12 20 13 21 13 22 23 16 25 1.9954 1.7583 1.5102 1.3962 1.2583 1.3874 1.4034 1.0224 1.2831 1.4034 1.5118 1.4183 1.4193 1.1008 1.1033 1.4124 1.097 1.4122 1.0958 1.4146 1.0956 1.4148 1.0956 1.0958 1.3959 1.0877 -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 = 0.0001|-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 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 6 8 14 14 15 6 1 8 8 9 2 2 2 7 7 17 7 7 11 7 7 12 9 9 13 10 10 13 11 11 12 2 2 3 4 4 5 1 1 15 1 2 4 4 4 5 6 7 7 7 8 8 8 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 16 14 15 24 24 15 5 9 10 10 7 17 18 17 18 18 11 19 19 12 20 20 13 21 21 13 22 22 12 23 23 3 4 4 5 16 16 15 25 25 87.2554 115.5891 124.6571 118.0774 117.2653 118.9756 106.9943 120.4152 120.3312 119.2536 111.5761 102.3873 107.5081 112.2534 111.9795 110.6449 120.4739 119.5966 119.9295 120.3032 119.1621 120.53 119.9699 120.0085 120.0212 120.1229 119.8673 120.0097 119.8762 120.0247 120.099 125.932 108.3686 125.6953 116.5462 129.5271 113.9267 112.8479 122.7434 124.4087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 14 14 14 8 8 15 15 24 24 14 14 24 24 15 6 6 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 19 19 7 7 20 20 9 9 21 21 10 10 22 22 4 4 5 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 6 16 16 8 8 8 14 14 14 14 14 14 15 15 15 15 6 15 15 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 5 15 25 7 17 18 3 4 2 3 2 3 5 16 5 16 1 4 16 2 17 18 2 17 18 11 19 11 19 12 20 12 20 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 1 25 1 0.0082 0.0125 -179.9919 -88.423 151.3254 34.7229 -4.4434 176.2666 178.4817 -0.8104 -1.3356 179.3723 -179.1619 0.8344 0.6568 -179.3469 -0.0281 -179.9629 0.0402 -89.2148 25.0564 150.2231 90.7818 -154.9469 -29.7802 179.7673 -0.1228 -0.2294 179.8805 -179.7949 -0.5792 0.2018 179.4175 0.1448 179.9107 -179.9655 -0.1996 -0.0901 -179.9457 -179.295 0.8493 -0.0304 179.8335 -179.7963 0.0676 0.0033 -179.8605 179.8587 -0.0051 179.9732 -0.0222 -0.0304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.118126 0.000000 5.282718 2.291734 0.000000 3.912313 2.221137 2.378179 0.000000 2.514363 4.321066 2.902668 2.493667 0.000000 1.764428 5.532111 4.115875 3.567086 1.242318 0.000000 8.443374 2.335139 4.158620 4.533052 6.614227 7.841015 0.000000 7.405046 1.474826 2.711085 3.597530 5.354260 6.595936 1.499644 0.000000 9.056123 3.163500 4.996973 5.208551 7.336783 8.539157 1.402852 2.514501 0.000000 9.055815 3.163282 4.996987 5.208309 7.336462 8.538820 1.402852 2.514499 2.429040 0.000000 10.173432 4.370656 6.345250 6.348330 8.600431 9.786441 2.423973 3.797589 1.397501 2.799647 0.000000 10.173157 4.370497 6.345260 6.348130 8.600155 9.786146 2.423974 3.797588 2.799648 1.397500 2.422776 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0.00195 -0.13978 0.00003 -1.51219 0.02472 0.14080 -0.80839 0.00004 0.04491 0.00051 -1.22843 -0.17310 -0.43803 -0.00055 -0.00011 -1.53086 -0.00078 0.48662 -0.85082 0.00053 0.13073 -1.11812 0.00199 -0.34399 -1.40432 0.16985 0.00026 -0.69692 0.32237 0.00084 -0.11220 0.00061 -0.18154 -0.23617 0.00351 0.44740 -0.43490 0.18029 -0.01748 0.00034 -1.28365 0.03185 -0.30821 -0.13339 0.00081 0.62254 -0.15971 -0.00035 -0.63969 0.00069 -1.28389 4.04140 -0.16807 0.00007 -0.78343 0.05789 1.24888 0.56111 -0.12676 0.38507 -0.00002 -0.05956 -0.20462 -0.18140 -0.04280 -0.04635 -0.01737 0.00328 0.00000 0.00625 -0.00410 -0.00284 0.00000 0.00080 0.09847 -0.09168 0.07441 0.00357 -0.03454 -0.03723 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74115 1.22720 0.97901 1.00662 1.12251 0.81288 1.79744 1.79217 1.80522 0.20999 0.21109 0.20949 0.70072 0.63048 0.78970 0.40357 0.32417 0.80825 1.13237 0.85930 0.94966 0.88487 0.98167 1.16638 1.28558 0.17433 0.38708 0.47869 1.13246 0.85920 0.97770 0.82776 1.28631 1.07286 1.05285 0.39550 0.19914 0.37313 1.15906 0.83126 0.81918 0.72290 0.95268 0.97907 1.20720 0.11881 0.16724 0.47781 1.15996 0.82996 0.91800 0.75547 0.90698 1.09384 0.87020 -0.04603 0.24673 0.25758 1.16037 0.82956 0.93762 0.92565 0.99643 0.91500 0.85845 0.15277 0.20927 0.30430 1.17434 0.81393 0.75720 0.37432 0.87201 0.80765 0.92853 -0.07979 0.09523 -0.24069 1.17439 0.81407 0.74622 0.70384 0.78854 0.82498 0.99058 0.04897 0.08617 0.27230 1.17438 0.81403 0.75490 0.53674 0.88598 0.80360 0.93525 0.12003 0.20548 0.16465 1.17438 0.81403 0.75490 0.53673 0.88599 0.80359 0.93526 0.12007 0.20536 0.16469 1.17439 0.81413 0.75664 0.50504 0.88281 0.79886 0.93974 0.07381 0.18527 0.09745 1.17439 0.81413 0.75664 0.50504 0.88280 0.79888 0.93973 0.07375 0.18538 0.09739 1.17440 0.81415 0.75701 0.51831 0.89719 0.80275 0.91813 0.17134 0.21627 -0.03441 1.17442 0.81432 0.79920 0.11290 0.83098 0.87659 0.80033 0.08422 0.08060 0.14195 1.17441 0.81427 0.77987 0.19492 0.84594 0.85771 0.86018 -0.10931 0.02826 0.20060 1.17420 0.81425 0.74306 0.67976 0.86444 0.96860 0.85612 0.10471 0.24172 0.30787 0.51232 0.24943 0.51232 0.24943 0.51866 0.24093 0.51866 0.24093 0.51892 0.24809 0.51892 0.24809 0.51873 0.24580 0.48295 0.16670 0.50581 0.18614 -3.8419 -4.7996 -0.0026 6.1479 -105.4176 -99.9986 -93.1698 -13.5946 -0.0077 -0.0030 -5.8889 -0.4700 6.3589 -13.5946 -0.0077 -0.0030 -229.7474 3.6026 0.0361 -35.4972 -73.9660 -0.0471 -57.1620 13.5684 -0.0087 0.0213 -8561.9389 -629.6739 -326.8557 156.9047 0.2774 67.8617 -0.0313 0.3099 -0.0956 -1527.7072 -1383.8265 -170.6259 -0.0915 0.0129 73.0536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107703 0.000000 4.683141 2.365283 0.000000 4.017117 2.257257 2.354839 0.000000 2.669206 4.617537 4.309500 2.387379 0.000000 1.995385 5.818142 5.172300 3.562170 1.283136 0.000000 7.778009 2.499077 3.450066 4.380031 6.679557 7.796298 0.000000 7.231713 1.510152 2.809398 3.653312 6.040478 7.192068 1.511840 0.000000 8.838908 3.343389 4.758418 5.252983 7.462125 8.631597 1.418252 2.543251 0.000000 7.538398 3.357051 3.339862 4.744057 6.888520 7.863750 1.419254 2.543044 2.448060 0.000000 9.586852 4.585899 5.704712 6.259420 8.330105 9.437813 2.457270 3.842596 1.412423 2.828193 0.000000 8.402225 4.594898 4.587305 5.838150 7.819955 8.740626 2.455867 3.841112 2.824953 1.412217 2.448825 0.000000 9.389502 5.100709 5.635469 6.515118 8.494112 9.489181 2.838361 4.350198 2.447935 2.449774 1.414638 1.414789 0.000000 4.799046 1.396225 1.258264 1.387400 3.700517 4.778110 3.254123 2.459958 4.342125 3.580621 5.407353 4.816227 5.606107 0.000000 2.635568 3.611095 2.922696 1.403436 1.403381 2.315296 5.562175 4.911625 6.506448 5.673992 7.404465 6.684097 7.484586 2.471646 0.000000 1.758340 4.432931 2.936918 2.532125 2.346672 2.595634 6.065528 5.487544 7.176676 5.881706 7.992213 6.852276 7.849711 3.081507 1.395863 0.000000 8.037297 2.050768 3.768177 4.282883 6.626467 7.829614 2.181294 1.100836 2.698420 3.434871 4.093669 4.611441 4.875398 3.261466 5.614996 6.320456 0.000000 7.049897 2.121392 2.435770 3.886259 6.219694 7.275390 2.179794 1.103294 3.420406 2.710957 4.601160 4.099794 4.872445 2.548215 4.969032 5.298484 1.812605 0.000000 9.238516 3.408934 5.250063 5.419810 7.606648 8.835733 2.179869 2.747826 1.097047 3.441991 2.178219 3.922000 3.441792 4.633380 6.761998 7.587624 2.480118 3.743559 0.000000 6.882551 3.419874 2.664154 4.495468 6.561877 7.441614 2.174988 2.738899 3.437628 1.095759 3.923877 2.183397 3.445946 3.265362 5.251012 5.236044 3.757674 2.501528 4.342315 0.000000 10.479973 5.395856 6.718273 7.067972 9.067537 10.196034 3.448750 4.719652 2.177865 3.923781 1.095592 3.442087 2.179995 6.317290 8.241136 8.918593 4.792716 5.551251 2.507716 5.019464 0.000000 8.484349 5.409293 4.971393 6.395509 8.220869 9.024741 3.447041 4.717628 3.920501 2.176128 3.441947 1.095551 2.179973 5.401429 7.063289 7.034930 5.565518 4.803481 5.017547 2.514475 4.347883 0.000000 10.157414 6.161657 6.613662 7.466547 9.333196 10.279767 3.934166 5.446003 3.440926 3.442699 2.180210 2.181144 1.095806 6.617517 8.368217 8.690676 5.951360 5.948250 4.346849 4.352522 2.511097 2.512266 0.000000 4.684711 2.347158 3.236613 1.022360 2.522947 3.802199 4.579426 3.853841 5.212022 5.174750 6.245649 6.214035 6.690047 2.074922 2.080736 3.400058 4.276794 4.310577 5.198128 5.117031 6.932810 6.881765 7.632964 0.000000 2.518683 4.342492 2.365729 2.909617 3.377555 3.677463 5.666133 5.134952 6.896707 5.316908 7.685542 6.305493 7.428305 2.947797 2.201697 1.087702 6.047010 4.773213 7.409126 4.531554 8.678456 6.405389 8.271048 3.902859 0.000000 1.1841580 0.1807146 0.1737222 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= 176 176 176 176 176 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6050 LenP2D= 19897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.11D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1097.89856475753 -1097.73480682070 0.163757936828 -1098.07965261543 -0.344845794730 -1098.10334460250 -0.023691987075 -1098.17937122163 -0.076026619128 -1098.19639438275 -0.017023161119 -1098.19931456582 -0.002920183070 -1098.19959573017 -0.000281164352 -1098.19967061724 -0.000074887062 -1098.19967286160 -0.000002244366 -1098.19974637665 -0.000073515049 -1098.19974597780 0.000000398847 -1098.19974670391 -0.000000726102 -1098.19974679910 -0.000000095195 -1098.19974683263 -0.000000033527 -1098.19974683381 -0.000000001186 -1098.19974683387 -0.000000000062 -1098.19974683395 -0.000000000075 -1098.19974683392 0.000000000026 -1098.19974683 19 1.094880226996e+03 -4.721026233996e+03 1.457506723128e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51153399e+00 -1.88832343e+00 -1.02024451e-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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.046451148 -0.046032499 -0.000027952 -0.003033990 -0.014191035 -0.000007257 0.023990819 0.062490522 0.000019613 0.009776802 0.006272749 0.000003330 -0.082851854 0.000773511 0.000001770 0.058770852 0.033970461 0.000021200 0.003947709 0.013299666 0.000004040 -0.000620031 0.000554062 0.000000522 0.001952538 0.001590552 -0.004672051 0.001953514 0.001583811 0.004673258 -0.003928061 -0.003468308 -0.009859701 -0.003923549 -0.003480211 0.009856297 -0.009236274 -0.005367472 -0.000001227 -0.009537015 -0.064400096 -0.000018613 -0.010264625 0.017739834 0.000010585 -0.010724861 -0.004253077 -0.000005437 -0.002514208 0.001316298 0.001118921 -0.002513028 0.001317527 -0.001117315 0.002211791 0.002165446 -0.003664220 0.002212771 0.002161110 0.003666863 -0.002151059 -0.001185060 -0.003811464 -0.002149828 -0.001189853 0.003811137 -0.004091851 -0.002147749 -0.000000752 -0.001415248 0.007281613 0.000003700 -0.002312462 -0.006801805 -0.000005246 0.082851854 0.018695476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1098.23535409353 -1098.23561589504 -0.000261801515 -1098.23561494338 0.000000951666 -1098.23561568304 -0.000000739664 -1098.23561673966 -0.000001056621 -1098.23562313884 -0.000006399180 -1098.23562354103 -0.000000402185 -1098.23562327741 0.000000263613 -1098.23562360991 -0.000000332498 -1098.23562362223 -0.000000012318 -1098.23562362559 -0.000000003361 -1098.23562362588 -0.000000000296 -1098.23562362601 -0.000000000126 -1098.23562362601 0.000000000004 -1098.23562363 14 1.093926614539e+03 -4.735385747652e+03 1.465272976245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.136340 -18.818653 -18.771353 -14.090905 -14.078527 -14.071299 -10.071107 -10.013138 -9.970730 -9.959199 -9.927326 -9.919039 -9.918421 -9.917662 -9.916359 -9.914971 -7.736366 -5.757700 -5.753835 -5.749025 -1.029209 -0.994181 -0.947893 -0.895813 -0.789647 -0.768953 -0.733821 -0.710152 -0.685249 -0.647687 -0.610342 -0.580492 -0.558231 -0.537903 -0.536455 -0.499660 -0.488324 -0.471439 -0.442137 -0.429965 -0.422651 -0.419381 -0.409282 -0.403582 -0.385912 -0.381082 -0.376182 -0.365483 -0.338707 -0.325763 -0.324523 -0.322275 -0.308458 -0.306691 -0.287634 -0.268865 -0.254657 -0.245898 -0.237132 -0.236146 -0.216327 -0.111560 -0.087946 -0.060620 -0.048973 -0.046825 0.012221 0.026171 0.046166 0.065937 0.085870 0.091024 0.092302 0.120492 0.124662 0.125942 0.129948 0.144249 0.148714 0.155318 0.169544 0.173373 0.177455 0.211890 0.215710 0.227607 0.238903 0.240456 0.255939 0.264330 0.269792 0.272025 0.283307 0.302680 0.306594 0.308326 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-0.12215 -0.62942 1.17869 0.80955 0.93673 1.07898 -0.08018 -0.09085 -0.26541 0.40135 -0.25163 -0.44065 -0.07384 0.48464 -0.00521 -0.21587 0.63385 0.08379 -0.16479 0.03381 0.52962 2.04589 0.11661 -0.67191 0.63188 -0.08635 0.24222 -1.35699 0.15346 -0.14565 0.57525 -0.23894 -0.54248 -0.45557 0.60322 0.48866 -0.07170 -0.14238 -0.46004 0.46408 -1.03370 -0.57604 -0.70599 -0.23402 -0.43209 -0.16308 0.20003 -0.05729 -1.07355 -0.47746 0.07421 0.34346 -0.80271 -2.50055 0.26510 2.51267 -0.18752 -0.05731 1.40083 -1.55707 0.66842 -0.41938 0.61055 0.00029 -0.05361 0.18192 -0.25442 -0.04060 -0.05462 -0.02284 0.00845 0.00429 0.00413 -0.01783 0.00913 0.00671 0.00798 0.08879 -0.08840 0.09720 0.03740 -0.02568 -0.05249 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74117 1.22716 0.97981 1.00644 1.11424 0.87090 1.79602 1.79603 1.80019 0.21103 0.21129 0.21042 0.67003 0.66444 0.72071 0.47755 0.56102 0.66258 1.13240 0.85930 0.95086 0.89328 1.03953 1.20353 1.17048 0.25363 0.41482 0.36756 1.13251 0.85920 0.97134 0.86143 1.23279 1.07474 1.07817 0.43542 0.31168 0.33011 1.15904 0.83124 0.82279 0.70833 1.01735 1.05779 1.07581 0.18236 0.23869 0.29523 1.15986 0.83017 0.90540 0.73376 0.89816 0.99110 1.00114 0.05237 0.25714 0.22257 1.16076 0.82928 0.96687 0.95902 0.95254 0.86494 0.79664 0.20424 0.28620 0.18285 1.17439 0.81405 0.75784 0.36555 0.86193 0.82453 0.90436 -0.03843 0.06747 -0.19721 1.17442 0.81406 0.74396 0.71834 0.77025 0.84811 0.97044 0.07206 0.15110 0.21697 1.17441 0.81406 0.75512 0.54611 0.86821 0.80528 0.93167 0.09532 0.18049 0.20789 1.17441 0.81403 0.75548 0.56143 0.88537 0.81325 0.90662 0.16114 0.23374 0.05759 1.17442 0.81416 0.75612 0.52161 0.87955 0.81610 0.90844 0.14899 0.21227 -0.00711 1.17442 0.81415 0.75639 0.52147 0.86356 0.80651 0.93360 0.04055 0.15672 0.15943 1.17444 0.81417 0.75751 0.53261 0.87820 0.80551 0.91365 0.14548 0.16926 0.03894 1.17449 0.81437 0.80034 0.12808 0.81806 0.83941 0.81688 0.08459 0.10841 0.09840 1.17438 0.81431 0.77943 0.18153 0.83661 0.85194 0.88398 -0.02586 0.08953 0.07831 1.17436 0.81421 0.75291 0.68404 0.85437 0.91824 0.85124 0.15039 0.25675 0.18383 0.51456 0.25645 0.50867 0.24507 0.51558 0.24991 0.51215 0.22159 0.51569 0.25449 0.51547 0.25377 0.51552 0.25227 0.48098 0.16248 0.49290 0.17050 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 S O O N N N C C C C C C C C C C H H H H H H H H H 0.278980 -0.285391 -0.287389 -0.388641 -0.051673 -0.203330 0.465518 -0.479724 -0.378574 -0.363064 -0.224555 -0.226799 -0.229777 0.316960 0.335843 -0.640333 0.228992 0.246261 0.234505 0.266253 0.229825 0.230755 0.232219 0.356542 0.336597 0.00000 -1.47649402e+00 3.94493475e-01 -3.53716554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7529 1.0027 -0.8991 3.9872 -105.2635 -105.0805 -92.0259 11.2208 -0.1146 1.1988 -4.4735 -4.2905 8.7640 11.2208 -0.1146 1.1988 -190.2185 100.0683 -57.3312 -50.4827 48.4924 -11.1497 -41.5833 32.1551 -25.0943 2.0549 -6935.6310 -714.9922 -867.3865 859.0714 -421.9238 516.8656 62.4167 -384.2912 73.0350 -1381.8493 -1185.7268 -251.5707 36.8285 -119.4861 146.9045 0 -1098.2356236 7.437E-9 2.985E-5 -3.3259682,-3.1898752,6.5158434,8.3423896,-0.0852334,0.8913045 C01 [X(C10H9N3O2S1)] -1.476494 0.3944935 -0.3537166 @ -0.000011638 -0.000014553 0.000001257 -0.000039207 0.000074796 0.000035832 -0.000009626 -0.000023289 -0.000005835 -0.000075181 -0.000025494 -0.000013882 0.000035454 -0.000038954 0.000040529 -0.000030138 0.000028537 -0.000043215 0.000021765 0.000037571 0.000043687 0.000092468 -0.000087862 -0.000017122 -0.000012112 0.000004427 -0.000001703 -0.000014284 -0.000019044 -0.000024927 -0.000008558 -0.000001977 -0.000011068 -0.000003772 -0.000001888 0.000001634 -0.000004490 -0.000011044 -0.000002346 -0.000013182 0.000037535 -0.000022736 0.000095751 0.000049079 -0.000003832 -0.000021232 -0.000061510 0.000008804 -0.000009907 0.000023541 0.000006292 -0.000008430 0.000018829 0.000015255 0.000004124 0.000008247 -0.000006247 0.000004222 -0.000001917 0.000020486 0.000002773 0.000003469 -0.000014407 -0.000001152 -0.000015530 0.000003816 -0.000000566 -0.000004032 0.000000972 0.000002794 0.000014840 -0.000001073 0.000004122 0.000006225 -0.000010168 226.19089999999989 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000266329 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.19089999999989 0 1 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22487.inp" -scrdir="/scratch/" chk=000266329-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 000266329 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000484 0.000082 0.093767 0.032453 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.203512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1077.9504897347 186 432 186 61 61 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 25 25 25 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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107704 0.000000 4.683142 2.365283 0.000000 4.017117 2.257257 2.354839 0.000000 2.669206 4.617537 4.309500 2.387378 0.000000 1.995385 5.818143 5.172300 3.562170 1.283136 0.000000 7.778009 2.499077 3.450066 4.380031 6.679556 7.796298 0.000000 7.231713 1.510152 2.809398 3.653312 6.040478 7.192068 1.511840 0.000000 8.838908 3.343389 4.758418 5.252983 7.462125 8.631597 1.418253 2.543251 0.000000 7.538399 3.357051 3.339862 4.744057 6.888520 7.863750 1.419254 2.543045 2.448060 0.000000 9.586853 4.585899 5.704711 6.259421 8.330105 9.437814 2.457270 3.842597 1.412423 2.828194 0.000000 8.402226 4.594898 4.587304 5.838150 7.819955 8.740626 2.455866 3.841113 2.824953 1.412217 2.448826 0.000000 9.389502 5.100709 5.635469 6.515119 8.494112 9.489181 2.838361 4.350198 2.447935 2.449774 1.414638 1.414788 0.000000 4.799047 1.396225 1.258263 1.387401 3.700517 4.778110 3.254122 2.459957 4.342125 3.580621 5.407353 4.816226 5.606107 0.000000 2.635569 3.611096 2.922696 1.403436 1.403382 2.315296 5.562175 4.911625 6.506448 5.673992 7.404465 6.684097 7.484587 2.471647 0.000000 1.758341 4.432932 2.936918 2.532125 2.346673 2.595634 6.065527 5.487544 7.176677 5.881706 7.992214 6.852276 7.849711 3.081508 1.395864 0.000000 8.037297 2.050767 3.768177 4.282883 6.626466 7.829614 2.181294 1.100836 2.698420 3.434871 4.093669 4.611440 4.875398 3.261466 5.614995 6.320455 0.000000 7.049898 2.121392 2.435770 3.886259 6.219694 7.275390 2.179794 1.103294 3.420405 2.710957 4.601160 4.099794 4.872445 2.548214 4.969032 5.298484 1.812605 0.000000 9.238516 3.408934 5.250063 5.419811 7.606648 8.835734 2.179869 2.747826 1.097047 3.441991 2.178219 3.921999 3.441792 4.633379 6.761998 7.587624 2.480118 3.743559 0.000000 6.882552 3.419874 2.664153 4.495467 6.561876 7.441614 2.174988 2.738899 3.437628 1.095759 3.923877 2.183397 3.445946 3.265361 5.251012 5.236043 3.757673 2.501528 4.342314 0.000000 10.479974 5.395856 6.718273 7.067972 9.067537 10.196035 3.448751 4.719652 2.177865 3.923782 1.095592 3.442087 2.179996 6.317291 8.241136 8.918594 4.792716 5.551252 2.507716 5.019464 0.000000 8.484350 5.409293 4.971393 6.395509 8.220869 9.024741 3.447041 4.717629 3.920500 2.176128 3.441947 1.095550 2.179973 5.401429 7.063289 7.034930 5.565517 4.803481 5.017546 2.514475 4.347883 0.000000 10.157414 6.161657 6.613661 7.466547 9.333196 10.279767 3.934166 5.446004 3.440926 3.442699 2.180210 2.181144 1.095806 6.617517 8.368217 8.690676 5.951360 5.948250 4.346849 4.352522 2.511097 2.512265 0.000000 4.684712 2.347158 3.236613 1.022360 2.522947 3.802199 4.579425 3.853840 5.212022 5.174750 6.245649 6.214034 6.690047 2.074922 2.080736 3.400059 4.276793 4.310576 5.198128 5.117030 6.932810 6.881764 7.632963 0.000000 2.518684 4.342492 2.365729 2.909616 3.377555 3.677463 5.666132 5.134952 6.896707 5.316908 7.685542 6.305492 7.428305 2.947797 2.201696 1.087701 6.047009 4.773213 7.409126 4.531553 8.678456 6.405389 8.271047 3.902859 0.000000 C10H9N3O2S 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 0 226.19089999999989 AuxInfo=1/0/N:13,11,12,9,10,8,16,7,15,14,4,5,6,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:25SOO1NN2N2C3CC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s1s5;;s2s7;s7;s7;s9;s10;s11s12;s2s3s4;s4s5;s1s15;s8;s8;s9;s10;s11;s12;s13;s4;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1841579 0.1807145 0.1737221 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= 7021 NPrTT= 35873 LenC2= 6050 LenP2D= 19897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.11D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1097.96376667716 -1097.29393751497 0.669829162188 -1097.80926477060 -0.515327255633 -1098.01362075771 -0.204355987108 -1098.16115018565 -0.147529427945 -1098.21923077359 -0.058080587931 -1098.23318796577 -0.013957192186 -1098.23498531196 -0.001797346191 -1098.23550227910 -0.000516967136 -1098.23557745266 -0.000075173566 -1098.23558020429 -0.000002751630 -1098.23561943405 -0.000039229757 -1098.23561848799 0.000000946058 -1098.23561974431 -0.000001256314 -1098.23561965451 0.000000089794 -1098.23561988744 -0.000000232924 -1098.23561990298 -0.000000015542 -1098.23561990346 -0.000000000480 -1098.23561990352 -0.000000000062 -1098.23561990354 -0.000000000021 -1098.23561990355 -0.000000000004 -1098.23561990 21 1.093926735510e+03 -4.735385612121e+03 1.465272766973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509286. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 3.92D+02 9.25D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 2.81D+02 3.75D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 1.24D+00 1.66D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 1.53D-03 8.29D-03. 65 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 8.38D-07 8.56D-05. 14 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 9.47D-11 1.27D-06. 3 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 1.63D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.585 12.970 140.632 -12.235 -19.264 109.281 328.546 48.764 349.715 -36.008 -108.961 256.904 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1137.300S Sun Mar 4 04:09:38 2018 -88.13634 -18.81866 -18.77138 -14.09091 -14.07853 -14.07131 -10.07112 -10.01315 -9.97072 -9.95921 -9.92731 -9.91904 -9.91841 -9.91766 -9.91635 -9.91496 -7.73636 -5.75770 -5.75383 -5.74902 -1.02922 -0.99418 -0.94791 -0.89582 -0.78964 -0.76896 -0.73382 -0.71015 -0.68524 -0.64769 -0.61034 -0.58049 -0.55822 -0.53790 -0.53646 -0.49966 -0.48833 -0.47143 -0.44214 -0.42996 -0.42265 -0.41938 -0.40929 -0.40359 -0.38591 -0.38108 -0.37618 -0.36549 -0.33870 -0.32576 -0.32452 -0.32228 -0.30847 -0.30669 -0.28764 -0.26887 -0.25467 -0.24590 -0.23713 -0.23614 -0.21633 -0.11156 -0.08795 -0.06061 -0.04897 -0.04683 0.01221 0.02616 0.04617 0.06594 0.08589 0.09101 0.09229 0.12050 0.12466 0.12594 0.12996 0.14426 0.14871 0.15532 0.16955 0.17335 0.17744 0.21188 0.21573 0.22757 0.23893 0.24039 0.25596 0.26435 0.26978 0.27202 0.28334 0.30269 0.30661 0.30830 0.32240 0.33335 0.33574 0.33950 0.34226 0.34864 0.35291 0.36113 0.37306 0.38172 0.38740 0.39254 0.39976 0.40926 0.41308 0.42949 0.43299 0.44023 0.45630 0.46265 0.47926 0.48309 0.50508 0.51418 0.52073 0.54356 0.55495 0.55976 0.57718 0.59054 0.60688 0.61027 0.61577 0.62295 0.63736 0.65227 0.67282 0.67863 0.71824 0.73698 0.75840 0.75983 0.77143 0.80081 0.82136 0.83252 0.87160 0.89179 0.90500 0.91875 0.93234 0.96702 0.98025 1.00262 1.02650 1.05517 1.09830 1.10760 1.13098 1.16741 1.18004 1.23187 1.27710 1.30876 1.31483 1.35108 1.42167 1.47861 1.65577 1.72359 5.05863 5.09813 5.13406 7.31330 22.27215 22.32007 22.36885 22.50881 22.54257 22.58192 22.59714 22.64206 22.66112 22.76415 31.31134 31.45449 31.49082 41.50195 41.51872 191.54742 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 S O O N N N C C C C C C C C C C H H H H H H H H H 0.278990 -0.285376 -0.287296 -0.388616 -0.051662 -0.203283 0.466009 -0.479566 -0.378664 -0.363362 -0.224455 -0.226825 -0.229850 0.316785 0.335676 -0.640304 0.228949 0.246163 0.234548 0.266238 0.229774 0.230742 0.232246 0.356554 0.336584 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 S O O N N N C C C C C C C C C C 0.278990 -0.285376 -0.287296 -0.032062 -0.051662 -0.203283 0.466009 -0.004455 -0.144116 -0.097123 0.005319 0.003917 0.002395 0.316785 0.335676 -0.303719 0.00000 -1.54790346e+00 -1.56463738e-01 -1.99606062e-01 2.00585381e+02 1.29702423e+01 1.40632425e+02 -1.22346785e+01 -1.92641716e+01 1.09280955e+02 -4.0245 -0.0015 0.0016 0.0020 2.1117 11.6862 20.9800 33.2328 40.1758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.7774 33.0552 40.1389 75.8315 90.8450 109.2835 156.6752 232.2335 245.2879 290.1223 325.0602 340.3772 359.1318 392.3021 403.8674 455.6436 488.2456 580.0389 616.9556 617.8239 628.5751 654.6972 662.2367 696.1073 704.2303 743.1981 768.0648 813.8974 816.5680 829.0340 857.2020 859.8753 935.4388 946.6750 968.5668 981.6763 989.3783 993.8378 1001.4749 1027.0486 1091.7463 1135.8429 1169.4862 1174.6223 1189.4103 1222.7291 1238.4084 1250.3168 1330.1488 1347.9692 1380.1672 1386.3189 1442.9912 1461.7322 1484.9049 1491.3725 1552.0471 1594.9080 1615.0097 1641.7963 3040.8378 3116.5840 3121.7828 3130.0186 3141.9859 3153.1357 3166.7875 3249.7410 3554.3817 6.3251 5.3332 6.1493 8.2932 8.2544 6.2045 6.2015 7.1470 8.2002 6.9825 5.2388 4.6978 8.6175 3.2577 2.8058 6.6868 4.2179 5.0442 2.7885 1.7170 5.0184 8.3666 6.6667 6.5318 1.9421 3.8187 3.0351 1.3033 3.2266 5.3585 1.5190 3.6572 1.4852 3.1849 2.2172 1.4495 4.4943 4.3045 1.3341 2.2124 1.5149 1.9401 2.0863 1.0544 1.1209 2.8669 1.1626 4.4371 1.2597 1.2716 9.5880 8.1375 2.1764 1.1308 2.2981 2.1576 9.5948 6.0862 6.0871 8.8875 1.0590 1.1069 1.0876 1.0873 1.0919 1.0964 1.1016 1.0939 1.0769 0.0016 0.0034 0.0058 0.0281 0.0401 0.0437 0.0897 0.2271 0.2907 0.3463 0.3261 0.3207 0.6548 0.2954 0.2696 0.8179 0.5924 0.9999 0.6254 0.3861 1.1682 2.1129 1.7226 1.8648 0.5675 1.2427 1.0549 0.5087 1.2676 2.1699 0.6576 1.5932 0.7657 1.6817 1.2255 0.8230 2.5920 2.5050 0.7884 1.3750 1.0638 1.4747 1.6812 0.8572 0.9343 2.5254 1.0505 4.0868 1.3132 1.3613 10.7607 9.2144 2.6700 1.4236 2.9855 2.8274 13.6175 9.1215 9.3543 14.1146 5.7692 6.3346 6.2450 6.2762 6.3511 6.4226 6.5091 6.8065 8.0160 0.0189 0.0850 0.0624 0.0823 12.4730 2.6589 1.3991 16.0582 2.3514 4.1739 7.6841 12.8293 27.9947 9.9134 0.0155 1.2257 14.0431 23.4645 31.1333 53.9659 6.8029 1.7306 9.5448 30.1555 67.1338 42.7287 47.2510 50.1932 18.4263 17.2902 9.1690 32.8994 9.2982 79.8704 21.5801 4.9212 61.3469 152.3358 0.3060 2.8119 7.9527 120.8717 199.6262 0.1490 0.1913 30.3179 10.7611 175.2907 1.9823 14.0491 141.0184 1.2692 9.3690 19.0695 3.4123 316.8187 467.6077 1.8699 0.5732 169.6446 31.9505 4.0387 6.2919 1.4039 16.2841 26.3353 19.3087 18.4925 67.1117 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.12 0.09 0.11 -0.01 -0.11 -0.12 -0.04 -0.06 -0.06 -0.03 -0.08 -0.08 -0.07 -0.02 0.00 -0.10 0.04 0.06 0.05 -0.01 -0.03 -0.04 -0.06 -0.07 0.17 0.05 0.13 0.01 -0.03 -0.13 0.26 0.10 0.18 0.10 0.02 -0.08 0.22 0.08 0.07 -0.03 -0.08 -0.09 -0.06 -0.03 -0.02 -0.09 0.02 0.03 -0.08 -0.04 -0.05 -0.07 -0.07 -0.09 0.19 0.07 0.21 -0.07 -0.08 -0.25 0.35 0.15 0.30 0.07 0.00 -0.17 0.29 0.11 0.12 -0.03 -0.10 -0.10 -0.08 0.02 0.03 -0.03 0.00 -0.04 -0.01 -0.03 -0.03 0.04 -0.12 -0.13 -0.02 -0.01 -0.02 -0.09 0.13 0.11 -0.10 0.16 0.13 0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.10 -0.02 -0.12 0.17 0.01 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