Gaussian 09 GINC-KIMIK2024 CBGUSER 000090348 EM64L-G09RevD.01 16-Jun-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 254.13479999999987 0 1 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13009.inp" -scrdir="/scratch/" chk=000090348.chk nprocshared=4 mem=7GB #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 000090348 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 19 12 14 32 14 8 8 12 13 25 9 26 27 17 10 12 20 11 21 22 14 23 24 15 16 18 28 19 29 18 19 30 31 1.2288 1.3586 0.9809 1.2231 1.2549 1.2548 1.3915 1.4155 1.0174 1.4644 1.0196 1.0194 1.42 1.537 1.5288 1.0954 1.5324 1.0989 1.0985 1.5123 1.0953 1.0959 1.3848 1.3848 1.3949 1.0865 1.3948 1.0796 1.3948 1.3949 1.0871 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 12 12 13 9 9 26 4 4 5 7 7 7 10 10 12 9 9 9 11 11 21 10 10 10 14 14 23 1 1 6 6 6 15 2 2 3 13 13 18 13 13 19 8 8 18 15 15 17 16 16 17 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 13 25 25 26 27 27 5 17 17 10 12 20 12 20 20 11 21 22 21 22 22 14 23 24 23 24 24 6 9 9 15 16 16 3 11 11 18 28 28 19 29 29 18 19 19 17 30 30 17 31 31 111.8747 127.5403 117.7487 114.7108 109.5133 109.576 106.1158 122.0271 118.9812 118.9918 109.7391 106.4583 108.8799 110.968 109.282 111.4516 113.8777 110.1325 109.1999 108.5416 108.7729 106.0108 113.3206 110.1256 109.1617 107.4473 107.8624 108.8075 127.1017 121.269 111.6242 119.2704 119.281 121.4486 122.9844 111.5168 125.4824 119.2763 121.2919 119.4318 119.2758 125.1952 115.5289 120.0015 119.9991 119.9994 119.9981 117.9738 122.0281 120.0018 118.0542 121.944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 32 32 13 13 25 25 12 12 25 25 26 26 26 27 27 27 4 4 5 5 7 7 7 12 12 12 20 20 20 7 7 10 10 20 20 9 9 9 21 21 21 22 22 22 10 10 23 23 24 24 6 6 16 16 6 6 15 15 13 13 28 28 13 13 29 29 8 8 19 19 8 8 18 18 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 14 14 12 12 12 12 13 13 13 13 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 3 11 1 9 1 9 15 16 15 16 10 12 20 10 12 20 18 19 18 19 11 21 22 11 21 22 11 21 22 1 6 1 6 1 6 14 23 24 14 23 24 14 23 24 2 3 2 3 2 3 18 28 18 28 19 29 19 29 17 30 17 30 17 31 17 31 15 30 15 30 16 31 16 31 0.5273 179.1273 -0.8143 -179.9937 179.3374 0.158 -179.9999 -0.0103 -0.1477 179.8419 174.5272 -65.3116 54.9568 58.5137 178.6748 -61.0567 -0.0086 -179.9526 179.974 0.03 179.7818 57.5958 -58.4271 62.4038 -59.7822 -175.8052 -60.8942 176.9199 60.8969 -62.6951 116.5392 56.6688 -124.0969 178.7106 -2.0551 177.2952 -62.3262 57.0692 -59.6466 60.7321 -179.8726 55.2682 175.6468 -64.9579 -175.3573 3.2005 62.7555 -118.6867 -54.3955 124.1623 179.9922 -0.0012 0.0029 -179.9906 -179.9909 -0.0951 -0.0015 179.8943 0.01 179.9969 -179.9965 -0.0096 -0.0127 179.9689 -179.9183 0.0633 -179.9681 0.0456 -0.0241 179.9896 179.9694 -0.0114 0.0254 -179.9554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8182 LenP2D= 26457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00110 0.00268 0.00321 0.00338 0.01379 0.01434 0.01602 0.01759 0.01837 0.01939 0.02038 0.02157 0.02159 0.02163 0.02187 0.02219 0.02221 0.02247 0.02289 0.03448 0.03623 0.03728 0.04616 0.04777 0.04873 0.05118 0.05410 0.06275 0.08373 0.09378 0.11846 0.12152 0.12494 0.12898 0.13227 0.15854 0.15996 0.16003 0.16009 0.16081 0.16253 0.16506 0.18713 0.21457 0.21836 0.22130 0.22581 0.23125 0.23731 0.24139 0.24650 0.24975 0.25003 0.25019 0.25132 0.25799 0.28616 0.29100 0.29969 0.31001 0.33692 0.33868 0.34038 0.34187 0.34411 0.35134 0.35150 0.35225 0.35404 0.37407 0.37877 0.40721 0.42462 0.42723 0.44443 0.44744 0.44928 0.45478 0.46419 0.46498 0.47532 0.48126 0.48854 0.51169 0.54459 0.78103 0.81430 0.89757 0.92238 RFO step: Lambda=-1.65813411D-08. 1 2 0.00047466 0.00000014 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.39183 2.65362 1.88183 2.35998 2.44504 2.44275 2.65069 2.67820 1.93473 2.78391 1.93888 1.94102 2.79080 2.92284 2.93783 2.09864 2.90869 2.09036 2.08528 2.86800 2.09298 2.09417 2.69311 2.69189 2.64929 2.07296 2.65599 2.06147 2.67131 2.66893 2.06505 2.06580 1.90713 2.25166 2.01707 2.01446 1.99869 1.95945 1.94701 2.16317 2.05886 2.06116 1.90484 1.94285 1.88088 1.91679 1.89992 1.91775 1.97597 1.89705 1.87889 1.91070 1.92923 1.86857 1.95989 1.94971 1.94939 1.87300 1.87536 1.85071 2.15854 2.11779 2.00650 2.04928 2.14291 2.09100 2.13159 1.93077 2.22083 2.10589 2.09270 2.08459 2.08625 2.08322 2.11371 2.07820 2.08483 2.12015 2.07278 2.12517 2.08524 2.09030 2.11207 2.08081 0.00965 -3.13188 -0.00195 -3.11527 3.14075 0.02742 -3.13278 0.00885 0.00770 -3.13385 3.00746 -1.15718 0.94685 -1.03222 1.08633 -3.09282 0.00056 -3.14134 -3.14081 0.00048 -3.08635 1.06969 -0.94860 1.06254 -1.06461 -3.08290 -1.03773 3.11831 1.10002 -1.01977 2.09428 1.09180 -2.07734 -3.10197 0.01208 3.09653 -1.08130 0.98834 -1.06717 1.03818 3.10782 0.98702 3.09238 -1.12116 -3.10982 0.03184 1.02428 -2.11724 -0.95950 2.18217 -3.14098 0.00116 0.00058 -3.14047 3.14144 -0.00052 -0.00011 3.14111 -0.00048 3.14107 3.14057 -0.00106 -0.00043 3.14112 3.14153 -0.00010 3.14121 -0.00035 -0.00007 3.14156 -3.14075 0.00089 0.00053 -3.14102 -0.00001 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-0.00004 -0.00004 0.00004 0.00030 0.00034 0.00022 0.00026 0.00076 0.00074 0.00077 0.00052 0.00051 0.00053 0.00009 0.00008 0.00010 0.00009 0.00035 0.00033 0.00029 0.00030 0.00028 0.00024 0.00037 0.00035 0.00031 -0.00022 -0.00030 -0.00026 -0.00034 -0.00031 -0.00039 0.00033 0.00030 0.00036 0.00037 0.00033 0.00040 0.00039 0.00035 0.00042 -0.00014 -0.00001 -0.00010 0.00003 -0.00020 -0.00007 0.00006 0.00008 0.00002 0.00004 -0.00005 -0.00009 -0.00001 -0.00005 -0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00008 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00005 0.00000 0.00004 -0.00005 0.00001 -0.00003 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0.00000 -0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00001 -0.00005 -0.00004 -0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00009 0.00009 -0.00007 0.00000 -0.00008 0.00001 -0.00001 -0.00007 -0.00001 0.00003 0.00006 -0.00006 -0.00001 -0.00003 -0.00001 0.00007 0.00005 0.00000 0.00007 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00012 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00010 -0.00013 -0.00001 -0.00006 0.00006 0.00039 0.00042 0.00032 0.00035 0.00079 0.00074 0.00075 0.00061 0.00056 0.00057 0.00015 0.00015 0.00012 0.00012 -0.00003 -0.00001 -0.00004 -0.00008 -0.00006 -0.00009 0.00006 0.00008 0.00006 -0.00044 -0.00057 -0.00046 -0.00058 -0.00055 -0.00068 0.00064 0.00057 0.00061 0.00061 0.00055 0.00059 0.00069 0.00063 0.00067 0.00009 0.00022 0.00015 0.00028 0.00006 0.00019 0.00006 0.00008 0.00003 0.00005 -0.00008 -0.00010 -0.00004 -0.00007 0.00002 -0.00001 0.00000 -0.00003 0.00001 0.00005 0.00003 0.00007 -0.00006 -0.00003 -0.00006 -0.00003 0.00004 0.00000 0.00004 0.00000 2.39181 2.65339 1.88182 2.36007 2.44505 2.44277 2.65071 2.67819 1.93473 2.78389 1.93890 1.94104 2.79083 2.92285 2.93785 2.09865 2.90870 2.09035 2.08528 2.86802 2.09298 2.09415 2.69311 2.69191 2.64929 2.07296 2.65598 2.06147 2.67131 2.66893 2.06505 2.06580 1.90719 2.25165 2.01708 2.01445 1.99865 1.95942 1.94693 2.16318 2.05886 2.06114 1.90482 1.94294 1.88097 1.91672 1.89992 1.91767 1.97598 1.89704 1.87882 1.91068 1.92926 1.86863 1.95982 1.94970 1.94937 1.87299 1.87543 1.85076 2.15854 2.11786 2.00643 2.04927 2.14292 2.09100 2.13161 1.93089 2.22069 2.10589 2.09270 2.08459 2.08626 2.08319 2.11374 2.07818 2.08482 2.12018 2.07276 2.12518 2.08525 2.09028 2.11210 2.08081 0.00963 -3.13178 -0.00208 -3.11528 3.14068 0.02748 -3.13240 0.00927 0.00802 -3.13349 3.00825 -1.15644 0.94760 -1.03161 1.08689 -3.09226 0.00071 -3.14118 -3.14069 0.00060 -3.08639 1.06968 -0.94864 1.06245 -1.06467 -3.08298 -1.03767 3.11839 1.10008 -1.02021 2.09371 1.09134 -2.07793 -3.10252 0.01140 3.09716 -1.08073 0.98895 -1.06656 1.03874 3.10842 0.98771 3.09301 -1.12049 -3.10973 0.03206 1.02443 -2.11696 -0.95944 2.18236 -3.14091 0.00124 0.00061 -3.14042 3.14136 -0.00062 -0.00015 3.14105 -0.00046 3.14106 3.14057 -0.00109 -0.00043 3.14116 3.14157 -0.00003 3.14115 -0.00038 -0.00013 3.14153 -3.14070 0.00089 0.00058 -3.14101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000008 0.002041 0.000475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.279013e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 13 13 15 15 16 16 17 17 18 19 12 14 32 14 8 8 12 13 25 9 26 27 17 10 12 20 11 21 22 14 23 24 15 16 18 28 19 29 18 19 30 31 1.2657 1.4042 0.9958 1.2488 1.2939 1.2926 1.4027 1.4172 1.0238 1.4732 1.026 1.0271 1.4768 1.5467 1.5546 1.1106 1.5392 1.1062 1.1035 1.5177 1.1076 1.1082 1.4251 1.4245 1.4019 1.097 1.4055 1.0909 1.4136 1.4123 1.0928 1.0932 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 14 12 12 13 9 9 26 4 4 5 7 7 7 10 10 12 9 9 9 11 11 21 10 10 10 14 14 23 1 1 6 6 6 15 2 2 3 13 13 18 13 13 19 8 8 18 15 15 17 16 16 17 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 32 13 25 25 26 27 27 5 17 17 10 12 20 12 20 20 11 21 22 21 22 22 14 23 24 23 24 24 6 9 9 15 16 16 3 11 11 18 28 28 19 29 29 18 19 19 17 30 30 17 31 31 109.2707 129.0104 115.5694 115.4202 114.5168 112.2684 111.5553 123.9403 117.9642 118.0955 109.1395 111.3171 107.7666 109.824 108.8572 109.8789 113.2147 108.6931 107.6525 109.4749 110.5368 107.0612 112.2932 111.7101 111.6921 107.3149 107.4503 106.038 123.6753 121.3404 114.964 117.4149 122.7797 119.8054 122.131 110.6251 127.244 120.6586 119.9031 119.4383 119.5336 119.36 121.1065 119.0722 119.452 121.4758 118.7613 121.763 119.4756 119.7652 121.013 119.2219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 32 32 13 13 25 25 12 12 25 25 26 26 26 27 27 27 4 4 5 5 7 7 7 12 12 12 20 20 20 7 7 10 10 20 20 9 9 9 21 21 21 22 22 22 10 10 23 23 24 24 6 6 16 16 6 6 15 15 13 13 28 28 13 13 29 29 8 8 19 19 8 8 18 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 14 14 12 12 12 12 13 13 13 13 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 3 11 1 9 1 9 15 16 15 16 10 12 20 10 12 20 18 19 18 19 11 21 22 11 21 22 11 21 22 1 6 1 6 1 6 14 23 24 14 23 24 14 23 24 2 3 2 3 2 3 18 28 18 28 19 29 19 29 17 30 17 30 17 31 17 31 15 30 15 30 16 31 16 0.5528 -179.4432 -0.1119 -178.4921 179.9514 1.5713 -179.4953 0.507 0.4413 -179.5563 172.3149 -66.3014 54.2508 -59.1417 62.2421 -177.2058 0.0322 -179.9853 -179.9551 0.0274 -176.8349 61.2889 -54.3507 60.8788 -60.9974 -176.637 -59.4577 178.6661 63.0265 -58.4284 119.9933 62.5553 -119.023 -177.7297 0.692 177.4179 -61.954 56.6277 -61.1446 59.4835 178.0652 56.5522 177.1803 -64.238 -178.1798 1.8244 58.6871 -121.3087 -54.9753 125.0289 -179.9647 0.0667 0.033 -179.9356 179.9913 -0.0298 -0.0062 179.9726 -0.0276 179.9703 179.9411 -0.0609 -0.0248 179.9728 179.9967 -0.0057 179.9781 -0.0199 -0.0041 179.998 -179.9515 0.0508 0.0305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13479999999987 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.626155 0.000000 5.214902 2.269575 0.000000 7.538757 10.541531 11.566136 0.000000 6.840154 10.345773 11.137510 2.195334 0.000000 2.347146 5.770710 6.015367 6.309169 6.309273 0.000000 2.895876 6.164876 5.174494 9.465138 9.188967 3.362030 0.000000 6.540859 9.857527 10.739709 1.254892 1.254824 5.604895 8.666390 0.000000 2.407727 4.943897 4.387015 8.715095 8.541173 2.416890 1.464385 7.952449 0.000000 2.980992 3.738020 2.859340 9.660336 9.358795 3.539941 2.455038 8.850599 1.537020 0.000000 3.566441 2.374828 2.435184 9.327267 9.122616 3.705953 3.841673 8.580822 2.572433 1.532381 0.000000 1.228776 5.316866 5.099467 7.395992 7.061016 1.391516 2.397936 6.546484 1.528772 2.526118 3.075987 0.000000 2.998637 6.595682 7.088461 4.921485 4.921542 1.415459 4.635220 4.189436 3.795665 4.818628 4.788679 2.517958 0.000000 4.745438 1.358589 1.223086 10.546093 10.244368 5.189217 4.998063 9.779963 3.922157 2.543601 1.512263 4.479400 6.193063 0.000000 4.366051 7.315181 8.075054 4.121785 4.721584 2.416215 5.662881 3.714171 4.799333 5.862225 5.682157 3.740142 1.384840 7.081682 0.000000 2.829665 7.000482 7.381923 4.721536 4.121853 2.416335 5.137959 3.714141 4.441799 5.296420 5.303617 2.942504 1.384826 6.575897 2.415914 0.000000 5.234267 8.663348 9.452503 2.306021 2.306089 4.184945 7.280007 1.419950 6.538904 7.464709 7.246863 5.152411 2.769486 8.502960 2.415941 2.415961 0.000000 5.320217 8.329093 9.212648 2.727636 3.569893 3.690802 6.921895 2.437705 6.106113 7.120951 6.867286 4.913077 2.398509 8.198722 1.394904 2.789711 1.394811 0.000000 4.153123 8.054011 8.611468 3.569915 2.727797 3.690785 6.499370 2.437731 5.829188 6.662802 6.557415 4.336714 2.398409 7.765928 2.789647 1.394810 1.394875 2.415931 0.000000 3.297530 5.069784 4.807496 8.664552 8.766839 2.457836 2.093396 8.039073 1.095357 2.161975 2.822840 2.182147 3.860868 4.209870 4.587328 4.796295 6.621340 5.965697 6.127746 0.000000 2.748664 4.047352 2.787067 9.936486 9.390667 4.020706 2.692106 9.022152 2.175477 1.098895 2.150980 2.771792 5.168192 2.775709 6.359003 5.368947 7.676723 7.525806 6.710067 3.073829 0.000000 3.981768 3.983912 2.766296 10.625470 10.406607 4.408577 2.684094 9.858076 2.163220 1.098458 2.153649 3.470938 5.756729 2.745442 6.716159 6.327616 8.458391 8.026306 7.704021 2.491832 1.755009 0.000000 3.074378 2.636462 3.096545 8.475381 8.165221 3.289076 4.175150 7.683669 2.845791 2.168638 1.095330 2.759668 4.131200 2.116596 5.076803 4.482268 6.394011 6.143365 5.661850 3.216889 2.489421 3.064721 0.000000 4.191663 2.580194 3.129170 9.224729 9.279998 3.692134 4.135985 8.606337 2.790435 2.156745 1.095877 3.418949 4.792285 2.122393 5.454030 5.555940 7.267639 6.689814 6.773056 2.596330 3.055885 2.506884 1.781756 0.000000 3.213913 5.794198 6.138255 6.640443 6.939371 1.017360 3.472275 6.100550 2.483791 3.656083 3.766496 2.071134 2.059739 5.268477 2.533795 3.299460 4.701909 3.923043 4.455988 2.065083 4.367142 4.346152 3.569148 3.467389 0.000000 3.221594 6.962640 6.137943 9.079572 8.911032 3.263494 1.019598 8.339519 2.044863 3.344524 4.601163 2.627760 4.426419 5.869346 5.330733 5.008033 6.977223 6.560488 6.301001 2.348815 3.651947 3.596859 4.840612 4.754739 3.299606 0.000000 3.839271 6.277554 5.097086 10.377497 10.177319 4.196816 1.019362 9.618909 2.045441 2.640035 4.079563 3.301649 5.531752 5.066152 6.477238 6.117697 8.222022 7.782238 7.485549 2.387545 2.967183 2.430673 4.641027 4.287674 4.133728 1.629626 0.000000 4.905732 7.308577 8.129320 4.772601 5.677731 2.658909 5.695263 4.583863 4.804623 5.898691 5.695070 4.050044 2.158959 7.108662 1.086455 3.404270 3.396646 2.148381 3.876064 4.349642 6.557049 6.626471 5.256431 5.270069 2.334247 5.323365 6.388855 0.000000 2.152774 6.786141 6.911537 5.637809 4.712147 2.722265 4.795798 4.536759 4.220423 4.921332 5.064639 2.700305 2.192418 6.238573 3.421895 1.079606 3.361995 3.866946 2.099757 4.807428 4.785826 5.976383 4.238745 5.520415 3.723384 4.799183 5.793581 4.336890 0.000000 6.347358 9.009720 10.026565 2.460520 3.946337 4.547484 7.756925 2.698974 6.929605 7.962616 7.646006 5.846293 3.371527 8.967508 2.133083 3.876295 2.176117 1.087074 3.414305 6.658825 8.449061 8.815243 6.970398 7.348885 4.594216 7.343270 8.566061 2.438725 4.953941 0.000000 4.523187 8.549904 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H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85917 0.97564 0.84268 1.30588 1.03409 1.05945 0.42031 0.36214 0.18752 1.13229 0.85944 0.95151 0.86859 1.19161 1.03570 1.25134 0.39634 0.22650 0.48418 1.13249 0.85920 0.97607 0.83888 1.09521 1.27329 1.02909 0.25606 0.42893 0.32122 1.13266 0.85890 0.98444 0.91936 1.17541 1.06018 1.08773 0.34368 0.36526 0.28144 1.13267 0.85889 0.98507 0.91979 1.30728 1.06613 0.94859 0.41525 0.36763 0.20235 1.15915 0.83104 0.82615 0.74831 0.99201 1.13912 0.99368 0.15836 0.45732 0.15407 1.15944 0.83089 0.84794 0.82319 0.95052 0.89606 1.20635 0.13865 0.15256 0.51820 1.15952 0.83050 0.89759 0.58304 1.02323 0.98598 0.96337 0.18075 0.29555 0.05259 1.17430 0.81401 0.72925 0.60973 0.89122 0.82290 0.90569 0.14207 0.02834 0.18147 1.17424 0.81420 0.72506 0.62108 0.88332 0.84578 0.95128 0.11759 0.06777 0.20804 1.17418 0.81418 0.72682 0.62762 0.89688 0.88137 0.93238 0.16418 0.08120 0.19280 1.17448 0.81397 0.78880 0.25447 0.89200 0.75135 0.86588 0.06802 0.15740 0.02960 1.17436 0.81397 0.77396 0.25739 0.82885 0.79796 0.97269 -0.09206 0.16252 -0.23290 1.17460 0.81397 0.81006 0.20158 0.88245 0.81849 0.75733 0.13718 0.08184 0.15940 1.17427 0.81407 0.74568 0.54954 0.91594 0.81105 0.93515 0.11344 0.24144 0.14016 1.17428 0.81402 0.75162 0.55260 0.93273 0.78139 0.94720 0.05111 0.20855 0.10432 1.17426 0.81398 0.76869 0.30210 0.81118 0.86142 0.96037 -0.03890 0.19679 -0.24653 1.17436 0.81403 0.75632 0.54413 0.92766 0.75718 0.94370 0.12568 0.19847 0.11943 1.17437 0.81396 0.75555 0.57249 0.91634 0.74673 0.96213 0.11407 0.20318 0.14491 0.52782 0.27377 0.50783 0.21403 0.51511 0.26389 0.51121 0.21781 0.51222 0.25368 0.49820 0.19625 0.51182 0.22756 0.50946 0.22302 0.51781 0.23998 0.50771 0.16712 0.51031 0.19936 0.51010 0.19674 0.47713 0.13978 -4.9426 1.2158 6.4171 8.1906 -154.2385 -102.1953 -107.8877 12.0235 -9.9504 9.8632 -32.7980 19.2452 13.5528 12.0235 -9.9504 9.8632 -194.9337 -20.0407 12.9335 -54.6851 16.1412 73.3833 16.3209 -0.8154 14.5608 -23.7330 -10790.0521 -1059.5229 -556.2646 544.7290 -185.1999 164.0199 75.6237 29.5763 5.6647 -1337.0630 -1630.7723 -337.8868 10.5889 -44.2028 21.2843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13479999999987 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.685434 0.000000 5.323737 2.323123 0.000000 7.694438 10.441323 11.628895 0.000000 7.013359 10.373838 11.303597 2.283118 0.000000 2.353371 5.672962 6.008680 6.398266 6.424965 0.000000 3.008786 6.203046 5.204521 9.749782 9.502220 3.526955 0.000000 6.695586 9.814933 10.846185 1.293861 1.292647 5.701503 8.960323 0.000000 2.462878 4.978607 4.427132 8.888692 8.755981 2.495013 1.473181 8.141766 0.000000 3.054452 3.773228 2.889812 9.784587 9.548342 3.558749 2.461033 9.000672 1.546698 0.000000 3.631767 2.403465 2.481360 9.357578 9.250912 3.641121 3.849712 8.652026 2.576486 1.539211 0.000000 1.265700 5.295221 5.130590 7.547867 7.249320 1.402683 2.500459 6.709506 1.554633 2.537731 3.051590 0.000000 2.996979 6.480680 7.077593 5.024539 5.025081 1.417243 4.806240 4.285680 3.874286 4.842651 4.736027 2.545341 0.000000 4.809376 1.404234 1.248849 10.545507 10.354192 5.119666 4.997475 9.826163 3.924804 2.538671 1.517680 4.457840 6.124030 0.000000 4.399091 7.130351 8.026164 4.173220 4.799381 2.428887 5.850874 3.771138 4.882928 5.877071 5.591443 3.779680 1.425131 6.966831 0.000000 2.910855 7.014165 7.496524 4.813220 4.186628 2.494752 5.381417 3.784768 4.604835 5.429253 5.385509 3.073314 1.424487 6.639246 2.465418 0.000000 5.322799 8.570691 9.498060 2.376370 2.376981 4.224826 7.512344 1.476830 6.668628 7.551735 7.255406 5.252645 2.808851 8.488473 2.422979 2.437422 0.000000 5.394840 8.161801 9.194197 2.771980 3.651185 3.724240 7.137867 2.491607 6.214426 7.167852 6.812885 4.990096 2.456429 8.115440 1.401944 2.848221 1.413599 0.000000 4.264542 8.058661 8.734680 3.653283 2.781471 3.761709 6.756914 2.495368 5.996176 6.803843 6.642773 4.474744 2.445072 7.834471 2.825704 1.405491 1.412339 2.465328 0.000000 3.350617 5.094688 4.841716 8.805343 8.958428 2.534505 2.098102 8.202383 1.110550 2.176222 2.811858 2.196438 3.940473 4.203776 4.659872 4.953741 6.730283 6.052269 6.279243 0.000000 2.793648 4.093812 2.848374 10.054718 9.564685 4.013906 2.705244 9.159107 2.170846 1.106169 2.174413 2.765538 5.160911 2.795515 6.355311 5.466073 7.746803 7.559313 6.827036 3.084241 0.000000 4.046977 4.068575 2.818736 10.750757 10.598370 4.441922 2.631893 10.011016 2.155243 1.103482 2.185986 3.480823 5.793397 2.774952 6.743524 6.465501 8.549985 8.079899 7.848395 2.495289 1.776945 0.000000 3.151341 2.624040 3.158352 8.477029 8.271483 3.184028 4.227864 7.726695 2.872333 2.203877 1.107558 2.738178 4.035704 2.128520 4.938589 4.536833 6.371123 6.049550 5.723132 3.217674 2.535415 3.115717 0.000000 4.271020 2.597573 3.178497 9.220863 9.386119 3.641918 4.169672 8.652547 2.831335 2.204131 1.108188 3.413999 4.749573 2.130763 5.352363 5.643702 7.258761 6.613957 6.849768 2.613365 3.108974 2.580647 1.770015 0.000000 3.223661 5.644173 6.088172 6.700563 7.039950 1.023815 3.626655 6.176871 2.547647 3.646779 3.648251 2.062852 2.074239 5.149013 2.535856 3.377929 4.726431 3.935047 4.519211 2.132612 4.343446 4.357716 3.408506 3.351062 0.000000 3.386608 7.052255 6.195401 9.497895 9.335084 3.564441 1.026009 8.758220 2.115981 3.391043 4.663965 2.820259 4.738430 5.912673 5.672424 5.361833 7.339328 6.922997 6.669264 2.417459 3.689091 3.565547 4.957183 4.845297 3.601099 0.000000 2.813099 6.414034 5.188291 10.059345 9.577909 3.999568 1.027143 9.167173 2.090958 2.688584 4.147988 2.758947 5.156739 5.140301 6.347655 5.473259 7.752264 7.556966 6.837527 2.979233 2.494630 2.936602 4.435168 4.695508 4.316119 1.697671 0.000000 4.907051 7.044590 8.003486 4.829424 5.769982 2.642459 5.836458 4.652454 4.838490 5.851375 5.525839 4.041738 2.189304 6.914225 1.096961 3.459126 3.418618 2.163437 3.922661 4.371577 6.498713 6.593338 5.040962 5.081574 2.299039 5.627754 6.484417 0.000000 2.189240 6.828997 7.030400 5.787128 4.855403 2.737262 4.964917 4.672127 4.319738 5.019767 5.143281 2.776976 2.177836 6.311705 3.449826 1.090881 3.434503 3.938970 2.179368 4.900012 4.854723 6.072572 4.313980 5.602927 3.743622 5.051852 4.867243 4.354945 0.000000 6.437864 8.826610 10.002926 2.427240 3.974066 4.611951 7.999337 2.690409 7.062827 8.024302 7.595388 5.942686 3.457639 8.879210 2.184615 3.940650 2.170859 1.092780 3.446314 6.774330 8.495518 8.886598 6.875018 7.275825 4.644096 7.738376 8.490933 2.516469 5.031488 0.000000 4.721489 8.660819 9.254031 3.976798 2.436942 4.667594 7.398546 2.692704 6.726348 7.449884 7.328653 5.174607 3.445295 8.426883 3.918509 2.180296 2.167305 3.445081 1.093176 7.131050 7.328813 8.517517 6.367640 7.652209 5.501913 7.339646 7.345102 5.015457 2.532313 4.331365 0.000000 6.493830 0.995819 2.399994 11.318573 11.193461 6.641194 6.959483 10.681201 5.822010 4.502223 3.273074 6.191503 7.438761 1.971431 8.104432 7.905631 9.470408 9.105211 8.927222 5.980200 4.701136 4.671144 3.533780 3.519910 6.631280 7.854393 7.102099 8.030816 7.666741 9.765492 9.474655 0.000000 0.6967715 0.1302008 0.1202505 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8151 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.541213945620 -965.585733959343 -0.044520013724 -963.181443056685 2.404290902658 -965.814281157880 -2.632838101195 -965.974284658579 -0.160003500699 -965.614462213297 0.359822445282 -966.041648684946 -0.427186471648 -966.081650245365 -0.040001560419 -966.083998783267 -0.002348537902 -966.087206482034 -0.003207698767 -966.087275072395 -0.000068590361 -966.087286084224 -0.000011011829 -966.087262970159 0.000023114065 -966.087221296115 0.000041674044 -966.087267138403 -0.000045842287 -966.087269587212 -0.000002448810 -966.087270015295 -0.000000428082 -966.087270069267 -0.000000053973 -966.087270086440 -0.000000017173 -966.087270087380 -0.000000000940 -966.087270087547 -0.000000000166 -966.087270087551 -0.000000000005 -966.087270088 22 9.630714098536e+02 -4.975077528656e+03 1.688542156150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.94458130e+00 4.78322922e-01 2.52466438e+00 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009296404 -0.005139551 -0.040044392 0.015755784 -0.022690816 0.014054803 -0.035699417 0.012087280 -0.022820237 0.027006190 -0.007191746 0.045563865 0.009711405 -0.003926234 -0.051239853 0.015931118 -0.004649703 0.003499587 -0.004836855 0.010005059 0.001452794 0.000236814 -0.000038732 -0.000050860 -0.007873819 -0.001898751 -0.009097657 -0.005248367 -0.003807203 -0.005188733 0.001166710 0.005165035 0.001628940 -0.015130056 0.002187843 0.037672026 -0.039430049 0.011969194 -0.003140653 0.022435456 0.016857111 0.010956947 0.014741999 -0.004081835 0.013572778 0.021201813 -0.007151335 -0.028241033 -0.018155152 0.005496326 0.002465432 -0.000707029 0.000647532 0.020760886 -0.003987759 0.000890321 -0.011734205 0.003900330 -0.010453085 0.015815926 0.002772004 0.004562823 -0.003143590 -0.004857381 0.003203585 0.002466196 0.007146116 -0.004229723 0.000143236 0.003947096 -0.005668466 0.006860664 -0.005603027 0.001190614 0.003263539 0.010198182 0.008930373 -0.003150246 -0.013455238 0.002924275 -0.002720766 -0.002509045 0.000836106 0.005706940 -0.011278312 0.003753351 0.001088236 0.006821520 -0.002091089 -0.000683221 0.006059540 -0.001833671 -0.001620881 -0.009556976 -0.005854889 -0.004096466 0.051239853 0.014170978 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -966.116249309247 -966.116325655464 -0.000076346217 -966.116381492964 -0.000055837500 -966.116380458499 0.000001034464 -966.116381766397 -0.000001307898 -966.116381690246 0.000000076152 -966.116381842508 -0.000000152263 -966.116381906357 -0.000000063849 -966.116381906599 -0.000000000241 -966.116381906688 -0.000000000089 -966.116381906708 -0.000000000020 -966.116381907 11 9.617885960944e+02 -4.935664480820e+03 1.669653421367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821593 -18.799054 -18.798828 -18.780157 -18.770690 -14.210478 -14.081288 -14.001041 -10.051614 -10.032367 -9.997062 -9.979190 -9.970621 -9.949428 -9.949085 -9.945419 -9.936682 -9.936199 -9.918431 -1.107748 -1.028266 -0.984624 -0.952270 -0.948920 -0.900651 -0.835736 -0.820844 -0.750341 -0.742336 -0.718693 -0.681544 -0.654943 -0.608960 -0.599675 -0.568001 -0.548090 -0.541949 -0.520888 -0.493338 -0.487202 -0.468204 -0.467011 -0.458430 -0.453295 -0.442236 -0.429532 -0.427208 -0.423389 -0.414886 -0.413345 -0.405550 -0.392429 -0.383840 -0.371932 -0.359219 -0.350554 -0.345965 -0.342390 -0.331685 -0.320661 -0.304894 -0.288063 -0.270762 -0.262639 -0.256876 -0.246388 -0.243291 -0.237649 -0.236713 -0.204131 -0.138993 -0.076819 -0.074124 -0.063023 -0.028397 0.011612 0.027615 0.051749 0.053983 0.073787 0.074740 0.086380 0.095826 0.101585 0.109900 0.123351 0.127190 0.134485 0.137865 0.143667 0.149225 0.154614 0.155497 0.161603 0.169424 0.175053 0.181512 0.191685 0.204861 0.216430 0.226337 0.236077 0.243487 0.247864 0.257463 0.268006 0.279257 0.285144 0.291082 0.300351 0.304010 0.311721 0.319374 0.322452 0.327437 0.331492 0.343988 0.354871 0.358925 0.363775 0.370169 0.375354 0.379394 0.387539 0.393863 0.400149 0.411606 0.426378 0.445316 0.450529 0.456127 0.461976 0.471168 0.473152 0.491539 0.502376 0.518980 0.530904 0.531920 0.534546 0.567078 0.584087 0.586935 0.589395 0.598181 0.602565 0.622069 0.628016 0.638558 0.656556 0.666920 0.675883 0.691388 0.726809 0.734298 0.745973 0.760905 0.768853 0.772650 0.800721 0.809178 0.815801 0.837640 0.864422 0.880538 0.882965 0.887391 0.894577 0.901700 0.940276 0.941794 0.948483 0.960443 0.968361 1.012203 1.026072 1.029906 1.045080 1.072853 1.094122 1.143464 1.158017 1.176975 1.189331 1.250056 1.265707 1.314358 1.362876 1.367951 1.425961 1.466809 1.492198 1.543164 1.554804 1.676012 1.739683 1.747751 22.245562 22.355977 22.443295 22.515688 22.538315 22.553029 22.587730 22.614793 22.648089 22.679962 22.737333 31.343063 31.463441 31.476694 41.442015 41.449104 41.511202 41.545587 41.556838 29.116143 29.116841 29.116952 29.117131 29.116918 22.046858 22.044323 22.048920 15.957913 15.956741 15.956861 15.954540 15.958713 15.954286 15.954602 15.954171 15.954140 15.955758 15.957044 2.492562 2.512141 2.437339 2.816436 2.857241 2.110151 1.764315 1.642506 1.793367 1.571286 1.631542 1.779238 1.807735 1.692721 1.630546 1.898843 1.652032 1.590043 1.367282 1.827444 1.799354 1.683227 1.491739 1.549043 1.762457 1.335636 1.483668 1.938696 2.048355 1.646751 1.246509 1.555723 1.674162 1.898581 1.529586 1.551634 2.023910 1.480641 1.419167 1.538251 1.192997 1.689242 2.406341 1.826891 1.790186 2.381002 2.419589 2.285626 2.584804 1.701771 1.845135 2.432404 2.085478 1.439068 2.256946 2.063050 1.301073 1.569774 2.078415 1.491364 1.303859 1.811612 2.350524 1.528569 1.346577 1.605276 1.563076 1.770952 1.335454 2.074659 1.558887 2.064613 1.558215 1.837982 1.993259 1.724977 1.798659 1.649602 1.657019 1.851670 1.714608 1.607107 1.537723 1.948045 1.469497 1.399779 1.710570 2.042112 1.606872 1.659212 1.452841 1.747281 1.729129 1.704731 1.466358 1.836867 1.699200 1.533513 1.907756 2.006178 2.040806 1.966519 1.920264 1.606768 1.971382 1.710347 2.295679 2.347365 2.073303 2.221478 2.401162 1.719840 2.061619 2.609913 2.851894 2.868202 2.128513 2.128367 1.964975 2.154759 2.609449 2.393529 3.093441 2.356420 2.492103 2.240768 2.517983 2.275361 2.056622 2.562081 2.571722 2.398107 2.622375 2.330591 2.326637 2.317740 2.602325 2.717086 2.841456 2.354018 2.621496 2.735905 2.349947 2.437693 2.719558 2.719207 2.966670 2.882783 2.820371 2.837665 2.847499 2.861625 2.977382 2.854858 2.729276 2.961767 2.999073 2.834879 2.886018 2.691307 2.833161 2.781452 2.716918 2.757756 2.625415 2.815364 2.982379 3.045471 3.612419 3.079083 3.104292 3.564214 3.616713 4.866371 4.791365 5.157147 5.147155 5.333068 57.410146 57.406613 57.404136 57.411721 57.406667 57.406359 57.392598 57.394340 57.375122 57.398473 57.383279 80.066947 80.073166 80.070802 105.854660 105.851939 105.843012 105.842669 105.838490 9.617885960944D+02 PT6535.600S 2017-06-16T21:41:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.179353 -0.397494 -0.210448 -0.209077 -0.203647 -0.459218 -0.523786 0.027889 -0.298980 -0.408361 -0.491629 0.204037 0.543275 0.163107 -0.440731 -0.317829 0.396643 -0.360965 -0.403723 0.198416 0.278137 0.220993 0.270979 0.234102 0.305554 0.260626 0.267518 0.242209 0.325166 0.290337 0.293160 0.383094 0.00000 -14.21048 -14.08129 -14.00104 -10.05161 -10.03237 -9.99706 -9.97919 -9.97062 -9.94943 -9.94908 -9.94542 -9.93668 -9.93620 -9.91843 -1.10775 -1.02827 -0.98462 -0.95227 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85916 0.97419 0.85841 1.29343 1.04710 1.03777 0.44083 0.38373 0.20749 1.13238 0.85936 0.95473 0.89079 1.18321 1.01101 1.24839 0.40738 0.23543 0.49450 1.13255 0.85915 0.97917 0.85255 1.07138 1.28106 1.02013 0.25111 0.44058 0.33401 1.13276 0.85883 0.99070 0.92995 1.19192 1.04588 1.04846 0.36689 0.36724 0.28279 1.13276 0.85883 0.99121 0.92994 1.29490 1.07283 0.91797 0.42078 0.38062 0.21050 1.15916 0.83106 0.82516 0.75600 0.98605 1.13533 0.99331 0.15321 0.44890 0.16726 1.15933 0.83111 0.83550 0.78260 1.15425 0.90045 1.01704 0.45947 0.16305 0.24269 1.15966 0.83047 0.89429 0.64653 1.00034 0.96531 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244.8007 13.4721 87.4462 12.0377 -1511.9167 -1635.8101 -337.6896 -73.6347 67.3990 18.7322 0 -966.1163819 5.909E-9 1.78E-5 -29.3602476,15.5410467,13.8192009,10.4383692,-1.3114493,1.4164816 C01 [X(C11H13N3O5)] -1.546678 0.4885921 1.7049307 @ 0.000005130 0.000004246 0.000008211 -0.000022388 0.000071096 -0.000029868 -0.000036125 0.000023520 -0.000030008 -0.000003791 -0.000006820 0.000008619 0.000001973 -0.000004240 -0.000005363 0.000008608 0.000003687 0.000007098 -0.000009065 -0.000013447 0.000006853 0.000009795 0.000009862 0.000016727 -0.000001459 0.000044078 -0.000003227 -0.000007513 -0.000014943 -0.000015166 0.000002055 0.000005536 -0.000003731 -0.000012552 -0.000022381 -0.000018821 -0.000008301 -0.000000973 0.000004254 0.000057682 -0.000099607 0.000046177 0.000000849 -0.000001645 0.000001712 0.000014097 0.000000191 -0.000004638 -0.000013438 0.000000727 0.000005993 0.000001225 -0.000003560 0.000006965 -0.000003932 -0.000002814 0.000001672 0.000003163 -0.000006435 0.000002429 0.000003164 0.000002048 -0.000000422 0.000003602 0.000007608 -0.000000465 0.000001733 -0.000000235 -0.000002785 -0.000003485 0.000004354 -0.000004843 -0.000000129 0.000004618 0.000001626 0.000006580 -0.000001214 -0.000005140 0.000002323 0.000000941 -0.000005261 -0.000003892 -0.000001223 0.000002651 -0.000001378 -0.000000714 0.000004249 -0.000001451 -0.000001387 0.000004122 0.000005054 -0.000000732 0.000004615 0.000001868 -0.000000143 -0.000004234 254.13479999999987 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000090348 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13479999999987 0 1 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14242.inp" -scrdir="/scratch/" chk=000090348-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090348 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000088 0.000022 0.046943 0.015947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.501312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1338.1061009877 216 508 216 70 70 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13479999999987 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.685434 0.000000 5.323737 2.323123 0.000000 7.694438 10.441323 11.628895 0.000000 7.013359 10.373838 11.303596 2.283118 0.000000 2.353372 5.672963 6.008680 6.398266 6.424964 0.000000 3.008786 6.203046 5.204521 9.749781 9.502219 3.526955 0.000000 6.695586 9.814933 10.846185 1.293861 1.292647 5.701503 8.960322 0.000000 2.462879 4.978607 4.427132 8.888692 8.755981 2.495014 1.473181 8.141767 0.000000 3.054452 3.773228 2.889812 9.784587 9.548342 3.558750 2.461032 9.000673 1.546698 0.000000 3.631767 2.403465 2.481360 9.357578 9.250912 3.641121 3.849712 8.652026 2.576486 1.539211 0.000000 1.265701 5.295220 5.130590 7.547867 7.249320 1.402683 2.500459 6.709506 1.554633 2.537730 3.051590 0.000000 2.996980 6.480681 7.077593 5.024538 5.025080 1.417243 4.806241 4.285680 3.874287 4.842652 4.736027 2.545342 0.000000 4.809376 1.404234 1.248848 10.545507 10.354192 5.119667 4.997475 9.826164 3.924804 2.538672 1.517680 4.457840 6.124031 0.000000 4.399091 7.130351 8.026164 4.173220 4.799381 2.428886 5.850874 3.771137 4.882928 5.877072 5.591443 3.779680 1.425130 6.966831 0.000000 2.910855 7.014165 7.496524 4.813219 4.186628 2.494752 5.381417 3.784768 4.604835 5.429253 5.385510 3.073314 1.424487 6.639246 2.465419 0.000000 5.322800 8.570691 9.498060 2.376370 2.376981 4.224826 7.512344 1.476830 6.668628 7.551736 7.255406 5.252646 2.808850 8.488474 2.422980 2.437422 0.000000 5.394841 8.161801 9.194197 2.771979 3.651185 3.724239 7.137867 2.491607 6.214427 7.167852 6.812885 4.990097 2.456429 8.115440 1.401944 2.848221 1.413599 0.000000 4.264543 8.058661 8.734681 3.653283 2.781470 3.761709 6.756914 2.495368 5.996177 6.803844 6.642774 4.474745 2.445072 7.834471 2.825705 1.405491 1.412338 2.465328 0.000000 3.350617 5.094689 4.841716 8.805343 8.958427 2.534505 2.098101 8.202383 1.110550 2.176222 2.811858 2.196437 3.940473 4.203776 4.659872 4.953741 6.730283 6.052269 6.279243 0.000000 2.793648 4.093811 2.848375 10.054718 9.564685 4.013906 2.705243 9.159107 2.170846 1.106169 2.174412 2.765538 5.160911 2.795515 6.355311 5.466073 7.746803 7.559313 6.827037 3.084241 0.000000 4.046977 4.068575 2.818736 10.750756 10.598369 4.441922 2.631893 10.011016 2.155242 1.103481 2.185986 3.480822 5.793397 2.774953 6.743524 6.465501 8.549985 8.079899 7.848395 2.495289 1.776945 0.000000 3.151341 2.624040 3.158352 8.477028 8.271482 3.184028 4.227864 7.726695 2.872334 2.203878 1.107558 2.738177 4.035705 2.128520 4.938589 4.536833 6.371123 6.049550 5.723132 3.217674 2.535415 3.115717 0.000000 4.271020 2.597574 3.178497 9.220863 9.386118 3.641918 4.169671 8.652547 2.831335 2.204131 1.108189 3.413998 4.749573 2.130764 5.352362 5.643702 7.258761 6.613957 6.849768 2.613365 3.108974 2.580647 1.770016 0.000000 3.223661 5.644173 6.088172 6.700563 7.039950 1.023816 3.626655 6.176871 2.547647 3.646780 3.648251 2.062852 2.074240 5.149014 2.535856 3.377929 4.726432 3.935047 4.519211 2.132612 4.343446 4.357716 3.408507 3.351062 0.000000 3.386608 7.052255 6.195401 9.497895 9.335084 3.564441 1.026008 8.758220 2.115981 3.391043 4.663965 2.820259 4.738431 5.912673 5.672424 5.361834 7.339329 6.922997 6.669265 2.417459 3.689091 3.565547 4.957184 4.845298 3.601100 0.000000 2.813100 6.414034 5.188291 10.059346 9.577910 3.999569 1.027143 9.167174 2.090958 2.688584 4.147988 2.758948 5.156740 5.140301 6.347656 5.473260 7.752265 7.556967 6.837528 2.979233 2.494630 2.936602 4.435169 4.695508 4.316119 1.697671 0.000000 4.907052 7.044591 8.003486 4.829423 5.769981 2.642459 5.836458 4.652453 4.838490 5.851376 5.525840 4.041738 2.189305 6.914225 1.096961 3.459126 3.418619 2.163437 3.922662 4.371577 6.498713 6.593338 5.040962 5.081574 2.299039 5.627755 6.484418 0.000000 2.189240 6.828997 7.030399 5.787128 4.855403 2.737261 4.964916 4.672128 4.319738 5.019767 5.143280 2.776976 2.177835 6.311704 3.449825 1.090881 3.434503 3.938970 2.179369 4.900012 4.854722 6.072571 4.313979 5.602926 3.743622 5.051852 4.867243 4.354945 0.000000 6.437864 8.826611 10.002926 2.427240 3.974066 4.611951 7.999337 2.690409 7.062828 8.024303 7.595389 5.942687 3.457639 8.879211 2.184616 3.940650 2.170860 1.092780 3.446314 6.774331 8.495518 8.886598 6.875019 7.275826 4.644096 7.738377 8.490934 2.516469 5.031488 0.000000 4.721489 8.660819 9.254031 3.976798 2.436942 4.667594 7.398546 2.692704 6.726348 7.449885 7.328653 5.174607 3.445294 8.426883 3.918509 2.180296 2.167305 3.445081 1.093175 7.131050 7.328812 8.517516 6.367639 7.652208 5.501913 7.339646 7.345103 5.015457 2.532313 4.331365 0.000000 6.493830 0.995819 2.399994 11.318572 11.193460 6.641194 6.959483 10.681201 5.822010 4.502223 3.273074 6.191503 7.438761 1.971431 8.104431 7.905631 9.470408 9.105210 8.927222 5.980200 4.701136 4.671144 3.533780 3.519910 6.631280 7.854393 7.102100 8.030816 7.666740 9.765492 9.474655 0.000000 C11H13N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.13479999999987 AuxInfo=1/0/N:15,16,18,19,10,11,13,17,9,14,12,7,6,8,2,3,1,4,5/E:(1,2)(3,4)(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,10.3,11.3,16.1,17.1,18.1,19.1/rA:32O1OO1O1O1NNNCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s4s5;s7;s9;s10;s1s6s9;s6;s2s3s11;s13;s13;s8;s15s17;s16s17;s9;s10;s10;s11;s11;s6;s7;s7;s15;s16;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6967716 0.1302007 0.1202505 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= 9870 NPrTT= 51159 LenC2= 8151 LenP2D= 26251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.75D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -965.560986261928 -965.629140134103 -0.068153872175 -963.369869575251 2.259270558851 -965.817603850254 -2.447734275002 -966.002757532579 -0.185153682325 -965.531687029538 0.471070503041 -966.050484422140 -0.518797392602 -966.107640464457 -0.057156042317 -966.109787831579 -0.002147367123 -966.116052474483 -0.006264642904 -966.116293095100 -0.000240620617 -966.116306448903 -0.000013353803 -966.116383164904 -0.000076716001 -966.116371327602 0.000011837301 -966.116383557635 -0.000012230033 -966.116384674861 -0.000001117226 -966.116384751509 -0.000000076649 -966.116384766733 -0.000000015224 -966.116384772524 -0.000000005791 -966.116384772982 -0.000000000458 -966.116384773037 -0.000000000055 -966.116384773028 0.000000000009 -966.116384773 22 9.617886149197e+02 -4.935664551519e+03 1.669653450839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753427. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 7.45D+02 2.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 3.19D+02 5.03D+00. 96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 9.34D-01 1.12D-01. 96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 1.15D-03 4.11D-03. 79 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 2.16D-07 4.72D-05. 13 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 2.58D-11 5.27D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 4.87D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.624 -40.161 120.128 -2.793 7.012 144.384 470.003 -106.366 192.191 -18.998 34.941 375.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1994.500S 2017-06-16T21:50:18.000+02:00 -18.82159 -18.79905 -18.79883 -18.78015 -18.77069 -14.21048 -14.08129 -14.00104 -10.05161 -10.03237 -9.99706 -9.97919 -9.97062 -9.94943 -9.94908 -9.94542 -9.93668 -9.93620 -9.91843 -1.10775 -1.02826 -0.98462 -0.95227 -0.94892 -0.90065 -0.83574 -0.82084 -0.75034 -0.74234 -0.71869 -0.68154 -0.65494 -0.60896 -0.59968 -0.56800 -0.54809 -0.54195 -0.52089 -0.49334 -0.48720 -0.46820 -0.46701 -0.45843 -0.45330 -0.44223 -0.42953 -0.42721 -0.42339 -0.41489 -0.41335 -0.40555 -0.39243 -0.38384 -0.37193 -0.35922 -0.35055 -0.34596 -0.34239 -0.33168 -0.32066 -0.30489 -0.28806 -0.27076 -0.26264 -0.25688 -0.24639 -0.24329 -0.23765 -0.23671 -0.20413 -0.13899 -0.07682 -0.07413 -0.06302 -0.02840 0.01161 0.02762 0.05175 0.05398 0.07379 0.07474 0.08638 0.09583 0.10158 0.10990 0.12335 0.12718 0.13449 0.13786 0.14367 0.14922 0.15461 0.15550 0.16160 0.16942 0.17505 0.18151 0.19168 0.20486 0.21643 0.22634 0.23609 0.24350 0.24786 0.25747 0.26801 0.27926 0.28513 0.29108 0.30035 0.30401 0.31171 0.31937 0.32245 0.32743 0.33149 0.34397 0.35488 0.35891 0.36378 0.37018 0.37536 0.37939 0.38754 0.39385 0.40016 0.41161 0.42638 0.44532 0.45053 0.45612 0.46198 0.47117 0.47315 0.49154 0.50239 0.51898 0.53091 0.53192 0.53454 0.56707 0.58409 0.58694 0.58939 0.59819 0.60257 0.62207 0.62800 0.63856 0.65656 0.66692 0.67588 0.69139 0.72681 0.73430 0.74597 0.76090 0.76885 0.77266 0.80072 0.80918 0.81580 0.83764 0.86442 0.88053 0.88297 0.88739 0.89458 0.90170 0.94028 0.94179 0.94848 0.96044 0.96836 1.01220 1.02607 1.02991 1.04507 1.07285 1.09410 1.14344 1.15802 1.17698 1.18933 1.25007 1.26571 1.31434 1.36287 1.36795 1.42596 1.46681 1.49220 1.54316 1.55480 1.67601 1.73968 1.74775 22.24556 22.35598 22.44329 22.51569 22.53832 22.55303 22.58773 22.61479 22.64809 22.67996 22.73733 31.34306 31.46344 31.47669 41.44201 41.44910 41.51120 41.54559 41.55684 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.234621 -0.417182 -0.221695 -0.215420 -0.210323 -0.455403 -0.545490 0.021459 -0.272415 -0.388457 -0.483982 0.179403 0.508309 0.181129 -0.427281 -0.315847 0.392637 -0.343328 -0.362924 0.215343 0.239996 0.258245 0.272147 0.239503 0.308081 0.274844 0.293066 0.233315 0.318341 0.289070 0.288620 0.380860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N N C C C C C C C C C C C -0.234621 -0.036321 -0.221695 -0.215420 -0.210323 -0.147322 0.022420 0.021459 -0.057072 0.109783 0.027668 0.179403 0.508309 0.181129 -0.193966 0.002494 0.392637 -0.054258 -0.074303 0.00000 1.58091555e+00 -4.20900782e-01 1.69145600e+00 2.64623894e+02 -4.01608409e+01 1.20127992e+02 -2.79338342e+00 7.01173777e+00 1.44383781e+02 -3.3061 -0.0005 0.0004 0.0005 4.3396 10.5794 14.4268 21.0737 28.7193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2738 21.0669 28.6315 56.2516 63.3637 78.9762 89.5629 97.4500 123.2476 145.5437 181.1056 208.7507 217.9945 259.6730 300.9909 310.9092 331.6930 357.7567 360.3961 416.5313 422.6019 506.4300 507.9860 509.7848 515.6856 582.8527 619.5132 638.1971 640.5113 651.3860 667.1904 669.2715 673.2896 733.9684 743.7916 767.9184 802.2337 826.0596 838.3334 862.7127 883.0431 892.8607 980.2149 983.9607 999.3825 1013.6200 1030.4546 1044.4395 1082.7627 1095.4968 1113.4355 1117.6240 1133.8310 1150.9758 1178.7191 1204.4673 1224.1920 1249.7108 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