Gaussian 09 GINC-KIMIK2124 CBGUSER 000079836 EM64L-G09RevD.01 11-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 232.15069999999992 0 1 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19112.inp" -scrdir="/scratch/" chk=000079836.chk nprocshared=8 mem=31GB #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 000079836 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 17 17 18 13 16 28 16 6 13 21 15 18 7 8 10 19 11 20 10 11 16 22 23 13 14 15 17 24 25 18 26 27 1.2263 1.3614 0.981 1.2353 1.3951 1.4012 1.0161 1.3519 1.3519 1.395 1.3949 1.3948 1.0871 1.3949 1.0809 1.3948 1.3949 1.4544 1.0869 1.0865 1.4865 1.373 1.3682 1.3905 1.0846 1.0846 1.3855 1.084 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 13 15 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 13 13 14 1 1 4 12 12 17 5 5 12 2 2 3 14 14 18 5 5 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 21 21 18 7 8 8 10 19 19 11 20 20 11 16 16 9 22 22 9 23 23 14 15 15 4 12 12 17 24 24 12 25 25 3 9 9 18 26 26 17 27 27 111.8347 128.0035 113.8166 118.1366 116.3757 119.981 120.022 119.997 120.0055 120.7991 119.1953 119.9966 124.3828 115.6206 120.0077 120.0044 119.9879 119.9956 118.8724 121.132 119.9977 117.6479 122.3544 119.8153 119.825 120.3596 126.8506 117.7547 115.3841 118.513 123.6271 117.8191 122.8079 114.4506 122.7407 122.0941 112.4749 125.4309 117.9115 121.038 121.0484 124.0322 115.1829 120.7847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 13 13 21 21 6 6 21 21 18 18 15 15 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 11 11 16 16 10 10 16 16 10 10 11 11 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 14 14 26 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 16 16 6 6 6 6 13 13 13 13 15 15 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 9 7 8 7 8 1 12 1 12 12 25 17 27 10 19 10 19 11 20 11 20 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 2 3 2 3 1 4 1 4 17 24 17 24 5 25 5 25 18 26 18 26 5 27 5 27 -0.0219 -179.9614 179.9963 -0.0527 -2.468 177.483 0.0051 -178.7735 -177.4383 3.783 0.0001 179.6923 0.0044 179.8653 179.9611 -0.0525 0.0101 179.9965 -179.9564 0.0358 -0.0054 179.9867 -0.0094 -179.9927 -179.9961 0.0206 0.0 179.9872 -179.9928 -0.0056 0.004 179.987 -179.9482 0.0347 0.0007 -179.9859 179.9529 -0.0337 179.9379 0.0008 -0.0144 -179.9515 -151.8519 27.0438 28.0981 -153.0063 179.9499 2.3301 0.0003 -177.6195 -179.952 0.3811 -0.0024 -179.6692 0.0039 -179.4637 177.763 -1.7046 -0.0064 -179.8599 179.4611 -0.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 43186 LenC2= 6960 LenP2D= 23114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.31D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00905 0.01369 0.01576 0.01654 0.01696 0.01723 0.01910 0.01974 0.02032 0.02132 0.02154 0.02156 0.02156 0.02156 0.02157 0.02158 0.02202 0.02244 0.02277 0.02296 0.02334 0.02350 0.02455 0.02470 0.04855 0.12313 0.15053 0.15998 0.15999 0.16000 0.16002 0.16006 0.16023 0.16097 0.16323 0.21860 0.22000 0.22381 0.22950 0.23215 0.23510 0.23847 0.23912 0.24999 0.25021 0.25297 0.25315 0.28427 0.33282 0.35155 0.35184 0.35235 0.35399 0.35440 0.35452 0.35515 0.35734 0.37034 0.39397 0.41992 0.43047 0.43401 0.44146 0.45217 0.45576 0.45907 0.46439 0.46482 0.46607 0.47372 0.49042 0.50405 0.51529 0.53941 0.54389 0.55773 0.87039 0.89558 RFO step: Lambda=-2.11034247D-07. 1 2 0.00047833 0.00000024 0.00000015 0.00000011 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 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 2.39451 2.65614 1.87915 2.37479 2.68130 2.64805 1.93283 2.57421 2.58493 2.69308 2.68914 2.64876 2.07411 2.65810 2.06105 2.68374 2.68034 2.80073 2.06844 2.06623 2.84495 2.68130 2.68668 2.66713 2.07272 2.06899 2.67190 2.06750 2.07050 1.89484 2.24499 2.00921 2.02791 2.04812 2.04344 2.14995 2.08979 2.10110 2.09223 2.08986 2.08286 2.08432 2.11599 2.08281 2.06353 2.13684 2.09695 2.11343 2.07280 2.11286 2.09304 2.07728 2.16975 2.05567 2.05705 2.15753 2.12132 2.00422 2.07825 2.11761 2.08638 2.15944 2.04020 2.08353 2.11869 1.96671 2.19779 2.07197 2.11309 2.09800 2.15134 2.02138 2.11040 0.00107 -3.14039 -3.11975 0.02575 -0.03059 3.11491 0.06760 -3.09024 -3.02108 0.10426 0.00925 -3.12573 0.00599 3.13581 -3.13554 0.00560 0.00229 -3.13976 3.13381 -0.01433 -0.00377 3.13127 0.00049 3.14148 -3.14065 0.00035 0.00254 -3.14118 -3.13238 0.00709 -0.00174 3.14043 3.14052 -0.00049 0.00021 -3.13927 3.14111 0.00162 3.13887 -0.00258 -0.00202 3.13971 -2.65127 0.50621 0.44882 -2.67689 3.11727 0.02243 0.01721 -3.07763 -3.12372 0.01111 -0.02090 3.11393 -0.00351 -3.12855 3.09218 -0.03287 -0.00873 -3.13797 3.11646 -0.01278 0.00000 0.00012 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00002 0.00002 0.00002 0.00003 0.00004 0.00000 -0.00004 0.00004 0.00006 0.00002 0.00002 0.00008 0.00001 0.00003 0.00003 0.00004 0.00001 0.00007 0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00007 0.00009 -0.00003 0.00002 0.00001 -0.00004 0.00000 0.00004 -0.00005 -0.00004 0.00001 0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00003 0.00002 0.00006 -0.00006 0.00000 0.00008 -0.00002 -0.00005 -0.00001 0.00006 -0.00005 0.00003 -0.00003 0.00000 0.00002 -0.00004 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00016 -0.00001 0.00007 0.00004 -0.00001 0.00004 0.00008 -0.00001 0.00001 0.00003 0.00003 0.00003 0.00006 0.00001 -0.00002 0.00003 0.00008 0.00002 0.00003 0.00010 0.00004 0.00000 0.00003 0.00004 0.00002 0.00010 0.00002 0.00002 -0.00001 0.00005 0.00001 -0.00006 -0.00005 -0.00009 0.00013 -0.00004 0.00003 0.00005 -0.00008 0.00000 0.00009 -0.00009 -0.00003 0.00000 0.00002 0.00001 -0.00008 0.00007 0.00002 -0.00006 0.00004 -0.00003 -0.00002 0.00005 0.00018 0.00007 -0.00025 -0.00004 0.00004 0.00000 0.00000 -0.00009 0.00008 0.00018 -0.00009 -0.00009 0.00000 -0.00005 0.00005 0.00004 -0.00006 0.00002 0.00002 -0.00002 -0.00008 -0.00012 0.00000 -0.00004 0.00005 -0.00017 -0.00003 -0.00026 0.00003 0.00004 -0.00002 -0.00007 -0.00010 -0.00007 -0.00006 -0.00004 0.00010 0.00017 0.00006 0.00013 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00009 0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00013 0.00009 -0.00024 -0.00002 -0.00008 -0.00014 0.00003 -0.00003 0.00007 0.00005 -0.00003 -0.00005 -0.00003 -0.00004 0.00004 0.00002 0.00002 0.00007 0.00003 0.00008 -0.00002 0.00039 0.00005 -0.00008 -0.00004 0.00000 0.00000 -0.00003 0.00004 -0.00009 -0.00002 0.00003 0.00004 0.00006 -0.00001 -0.00008 0.00007 0.00008 0.00004 0.00001 0.00018 -0.00003 0.00001 0.00007 0.00006 0.00001 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00012 0.00014 -0.00005 -0.00005 0.00012 -0.00007 0.00003 0.00010 -0.00013 0.00004 0.00028 -0.00032 -0.00013 0.00006 0.00007 0.00010 -0.00027 0.00017 0.00003 -0.00015 0.00012 0.00024 -0.00019 -0.00006 0.00003 -0.00014 0.00011 0.00003 0.00037 -0.00041 0.00009 -0.00008 -0.00001 -0.00010 -0.00008 0.00018 -0.00003 -0.00014 0.00017 0.00001 -0.00018 0.00017 0.00050 -0.00062 0.00096 0.00091 0.00079 0.00073 -0.00037 0.00006 -0.00018 0.00024 0.00035 -0.00022 -0.00014 -0.00031 -0.00009 0.00002 -0.00004 0.00008 0.00015 0.00024 0.00009 0.00019 -0.00005 0.00003 -0.00017 -0.00008 -0.00005 -0.00004 -0.00015 -0.00015 0.00009 0.00001 0.00002 -0.00006 -0.00004 -0.00005 0.00003 0.00003 0.00061 -0.00056 0.00054 -0.00064 -0.00040 -0.00081 -0.00074 -0.00115 0.00011 0.00014 0.00046 0.00049 -0.00020 0.00038 -0.00052 0.00007 -0.00027 -0.00019 -0.00028 -0.00020 0.00011 0.00029 0.00003 0.00021 -0.00003 0.00023 0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00006 0.00003 -0.00008 0.00001 0.00006 0.00007 0.00011 0.00000 -0.00010 0.00010 0.00016 0.00006 0.00004 0.00027 0.00001 0.00001 0.00009 0.00010 0.00002 0.00012 0.00005 0.00003 0.00003 0.00003 -0.00011 0.00007 -0.00010 -0.00014 0.00025 -0.00011 0.00006 0.00014 -0.00021 0.00004 0.00036 -0.00041 -0.00016 0.00006 0.00009 0.00011 -0.00035 0.00023 0.00005 -0.00021 0.00017 0.00021 -0.00021 -0.00001 0.00022 -0.00007 -0.00014 -0.00001 0.00042 -0.00041 0.00009 -0.00017 0.00008 0.00008 -0.00017 0.00009 -0.00003 -0.00020 0.00023 0.00005 -0.00024 0.00018 0.00051 -0.00064 0.00088 0.00079 0.00079 0.00070 -0.00031 -0.00012 -0.00021 -0.00002 0.00038 -0.00018 -0.00016 -0.00038 -0.00019 -0.00005 -0.00010 0.00004 0.00025 0.00041 0.00015 0.00032 -0.00003 0.00004 -0.00017 -0.00009 -0.00007 -0.00007 -0.00024 -0.00024 0.00012 0.00004 0.00003 -0.00005 -0.00006 -0.00007 0.00003 0.00003 0.00066 -0.00056 0.00057 -0.00065 -0.00052 -0.00072 -0.00097 -0.00117 0.00003 0.00000 0.00049 0.00046 -0.00013 0.00044 -0.00055 0.00002 -0.00030 -0.00023 -0.00025 -0.00018 0.00013 0.00036 0.00006 0.00029 2.39448 2.65637 1.87919 2.37477 2.68130 2.64804 1.93287 2.57426 2.58496 2.69300 2.68915 2.64882 2.07418 2.65821 2.06104 2.68364 2.68043 2.80089 2.06849 2.06627 2.84522 2.68131 2.68669 2.66723 2.07282 2.06902 2.67202 2.06756 2.07052 1.89486 2.24502 2.00910 2.02798 2.04802 2.04330 2.15020 2.08968 2.10116 2.09237 2.08965 2.08290 2.08468 2.11559 2.08265 2.06359 2.13694 2.09706 2.11309 2.07303 2.11291 2.09283 2.07745 2.16997 2.05546 2.05704 2.15775 2.12125 2.00408 2.07824 2.11803 2.08598 2.15954 2.04003 2.08360 2.11877 1.96654 2.19787 2.07194 2.11289 2.09823 2.15140 2.02115 2.11058 0.00158 -3.14103 -3.11887 0.02654 -0.02981 3.11560 0.06729 -3.09036 -3.02130 0.10424 0.00963 -3.12591 0.00582 3.13542 -3.13573 0.00554 0.00219 -3.13973 3.13406 -0.01392 -0.00362 3.13159 0.00045 3.14153 -3.14082 0.00025 0.00247 -3.14125 -3.13262 0.00685 -0.00163 3.14047 3.14055 -0.00054 0.00015 -3.13933 3.14114 0.00165 3.13953 -0.00314 -0.00146 3.13906 -2.65179 0.50549 0.44785 -2.67806 3.11730 0.02244 0.01770 -3.07717 -3.12386 0.01154 -0.02145 3.11395 -0.00381 -3.12878 3.09193 -0.03304 -0.00860 -3.13760 3.11652 -0.01249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000028 0.002135 0.000478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.628054e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 12 14 14 15 17 17 18 13 16 28 16 6 13 21 15 18 7 8 10 19 11 20 10 11 16 22 23 13 14 15 17 24 25 18 26 27 1.2671 1.4056 0.9944 1.2567 1.4189 1.4013 1.0228 1.3622 1.3679 1.4251 1.423 1.4017 1.0976 1.4066 1.0907 1.4202 1.4184 1.4821 1.0946 1.0934 1.5055 1.4189 1.4217 1.4114 1.0968 1.0949 1.4139 1.0941 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 16 6 6 13 15 4 4 7 6 6 10 6 6 11 10 10 11 7 7 9 8 8 9 13 13 14 1 1 4 12 12 17 5 5 12 2 2 3 14 14 18 5 5 17 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 13 21 21 18 7 8 8 10 19 19 11 20 20 11 16 16 9 22 22 9 23 23 14 15 15 4 12 12 17 24 24 12 25 25 3 9 9 18 26 26 17 27 27 108.5662 128.6283 115.1192 116.1904 117.3484 117.0805 123.1831 119.736 120.3843 119.8757 119.74 119.3388 119.4227 121.2373 119.3362 118.2316 122.4322 120.1465 121.0909 118.7627 121.0579 119.9224 119.0196 124.3177 117.7812 117.8604 123.6175 121.5425 114.8333 119.0752 121.3302 119.5408 123.727 116.8947 119.3772 121.3918 112.6842 125.924 118.7153 121.0713 120.2065 123.2629 115.8168 120.9168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 28 28 13 13 21 21 6 6 21 21 18 18 15 15 4 4 8 8 4 4 7 7 6 6 19 19 6 6 20 20 11 11 16 16 10 10 16 16 10 10 11 11 14 14 15 15 13 13 15 15 13 13 14 14 12 12 24 24 14 14 26 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 16 16 6 6 6 6 13 13 13 13 15 15 18 18 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 9 7 8 7 8 1 12 1 12 12 25 17 27 10 19 10 19 11 20 11 20 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 2 3 2 3 1 4 1 4 17 24 17 24 5 25 5 25 18 26 18 26 5 27 5 0.0612 -179.9313 -178.7484 1.4755 -1.7528 178.4711 3.8733 -177.058 -173.0952 5.9735 0.5299 -179.0913 0.3431 179.6685 -179.6532 0.3207 0.131 -179.8951 179.5543 -0.8213 -0.2162 179.4083 0.0279 179.9938 -179.946 0.0199 0.1455 -179.9766 -179.4719 0.406 -0.0998 179.9335 179.9387 -0.028 0.0123 -179.8667 179.9721 0.0931 179.8443 -0.1478 -0.1159 179.892 -151.9064 29.0035 25.7156 -153.3744 178.6063 1.2854 0.986 -176.3349 -178.9761 0.6363 -1.1975 178.4149 -0.2011 -179.2527 177.1686 -1.8831 -0.5001 -179.7922 178.56 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.781241 0.000000 7.644564 2.273003 0.000000 2.351196 6.286765 6.434594 0.000000 4.130757 10.722050 11.183084 4.793444 0.000000 2.997971 4.927649 5.061413 1.395145 6.133198 0.000000 4.377628 4.756098 4.267545 2.416073 7.161439 1.394964 0.000000 2.848125 4.067202 4.803771 2.416531 6.664981 1.394916 2.416070 0.000000 5.252222 2.341440 2.392566 4.184840 8.863630 2.789696 2.415795 2.416026 0.000000 5.335039 3.636135 2.875062 3.690635 8.471120 2.416073 1.394799 2.789874 1.394783 0.000000 4.172665 2.672467 3.623403 3.690948 8.055842 2.416008 2.789711 1.394898 1.394922 2.416049 0.000000 2.326207 8.486541 8.850717 2.441089 2.388333 3.789400 4.833136 4.427022 6.544745 6.131571 5.816879 0.000000 1.226275 7.024363 7.520618 1.401207 3.735072 2.513383 3.752210 2.957620 5.167186 4.926507 4.351920 1.486511 0.000000 3.519270 9.070327 9.133295 2.829734 2.795087 4.194521 4.933686 5.125538 6.959798 6.305825 6.457092 1.372989 2.474747 0.000000 2.794814 9.399106 9.948901 3.653697 1.351905 4.926772 6.054031 5.353133 7.602120 7.308266 6.739153 1.368228 2.470806 2.378254 0.000000 6.591885 1.361384 1.235346 5.639207 10.299620 4.244063 3.746618 3.746698 1.454367 2.467671 2.467586 7.990643 6.595296 8.407919 9.024274 0.000000 4.669123 10.458769 10.479256 4.199911 2.417369 5.570331 6.245752 6.501861 8.335260 7.631059 7.842119 2.375159 3.743481 1.390526 2.728617 9.782374 0.000000 4.858190 11.161722 11.383284 4.964190 1.351913 6.357785 7.200919 7.113692 9.145844 8.571196 8.498110 2.694534 4.180633 2.378379 2.297653 10.599698 1.385459 0.000000 4.917645 5.726801 4.929256 2.662972 7.100147 2.163493 1.087111 3.406572 3.395500 2.146286 3.876746 4.861823 4.063561 4.683308 6.134633 4.612306 5.884873 6.952719 0.000000 2.171016 4.627520 5.704846 2.721732 6.242501 2.194742 3.422744 1.080855 3.363915 3.868452 2.101871 4.181725 2.712466 5.104701 4.898058 4.568968 6.428526 6.858237 4.340119 0.000000 3.219470 6.924148 6.765961 1.016112 4.783056 2.030717 2.518429 3.291354 4.687979 3.907595 4.445217 2.558017 2.082956 2.470146 3.844099 6.120254 3.755517 4.700576 2.323524 3.718685 0.000000 6.366192 4.036482 2.611701 4.556480 9.294080 3.393349 2.142659 3.876660 2.166674 1.086937 3.408541 6.974764 5.866722 7.001350 8.190176 2.704120 8.269998 9.289870 2.449920 4.955388 4.590425 0.000000 4.536435 2.351922 3.959742 4.543835 8.589082 3.384155 3.875518 2.129001 2.179059 3.415846 1.086463 6.457064 4.970763 7.228221 7.245594 2.724800 8.599885 9.151088 4.962627 2.366461 5.383725 4.330325 0.000000 3.877675 8.633139 8.495878 2.582038 3.878588 3.794245 4.299849 4.885840 6.444173 5.661626 6.118612 2.170431 2.740491 1.084596 3.382758 7.864281 2.125457 3.353241 3.928167 5.066879 2.004455 6.265046 6.978174 0.000000 2.588324 9.232005 10.000037 4.026161 2.053756 5.129850 6.367937 5.293696 7.628833 7.516146 6.630659 2.157244 2.720459 3.378389 1.084631 8.999465 3.811992 3.255832 6.604865 4.669452 4.425264 8.463944 6.996208 4.310914 0.000000 5.624411 11.065747 10.903745 4.869087 3.390422 6.177465 6.668337 7.221179 8.873300 8.046954 8.510775 3.368181 4.630436 2.159421 3.812295 10.298721 1.084028 2.154955 6.160433 7.254076 4.266049 8.577559 9.329271 2.455967 4.895143 0.000000 5.909288 12.244521 12.433299 6.030017 2.062339 7.425007 8.225229 8.198347 10.214536 9.605048 9.582106 3.778817 5.264393 3.374374 3.261567 11.668849 2.153026 1.085017 7.917536 7.935202 5.711652 10.290789 10.234446 4.263219 4.109558 2.499896 0.000000 7.753712 0.981014 2.386480 7.248644 11.701969 5.879117 5.613201 5.048000 3.208039 4.401428 3.653162 9.465541 8.004905 10.032724 10.378333 1.951719 11.420953 12.138157 6.534803 5.593934 7.857940 4.625366 3.281267 9.570567 10.200026 12.009673 13.220386 0.000000 1.7663381 0.1487991 0.1382764 -10.03168 -10.02876 -9.97292 -9.95219 -9.95016 -9.94573 -9.94139 -9.93535 -9.92524 -9.92426 -9.92386 -9.91629 -9.90802 -1.03146 -0.99741 -0.94176 -0.89984 -0.89706 -0.80543 -0.77588 -0.73353 -0.71691 -0.70127 -0.64526 -0.60916 -0.60086 -0.59047 -0.57247 -0.53547 -0.52503 -0.49977 -0.48626 -0.46792 -0.45903 -0.42543 -0.42188 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0.99108 1.00835 1.04236 1.07942 1.08957 1.13136 1.14123 1.18421 1.19212 1.20160 1.27945 1.31556 1.33462 1.35141 1.41671 1.46840 1.47119 1.58451 1.70357 1.72655 22.24584 22.31883 22.46643 22.48031 22.55228 22.56433 22.57283 22.59068 22.65402 22.65945 22.72620 22.73650 22.79311 31.48724 31.50059 41.46487 41.54196 41.55280 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80936 -18.76111 -18.75697 -14.06438 -14.01579 -10.03168 -10.02876 -9.97292 -9.95219 -9.95016 -9.94573 -9.94139 -9.93535 -9.92524 -9.92426 -9.92386 -9.91629 -9.90802 -1.03146 -0.99741 -0.94176 -0.89984 -0.89706 -0.80543 -0.77588 -0.73353 -0.71691 -0.70127 -0.64526 -0.60916 -0.60086 -0.59047 -0.57247 -0.53547 -0.52503 -0.49977 -0.48626 -0.46792 -0.45903 -0.42543 -0.42188 -0.41770 -0.41542 -0.40950 -0.40070 -0.39364 -0.38895 -0.38386 -0.37897 -0.35797 -0.35117 -0.34532 -0.33778 -0.31996 -0.29836 -0.28682 -0.27627 -0.26762 -0.24659 -0.23289 -0.22874 -0.21981 -0.21555 -0.10058 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85922 0.97198 0.84816 1.33191 1.06224 1.01249 0.42635 0.20580 0.36298 1.13227 0.85947 0.94846 0.87253 1.08163 1.13205 1.26834 0.28584 0.33960 0.51111 1.13248 0.85921 0.97191 0.84858 1.21107 1.15684 1.02711 0.34175 0.32627 0.37557 1.15910 0.83111 0.82240 0.74838 0.98058 0.99861 1.15858 0.13865 0.16171 0.46837 1.15979 0.83028 0.89651 0.73505 1.04973 1.02516 0.84580 0.07445 0.09239 0.27420 1.17434 0.81402 0.77185 0.25388 0.82806 0.97109 0.80352 -0.11377 -0.20209 0.18236 1.17428 0.81407 0.74559 0.54082 0.93176 0.92095 0.80509 0.12118 0.13898 0.25902 1.17428 0.81401 0.75035 0.54344 0.94303 0.94317 0.77081 0.02512 0.13776 0.23147 1.17425 0.81394 0.75675 0.40001 0.89935 0.93838 0.82264 -0.06601 -0.22128 0.22585 1.17437 0.81399 0.75541 0.54678 0.93390 0.94876 0.74145 0.08825 0.14130 0.20716 1.17437 0.81390 0.75397 0.58138 0.93891 0.95317 0.72965 0.03213 0.15333 0.21707 1.17424 0.81379 0.75893 0.40243 0.92294 0.92823 0.81637 -0.07042 -0.18131 0.17179 1.17443 0.81395 0.78959 0.23602 0.91173 0.85945 0.75867 0.09438 0.06562 0.15748 1.17433 0.81398 0.75623 0.51191 0.94672 0.92151 0.77918 0.08387 0.09628 0.21396 1.17435 0.81396 0.76598 0.53775 0.87906 0.96659 0.77041 0.15185 0.19434 0.19323 1.17453 0.81384 0.80796 0.17611 0.94421 0.80224 0.74220 0.15128 0.10559 0.17096 1.17435 0.81408 0.75718 0.49391 0.92647 0.93500 0.78007 -0.05462 0.15874 0.21745 1.17440 0.81414 0.77210 0.48130 0.97512 0.86717 0.76011 0.17127 0.12353 0.20023 0.51916 0.24877 0.50998 0.17340 0.49977 0.18775 0.51393 0.21141 0.51457 0.20438 0.52181 0.24110 0.51586 0.19257 0.51759 0.23794 0.52072 0.22405 0.47634 0.13611 1.2726 3.5713 0.4293 3.8155 -111.6563 -98.7973 -105.9044 27.2366 1.6969 1.1594 -6.2036 6.6553 -0.4517 27.2366 1.6969 1.1594 -27.7439 17.1963 -0.3206 1.7231 -20.8169 35.5963 -5.6497 -2.5185 -0.3034 5.3796 -8394.0247 -751.3653 -147.6344 1039.0246 46.6592 19.9369 6.1517 -0.8433 -1.7020 -1527.2416 -1485.8346 -161.3978 4.6389 10.8438 -9.8673 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 0 232.15069999999992 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.007651 0.000000 7.783089 2.322719 0.000000 2.352722 6.452730 6.515253 0.000000 4.231190 11.026037 11.356580 4.866474 0.000000 2.989951 5.053336 5.137380 1.418885 6.229033 0.000000 4.390832 4.849486 4.301222 2.425957 7.234997 1.425118 0.000000 2.909727 4.193142 4.898613 2.499691 6.839606 1.423033 2.463284 0.000000 5.343321 2.403947 2.441585 4.252987 9.028582 2.835713 2.445603 2.459444 0.000000 5.383385 3.709553 2.900613 3.720423 8.571315 2.452818 1.401663 2.840030 1.420176 0.000000 4.266252 2.786604 3.712971 3.764444 8.243039 2.442348 2.819122 1.406604 1.418373 2.449993 0.000000 2.422385 8.721308 8.956898 2.449913 2.455116 3.826579 4.839260 4.555982 6.646921 6.166782 5.947516 0.000000 1.267120 7.259999 7.653381 1.401286 3.790561 2.541505 3.774091 3.074158 5.277120 4.982510 4.476078 1.505483 0.000000 3.685529 9.351280 9.286499 2.959496 2.843856 4.340767 5.035059 5.337495 7.131630 6.417931 6.656021 1.418882 2.586174 0.000000 2.883640 9.693959 10.114612 3.695756 1.362212 4.995011 6.101747 5.511112 7.751992 7.389915 6.913128 1.421731 2.506602 2.433097 0.000000 6.738388 1.405570 1.256682 5.733563 10.503949 4.317269 3.784352 3.829938 1.482085 2.490943 2.542268 8.127684 6.746226 8.597458 9.218595 0.000000 4.831098 10.761096 10.656841 4.348019 2.447827 5.740040 6.382176 6.728330 8.531970 7.774327 8.059762 2.439588 3.854557 1.411386 2.769339 9.995571 0.000000 5.005372 11.484389 11.577818 5.095678 1.367889 6.512005 7.327923 7.333932 9.347094 8.713982 8.719968 2.780230 4.281387 2.430786 2.332122 10.828032 1.413908 0.000000 4.897364 5.827310 4.964614 2.636267 7.109519 2.189504 1.097574 3.457526 3.439387 2.166945 3.916696 4.800691 4.034222 4.717705 6.115400 4.657073 5.964819 7.019711 0.000000 2.193737 4.842904 5.860871 2.745732 6.373246 2.177025 3.448282 1.090659 3.453022 3.930577 2.181563 4.274975 2.782653 5.267144 5.019152 4.720725 6.598016 7.024909 4.354141 0.000000 3.225345 7.069209 6.816934 1.022812 4.834734 2.071593 2.525438 3.377594 4.745558 3.924296 4.513902 2.527823 2.067582 2.570469 3.856889 6.191828 3.892737 4.817145 2.284559 3.749023 0.000000 6.425083 4.052395 2.567645 4.603449 9.398898 3.452314 2.178823 3.934414 2.170475 1.094569 3.435314 7.013734 5.931944 7.116097 8.275134 2.670489 8.420460 9.439308 2.511412 5.025010 4.626090 0.000000 4.710279 2.420506 4.015190 4.662322 8.859728 3.436087 3.912444 2.169893 2.170707 3.436312 1.093401 6.665983 5.164818 7.488244 7.506728 2.759425 8.877511 9.444172 5.010016 2.517674 5.491102 4.329816 0.000000 4.040590 8.887330 8.633052 2.736829 3.939706 3.960622 4.421214 5.095943 6.609928 5.779497 6.306618 2.198798 2.854573 1.096836 3.442343 8.036485 2.172920 3.425892 3.994826 5.221406 2.154712 6.388245 7.211897 0.000000 2.585837 9.484569 10.125839 3.997182 2.098489 5.122161 6.352737 5.378371 7.722369 7.541412 6.745771 2.178818 2.687255 3.427952 1.094864 9.149015 3.863968 3.313871 6.529203 4.726288 4.378261 8.493109 7.209081 4.356606 0.000000 5.805885 11.381644 11.101660 5.056297 3.425440 6.389345 6.852129 7.475566 9.098970 8.228580 8.752218 3.441677 4.764581 2.186987 3.862540 10.532227 1.094076 2.180071 6.299835 7.444167 4.456198 8.770540 9.620410 2.517082 4.956809 0.000000 6.062539 12.578141 12.638928 6.176718 2.092122 7.594773 8.370450 8.429534 10.428934 9.763443 9.815252 3.875308 5.374835 3.433888 3.305840 11.908787 2.188950 1.095659 8.006702 8.110022 5.849119 10.457435 10.537842 4.345534 4.183187 2.527335 0.000000 8.001500 0.994406 2.380337 7.406066 12.013370 5.996984 5.680011 5.183228 3.255433 4.442250 3.776765 9.700212 8.245590 10.300432 10.683449 1.963296 11.709959 12.457277 6.601530 5.833894 7.983700 4.591390 3.385006 9.803054 10.474013 12.305194 13.549803 0.000000 1.7094640 0.1424395 0.1326143 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= 190 190 190 190 190 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 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= 8256 NPrTT= 43186 LenC2= 6907 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 188 190 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.187644565643 -835.064850191869 0.122794373774 -835.386320442880 -0.321470251011 -835.446843940575 -0.060523497694 -835.509193826060 -0.062349885485 -835.512789798791 -0.003595972731 -835.513496338493 -0.000706539702 -835.513597938021 -0.000101599528 -835.513615754566 -0.000017816545 -835.513703427819 -0.000087673253 -835.513703410217 0.000000017601 -835.513703685842 -0.000000275625 -835.513703745169 -0.000000059327 -835.513703765900 -0.000000020730 -835.513703768109 -0.000000002209 -835.513703768199 -0.000000000090 -835.513703768215 -0.000000000017 -835.513703768207 0.000000000009 -835.513703768 18 8.329196391621e+02 -4.267500114757e+03 1.440645069421e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.00662701e-01 1.40506414e+00 1.68905356e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.024269927 -0.054757994 0.005186184 -0.000959569 -0.031084539 0.004416571 -0.023368996 0.026829627 -0.003708248 0.007853640 0.003328957 -0.001857742 0.007958172 -0.007022887 -0.003432870 0.011143969 -0.013083137 0.002281665 -0.006002091 0.013711128 -0.002012409 -0.016215007 -0.022056338 0.003375927 -0.007428430 -0.006315503 0.000911069 0.005941570 0.015167209 -0.002218150 0.012332991 -0.007769526 0.001153780 -0.044863214 0.009323211 -0.000195403 0.016074734 0.037077217 -0.003065457 0.010224662 0.030518827 0.009677018 0.025864775 -0.027999640 -0.012626841 0.007636472 0.005564707 -0.000885966 -0.000424815 0.015728543 0.005784864 0.022331314 -0.003063366 -0.003904617 0.003877400 0.005803014 -0.000874313 0.011569894 0.000059033 -0.000024048 0.006492301 0.002297490 -0.001804862 -0.006293080 0.001698996 -0.000232789 -0.006406026 -0.000983653 0.000142989 -0.006964276 0.002561032 0.002666987 -0.006923182 -0.005348076 -0.000267596 0.003286882 0.005711267 0.001804929 0.007617443 0.002340048 -0.000047777 -0.010087604 0.001764351 -0.000242895 0.054757994 0.013802112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.534284026122 -835.534362746492 -0.000078720371 -835.534361423610 0.000001322882 -835.534363386746 -0.000001963136 -835.534363585180 -0.000000198434 -835.534363632418 -0.000000047238 -835.534363634336 -0.000000001918 -835.534363634717 -0.000000000381 -835.534363634750 -0.000000000034 -835.534363634740 0.000000000010 -835.534363635 10 8.316232133158e+02 -4.222690298898e+03 1.419013788331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216656. IVT= 141406 IEndB= 141406 NGot= 4160749568 MDV= 3958593113 LenX= 3958593113 LenY= 3958552672 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811038 -18.765262 -18.762907 -14.070239 -14.021304 -10.038881 -10.034289 -9.981767 -9.961064 -9.958455 -9.956467 -9.954098 -9.943945 -9.934862 -9.932281 -9.929926 -9.926326 -9.919459 -1.015621 -0.977287 -0.934567 -0.890813 -0.887348 -0.798523 -0.766187 -0.728246 -0.710989 -0.699455 -0.640837 -0.605226 -0.594607 -0.587724 -0.565572 -0.531454 -0.520267 -0.495014 -0.481681 -0.467698 -0.454353 -0.425072 -0.419462 -0.414102 -0.408991 -0.401535 -0.399713 -0.395682 -0.387155 -0.380573 -0.375265 -0.364909 -0.349384 -0.344553 -0.340447 -0.320021 -0.294652 -0.284839 -0.275520 -0.263876 -0.248235 -0.236424 -0.232176 -0.221222 -0.217671 -0.110730 -0.088164 -0.080226 -0.057012 -0.028119 0.008098 0.029285 0.038344 0.063458 0.078835 0.085141 0.098844 0.111041 0.122013 0.131937 0.133461 0.137558 0.146549 0.150608 0.159360 0.171527 0.172556 0.184767 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C H H H H H H H H H H -0.213593 -0.431303 -0.250791 -0.467492 0.016644 0.516730 -0.451731 -0.333452 0.256137 -0.351361 -0.347885 0.263011 0.138681 -0.297971 -0.447526 0.111079 -0.202623 -0.339348 0.232071 0.316627 0.312485 0.274659 0.281047 0.237086 0.291566 0.244470 0.255228 0.387551 0.00000 -10.03888 -10.03429 -9.98177 -9.96106 -9.95845 -9.95647 -9.95410 -9.94395 -9.93486 -9.93228 -9.92993 -9.92633 -9.91946 -1.01562 -0.97729 -0.93457 -0.89081 -0.88735 -0.79852 -0.76619 -0.72825 -0.71099 -0.69945 -0.64084 -0.60523 -0.59461 -0.58772 -0.56557 -0.53145 -0.52027 -0.49501 -0.48168 -0.46770 -0.45435 -0.42507 -0.41946 -0.41410 -0.40899 -0.40153 -0.39971 -0.39568 -0.38715 -0.38057 -0.37527 -0.36491 -0.34938 -0.34455 -0.34045 -0.32002 -0.29465 -0.28484 -0.27552 -0.26388 -0.24823 -0.23642 -0.23218 -0.22122 -0.21767 -0.11073 -0.08816 -0.08023 -0.05701 -0.02812 0.00810 0.02928 0.03834 0.06346 0.07883 0.08514 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85917 0.97432 0.86708 1.31723 1.03891 1.01828 0.43535 0.22230 0.37743 1.13236 0.85939 0.95243 0.89284 1.05243 1.12662 1.26658 0.27507 0.36641 0.51666 1.13254 0.85916 0.97533 0.85715 1.21331 1.13205 1.02846 0.35852 0.31780 0.38108 1.15914 0.83109 0.82330 0.75903 0.97151 0.99638 1.15126 0.13891 0.17099 0.46722 1.15982 0.83028 0.89616 0.74913 1.04115 1.01657 0.84847 0.07425 0.10386 0.27582 1.17442 0.81409 0.76961 0.30575 0.81027 0.95637 0.79457 -0.11386 -0.20866 0.18575 1.17433 0.81409 0.74607 0.55929 0.92565 0.90841 0.79807 0.13013 0.12770 0.26073 1.17434 0.81406 0.75111 0.55754 0.93163 0.92942 0.76744 0.03875 0.13475 0.23176 1.17431 0.81400 0.75366 0.43920 0.88197 0.92524 0.81559 -0.07632 -0.21996 0.22765 1.17440 0.81401 0.75562 0.56004 0.92897 0.93839 0.73715 0.08083 0.13588 0.21071 1.17441 0.81396 0.75420 0.58876 0.92966 0.94231 0.73016 0.03148 0.14084 0.21891 1.17434 0.81391 0.75333 0.46935 0.90277 0.90337 0.80456 -0.06846 -0.15963 0.17838 1.17451 0.81399 0.78814 0.27129 0.89565 0.84906 0.74973 0.09403 0.05606 0.16841 1.17441 0.81405 0.75634 0.53577 0.93351 0.89828 0.77332 0.08344 0.09858 0.21462 1.17444 0.81401 0.76691 0.55967 0.86618 0.95017 0.75847 0.14547 0.18596 0.19946 1.17464 0.81386 0.80643 0.23523 0.92378 0.78947 0.72802 0.14283 0.10118 0.17791 1.17440 0.81414 0.75751 0.50999 0.91146 0.92116 0.77970 -0.05475 0.15290 0.21928 1.17446 0.81417 0.77216 0.50016 0.96484 0.85259 0.75380 0.16206 0.12250 0.20236 0.51474 0.26048 0.50458 0.18243 0.49657 0.18868 0.50993 0.21714 0.51083 0.21297 0.51536 0.24878 0.51080 0.20351 0.51261 0.24922 0.51499 0.23461 0.47243 0.14251 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.242593 -0.440790 -0.255407 -0.468836 0.004495 0.511691 -0.444484 -0.330793 0.264649 -0.335997 -0.324700 0.228072 0.139141 -0.282310 -0.420741 0.106648 -0.185784 -0.319097 0.224782 0.312995 0.314749 0.272929 0.276206 0.235853 0.285686 0.238168 0.250404 0.385065 0.00000 5.77148002e-01 1.53891664e+00 2.34074777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4670 3.9115 0.5950 4.2197 -109.8963 -100.7041 -106.6452 26.6411 2.1821 1.0255 -4.1478 5.0444 -0.8967 26.6411 2.1821 1.0255 -24.4423 19.0049 1.2833 8.6850 -8.3326 40.4096 -5.4648 -1.6468 1.4888 6.2412 -8560.9992 -780.3747 -157.8546 1007.5266 61.4942 -2.4065 3.6335 5.2034 -3.6534 -1630.4569 -1563.0151 -164.5448 12.8599 17.1736 -18.3117 0 -835.5343636 6.745E-9 3.958E-5 -3.0837709,3.750419,-0.6666482,19.8069961,1.6223567,0.762455 C01 [X(C13H10N2O3)] 0.577148 1.5389166 0.2340748 @ 0.000042256 -0.000010371 -0.000007950 0.000008365 -0.000118791 0.000036699 -0.000008454 0.000008290 0.000013334 0.000038080 0.000041656 -0.000006465 0.000060645 -0.000030106 -0.000040918 -0.000001487 -0.000023102 0.000001053 0.000053714 -0.000039310 -0.000000959 0.000044373 0.000025941 -0.000003809 0.000026526 0.000033191 0.000002530 -0.000042080 -0.000089331 0.000014678 -0.000010718 -0.000000670 0.000006865 0.000033899 0.000104731 -0.000039757 -0.000114260 -0.000089948 0.000007194 -0.000037121 -0.000063828 -0.000012295 -0.000025272 -0.000010731 0.000066111 -0.000031458 0.000125339 -0.000067229 0.000014897 0.000044222 0.000002291 -0.000005368 -0.000005872 -0.000006432 -0.000010875 0.000031048 -0.000015338 -0.000036492 -0.000017665 0.000025233 -0.000006750 0.000019743 0.000005372 0.000017620 0.000035449 -0.000012729 0.000010277 -0.000026522 0.000008284 0.000013498 0.000060867 0.000027871 0.000008145 -0.000011835 -0.000005383 -0.000026087 0.000034982 -0.000002398 0.000016968 -0.000026892 -0.000002014 -0.000032842 -0.000000485 0.000006162 232.15069999999992 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000079836 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8037.inp" -scrdir="/scratch/" chk=000079836-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 000079836 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000040 0.008264 0.001728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.303186e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.5189297522 200 472 200 63 63 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 0 232.15069999999992 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.007650 0.000000 7.783089 2.322719 0.000000 2.352722 6.452729 6.515253 0.000000 4.231190 11.026037 11.356580 4.866474 0.000000 2.989951 5.053335 5.137380 1.418885 6.229034 0.000000 4.390832 4.849485 4.301223 2.425956 7.234997 1.425118 0.000000 2.909727 4.193142 4.898613 2.499691 6.839606 1.423033 2.463284 0.000000 5.343320 2.403946 2.441586 4.252986 9.028581 2.835713 2.445604 2.459443 0.000000 5.383385 3.709553 2.900613 3.720424 8.571315 2.452818 1.401664 2.840030 1.420177 0.000000 4.266252 2.786604 3.712971 3.764444 8.243039 2.442347 2.819123 1.406603 1.418372 2.449993 0.000000 2.422385 8.721308 8.956898 2.449913 2.455116 3.826579 4.839260 4.555983 6.646920 6.166782 5.947515 0.000000 1.267120 7.259999 7.653381 1.401286 3.790562 2.541505 3.774091 3.074158 5.277120 4.982510 4.476077 1.505483 0.000000 3.685529 9.351280 9.286500 2.959497 2.843855 4.340767 5.035059 5.337495 7.131630 6.417931 6.656021 1.418883 2.586174 0.000000 2.883640 9.693958 10.114612 3.695756 1.362212 4.995011 6.101747 5.511112 7.751991 7.389916 6.913128 1.421731 2.506602 2.433097 0.000000 6.738388 1.405569 1.256683 5.733563 10.503948 4.317269 3.784352 3.829937 1.482085 2.490943 2.542268 8.127684 6.746225 8.597458 9.218595 0.000000 4.831098 10.761096 10.656842 4.348020 2.447826 5.740040 6.382177 6.728331 8.531970 7.774328 8.059762 2.439588 3.854557 1.411387 2.769339 9.995571 0.000000 5.005372 11.484389 11.577819 5.095678 1.367888 6.512005 7.327923 7.333932 9.347094 8.713982 8.719968 2.780231 4.281388 2.430787 2.332122 10.828032 1.413907 0.000000 4.897364 5.827310 4.964615 2.636267 7.109519 2.189503 1.097574 3.457526 3.439388 2.166945 3.916696 4.800691 4.034222 4.717705 6.115400 4.657074 5.964819 7.019712 0.000000 2.193737 4.842903 5.860872 2.745733 6.373247 2.177026 3.448282 1.090659 3.453021 3.930578 2.181562 4.274975 2.782653 5.267144 5.019152 4.720724 6.598017 7.024910 4.354141 0.000000 3.225345 7.069208 6.816934 1.022812 4.834734 2.071593 2.525437 3.377593 4.745557 3.924296 4.513901 2.527823 2.067582 2.570470 3.856890 6.191827 3.892738 4.817146 2.284559 3.749024 0.000000 6.425083 4.052394 2.567645 4.603449 9.398898 3.452314 2.178824 3.934414 2.170476 1.094569 3.435315 7.013734 5.931944 7.116097 8.275134 2.670490 8.420460 9.439309 2.511413 5.025011 4.626089 0.000000 4.710278 2.420506 4.015191 4.662322 8.859728 3.436086 3.912444 2.169892 2.170706 3.436313 1.093401 6.665983 5.164817 7.488244 7.506727 2.759426 8.877511 9.444172 5.010016 2.517674 5.491102 4.329816 0.000000 4.040589 8.887330 8.633053 2.736830 3.939705 3.960623 4.421214 5.095943 6.609928 5.779498 6.306618 2.198798 2.854573 1.096836 3.442343 8.036485 2.172921 3.425892 3.994827 5.221407 2.154712 6.388246 7.211897 0.000000 2.585836 9.484569 10.125839 3.997182 2.098490 5.122161 6.352737 5.378371 7.722368 7.541412 6.745770 2.178818 2.687255 3.427951 1.094863 9.149015 3.863968 3.313871 6.529202 4.726288 4.378261 8.493108 7.209080 4.356605 0.000000 5.805885 11.381643 11.101660 5.056298 3.425439 6.389346 6.852129 7.475566 9.098970 8.228580 8.752218 3.441677 4.764581 2.186987 3.862540 10.532227 1.094076 2.180071 6.299835 7.444168 4.456199 8.770540 9.620410 2.517082 4.956809 0.000000 6.062539 12.578140 12.638928 6.176718 2.092121 7.594773 8.370450 8.429534 10.428933 9.763443 9.815252 3.875308 5.374835 3.433888 3.305840 11.908786 2.188949 1.095658 8.006702 8.110023 5.849119 10.457435 10.537842 4.345534 4.183187 2.527335 0.000000 8.001501 0.994407 2.380337 7.406066 12.013371 5.996984 5.680011 5.183228 3.255433 4.442251 3.776765 9.700212 8.245590 10.300433 10.683450 1.963296 11.709960 12.457278 6.601531 5.833894 7.983700 4.591391 3.385007 9.803054 10.474013 12.305194 13.549804 0.000000 C13H10N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:17,14,10,11,7,8,18,15,9,12,6,13,16,5,4,1,2,3/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,18.1/rA:28O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;;s7s9;s8s9;;s1s4s12;s12;s5s12;s2s3s9;s14;s5s17;s7;s8;s4;s10;s11;s14;s15;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7094640 0.1424395 0.1326143 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= 8256 NPrTT= 43186 LenC2= 6907 LenP2D= 22833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.86D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 187 189 190 190 190 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -835.216523181387 -835.014479686688 0.202043494699 -835.404906378137 -0.390426691449 -835.453162730131 -0.048256351995 -835.526617794905 -0.073455064774 -835.533452159492 -0.006834364587 -835.534143347289 -0.000691187797 -835.534270991263 -0.000127643974 -835.534299035117 -0.000028043854 -835.534301659392 -0.000002624275 -835.534359898617 -0.000058239225 -835.534360011196 -0.000000112578 -835.534360029533 -0.000000018338 -835.534360096328 -0.000000066795 -835.534360114571 -0.000000018243 -835.534360115173 -0.000000000602 -835.534360115168 0.000000000004 -835.534360115189 -0.000000000020 -835.534360115 18 8.316232369629e+02 -4.222690332477e+03 1.419013805647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083779. 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= 20100 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= 9.92D-15 1.15D-09 XBig12= 7.87D+02 1.80D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.74D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 9.67D-01 1.26D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.07D-03 3.02D-03. 75 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.10D-07 6.02D-05. 15 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 1.25D-11 3.04D-07. 3 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.29D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 9.64D-15 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.966 0.664 157.756 -2.469 1.767 69.619 534.957 -21.245 382.168 -7.722 1.791 111.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.400S 2017-06-12T04:38:30.000+02:00 -18.81104 -18.76526 -18.76291 -14.07024 -14.02130 -10.03888 -10.03429 -9.98176 -9.96106 -9.95845 -9.95647 -9.95410 -9.94394 -9.93486 -9.93228 -9.92993 -9.92632 -9.91946 -1.01562 -0.97729 -0.93457 -0.89081 -0.88735 -0.79852 -0.76619 -0.72825 -0.71099 -0.69945 -0.64084 -0.60523 -0.59461 -0.58772 -0.56557 -0.53145 -0.52027 -0.49501 -0.48168 -0.46770 -0.45435 -0.42507 -0.41946 -0.41410 -0.40899 -0.40153 -0.39971 -0.39568 -0.38715 -0.38057 -0.37526 -0.36491 -0.34938 -0.34455 -0.34045 -0.32002 -0.29465 -0.28484 -0.27552 -0.26388 -0.24823 -0.23642 -0.23218 -0.22122 -0.21767 -0.11073 -0.08816 -0.08023 -0.05701 -0.02812 0.00810 0.02929 0.03834 0.06346 0.07884 0.08514 0.09884 0.11104 0.12201 0.13194 0.13346 0.13756 0.14655 0.15061 0.15936 0.17153 0.17256 0.18477 0.19787 0.20021 0.20949 0.21912 0.23192 0.24082 0.24805 0.25316 0.26347 0.27091 0.27358 0.28365 0.29150 0.29483 0.30687 0.31368 0.31553 0.32016 0.32825 0.33329 0.33645 0.34910 0.35647 0.36145 0.36606 0.37277 0.37604 0.38269 0.38399 0.39189 0.40421 0.40798 0.41380 0.41816 0.42166 0.42203 0.43277 0.45500 0.46606 0.47428 0.48289 0.49211 0.51745 0.52867 0.54419 0.55882 0.57792 0.59075 0.60243 0.60671 0.60964 0.61753 0.62863 0.64033 0.65293 0.65455 0.66988 0.69120 0.69812 0.72688 0.77037 0.78882 0.79398 0.80708 0.83141 0.83474 0.85490 0.87280 0.89030 0.89641 0.90217 0.91956 0.92036 0.94591 0.95632 0.96376 0.97093 1.00199 1.04225 1.07450 1.08658 1.12501 1.13528 1.17245 1.18163 1.19510 1.26253 1.30263 1.32761 1.34925 1.39952 1.45602 1.46693 1.57625 1.69601 1.71921 22.23953 22.30954 22.45369 22.46662 22.54083 22.55594 22.55807 22.56974 22.62797 22.63386 22.69397 22.70966 22.76086 31.47724 31.49666 41.45852 41.53722 41.54246 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 N N C C C C C C C C C C C C C H H H H H H H H H H -0.242579 -0.440796 -0.255410 -0.468833 0.004486 0.511729 -0.444511 -0.330796 0.264663 -0.336007 -0.324700 0.228072 0.139103 -0.282305 -0.420720 0.106652 -0.185795 -0.319094 0.224788 0.312996 0.314749 0.272930 0.276203 0.235849 0.285686 0.238171 0.250404 0.385066 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 O O O N N C C C C C C C C C C C C C -0.242579 -0.055730 -0.255410 -0.154085 0.004486 0.511729 -0.219723 -0.017800 0.264663 -0.063077 -0.048496 0.228072 0.139103 -0.046456 -0.135034 0.106652 0.052376 -0.068690 0.00000 5.98331121e-01 1.53248905e+00 2.22760193e-01 3.17966390e+02 6.64400273e-01 1.57755791e+02 -2.46910916e+00 1.76673209e+00 6.96192646e+01 -5.5971 -2.8079 0.0003 0.0003 0.0012 5.8921 29.2256 35.1938 58.6134 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 29.1666 35.1443 58.6082 72.0331 83.3509 121.2272 142.5257 192.1078 202.4275 255.8968 307.4107 331.9991 376.0010 393.6733 408.0925 413.9686 474.8435 500.5915 510.0233 579.1757 589.1404 610.3752 629.1971 650.4095 680.8987 687.8092 703.9777 721.5473 731.8196 763.7473 813.6323 830.4514 844.2516 864.8241 885.8076 931.6613 956.5189 982.8064 986.6141 997.5399 999.8553 1012.3322 1020.9870 1025.8496 1085.4236 1123.2904 1128.0295 1151.7250 1195.7208 1202.8115 1247.1223 1263.1751 1304.7419 1310.2979 1324.9055 1330.1615 1371.9471 1405.9126 1424.0764 1452.1897 1494.5736 1506.4336 1546.0319 1578.9207 1586.1969 1608.4058 1624.5192 1640.1740 3117.6816 3124.3869 3140.4784 3155.6912 3164.3960 3171.0183 3174.0387 3201.4507 3525.3020 3534.2775 6.7248 5.2201 7.9294 7.3325 5.6703 5.4813 6.3908 5.3165 8.4011 5.7994 4.7522 7.5909 3.1806 7.5655 4.3629 3.1763 6.0963 5.2011 2.8860 5.2945 1.2275 7.5033 7.0834 1.2537 5.4449 3.6328 6.4803 1.7659 5.5562 4.4582 2.4779 3.4172 1.4059 6.7476 1.5061 1.3662 1.5060 1.3657 1.4599 3.9135 3.9792 1.3345 3.7177 3.2397 2.6207 1.4233 1.6014 1.6219 1.1859 1.2921 2.9834 2.0235 3.2641 2.0797 2.8770 1.2752 4.4769 2.2506 4.4019 2.0726 2.1939 2.9932 5.2882 5.7749 6.2454 4.4404 6.6051 8.4433 1.0899 1.0896 1.0902 1.0926 1.0949 1.0996 1.0909 1.0957 1.0760 1.0642 0.0034 0.0038 0.0160 0.0224 0.0232 0.0475 0.0765 0.1156 0.2028 0.2237 0.2646 0.4930 0.2649 0.6908 0.4281 0.3207 0.8099 0.7679 0.4423 1.0464 0.2510 1.6470 1.6522 0.3125 1.4873 1.0126 1.8922 0.5417 1.7532 1.5322 0.9665 1.3885 0.5904 2.9734 0.6963 0.6987 0.8118 0.7772 0.8373 2.2944 2.3438 0.8058 2.2833 2.0087 1.8191 1.0581 1.2006 1.2676 0.9990 1.1014 2.7339 1.9023 3.2739 2.1037 2.9756 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