Gaussian 09 GINC-KIMIK2122 CBGUSER 000150175 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28628.inp" -scrdir="/scratch/" chk=000150175.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000150175 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 7 8 9 11 11 6 6 15 8 9 18 10 19 20 21 22 23 24 12 13 14 16 25 17 26 16 17 27 28 1.4203 1.4334 1.4317 1.3682 1.2383 1.2549 1.255 1.4198 1.4848 1.5139 1.0805 1.481 1.0802 1.0965 1.0956 1.0944 1.0951 1.0945 1.4542 1.3948 1.3948 1.3949 1.0869 1.3949 1.0865 1.3947 1.3949 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 4 4 5 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 20 8 8 8 22 22 23 2 2 3 11 11 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 15 15 9 18 9 18 18 10 19 10 19 19 7 20 21 20 21 21 22 23 24 23 24 24 3 12 12 13 14 14 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 116.8734 122.0154 118.9941 118.9904 113.3856 119.4909 119.9224 119.7799 114.0282 114.3618 118.3884 119.7177 120.4205 114.0732 109.0114 109.144 109.5925 110.7284 109.2329 109.1166 110.153 112.4084 110.1061 107.9573 108.036 108.046 123.9729 111.5839 124.4431 120.0465 119.9619 119.9915 120.0026 121.1509 118.8465 120.0107 122.5393 117.45 119.9889 120.0094 120.0016 120.0022 117.9744 122.0234 119.9914 118.0161 121.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 4 4 5 5 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 19 19 19 2 2 3 3 11 11 14 14 11 11 13 13 12 12 25 25 12 12 26 26 6 6 17 17 6 6 16 16 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 11 11 15 15 15 15 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 7 20 21 3 12 16 17 16 17 10 19 10 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 28 179.9994 -58.9443 60.4967 -0.0062 -179.9434 -0.0045 179.9082 179.979 -0.1083 -157.2661 -5.6457 -6.7324 144.888 126.1372 6.0538 -114.1372 59.5304 -60.553 179.256 -92.6003 147.3163 27.1253 -84.3604 36.075 156.5906 -150.3262 -29.8907 90.6249 56.3483 176.7837 -62.7006 179.9384 0.0135 0.0016 -179.9233 -179.9299 0.0549 -0.005 179.9797 179.9357 -0.0806 0.0107 179.9945 0.0053 179.9822 -179.9798 -0.0029 -0.0166 -179.9796 179.9988 0.0358 179.9015 -0.0744 -0.0112 -179.9872 -179.8959 0.0657 0.0169 179.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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= 7750 NPrTT= 40293 LenC2= 6617 LenP2D= 21823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.47D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00138 0.00536 0.01172 0.01427 0.01906 0.01954 0.02107 0.02144 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02216 0.02461 0.03596 0.05358 0.05520 0.05970 0.06000 0.06061 0.09518 0.10661 0.11859 0.12726 0.13690 0.15390 0.15572 0.15974 0.16000 0.16000 0.16007 0.16057 0.16122 0.16732 0.21256 0.21879 0.22006 0.23042 0.23957 0.24456 0.24954 0.25000 0.25003 0.25027 0.25498 0.27600 0.28816 0.29966 0.31055 0.32687 0.34079 0.34197 0.34246 0.34331 0.34396 0.35137 0.35159 0.35173 0.35286 0.35402 0.35952 0.36378 0.39411 0.40144 0.42326 0.42498 0.42806 0.46459 0.46487 0.46488 0.49044 0.51618 0.81441 0.81598 0.88372 RFO step: Lambda=-4.02428773D-09. 1 2 0.00048427 0.00000025 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.85607 2.88052 2.82495 2.63859 2.36974 2.43791 2.43850 2.81339 2.83220 2.85433 2.07533 2.85658 2.07831 2.08671 2.08758 2.08697 2.08535 2.09036 2.82681 2.68208 2.68196 2.65785 2.06794 2.65959 2.06482 2.66882 2.66842 2.06501 2.06512 2.01643 2.16871 2.05715 2.05732 1.97761 1.98924 2.12412 2.06214 2.02292 2.02725 1.95472 2.13464 2.03742 2.03140 1.85663 1.90738 1.89946 1.94790 1.95848 1.89289 1.93307 1.93516 1.92586 1.88667 1.88676 1.89493 2.14875 1.95446 2.17997 2.05530 2.12900 2.09888 2.09868 2.07130 2.11321 2.09564 2.08196 2.10559 2.07332 2.07282 2.13704 2.06687 2.12919 2.08712 2.06925 2.12857 2.08536 3.00912 -1.16872 0.89552 0.00805 -3.13471 -0.00240 3.13970 3.13902 -0.00207 -2.71322 -0.00547 0.00799 2.71574 2.86872 0.78968 -1.33913 1.66335 -0.41569 -2.54450 -1.06670 3.13744 1.00864 -1.33367 0.76084 2.86096 -2.54815 -0.45364 1.64648 1.02589 3.12039 -1.06267 -3.14104 0.00008 -0.00064 3.14048 3.14156 -0.00028 0.00043 -3.14141 -3.14133 0.00037 -0.00022 3.14148 -0.00045 3.14133 3.14140 0.00000 0.00004 3.14159 3.14152 -0.00011 -3.14079 0.00062 0.00027 -3.14150 3.14100 -0.00056 -0.00007 3.14156 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00012 0.00000 -0.00003 0.00000 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00002 0.00005 -0.00004 0.00001 -0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00006 -0.00001 0.00001 0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00004 -0.00001 -0.00005 0.00007 -0.00002 -0.00004 0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 -0.00094 -0.00095 -0.00094 0.00002 -0.00001 0.00022 0.00022 0.00020 0.00020 0.00001 -0.00016 0.00011 -0.00005 -0.00004 0.00001 -0.00002 0.00004 0.00009 0.00006 -0.00006 -0.00001 -0.00004 -0.00043 -0.00046 -0.00047 -0.00051 -0.00053 -0.00054 -0.00035 -0.00038 -0.00039 0.00054 0.00058 0.00051 0.00054 0.00003 0.00000 -0.00001 -0.00004 -0.00004 -0.00007 -0.00001 -0.00003 0.00002 0.00003 0.00005 0.00006 0.00002 0.00003 0.00005 0.00006 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00003 -0.00025 -0.00027 -0.00027 0.00005 0.00005 0.00010 0.00010 0.00012 0.00012 0.00007 0.00007 0.00011 0.00010 0.00018 0.00018 0.00020 0.00016 0.00016 0.00019 0.00012 0.00012 0.00015 -0.00039 -0.00039 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 -0.00039 -0.00040 0.00014 0.00016 0.00014 0.00016 -0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00001 0.00005 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00008 -0.00012 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00005 0.00004 -0.00006 0.00003 -0.00003 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00004 -0.00119 -0.00122 -0.00121 0.00007 0.00004 0.00032 0.00032 0.00032 0.00032 0.00008 -0.00009 0.00022 0.00005 0.00014 0.00019 0.00019 0.00020 0.00025 0.00025 0.00006 0.00011 0.00011 -0.00083 -0.00085 -0.00087 -0.00090 -0.00092 -0.00094 -0.00075 -0.00077 -0.00079 0.00068 0.00073 0.00065 0.00070 0.00002 0.00000 -0.00003 -0.00005 -0.00008 -0.00008 -0.00003 -0.00003 0.00006 0.00005 0.00008 0.00007 0.00006 0.00005 0.00006 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 2.85615 2.88040 2.82491 2.63856 2.36974 2.43792 2.43852 2.81338 2.83220 2.85431 2.07533 2.85661 2.07832 2.08672 2.08758 2.08697 2.08536 2.09036 2.82683 2.68208 2.68196 2.65784 2.06794 2.65958 2.06481 2.66882 2.66842 2.06501 2.06512 2.01648 2.16871 2.05715 2.05733 1.97762 1.98918 2.12418 2.06214 2.02291 2.02730 1.95475 2.13458 2.03745 2.03136 1.85664 1.90734 1.89950 1.94789 1.95847 1.89289 1.93309 1.93510 1.92586 1.88667 1.88679 1.89494 2.14876 1.95446 2.17996 2.05528 2.12900 2.09890 2.09867 2.07127 2.11325 2.09563 2.08193 2.10562 2.07331 2.07281 2.13706 2.06686 2.12924 2.08708 2.06924 2.12862 2.08532 3.00793 -1.16994 0.89431 0.00812 -3.13467 -0.00208 3.14002 3.13934 -0.00175 -2.71314 -0.00556 0.00821 2.71579 2.86886 0.78987 -1.33894 1.66355 -0.41545 -2.54425 -1.06664 3.13755 1.00874 -1.33450 0.75999 2.86009 -2.54905 -0.45457 1.64554 1.02514 3.11963 -1.06346 -3.14036 0.00081 0.00001 3.14118 3.14158 -0.00028 0.00040 -3.14146 -3.14141 0.00029 -0.00025 3.14145 -0.00039 3.14138 3.14148 0.00007 0.00010 -3.14154 3.14158 -0.00006 -3.14082 0.00060 0.00025 -3.14152 3.14096 -0.00058 -0.00011 3.14154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002519 0.000484 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.647649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 7 8 9 11 11 6 6 15 8 9 18 10 19 20 21 22 23 24 12 13 14 16 25 17 26 16 17 27 28 1.5114 1.5243 1.4949 1.3963 1.254 1.2901 1.2904 1.4888 1.4987 1.5104 1.0982 1.5116 1.0998 1.1042 1.1047 1.1044 1.1035 1.1062 1.4959 1.4193 1.4192 1.4065 1.0943 1.4074 1.0927 1.4123 1.4121 1.0928 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 9 4 4 5 1 1 8 8 9 1 1 7 7 10 2 2 2 7 7 20 8 8 8 22 22 23 2 2 3 11 11 13 12 12 16 12 12 17 6 6 16 13 13 15 14 14 15 2 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 5 15 15 9 18 9 18 18 10 19 10 19 19 7 20 21 20 21 21 22 23 24 23 24 24 3 12 12 13 14 14 16 25 25 17 26 26 16 17 17 15 27 27 15 28 28 115.5329 124.258 117.866 117.876 113.3086 113.9751 121.7032 118.1522 115.9046 116.153 111.9971 122.306 116.7355 116.3905 106.3773 109.285 108.8312 111.6067 112.2124 108.4543 110.7569 110.8764 110.3435 108.0981 108.1036 108.5715 123.1144 111.9822 124.9033 117.7599 121.983 120.2571 120.2453 118.6766 121.0781 120.0715 119.2873 120.6413 118.7926 118.7639 122.4435 118.4231 121.9937 119.5832 118.5595 121.9581 119.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 11 9 9 4 4 5 5 9 9 18 18 1 1 1 8 8 8 18 18 18 1 1 1 7 7 7 19 19 19 2 2 3 3 11 11 14 14 11 11 13 13 12 12 25 25 12 12 26 26 6 6 17 17 6 6 16 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 9 9 11 11 15 15 15 15 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 7 20 21 3 12 16 17 16 17 10 19 10 19 2 20 21 2 20 21 2 20 21 22 23 24 22 23 24 22 23 24 13 14 13 14 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 13 27 13 27 14 28 14 172.4097 -66.9629 51.3094 0.4612 -179.6057 -0.1376 179.8916 179.8524 -0.1185 -155.4563 -0.3133 0.4576 155.6006 164.3656 45.2451 -76.7263 95.303 -23.8176 -145.7889 -61.1174 179.762 57.7907 -76.4136 43.5927 163.9208 -145.9982 -25.9918 94.3363 58.779 178.7854 -60.8865 -179.9683 0.0047 -0.0366 179.9363 179.9982 -0.0163 0.0248 -179.9897 -179.985 0.0212 -0.0127 179.9935 -0.0259 179.985 179.989 -0.0001 0.0023 -180.0001 179.996 -0.0064 -179.954 0.0354 0.0158 -179.9949 179.9658 -0.0319 -0.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.12139999999988 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.476360 0.000000 5.035911 2.301924 0.000000 10.443464 7.177360 6.973414 0.000000 9.737875 6.776920 7.287660 2.195320 0.000000 9.467055 6.296387 6.446052 1.254861 1.254980 0.000000 1.420338 2.398677 4.207159 9.436111 8.741369 8.454582 0.000000 1.433437 3.020782 5.026238 9.506495 8.596609 8.452544 1.484827 0.000000 2.452752 1.431716 2.718848 8.573729 8.205979 7.720961 1.513852 2.595956 0.000000 2.449353 4.218989 6.378403 10.222748 9.034216 9.083026 2.564785 1.480959 3.915873 0.000000 4.652656 1.368168 1.238334 6.367406 6.367347 5.663802 3.674216 4.316803 2.385908 5.560598 0.000000 5.742835 2.334593 2.384349 4.941188 4.941461 4.209616 4.718997 5.106278 3.662953 6.168199 1.454187 0.000000 7.015001 3.633488 2.859036 4.121612 4.721574 3.713932 6.031893 6.454724 4.845529 7.550810 2.468078 1.394831 0.000000 5.791216 2.654873 3.619498 4.721522 4.122053 3.714112 4.741323 4.851464 4.084420 5.641526 2.467041 1.394847 2.415829 0.000000 8.158128 4.914280 5.049168 2.306021 2.306077 1.419805 7.135838 7.223390 6.330159 7.971351 4.243999 2.789813 2.415948 2.415943 0.000000 8.123895 4.748924 4.251927 2.727433 3.569746 2.437362 7.121056 7.396957 6.066809 8.352388 3.747004 2.416033 1.394928 2.789594 1.394739 0.000000 7.093974 4.049469 4.796445 3.570013 2.727938 2.437779 6.066722 6.048725 5.478061 6.676305 3.746343 2.416104 2.789749 1.394880 1.394931 2.415945 0.000000 2.167001 2.963929 4.752332 9.798895 9.031285 8.796000 1.080514 2.228433 2.188918 2.780561 4.211937 5.190075 6.500900 5.132650 7.510014 7.549409 6.409008 0.000000 2.166568 2.883664 4.790999 8.875346 7.999012 7.841573 2.235147 1.080223 2.814906 2.159912 4.022397 4.657266 5.952063 4.376995 6.640727 6.828720 5.510105 3.126243 0.000000 2.484352 2.069278 2.678647 8.884031 8.656838 8.100853 2.160838 2.897190 1.096540 4.349019 2.658023 3.997101 5.040384 4.584533 6.701890 6.314655 5.957084 3.035466 2.895852 0.000000 3.133481 2.074130 2.704667 8.893315 8.660091 8.107713 2.141183 3.496951 1.095562 4.680700 2.675536 4.010106 5.057289 4.589129 6.710365 6.328549 5.961073 2.363199 3.868484 1.785919 0.000000 2.914802 5.029764 7.110273 10.812380 9.574863 9.670498 3.427823 2.123149 4.711308 1.094405 6.320472 6.898046 8.251193 6.349922 8.605662 9.017706 7.318234 3.776539 2.487770 4.949444 5.551565 0.000000 2.606101 4.727428 6.829237 10.980594 9.801490 9.843046 2.713798 2.151523 4.210005 1.095129 6.093821 6.808947 8.199243 6.344777 8.711001 9.054686 7.417179 2.558728 3.076176 4.731604 4.767536 1.770890 0.000000 3.349566 4.234643 6.510397 9.603930 8.260078 8.419932 3.077836 2.122598 4.273240 1.094453 5.540143 5.907590 7.285766 5.163543 7.402042 7.938984 6.050284 3.164308 2.525701 4.851908 5.026946 1.771227 1.771925 0.000000 7.299949 4.040477 2.592692 4.764383 5.673230 4.577932 6.378918 6.936443 5.035939 8.146307 2.705231 2.166898 1.086918 3.408470 3.393009 2.142478 3.876507 6.870880 6.468425 5.090057 5.111471 8.846487 8.747641 7.998059 0.000000 5.046102 2.333007 3.964605 5.661026 4.744813 4.563258 3.999395 3.977897 3.659555 4.626556 2.727261 2.180881 3.416831 1.086459 3.382671 3.875281 2.126800 4.348535 3.584632 4.275366 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83115 -18.80468 -18.80467 -18.78746 -18.78099 -14.22539 -10.04973 -9.98918 -9.97119 -9.96864 -9.96640 -9.95793 -9.94963 -9.94931 -9.94611 -9.94555 -9.90039 -1.15532 -1.05265 -1.03188 -0.98445 -0.96718 -0.84774 -0.78497 -0.73068 -0.72257 -0.69796 -0.67949 -0.60326 -0.59193 -0.57131 -0.56089 -0.54023 -0.51778 -0.50157 -0.49567 -0.47874 -0.47253 -0.46169 -0.43789 -0.43681 -0.43525 -0.41981 -0.41408 -0.40389 -0.39038 -0.38345 -0.37048 -0.36307 -0.35639 -0.34862 -0.34148 -0.32530 -0.28520 -0.28061 -0.27884 -0.27334 -0.27036 -0.27011 -0.25195 -0.24399 -0.23338 -0.15105 -0.09238 -0.07687 -0.00876 0.01412 0.05428 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13258 0.85904 0.97045 0.94231 1.10936 1.13620 1.13015 0.32743 0.32586 0.31953 1.13229 0.85935 0.94498 0.88064 1.00209 1.20095 1.25692 0.15006 0.38613 0.45205 1.13250 0.85917 0.97507 0.85315 1.31146 1.06299 1.01192 0.43720 0.21641 0.37045 1.13268 0.85888 0.98642 0.92222 1.07086 1.21168 1.03561 0.27280 0.34737 0.35570 1.13268 0.85888 0.98625 0.92183 1.37841 0.90232 1.03788 0.44260 0.17763 0.35726 1.15952 0.83050 0.89819 0.58193 1.01772 0.97392 0.98156 0.15078 0.07099 0.29996 1.17426 0.81405 0.76309 0.50477 0.81612 0.90628 0.90016 0.08559 0.04701 0.10568 1.17430 0.81411 0.76948 0.47103 0.83783 0.84309 0.92922 0.08012 -0.00751 0.13302 1.17433 0.81412 0.75162 0.60628 0.70718 0.92398 0.99779 0.00185 0.10009 0.23593 1.17417 0.81432 0.73047 0.67368 0.92791 0.89192 0.93242 0.20914 0.13084 0.22272 1.17449 0.81385 0.80578 0.17386 0.89371 0.85288 0.75334 0.06113 0.10052 0.15954 1.17430 0.81378 0.76224 0.43947 0.91872 0.93777 0.78561 -0.06367 -0.21474 0.21170 1.17436 0.81397 0.75473 0.56062 0.91753 0.96864 0.74200 0.02332 0.17278 0.20688 1.17436 0.81394 0.75437 0.56632 0.95434 0.93168 0.74257 0.09653 0.06190 0.21510 1.17430 0.81395 0.77387 0.29605 0.83210 0.94174 0.84528 -0.08154 -0.19074 0.20436 1.17435 0.81401 0.75549 0.55475 0.96523 0.92151 0.74526 0.14778 0.07560 0.20852 1.17435 0.81400 0.75514 0.54883 0.91814 0.96869 0.74496 0.04597 0.17893 0.20897 0.52417 0.23521 0.52342 0.23619 0.51095 0.23275 0.51680 0.24421 0.51223 0.25315 0.51122 0.25464 0.51114 0.27244 0.51190 0.20325 0.51328 0.20405 0.50967 0.19506 0.51031 0.19771 -3.2913 -1.0142 -1.0611 3.6037 -130.9735 -100.3980 -95.1161 16.7773 5.6904 -1.0956 -22.1443 8.4312 13.7131 16.7773 5.6904 -1.0956 -68.6806 -7.5185 0.5180 -8.2469 34.7658 -32.1211 3.3668 2.4839 1.7426 5.6330 -8252.7747 -1347.0810 -150.5009 239.0340 132.0983 70.8226 -6.3912 -4.1265 -6.5649 -1307.8159 -1076.7611 -231.7758 -20.6174 0.5770 -25.8708 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 0 226.12139999999988 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770760 0.000000 5.210215 2.331370 0.000000 11.078099 7.340736 7.059427 0.000000 10.445464 6.951190 7.408981 2.281156 0.000000 10.128094 6.463835 6.550636 1.290085 1.290401 0.000000 1.511369 2.406134 4.210683 9.636606 8.973656 8.666159 0.000000 1.524308 3.378906 5.236769 10.350877 9.525660 9.325318 1.498738 0.000000 2.524332 1.494897 2.742027 8.779023 8.445957 7.942192 1.510447 2.628111 0.000000 2.576782 4.482089 6.567310 10.998702 9.884829 9.875811 2.636830 1.511638 3.985369 0.000000 4.945979 1.396281 1.254013 6.472261 6.491339 5.777523 3.697395 4.682809 2.446157 5.854419 0.000000 6.166337 2.398107 2.440679 5.017239 5.016672 4.282418 4.789329 5.661700 3.774746 6.619380 1.495881 0.000000 7.416874 3.699512 2.883469 4.179358 4.803706 3.780637 6.098374 6.996126 4.938559 8.013133 2.495956 1.419294 0.000000 6.349695 2.771750 3.711461 4.805584 4.180011 3.782212 4.886363 5.590992 4.266215 6.254749 2.549676 1.419231 2.461414 0.000000 8.716721 5.009780 5.089507 2.382486 2.382875 1.488783 7.267177 7.982496 6.476531 8.643297 4.288825 2.793635 2.421485 2.423810 0.000000 8.615543 4.848316 4.289342 2.773689 3.652714 2.497273 7.234193 8.062621 6.197855 8.938920 3.797739 2.450214 1.406473 2.842885 1.412277 0.000000 7.710740 4.179143 4.887505 3.651890 2.773315 2.496722 6.240560 6.871601 5.673556 7.394113 3.832959 2.448816 2.839615 1.407393 1.412065 2.475505 0.000000 2.199821 2.735082 4.656778 9.594052 8.807565 8.580554 1.098219 2.237289 2.221915 2.841678 4.021395 4.936558 6.268867 4.865291 7.235075 7.313947 6.146334 0.000000 2.188356 3.481166 5.102343 10.236187 9.509377 9.257844 2.222345 1.099794 2.803683 2.229913 4.626310 5.601692 6.860204 5.621446 7.916290 7.932599 6.883030 3.153263 0.000000 2.701788 2.131766 2.806056 9.098276 8.880535 8.320972 2.174661 2.756809 1.104241 4.245209 2.775715 4.141552 5.180972 4.757163 6.853749 6.475358 6.139588 3.131000 2.515891 0.000000 2.949887 2.126303 2.595389 9.024160 8.867692 8.274468 2.182521 3.493368 1.104699 4.806264 2.655629 4.060494 5.056550 4.747604 6.799795 6.373027 6.129465 2.596645 3.777276 1.792204 0.000000 2.984098 5.425454 7.389544 11.976830 10.859316 10.860003 3.485945 2.165179 4.783635 1.104379 6.764975 7.587741 8.959939 7.263723 9.633478 9.907955 8.396010 3.804896 2.589096 4.864124 5.582569 0.000000 2.744328 4.757902 6.879045 11.253067 10.087150 10.112236 2.764321 2.166031 4.251976 1.103522 6.152216 6.903530 8.311319 6.498481 8.895208 9.223175 7.620162 2.561236 3.129658 4.734188 4.896411 1.787339 0.000000 3.502854 4.509852 6.711810 10.437621 9.178965 9.272734 3.186509 2.161317 4.367313 1.106171 5.847384 6.382914 7.778492 5.820675 8.130508 8.568647 6.829582 3.320467 2.596234 4.634923 5.296105 1.789546 1.794135 0.000000 7.557092 4.036502 2.539426 4.857999 5.785183 4.676245 6.357611 7.312174 5.035860 8.467555 2.666062 2.168524 1.094305 3.442618 3.426032 2.182811 3.933555 6.617686 7.128613 5.160275 4.992067 9.370424 8.781646 8.349052 0.000000 5.602416 2.406699 4.016439 5.781206 4.849917 4.671019 4.134083 4.737955 3.816479 5.257999 2.764167 2.173777 3.445402 1.092654 3.423450 3.935368 2.177649 4.047728 4.869574 4.395747 4.438110 6.284131 5.474423 4.788303 4.333097 0.000000 9.585697 5.836517 4.974757 2.427290 3.973095 2.692246 8.234875 9.083255 7.124210 10.002092 4.685752 3.453509 2.191095 3.935176 2.170814 1.092757 3.453734 8.334170 8.916736 7.345765 7.223794 10.959636 10.294999 9.643986 2.550352 5.027776 0.000000 8.126358 4.847359 5.862830 3.970267 2.424483 2.689674 6.662047 7.167574 6.314286 7.474819 4.736695 3.452438 3.931927 2.191608 2.169583 3.453098 1.092816 6.476976 7.231451 6.823450 6.845991 8.465722 7.662969 6.791534 5.026053 2.542735 4.335237 0.000000 1.1081070 0.1617099 0.1426404 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= 186 186 186 186 186 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 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 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 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= 7750 NPrTT= 40293 LenC2= 6492 LenP2D= 21251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.042392138674 -855.046825500695 -0.004433362020 -852.842519553910 2.204305946785 -855.230259880097 -2.387740326187 -855.389738011227 -0.159478131130 -855.422821122565 -0.033083111338 -855.441503988062 -0.018682865498 -855.447584412823 -0.006080424761 -855.450541258696 -0.002956845873 -855.450611314711 -0.000070056015 -855.450650546955 -0.000039232244 -855.450666285145 -0.000015738191 -855.450690238963 -0.000023953818 -855.450698359220 -0.000008120257 -855.450776546004 -0.000078186784 -855.450776027760 0.000000518244 -855.450776739758 -0.000000711999 -855.450776746199 -0.000000006441 -855.450776908523 -0.000000162324 -855.450776931264 -0.000000022741 -855.450776932746 -0.000000001482 -855.450776932776 -0.000000000030 -855.450776932770 0.000000000006 -855.450776933 23 8.530348440658e+02 -4.264851147298e+03 1.424564828748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29488282e+00 -3.98999040e-01 -4.17476126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.062257202 0.025015838 0.030811997 0.010503579 -0.020327873 -0.003762402 -0.008181279 0.025462148 0.002738828 0.035821923 0.035577322 0.007303454 -0.003427663 -0.050551444 -0.006915804 0.006105295 -0.002641491 0.000205091 0.042696398 0.016188536 -0.015876758 0.017001368 -0.023438809 -0.007053450 -0.021833445 0.005297382 -0.004285138 -0.000973731 -0.017143094 -0.003089041 0.000778459 0.002450208 -0.000112873 -0.000943209 -0.005451874 -0.000651742 0.008624282 0.008494301 0.001830779 0.005012478 -0.017026981 -0.001702008 -0.024480994 0.010930190 -0.000486616 0.006414256 0.017310234 0.002745117 -0.007161546 -0.015517695 -0.002602172 -0.008656547 -0.004935018 -0.009856585 0.007128544 0.007415543 0.010900243 -0.003696351 0.002909120 0.003681003 0.000897380 0.007927859 -0.002582942 -0.003574182 -0.004722482 0.004377443 -0.003572947 0.001960819 -0.003542501 0.005222070 -0.006175840 -0.002277069 -0.004579229 0.004198561 0.000217641 -0.006005782 0.002751091 -0.000226930 0.006749463 -0.002378028 0.000197439 0.006388614 -0.003578523 0.000014994 0.062257202 0.014946714 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.477245615895 -855.477323359462 -0.000077743567 -855.477323786498 -0.000000427036 -855.477323812182 -0.000000025683 -855.477323850863 -0.000000038681 -855.477323881440 -0.000000030577 -855.477323882573 -0.000000001133 -855.477323882623 -0.000000000050 -855.477323882630 -0.000000000007 -855.477323883 9 8.516666275648e+02 -4.199027943995e+03 1.392647995561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378974. IVT= 131886 IEndB= 131886 NGot= 2818572288 MDV= 2646787747 LenX= 2646787747 LenY= 2646750442 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833061 -18.813760 -18.813699 -18.787107 -18.785602 -14.224095 -10.055671 -9.995019 -9.979699 -9.974265 -9.973044 -9.966231 -9.955046 -9.954560 -9.952785 -9.951350 -9.909968 -1.123170 -1.033567 -0.975575 -0.968115 -0.955353 -0.836062 -0.767285 -0.725272 -0.714938 -0.693188 -0.670309 -0.598718 -0.591812 -0.571228 -0.550397 -0.538852 -0.514820 -0.491544 -0.481721 -0.468440 -0.460390 -0.454051 -0.438260 -0.434666 -0.424594 -0.420174 -0.417562 -0.394197 -0.388040 -0.383017 -0.367161 -0.357999 -0.355463 -0.347593 -0.332415 -0.328691 -0.287162 -0.282759 -0.278260 -0.274710 -0.270786 -0.269198 -0.255018 -0.250901 -0.231020 -0.156283 -0.101082 -0.080744 -0.020410 -0.009103 0.027663 0.043010 0.071314 0.074047 0.078921 0.088613 0.094900 0.100246 0.108547 0.124067 0.126371 0.128953 0.134329 0.141061 0.149008 0.157472 0.164499 0.167836 0.172955 0.188177 0.197726 0.212046 0.215893 0.230181 0.238276 0.245426 0.247631 0.257283 0.259665 0.273080 0.283702 0.289469 0.298010 0.298563 0.301920 0.313980 0.315949 0.323196 0.328645 0.336746 0.350510 0.354307 0.364713 0.367365 0.374838 0.379304 0.384657 0.394599 0.397453 0.419915 0.437295 0.452129 0.461195 0.469508 0.476401 0.491809 0.498170 0.514151 0.531814 0.540044 0.548840 0.583568 0.597703 0.620485 0.630045 0.657857 0.663480 0.673746 0.679082 0.702273 0.725055 0.732714 0.764228 0.786048 0.801709 0.819042 0.826667 0.845888 0.852780 0.871002 0.878293 0.891005 0.913443 0.917988 0.932103 0.950281 0.987876 1.014816 1.025372 1.037591 1.051346 1.066837 1.083804 1.098639 1.144642 1.179245 1.219487 1.244892 1.277411 1.301011 1.355087 1.364800 1.433585 1.529855 1.600823 1.647629 1.730128 1.737425 22.225708 22.383402 22.448591 22.517046 22.532881 22.541831 22.597113 22.615233 22.621417 22.681759 22.733972 31.328074 41.435146 41.466167 41.487931 41.529782 41.540687 29.115628 29.116619 29.116891 29.118496 29.116949 22.046797 15.956015 15.954821 15.957982 15.956606 15.958213 15.953594 15.954056 15.954164 15.954254 15.954277 15.956335 2.499970 2.481877 2.297612 2.820236 2.808554 1.579406 1.807987 1.645497 1.792368 1.557108 1.957205 1.723579 1.888240 1.872717 1.411680 1.422500 1.930632 2.065024 1.708895 1.872341 1.324360 1.582184 2.038055 1.322220 1.535421 1.391990 1.950993 1.352140 1.410232 1.315102 1.412421 1.314651 1.579971 1.375784 1.749780 2.020721 2.125707 2.244876 1.742340 1.541236 1.466690 2.387388 2.465304 2.584768 2.313855 2.362159 2.187990 1.424707 2.088841 2.433861 2.159114 2.713358 1.129517 1.860051 1.891273 2.033642 1.482086 1.321931 1.362579 1.715546 1.347300 1.637993 1.697943 1.970226 1.923713 1.401577 1.440085 1.548878 1.431545 2.145662 2.090524 1.768123 1.130507 1.217856 1.870385 1.915805 1.232908 1.537969 1.493920 1.766285 1.487996 1.460093 1.332805 1.494218 1.541272 1.692471 1.745795 2.117550 1.622834 1.954753 1.605366 1.794582 1.590680 1.836027 2.082208 2.036004 2.276881 2.126914 1.980028 2.186277 2.323203 1.973251 1.586479 2.239188 2.242324 2.553689 2.400407 1.948708 2.665817 1.864426 2.228310 3.387664 2.516163 2.316422 2.046767 2.650136 2.429814 2.376413 2.343037 2.602949 2.358509 2.413109 2.458688 2.592863 2.561863 2.438444 2.603552 2.619548 2.826480 2.889780 2.845634 2.871268 2.837288 2.981857 2.858132 2.884533 2.836110 3.020515 3.008721 2.722504 2.742501 2.732048 2.673778 2.766108 2.887889 2.613777 2.643700 2.783976 2.886617 2.830548 3.107645 3.742586 3.008079 4.848418 5.056486 5.006861 5.358633 5.391541 57.410421 57.416752 57.409489 57.403429 57.407014 57.402922 57.387065 57.384522 57.382597 57.398368 57.382434 80.066858 105.851812 105.849066 105.849181 105.840261 105.838617 8.516666275648D+02 PT2582S Sun Sep 3 01:12:18 2017 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.252898 -0.265451 -0.230342 -0.194212 -0.195736 0.034929 -0.117011 -0.044695 -0.313153 -0.707601 0.210892 0.234815 -0.334835 -0.311093 0.390627 -0.362501 -0.357986 0.240613 0.240390 0.256302 0.238990 0.234620 0.234145 0.216414 0.284850 0.282676 0.295266 0.291985 0.00000 -14.22410 -10.05567 -9.99502 -9.97970 -9.97426 -9.97304 -9.96623 -9.95505 -9.95456 -9.95279 -9.95135 -9.90997 -1.12317 -1.03357 -0.97558 -0.96812 -0.95535 -0.83606 -0.76728 -0.72527 -0.71494 -0.69319 -0.67031 -0.59872 -0.59181 -0.57123 -0.55040 -0.53885 -0.51482 -0.49154 -0.48172 -0.46844 -0.46039 -0.45405 -0.43826 -0.43467 -0.42459 -0.42017 -0.41756 -0.39420 -0.38804 -0.38302 -0.36716 -0.35800 -0.35546 -0.34759 -0.33242 -0.32869 -0.28716 -0.28276 -0.27826 -0.27471 -0.27079 -0.26920 -0.25502 -0.25090 -0.23102 -0.15628 -0.10108 -0.08074 -0.02041 -0.00910 0.02766 0.04301 0.07131 0.07405 0.07892 0.08861 0.09490 0.10025 0.10855 0.12407 0.12637 0.12895 0.13433 0.14106 0.14901 0.15747 0.16450 0.16784 0.17295 0.18818 0.19773 0.21205 0.21589 0.23018 0.23828 0.24543 0.24763 0.25728 0.25967 0.27308 0.28370 0.28947 0.29801 0.29856 0.30192 0.31398 0.31595 0.32320 0.32865 0.33675 0.35051 0.35431 0.36471 0.36737 0.37484 0.37930 0.38466 0.39460 0.39745 0.41992 0.43730 0.45213 0.46120 0.46951 0.47640 0.49181 0.49817 0.51415 0.53181 0.54004 0.54884 0.58357 0.59770 0.62048 0.63005 0.65786 0.66348 0.67375 0.67908 0.70227 0.72506 0.73271 0.76423 0.78605 0.80171 0.81904 0.82667 0.84589 0.85278 0.87100 0.87829 0.89101 0.91344 0.91799 0.93210 0.95028 0.98788 1.01482 1.02537 1.03759 1.05135 1.06684 1.08380 1.09864 1.14464 1.17924 1.21949 1.24489 1.27741 1.30101 1.35509 1.36480 1.43358 1.52985 1.60082 1.64763 1.73013 1.73742 22.22571 22.38340 22.44859 22.51705 22.53288 22.54183 22.59711 22.61523 22.62142 22.68176 22.73397 31.32807 41.43515 41.46617 41.48793 41.52978 41.54069 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 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13277 0.85892 0.97922 0.97092 0.95961 1.14126 1.19616 0.30013 0.37916 0.37771 1.13240 0.85927 0.94989 0.90238 0.97944 1.18090 1.25399 0.18273 0.38213 0.46373 1.13254 0.85913 0.97729 0.85947 1.30125 1.05637 1.01406 0.43417 0.22792 0.37337 1.13277 0.85881 0.99252 0.93113 1.10195 1.14672 1.03488 0.30325 0.33173 0.36444 1.13277 0.85881 0.99237 0.93079 1.36941 0.88326 1.03122 0.44840 0.19012 0.36281 1.15967 0.83046 0.89549 0.64578 0.99768 0.95006 0.95944 0.16183 0.06776 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0.27503 0.50790 0.20909 0.50997 0.21004 0.50554 0.20176 0.50580 0.20382 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.295842 -0.286863 -0.235570 -0.198197 -0.199957 0.027970 -0.093247 -0.036170 -0.294392 -0.693648 0.206492 0.234674 -0.319496 -0.308926 0.388701 -0.348598 -0.343364 0.241137 0.225123 0.243001 0.253293 0.236357 0.232035 0.219399 0.283015 0.279987 0.292704 0.290384 0.00000 -1.19365864e+00 -6.33385869e-01 8.62674259e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0340 -1.6099 0.2193 3.4416 -135.2783 -98.7468 -95.3816 18.3102 -1.0146 -1.1408 -25.4761 11.0555 14.4206 18.3102 -1.0146 -1.1408 -83.2981 -11.7593 14.4513 -12.9642 5.9982 28.6482 -4.9641 0.6952 3.9400 3.5178 -9539.1976 -1235.5456 -153.2799 279.2376 -63.3338 -23.7990 -40.3071 25.0229 -29.9223 -1416.4760 -1221.5891 -223.4990 -45.2142 24.7952 -50.1430 0 -855.4773239 8.98E-9 6.896E-6 -18.9408567,8.2194733,10.7213834,13.6132082,-0.754365,-0.848174 C01 [X(C11H11N1O5)] -1.1936586 -0.6333859 0.0862674 @ 0.000004381 -0.000005718 0.000000110 -0.000024042 0.000008379 0.000008249 -0.000000840 -0.000004353 0.000004355 -0.000001195 -0.000001225 -0.000002513 -0.000000968 0.000001947 -0.000010668 0.000003059 -0.000001576 -0.000004276 0.000010827 0.000011934 0.000020655 -0.000012713 -0.000000287 -0.000009493 0.000031478 -0.000013754 -0.000005576 0.000003445 -0.000002290 0.000001581 0.000001512 0.000003884 0.000002141 0.000002114 -0.000004233 0.000002020 0.000004962 -0.000000153 0.000005958 0.000000474 -0.000000057 -0.000004736 -0.000001933 -0.000001032 -0.000003429 -0.000003100 0.000004023 -0.000000244 -0.000003626 -0.000000394 -0.000003640 -0.000005144 0.000002044 -0.000001443 -0.000006815 -0.000000783 0.000002438 -0.000000820 -0.000000989 0.000007100 -0.000004172 0.000004164 0.000008659 0.000004796 -0.000003706 0.000000904 -0.000006996 0.000005840 -0.000003073 0.000003606 -0.000000157 -0.000011911 -0.000001385 -0.000001298 0.000005035 -0.000000890 0.000002091 -0.000002496 0.000002136 -0.000003325 0.000002238 0.000001849 0.000001024 -0.000007945 226.12139999999988 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000150175 EM64L-G09RevD.01 3-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7680.inp" -scrdir="/scratch/" chk=000150175-Freq.chk nprocshared=12 mem=21GB #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 000150175 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000055 0.000017 0.092254 0.032565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.281435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1099.2359718882 192 452 192 62 62 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 0 226.12139999999988 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770759 0.000000 5.210215 2.331370 0.000000 11.078099 7.340737 7.059427 0.000000 10.445464 6.951191 7.408982 2.281156 0.000000 10.128094 6.463835 6.550636 1.290086 1.290401 0.000000 1.511369 2.406134 4.210683 9.636607 8.973657 8.666159 0.000000 1.524307 3.378905 5.236768 10.350877 9.525660 9.325317 1.498738 0.000000 2.524332 1.494896 2.742027 8.779024 8.445957 7.942192 1.510446 2.628110 0.000000 2.576782 4.482089 6.567311 10.998703 9.884829 9.875811 2.636831 1.511639 3.985369 0.000000 4.945979 1.396281 1.254013 6.472262 6.491340 5.777524 3.697395 4.682808 2.446157 5.854419 0.000000 6.166338 2.398108 2.440679 5.017239 5.016673 4.282418 4.789330 5.661700 3.774746 6.619381 1.495882 0.000000 7.416874 3.699512 2.883469 4.179359 4.803707 3.780637 6.098374 6.996125 4.938559 8.013133 2.495956 1.419294 0.000000 6.349695 2.771751 3.711462 4.805584 4.180011 3.782212 4.886364 5.590992 4.266215 6.254750 2.549677 1.419231 2.461414 0.000000 8.716720 5.009780 5.089507 2.382487 2.382876 1.488783 7.267177 7.982496 6.476531 8.643297 4.288826 2.793635 2.421486 2.423809 0.000000 8.615544 4.848316 4.289343 2.773689 3.652715 2.497273 7.234193 8.062621 6.197855 8.938921 3.797739 2.450214 1.406473 2.842884 1.412277 0.000000 7.710740 4.179143 4.887505 3.651891 2.773315 2.496722 6.240560 6.871600 5.673556 7.394113 3.832959 2.448816 2.839615 1.407392 1.412064 2.475505 0.000000 2.199821 2.735082 4.656778 9.594053 8.807565 8.580554 1.098218 2.237288 2.221914 2.841679 4.021394 4.936558 6.268866 4.865291 7.235074 7.313947 6.146334 0.000000 2.188356 3.481167 5.102343 10.236188 9.509377 9.257844 2.222345 1.099794 2.803684 2.229913 4.626311 5.601692 6.860204 5.621446 7.916290 7.932599 6.883030 3.153262 0.000000 2.701788 2.131765 2.806056 9.098276 8.880535 8.320972 2.174661 2.756808 1.104241 4.245209 2.775715 4.141552 5.180972 4.757163 6.853749 6.475358 6.139588 3.131000 2.515892 0.000000 2.949886 2.126303 2.595389 9.024160 8.867692 8.274469 2.182521 3.493367 1.104699 4.806264 2.655629 4.060494 5.056550 4.747605 6.799795 6.373027 6.129465 2.596644 3.777276 1.792204 0.000000 2.984098 5.425454 7.389544 11.976830 10.859316 10.860002 3.485945 2.165180 4.783635 1.104379 6.764975 7.587741 8.959939 7.263723 9.633478 9.907955 8.396010 3.804896 2.589095 4.864124 5.582569 0.000000 2.744327 4.757901 6.879044 11.253067 10.087150 10.112236 2.764321 2.166031 4.251975 1.103521 6.152216 6.903530 8.311319 6.498481 8.895208 9.223175 7.620162 2.561236 3.129657 4.734187 4.896411 1.787339 0.000000 3.502854 4.509852 6.711810 10.437622 9.178965 9.272734 3.186510 2.161317 4.367313 1.106171 5.847385 6.382914 7.778493 5.820676 8.130508 8.568648 6.829582 3.320468 2.596233 4.634923 5.296105 1.789546 1.794135 0.000000 7.557092 4.036502 2.539427 4.857999 5.785183 4.676245 6.357610 7.312173 5.035860 8.467555 2.666061 2.168524 1.094305 3.442618 3.426032 2.182811 3.933555 6.617686 7.128613 5.160274 4.992068 9.370423 8.781645 8.349052 0.000000 5.602417 2.406700 4.016439 5.781206 4.849917 4.671018 4.134084 4.737955 3.816479 5.258000 2.764167 2.173777 3.445402 1.092654 3.423449 3.935368 2.177648 4.047728 4.869575 4.395747 4.438110 6.284131 5.474423 4.788304 4.333096 0.000000 9.585697 5.836517 4.974758 2.427290 3.973095 2.692246 8.234875 9.083255 7.124210 10.002093 4.685752 3.453509 2.191096 3.935176 2.170814 1.092757 3.453734 8.334170 8.916737 7.345765 7.223795 10.959636 10.294999 9.643987 2.550352 5.027776 0.000000 8.126357 4.847359 5.862830 3.970268 2.424484 2.689674 6.662047 7.167573 6.314286 7.474819 4.736696 3.452439 3.931927 2.191608 2.169583 3.453099 1.092816 6.476975 7.231452 6.823449 6.845991 8.465721 7.662969 6.791534 5.026053 2.542734 4.335237 0.000000 C11H11NO5 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 0 226.12139999999988 AuxInfo=1/0/N:10,13,14,16,17,9,8,12,15,7,11,6,3,4,5,2,1/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,11.3,13.1,14.1,15.1/rA:28OOO1O1O1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4s5;s1;s1s7;s2s7;s8;s2s3;s11;s12;s12;s6;s13s15;s14s15;s7;s8;s9;s9;s10;s10;s10;s13;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1081068 0.1617099 0.1426404 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= 7750 NPrTT= 40293 LenC2= 6492 LenP2D= 21251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.17D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.058105743816 -855.067531798064 -0.009426054248 -852.859688826226 2.207842971839 -855.215819173749 -2.356130347524 -855.420321038869 -0.204501865120 -855.438862116685 -0.018541077815 -855.455064185136 -0.016202068451 -855.475252981270 -0.020188796134 -855.477059826648 -0.001806845378 -855.477187681906 -0.000127855258 -855.477213927273 -0.000026245366 -855.477231441435 -0.000017514162 -855.477257141075 -0.000025699640 -855.477270730084 -0.000013589009 -855.477308881352 -0.000038151268 -855.477308221403 0.000000659949 -855.477309011709 -0.000000790306 -855.477309059746 -0.000000048036 -855.477309198115 -0.000000138370 -855.477309219235 -0.000000021120 -855.477309221656 -0.000000002421 -855.477309221731 -0.000000000075 -855.477309221733 -0.000000000002 -855.477309222 23 8.516666904502e+02 -4.199028097300e+03 1.392648125740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175380058. IVT= 132970 IEndB= 132970 NGot= 2818572288 MDV= 2646786663 LenX= 2646786663 LenY= 2646749358 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= 18528 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= 2818571812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 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= 9.26D-15 1.15D-09 XBig12= 4.73D+02 1.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 4.01D+02 3.45D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 1.53D+00 1.66D-01. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 1.48D-03 3.93D-03. 69 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.94D-07 3.34D-05. 15 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.61D-11 7.66D-07. 2 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 4.12D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 422 with 87 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. 220.596 -6.850 154.273 -0.113 -3.159 75.648 378.899 -5.237 377.739 -6.552 -19.146 121.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1192.800S Sun Sep 3 01:14:15 2017 -18.83306 -18.81376 -18.81370 -18.78710 -18.78560 -14.22410 -10.05567 -9.99502 -9.97970 -9.97426 -9.97304 -9.96623 -9.95504 -9.95456 -9.95278 -9.95135 -9.90997 -1.12317 -1.03357 -0.97557 -0.96811 -0.95535 -0.83606 -0.76728 -0.72527 -0.71494 -0.69319 -0.67031 -0.59872 -0.59181 -0.57123 -0.55040 -0.53885 -0.51482 -0.49154 -0.48172 -0.46844 -0.46039 -0.45405 -0.43826 -0.43467 -0.42459 -0.42017 -0.41756 -0.39420 -0.38804 -0.38301 -0.36716 -0.35800 -0.35546 -0.34759 -0.33241 -0.32869 -0.28716 -0.28276 -0.27826 -0.27471 -0.27078 -0.26920 -0.25502 -0.25090 -0.23102 -0.15628 -0.10108 -0.08074 -0.02041 -0.00910 0.02767 0.04301 0.07132 0.07405 0.07893 0.08862 0.09490 0.10025 0.10855 0.12407 0.12638 0.12896 0.13433 0.14106 0.14901 0.15748 0.16451 0.16784 0.17296 0.18818 0.19773 0.21205 0.21591 0.23019 0.23829 0.24543 0.24765 0.25730 0.25967 0.27308 0.28370 0.28948 0.29802 0.29856 0.30192 0.31397 0.31596 0.32320 0.32866 0.33675 0.35051 0.35432 0.36472 0.36737 0.37485 0.37932 0.38466 0.39461 0.39745 0.41992 0.43730 0.45213 0.46119 0.46951 0.47641 0.49181 0.49817 0.51415 0.53182 0.54004 0.54884 0.58356 0.59770 0.62049 0.63009 0.65786 0.66347 0.67373 0.67909 0.70227 0.72505 0.73271 0.76424 0.78605 0.80171 0.81903 0.82666 0.84590 0.85278 0.87100 0.87829 0.89101 0.91344 0.91799 0.93211 0.95029 0.98787 1.01484 1.02540 1.03760 1.05135 1.06683 1.08380 1.09864 1.14466 1.17925 1.21950 1.24490 1.27742 1.30102 1.35509 1.36479 1.43358 1.52985 1.60083 1.64763 1.73012 1.73742 22.22571 22.38340 22.44859 22.51705 22.53289 22.54183 22.59711 22.61523 22.62142 22.68176 22.73398 31.32807 41.43515 41.46617 41.48793 41.52978 41.54069 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.295844 -0.286876 -0.235564 -0.198194 -0.199963 0.027976 -0.093260 -0.036181 -0.294321 -0.693587 0.206476 0.234755 -0.319490 -0.309017 0.388653 -0.348597 -0.343358 0.241119 0.225127 0.242991 0.253274 0.236345 0.232017 0.219383 0.283017 0.280023 0.292719 0.290379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.295844 -0.286876 -0.235564 -0.198194 -0.199963 0.027976 0.147859 0.188946 0.201944 -0.005842 0.206476 0.234755 -0.036473 -0.028994 0.388653 -0.055878 -0.052980 0.00000 1.21610686e+00 5.83827626e-01 1.16499695e-01 2.20595946e+02 -6.84989326e+00 1.54273018e+02 -1.13128757e-01 -3.15877690e+00 7.56479598e+01 -10.3352 -3.7603 -2.3043 -0.0003 0.0005 0.0008 8.0756 27.6106 45.5670 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 7.8821 27.6019 45.5591 53.5392 69.9484 80.8579 121.8025 159.5112 187.3138 208.3971 220.3746 261.3769 271.0352 278.6532 329.0855 400.9453 410.2500 458.3169 462.5205 488.8806 493.3725 528.3401 623.2177 652.9001 675.5777 685.4173 699.2756 764.8621 773.8325 779.4737 813.3691 863.4825 888.5608 902.7236 913.3570 954.6695 1003.3747 1005.2620 1007.7424 1011.8078 1060.9749 1073.3946 1089.6193 1109.2897 1119.4112 1126.4577 1142.5613 1176.3790 1194.3882 1213.5850 1237.3753 1246.0831 1293.1711 1315.1130 1355.2141 1368.8066 1397.2097 1404.8780 1415.4393 1441.7965 1466.2480 1468.3138 1474.5237 1475.5345 1591.1182 1609.4304 1625.2887 2987.7645 3019.7375 3077.8980 3081.8344 3084.0803 3101.7374 3108.4744 3165.0108 3175.7890 3188.1468 3193.4884 4.2355 4.9305 6.4286 7.6162 5.1201 7.2932 5.5848 3.4299 1.2193 5.7949 6.5635 4.1013 2.8105 6.9362 5.2094 5.0086 2.8802 4.0858 3.1371 8.2968 6.7124 6.1255 7.1319 6.1803 7.8521 3.8925 6.1060 5.0327 9.1145 3.0266 7.5852 1.2475 1.6675 6.6104 2.6746 1.2977 1.3524 2.8843 1.3950 1.3675 4.0176 1.7398 3.2670 1.3309 1.4791 2.7903 1.7668 1.2299 1.2327 6.5976 1.7233 2.5181 1.2601 1.2285 1.4465 7.8488 1.2394 7.9837 4.5824 1.6911 1.2113 1.1484 1.9367 1.3424 8.8568 6.3806 10.9879 1.0364 1.0574 1.0941 1.0960 1.1038 1.0991 1.0931 1.0902 1.0890 1.0958 1.0974 0.0002 0.0022 0.0079 0.0129 0.0148 0.0281 0.0488 0.0514 0.0252 0.1483 0.1878 0.1651 0.1216 0.3173 0.3324 0.4744 0.2856 0.5057 0.3954 1.1683 0.9627 1.0074 1.6321 1.5522 2.1115 1.0774 1.7592 1.7347 3.2157 1.0834 2.9566 0.5480 0.7757 3.1739 1.3146 0.6969 0.8022 1.7173 0.8347 0.8248 2.6646 1.1811 2.2854 0.9649 1.0920 2.0861 1.3589 1.0028 1.0361 5.7250 1.5546 2.3036 1.2415 1.2518 1.5653 8.6644 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