Gaussian 09 GINC-KIMIK2109 CBGUSER 000148625 EM64L-G09RevD.01 22-Jul-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 172.0972 0 1 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6638.inp" -scrdir="/scratch/" chk=000148625.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148625 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 (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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 11 13 5 29 11 13 27 13 28 7 9 10 11 8 14 15 12 16 17 18 19 20 21 22 23 24 25 26 1.231 1.2301 1.4017 0.9723 1.3967 1.4023 1.015 1.3812 1.013 1.557 1.542 1.5384 1.5482 1.535 1.0989 1.0972 1.522 1.095 1.0951 1.0963 1.0952 1.0961 1.0963 1.0954 1.095 1.0948 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 11 13 3 3 13 7 7 7 9 9 10 6 6 6 8 8 14 7 7 7 12 12 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 4 8 8 8 24 24 25 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 29 13 27 27 13 28 28 9 10 11 10 11 11 8 14 15 14 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 6 6 24 25 26 25 26 26 4 5 5 100.1611 125.4368 118.8426 115.7199 115.7389 117.3062 125.7306 107.6674 110.4582 110.351 109.2199 108.025 111.0192 115.2702 108.673 110.3599 108.3423 108.3283 105.3948 111.2212 110.3025 110.515 108.6081 108.6928 107.3939 110.8139 112.6252 110.9474 107.2182 107.7362 107.2722 110.8125 111.332 111.7984 107.7537 106.8253 108.114 123.5892 122.3441 114.0318 111.0021 111.0015 110.2346 108.3477 108.0567 108.0926 124.6347 124.2718 111.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 13 13 27 27 11 11 27 27 3 3 28 28 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 17 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 28 1 6 1 6 2 5 2 5 2 4 2 4 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 4 12 16 17 12 16 17 12 16 17 24 25 26 24 25 26 24 25 26 -95.8881 96.0159 0.0014 -177.8946 -179.6907 2.4133 -0.0035 -179.3347 179.6972 0.366 0.0048 179.3389 166.9556 -13.7103 176.2752 -61.9309 53.1759 -64.5438 57.2501 172.3569 58.5964 -179.6097 -64.5029 -174.6548 -54.5544 65.7091 65.3769 -174.5228 -54.2593 -55.4805 64.6199 -175.1166 -174.1817 -54.2709 66.7712 -55.946 63.9647 -174.9932 63.0675 -177.0218 -55.9797 -122.5352 55.3903 120.0065 -62.068 0.2776 178.2031 -177.9084 61.5187 -57.0856 60.1198 -60.4532 -179.0575 -53.737 -174.3099 67.0858 60.6605 -59.9071 -179.6455 -177.7731 61.6592 -58.0792 -61.2274 178.205 58.4666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5690 LenP2D= 19181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.69D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00220 0.00252 0.00261 0.00306 0.00472 0.00484 0.00679 0.01180 0.01453 0.01723 0.02683 0.03395 0.03572 0.04212 0.04705 0.04775 0.04862 0.05122 0.05314 0.05422 0.05535 0.05558 0.05571 0.05578 0.05819 0.05998 0.08326 0.08962 0.12159 0.12698 0.13281 0.15370 0.15550 0.15875 0.15976 0.16000 0.16006 0.16018 0.16027 0.16054 0.16100 0.16295 0.17615 0.20890 0.21582 0.21978 0.22411 0.23590 0.24870 0.25349 0.26341 0.27294 0.27836 0.28753 0.29158 0.29497 0.30366 0.31318 0.33867 0.34011 0.34084 0.34133 0.34139 0.34211 0.34237 0.34258 0.34269 0.34281 0.34294 0.34376 0.34751 0.40396 0.44943 0.45244 0.45881 0.46443 0.47338 0.52350 0.89779 0.90043 RFO step: Lambda=-8.29534436D-08. 1 2 0.00093946 0.00000095 0.00000128 0.00000102 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 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 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 2.36846 2.39015 2.73413 1.91131 2.68398 2.68500 1.93315 2.63327 1.93129 2.95969 2.94692 2.92449 2.93932 2.92129 2.09584 2.10411 2.91790 2.09034 2.09508 2.08720 2.09030 2.08906 2.08410 2.08924 2.08306 2.09186 2.09071 2.08809 1.77588 2.18968 2.05268 2.03898 2.02282 1.93173 2.17881 1.90492 1.93203 1.94183 1.90504 1.89067 1.88857 2.02021 1.87066 1.92324 1.90543 1.90242 1.83233 1.95857 1.91209 1.91608 1.90772 1.91365 1.85272 1.93657 1.96224 1.91160 1.88392 1.88582 1.88129 1.93048 1.91589 1.95138 1.89841 1.86535 1.90091 2.12710 2.16649 1.98957 1.94336 1.93816 1.94244 1.87660 1.88028 1.88002 2.21872 2.09728 1.96415 -0.00074 -2.61080 -0.18903 2.94456 3.02017 -0.12943 -0.58355 2.64250 2.49091 -0.56622 0.05634 3.12005 2.58197 -0.63750 3.06502 -1.08784 0.89675 -1.12103 1.00930 2.99389 0.97959 3.10993 -1.18867 -3.10328 -0.99156 1.09946 1.06624 -3.10522 -1.01419 -0.98646 1.12527 -3.06689 -3.06951 -0.97453 1.13707 -0.97245 1.12253 -3.04905 1.08158 -3.10663 -0.99503 -2.22405 0.92576 1.96525 -1.16812 -0.09796 3.05185 -3.11053 1.05028 -0.97779 1.06094 -1.06143 -3.08951 -0.93149 -3.05387 1.20124 1.05486 -1.03579 -3.13014 -3.10345 1.08909 -1.00526 -1.07926 3.11329 1.01894 -0.00003 0.00001 -0.00003 -0.00015 0.00003 -0.00008 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00005 -0.00034 0.00003 -0.00020 -0.00001 0.00024 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 0.00006 -0.00003 0.00002 -0.00002 -0.00009 -0.00020 -0.00003 -0.00009 0.00015 -0.00001 -0.00002 0.00000 0.00006 0.00003 0.00005 -0.00009 0.00006 -0.00013 0.00001 -0.00006 0.00006 0.00001 0.00000 -0.00003 0.00006 -0.00001 0.00008 -0.00004 -0.00007 -0.00003 -0.00004 -0.00004 0.00000 0.00002 0.00005 0.00001 0.00008 -0.00015 0.00007 0.00004 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00003 -0.00008 0.00006 -0.00017 0.00036 -0.00018 0.00004 -0.00102 -0.00080 0.00067 0.00060 0.00150 0.00143 0.00029 0.00037 -0.00027 -0.00019 0.00022 0.00017 0.00005 0.00013 0.00008 -0.00004 0.00016 0.00011 0.00000 0.00016 0.00015 0.00016 0.00030 0.00029 0.00030 0.00032 0.00030 0.00032 0.00025 0.00023 0.00022 0.00015 0.00013 0.00012 0.00013 0.00010 0.00009 -0.00050 -0.00072 -0.00054 -0.00076 -0.00052 -0.00074 -0.00005 -0.00003 0.00000 -0.00007 -0.00005 -0.00001 0.00010 0.00013 0.00016 0.00004 0.00003 0.00005 -0.00002 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00007 -0.00011 0.00001 0.00005 0.00002 -0.00001 -0.00003 0.00006 -0.00007 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00031 0.00005 -0.00007 0.00005 -0.00015 -0.00024 -0.00007 -0.00005 0.00011 0.00012 0.00008 -0.00033 0.00006 0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00010 0.00003 0.00000 0.00003 -0.00002 -0.00003 -0.00001 -0.00003 -0.00010 0.00001 0.00001 0.00001 0.00012 0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00002 0.00005 0.00003 -0.00009 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00020 0.00055 0.00002 -0.00027 -0.00054 -0.00084 0.00031 0.00068 0.00087 0.00124 0.00004 -0.00030 -0.00089 -0.00123 0.00004 0.00008 -0.00003 0.00018 0.00021 0.00010 0.00041 0.00044 0.00033 -0.00016 -0.00024 -0.00015 -0.00031 -0.00039 -0.00030 -0.00024 -0.00032 -0.00024 0.00032 0.00031 0.00031 0.00037 0.00037 0.00037 0.00006 0.00006 0.00005 -0.00128 -0.00098 -0.00108 -0.00078 -0.00103 -0.00073 0.00019 0.00019 0.00019 0.00017 0.00018 0.00017 0.00027 0.00028 0.00027 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00007 -0.00003 0.00004 -0.00041 0.00010 -0.00031 0.00000 0.00029 0.00004 -0.00002 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00042 0.00011 -0.00010 0.00007 -0.00017 -0.00032 -0.00026 -0.00008 0.00001 0.00027 0.00007 -0.00034 0.00006 0.00010 0.00002 0.00008 -0.00008 0.00008 -0.00023 0.00005 -0.00006 0.00009 -0.00002 -0.00003 -0.00004 0.00003 -0.00011 0.00009 -0.00003 -0.00006 0.00009 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00013 -0.00012 -0.00001 0.00004 0.00001 0.00004 -0.00003 -0.00002 -0.00004 0.00006 -0.00011 0.00003 -0.00037 0.00091 -0.00015 -0.00023 -0.00156 -0.00164 0.00098 0.00127 0.00237 0.00267 0.00034 0.00007 -0.00116 -0.00142 0.00026 0.00024 0.00002 0.00031 0.00029 0.00006 0.00057 0.00055 0.00033 0.00000 -0.00009 0.00001 -0.00001 -0.00010 -0.00001 0.00008 -0.00002 0.00008 0.00057 0.00054 0.00053 0.00052 0.00050 0.00049 0.00018 0.00016 0.00015 -0.00178 -0.00170 -0.00162 -0.00155 -0.00155 -0.00147 0.00013 0.00016 0.00019 0.00010 0.00013 0.00016 0.00037 0.00040 0.00043 0.00001 0.00001 0.00003 -0.00005 -0.00005 -0.00003 -0.00012 -0.00012 -0.00010 2.36839 2.39011 2.73418 1.91091 2.68408 2.68468 1.93315 2.63356 1.93133 2.95967 2.94688 2.92453 2.93928 2.92131 2.09584 2.10415 2.91790 2.09033 2.09510 2.08721 2.09027 2.08906 2.08409 2.08922 2.08306 2.09186 2.09071 2.08809 1.77631 2.18978 2.05257 2.03906 2.02265 1.93141 2.17854 1.90484 1.93204 1.94210 1.90511 1.89032 1.88863 2.02031 1.87068 1.92332 1.90535 1.90250 1.83210 1.95861 1.91203 1.91617 1.90770 1.91362 1.85268 1.93659 1.96213 1.91169 1.88390 1.88576 1.88138 1.93048 1.91586 1.95141 1.89841 1.86536 1.90090 2.12723 2.16637 1.98955 1.94340 1.93817 1.94248 1.87658 1.88026 1.87998 2.21877 2.09717 1.96418 -0.00111 -2.60988 -0.18918 2.94432 3.01861 -0.13107 -0.58257 2.64377 2.49328 -0.56356 0.05667 3.12012 2.58081 -0.63892 3.06528 -1.08759 0.89677 -1.12072 1.00959 2.99395 0.98016 3.11048 -1.18835 -3.10328 -0.99165 1.09947 1.06623 -3.10532 -1.01420 -0.98638 1.12525 -3.06681 -3.06894 -0.97399 1.13760 -0.97192 1.12303 -3.04857 1.08176 -3.10647 -0.99488 -2.22582 0.92406 1.96363 -1.16967 -0.09951 3.05038 -3.11039 1.05045 -0.97760 1.06104 -1.06131 -3.08936 -0.93112 -3.05346 1.20167 1.05486 -1.03578 -3.13011 -3.10350 1.08904 -1.00529 -1.07938 3.11316 1.01883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000017 0.004954 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461400e-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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 11 13 5 29 11 13 27 13 28 7 9 10 11 8 14 15 12 16 17 18 19 20 21 22 23 24 25 26 1.2533 1.2648 1.4468 1.0114 1.4203 1.4208 1.023 1.3935 1.022 1.5662 1.5594 1.5476 1.5554 1.5459 1.1091 1.1134 1.5441 1.1062 1.1087 1.1045 1.1061 1.1055 1.1029 1.1056 1.1023 1.107 1.1064 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 11 11 13 3 3 13 7 7 7 9 9 10 6 6 6 8 8 14 7 7 7 12 12 16 6 6 6 18 18 19 6 6 6 21 21 22 1 1 4 8 8 8 24 24 25 2 2 4 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 29 13 27 27 13 28 28 9 10 11 10 11 11 8 14 15 14 15 15 12 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 4 6 6 24 25 26 25 26 26 4 5 5 101.7507 125.4593 117.6097 116.8251 115.8989 110.6801 124.8365 109.1436 110.6972 111.2587 109.1509 108.3273 108.2072 115.7498 107.1808 110.1936 109.1731 109.0006 104.9848 112.2176 109.5547 109.7831 109.3042 109.6439 106.1531 110.9571 112.4281 109.5267 107.9408 108.0496 107.7901 110.6085 109.7724 111.8058 108.7711 106.8768 108.9139 121.8738 124.1308 113.9937 111.3463 111.0485 111.2936 107.5215 107.7322 107.7173 127.1231 120.1655 112.5372 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 13 13 27 27 11 11 27 27 3 3 28 28 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 9 9 10 10 6 6 6 14 14 14 15 15 15 7 7 7 16 16 16 17 17 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 5 5 11 11 11 11 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 28 1 6 1 6 2 5 2 5 2 4 2 4 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 4 1 4 1 4 12 16 17 12 16 17 12 16 17 24 25 26 24 25 26 24 25 -0.0425 -149.5875 -10.8307 168.7106 173.043 -7.4158 -33.435 151.4041 142.7185 -32.4423 3.2278 178.7658 147.936 -36.5261 175.6124 -62.3285 51.38 -64.2305 57.8285 171.537 56.1265 178.1856 -68.1059 -177.8051 -56.8123 62.9946 61.0913 -177.9159 -58.109 -56.5198 64.473 -175.7201 -175.8698 -55.8363 65.1494 -55.7171 64.3163 -174.698 61.9697 -177.9969 -57.0112 -127.4285 53.0421 112.6008 -66.9286 -5.6126 174.858 -178.22 60.1768 -56.0234 60.7875 -60.8157 -177.016 -53.3704 -174.9736 68.8262 60.4388 -59.3462 -179.3436 -177.8148 62.4002 -57.5972 -61.8369 178.3781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.0972 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780368 0.000000 5.200844 2.693830 0.000000 2.317061 2.332476 3.582172 0.000000 4.234885 2.309613 1.401650 2.295206 0.000000 2.439568 4.432025 6.051160 2.471609 4.728802 0.000000 3.521149 5.044053 6.242228 2.951300 4.893982 1.556970 0.000000 3.701216 5.132374 6.471640 3.526126 5.269840 2.611682 1.535006 0.000000 3.458426 5.045192 6.276622 2.958810 4.932254 1.542042 2.501872 3.916624 0.000000 2.786861 5.370256 7.352199 3.804472 6.099440 1.538435 2.542709 3.137962 2.511293 0.000000 1.231033 2.913984 4.828313 1.396727 3.637003 1.548157 2.549020 3.082219 2.500423 2.544041 0.000000 5.157870 6.191754 7.073127 4.598103 5.934583 3.943844 2.522740 1.522041 5.016910 4.525390 4.461018 0.000000 2.893211 1.230118 2.356626 1.402307 1.381173 3.821078 4.257771 4.557058 4.276083 5.027448 2.487684 5.510156 0.000000 4.418798 6.113948 7.245154 3.961751 5.874368 2.174223 1.098877 2.150677 2.729888 2.742866 3.493070 2.745883 5.304860 0.000000 3.968068 4.889304 5.615648 2.686187 4.253758 2.194710 1.097217 2.149274 2.682811 3.493939 2.831197 2.694314 3.909119 1.746875 0.000000 3.823875 5.686316 7.327612 4.246113 6.151855 2.883094 2.172920 1.094969 4.285025 2.828784 3.477047 2.139896 5.280977 2.489392 3.061959 0.000000 3.186175 4.255243 5.676706 3.027903 4.587807 2.852915 2.175712 1.095108 4.229752 3.509354 2.726485 2.141090 3.808159 3.067189 2.535710 1.764976 0.000000 3.392662 4.991154 6.380652 3.252047 5.136801 2.186564 3.472443 4.766618 1.096264 2.804261 2.705315 5.986402 4.389203 3.759405 3.687190 5.036891 4.942000 0.000000 3.926543 4.900586 5.662068 2.713499 4.308856 2.208311 2.723390 4.170066 1.095164 3.486496 2.806916 5.070541 3.941590 3.041724 2.440385 4.773272 4.400814 1.764074 0.000000 4.369040 6.123565 7.294530 3.989022 5.929507 2.188090 2.791082 4.249404 1.096057 2.715912 3.469920 5.196454 5.336323 2.565027 3.071034 4.498347 4.796202 1.770653 1.764519 0.000000 2.788898 5.440946 7.565329 4.129932 6.379519 2.183381 3.502007 4.162432 2.726043 1.096291 2.821981 5.590729 5.237963 3.728040 4.339200 3.856600 4.387237 2.570832 3.770424 2.986939 0.000000 3.873936 6.390469 8.222186 4.641613 6.914071 2.189233 2.754387 3.435302 2.798725 1.095399 3.505106 4.598562 5.945619 2.498848 3.737417 3.025102 4.081056 3.228589 3.783272 2.554239 1.770342 0.000000 2.700840 5.343538 7.497417 4.088314 6.325022 2.194755 2.861501 2.880914 3.481255 1.095008 2.780252 4.296382 5.166642 3.182898 3.882057 2.298164 3.130027 3.783825 4.359552 3.759010 1.759501 1.773357 0.000000 5.435815 6.012263 6.479576 4.404105 5.380078 4.238597 2.785672 2.170135 5.119366 5.123203 4.602670 1.094756 5.201470 3.123139 2.502098 3.060357 2.496387 6.111442 4.936057 5.377516 6.143247 5.266367 5.029496 0.000000 5.833799 7.102565 7.972152 5.318186 6.768489 4.255765 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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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85915 0.97849 0.84346 1.32190 1.02619 1.04141 0.40927 0.31835 0.22523 1.13251 0.85917 0.97999 0.83413 1.26297 1.08841 1.03980 0.38782 0.35455 0.24633 1.13251 0.85918 0.96994 0.92841 0.86731 1.23212 1.29224 0.19051 0.40792 0.45085 1.15911 0.83110 0.82742 0.71206 0.99064 1.11933 1.03584 0.14889 0.39186 0.21556 1.15914 0.83119 0.82902 0.69259 0.84396 1.16628 1.07676 0.12966 0.37555 0.29425 1.17434 0.81391 0.72441 0.51998 0.85190 0.86864 0.86601 0.05324 -0.00423 -0.03257 1.17431 0.81413 0.72555 0.62610 0.91475 0.85863 0.88508 0.21097 0.04372 0.13237 1.17423 0.81424 0.72389 0.60729 0.93148 0.86748 0.88376 0.20056 0.05265 0.12722 1.17424 0.81422 0.72532 0.69950 0.92765 0.91863 0.87144 0.23793 0.21447 0.14436 1.17421 0.81427 0.72442 0.70963 0.88376 0.91884 0.92213 0.17392 0.22379 0.19985 1.17453 0.81395 0.78891 0.26718 0.89045 0.75931 0.83922 0.08458 0.13254 0.05462 1.17422 0.81433 0.72582 0.67660 0.91968 0.88137 0.92244 0.21444 0.13885 0.22784 1.17439 0.81438 0.79534 0.07461 0.85253 0.82218 0.85859 0.12025 0.10643 0.06671 0.51656 0.27066 0.52255 0.31416 0.51926 0.25785 0.51902 0.25603 0.51340 0.24590 0.51878 0.29342 0.51317 0.25627 0.51220 0.25575 0.51452 0.28057 0.51281 0.24227 0.51595 0.28082 0.51539 0.27405 0.51505 0.25714 0.50197 0.21549 0.49637 0.19660 0.49576 0.13451 -1.9914 2.0242 7.0832 7.6312 -75.8523 -81.7850 -80.7784 -0.5033 13.9923 -3.4599 3.6196 -2.3131 -1.3065 -0.5033 13.9923 -3.4599 43.2436 -13.8648 0.8816 6.2214 -22.5265 42.4263 14.3795 9.9294 3.0974 2.3769 -2336.1680 -1009.3954 -480.6154 -80.9655 156.2811 23.9055 2.1681 20.9229 11.0306 -624.1987 -476.4421 -249.1192 -3.2414 7.0764 18.6585 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 0 172.0972 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.026477 0.000000 5.165596 2.669956 0.000000 2.338392 2.405770 3.665573 0.000000 4.158972 2.304948 1.446842 2.340568 0.000000 2.485519 4.518710 6.159305 2.496648 4.806274 0.000000 3.610642 5.325673 6.356491 2.971756 4.918478 1.566203 0.000000 3.821304 5.680710 6.447546 3.501424 5.080653 2.635610 1.545879 0.000000 3.464853 4.821980 6.520686 3.041625 5.227570 1.559444 2.546914 3.969585 0.000000 2.778742 5.483771 7.387385 3.806671 6.101815 1.547572 2.561496 3.168074 2.531854 0.000000 1.253333 3.075238 4.886022 1.420302 3.651262 1.555422 2.576605 3.104826 2.525200 2.513672 0.000000 5.308625 6.821210 7.091614 4.612548 5.764155 3.995165 2.564972 1.544084 5.104857 4.579514 4.520929 0.000000 2.915410 1.264812 2.407557 1.420839 1.393468 3.855075 4.362885 4.691587 4.274346 5.035811 2.525360 5.704411 0.000000 4.487042 6.339631 7.406895 3.999628 5.962885 2.170074 1.109070 2.178517 2.761925 2.746333 3.512120 2.810513 5.409123 0.000000 4.086205 5.141405 5.815504 2.744131 4.372498 2.212851 1.113447 2.179521 2.720631 3.523944 2.895930 2.750857 4.050851 1.763064 0.000000 3.899379 6.222031 7.250320 4.200470 5.924472 2.890674 2.181290 1.106160 4.324263 2.837293 3.460964 2.176479 5.378082 2.513772 3.094082 0.000000 3.300336 4.902718 5.563529 2.956512 4.272280 2.863825 2.186104 1.108671 4.264306 3.522374 2.729236 2.182733 3.931793 3.096987 2.572600 1.770622 0.000000 3.372267 4.643736 6.673017 3.379344 5.513133 2.209952 3.520591 4.820433 1.104500 2.793844 2.744965 6.076827 4.387309 3.781318 3.747968 5.061110 4.982913 0.000000 3.930947 4.584108 5.953853 2.796748 4.680566 2.229718 2.793538 4.240836 1.106141 3.516554 2.833382 5.187156 3.921435 3.118094 2.502415 4.833676 4.444082 1.787775 0.000000 4.385225 5.926788 7.549108 4.060827 6.223094 2.192348 2.800155 4.274565 1.105482 2.747833 3.490102 5.247868 5.342894 2.555475 3.060002 4.522146 4.811210 1.788475 1.786857 0.000000 2.710362 5.387834 7.584469 4.125157 6.404346 2.193800 3.525022 4.191248 2.740819 1.102857 2.771299 5.646423 5.187829 3.741031 4.370824 3.863224 4.390264 2.545159 3.783446 3.039073 0.000000 3.877567 6.487166 8.295244 4.653249 6.955790 2.185146 2.764637 3.470938 2.800772 1.105578 3.483468 4.656455 5.965380 2.486131 3.750592 3.054097 4.106471 3.192697 3.807729 2.559268 1.795356 0.000000 2.720677 5.641751 7.445976 4.064058 6.202476 2.208486 2.869965 2.896445 3.509144 1.102306 2.748144 4.329036 5.193859 3.179794 3.909899 2.285825 3.133286 3.788531 4.394334 3.791386 1.771225 1.796510 0.000000 5.613587 6.636414 6.562277 4.448983 5.265706 4.304473 2.839715 2.203161 5.219729 5.191824 4.694299 1.106966 5.432638 3.195888 2.568180 3.106868 2.553073 6.226224 5.064185 5.433720 6.213964 5.331439 5.079438 0.000000 5.979767 7.662688 8.048725 5.355376 6.681639 4.311384 2.826301 2.198938 5.256391 4.739414 5.148444 1.106357 6.556950 2.618841 3.085518 2.545585 3.109184 6.276378 5.399712 5.164153 5.839273 4.552784 4.592976 1.785169 0.000000 5.777197 7.312237 7.441362 5.281848 6.214563 4.826118 3.529148 2.200985 6.067353 5.245534 5.167409 1.104970 6.232868 3.817882 3.779719 2.517691 2.529110 6.983608 6.192925 6.254556 6.291394 5.374893 4.785354 1.786452 1.785789 0.000000 3.225561 3.211834 3.934416 1.022979 2.519235 2.582917 2.623187 3.344353 2.909541 4.077880 2.100110 4.209685 2.092151 3.575660 2.046225 4.219326 3.003215 3.503188 2.394316 3.798695 4.554306 4.736751 4.440772 3.872652 4.875639 5.000337 0.000000 4.510783 3.206416 2.045044 2.648845 1.021996 4.902670 4.698879 4.650696 5.486293 6.204660 3.908962 5.109684 2.147847 5.731301 4.103596 5.561855 3.834842 5.945052 4.946791 6.396537 6.667095 6.991027 6.214846 4.527378 6.067979 5.481427 2.603169 0.000000 4.825200 2.036867 1.011424 3.684095 1.926751 6.128875 6.566559 6.718742 6.454836 7.246981 4.740848 7.546181 2.276742 7.625171 6.144046 7.421282 5.819751 6.443793 5.983797 7.530238 7.301552 8.215282 7.315246 7.130738 8.492995 7.912157 4.165307 2.753718 0.000000 1.0327429 0.4440995 0.3612183 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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6105 NPrTT= 30702 LenC2= 5677 LenP2D= 19092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.99D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.306806429106 -647.512535480312 0.794270948794 -648.340554441294 -0.828018960982 -648.741845250458 -0.401290809163 -648.748500956804 -0.006655706346 -648.761271781200 -0.012770824397 -648.762117820046 -0.000846038845 -648.762299150102 -0.000181330056 -648.762328016133 -0.000028866032 -648.762329194712 -0.000001178578 -648.762350931052 -0.000021736340 -648.762351146703 -0.000000215651 -648.762351140614 0.000000006089 -648.762351184283 -0.000000043668 -648.762351187149 -0.000000002867 -648.762351187430 -0.000000000281 -648.762351187452 -0.000000000022 -648.762351187489 -0.000000000037 -648.762351187 18 6.464695912172e+02 -3.232166481133e+03 1.079162567717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83481115e-01 7.96384023e-01 2.78674771e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005261138 -0.017057796 -0.027499293 0.015522130 -0.012211316 -0.022646210 0.008040768 0.019836903 -0.000515565 -0.000038871 0.004780083 0.009797212 -0.009217418 -0.000263943 0.006782321 -0.004470236 0.005479682 0.010841567 -0.001228742 -0.001456345 -0.008892186 -0.000080412 -0.001462895 0.003417379 0.000394244 -0.006178693 0.001815649 0.005326064 -0.001895389 -0.004589840 -0.021656886 0.009308982 0.010578447 -0.000866967 0.003547386 -0.002437808 -0.010223012 0.000382303 -0.002345886 -0.005579970 -0.002187197 0.003710027 0.006132564 0.003806413 0.006124953 -0.003344779 -0.004548413 -0.004780057 0.006499455 -0.002545751 -0.004639800 0.001440451 -0.006222595 -0.000010079 0.004251363 0.004171192 0.005166678 -0.005557079 0.000314330 0.002023434 0.001954859 -0.004765277 -0.000937457 -0.004495539 0.002453338 0.005135537 0.000696477 0.001444982 -0.004685868 0.004430705 0.004351811 0.004638183 -0.006382323 0.001628900 0.004014905 -0.001047782 0.005693185 -0.004492205 -0.007651996 0.000484128 0.005381723 -0.000603401 0.008294909 0.004876097 0.022495193 -0.015182917 0.004168143 0.027499293 0.007919535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.780647113242 -648.780668286167 -0.000021172926 -648.780667993898 0.000000292270 -648.780668526703 -0.000000532805 -648.780668539191 -0.000000012488 -648.780668553497 -0.000000014306 -648.780668554098 -0.000000000601 -648.780668554120 -0.000000000021 -648.780668554116 0.000000000003 -648.780668554 9 6.457108185288e+02 -3.210011685781e+03 1.068338273783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431106. IVT= 99608 IEndB= 99608 NGot= 2818572288 MDV= 2731306475 LenX= 2731306475 LenY= 2731279790 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.815258 -18.763849 -18.754132 -14.088976 -14.058214 -10.054194 -10.019863 -9.939388 -9.916806 -9.906473 -9.903765 -9.896244 -9.888122 -1.025124 -0.974150 -0.954729 -0.873774 -0.795865 -0.761225 -0.706704 -0.633090 -0.628869 -0.620550 -0.573589 -0.546512 -0.540757 -0.517000 -0.491509 -0.444683 -0.427273 -0.413325 -0.406567 -0.397404 -0.382520 -0.377723 -0.364456 -0.362826 -0.353121 -0.348761 -0.338996 -0.331505 -0.325878 -0.318735 -0.311621 -0.302770 -0.294231 -0.287994 -0.257742 -0.248173 -0.214340 -0.205792 -0.067661 -0.023977 -0.002678 0.025969 0.057580 0.073898 0.084085 0.087861 0.098832 0.103425 0.110992 0.119371 0.131214 0.137765 0.144726 0.154217 0.157206 0.162940 0.170123 0.176285 0.181384 0.186594 0.198006 0.210227 0.215170 0.220578 0.223676 0.235543 0.250705 0.263422 0.267971 0.280938 0.288396 0.290292 0.303630 0.311257 0.330231 0.339524 0.346242 0.355778 0.370684 0.386671 0.401110 0.404684 0.411746 0.437358 0.445611 0.452794 0.462913 0.490900 0.502627 0.510634 0.512861 0.539917 0.553042 0.565549 0.584940 0.617750 0.647106 0.653963 0.670296 0.715516 0.733018 0.757306 0.774581 0.789326 0.821947 0.836345 0.847522 0.878459 0.886675 0.898916 0.935063 0.944456 0.948695 0.982792 1.003993 1.017012 1.028904 1.047116 1.054388 1.073562 1.087602 1.104015 1.114842 1.150830 1.153086 1.171806 1.228157 1.235107 1.250189 1.296151 1.349168 1.408362 1.432391 1.587460 1.640669 1.710026 22.361452 22.428831 22.533988 22.574404 22.624348 22.643033 22.660378 22.678305 31.389808 31.473008 41.432763 41.516422 41.547719 29.118857 29.117773 29.116639 22.046852 22.044288 15.959012 15.957137 15.959081 15.957714 15.958333 15.956412 15.957618 15.956207 2.305552 2.489937 2.743438 2.211987 2.269581 1.451775 1.374016 1.604410 1.399633 1.558401 1.627044 1.391173 1.529221 1.530491 1.870670 1.162721 1.050569 1.150759 1.292766 1.563264 2.045181 1.901782 1.514544 1.156197 1.710932 1.352269 1.615261 1.202087 1.337431 1.215675 2.026801 1.197967 1.219915 1.391946 2.216526 2.295457 2.386222 2.385884 2.201436 2.414461 2.718462 1.528246 1.441929 1.138547 1.538554 1.394696 1.226435 1.217512 1.234354 1.487002 1.174749 0.930019 1.457008 1.325973 1.057146 1.557262 1.192195 1.412905 1.301696 1.270813 1.423938 1.446119 1.336825 1.752963 1.317116 1.408887 1.365386 1.777086 1.279076 1.545192 1.834858 1.370411 1.847890 1.653040 1.853135 1.705698 1.992027 1.815348 1.837014 1.966975 2.543311 1.877476 2.155410 2.414820 2.382073 2.265053 2.453497 1.979006 3.041803 2.176502 2.266906 2.480931 2.023932 2.188766 2.440804 2.187611 1.911496 2.335851 2.322024 2.420909 2.682277 2.515705 2.621811 2.657078 2.801689 2.704850 2.880100 3.093039 2.982652 2.879178 2.945597 2.932658 2.684283 3.018651 2.676069 2.917933 2.621477 2.839693 2.644883 2.628204 2.607516 2.755753 2.618649 2.639505 3.037974 2.699558 3.030697 2.650146 2.776892 3.407288 2.973316 3.389002 3.312255 4.764711 5.075611 5.173550 57.397195 57.404433 57.408800 57.403872 57.400105 57.394504 57.383018 57.381588 80.073062 80.074812 105.851124 105.846404 105.843759 6.457108185288D+02 PT2984.200S 2017-07-22T22:36:54.000+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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.155956 -0.185680 -0.330998 -0.431821 -0.398395 0.164370 -0.385613 -0.382806 -0.727765 -0.744816 0.194706 -0.695574 0.314601 0.212774 0.163286 0.222897 0.224946 0.240695 0.187803 0.230560 0.232050 0.204916 0.244919 0.203224 0.210564 0.227813 0.282540 0.307034 0.369726 0.00000 -10.05419 -10.01986 -9.93939 -9.91681 -9.90647 -9.90376 -9.89624 -9.88812 -1.02512 -0.97415 -0.95473 -0.87377 -0.79587 -0.76122 -0.70670 -0.63309 -0.62887 -0.62055 -0.57359 -0.54651 -0.54076 -0.51700 -0.49151 -0.44468 -0.42727 -0.41333 -0.40657 -0.39740 -0.38252 -0.37772 -0.36446 -0.36283 -0.35312 -0.34876 -0.33900 -0.33150 -0.32588 -0.31874 -0.31162 -0.30277 -0.29423 -0.28799 -0.25774 -0.24817 -0.21434 -0.20579 -0.06766 -0.02398 -0.00268 0.02597 0.05758 0.07390 0.08408 0.08786 0.09883 0.10342 0.11099 0.11937 0.13121 0.13776 0.14473 0.15422 0.15721 0.16294 0.17012 0.17628 0.18138 0.18659 0.19801 0.21023 0.21517 0.22058 0.22368 0.23554 0.25071 0.26342 0.26797 0.28094 0.28840 0.29029 0.30363 0.31126 0.33023 0.33952 0.34624 0.35578 0.37068 0.38667 0.40111 0.40468 0.41175 0.43736 0.44561 0.45279 0.46291 0.49090 0.50263 0.51063 0.51286 0.53992 0.55304 0.56555 0.58494 0.61775 0.64711 0.65396 0.67030 0.71552 0.73302 0.75731 0.77458 0.78933 0.82195 0.83635 0.84752 0.87846 0.88668 0.89892 0.93506 0.94446 0.94869 0.98279 1.00399 1.01701 1.02890 1.04712 1.05439 1.07356 1.08760 1.10402 1.11484 1.15083 1.15309 1.17181 1.22816 1.23511 1.25019 1.29615 1.34917 1.40836 1.43239 1.58746 1.64067 1.71003 22.36145 22.42883 22.53399 22.57440 22.62435 22.64303 22.66038 22.67830 31.38981 31.47301 41.43276 41.51642 41.54772 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13254 0.85913 0.97932 0.85370 1.30914 1.03655 1.02705 0.41253 0.32454 0.24661 1.13255 0.85915 0.97666 0.86337 1.19455 1.11510 1.06027 0.37281 0.31509 0.37502 1.13256 0.85919 0.96946 0.92634 0.85285 1.16156 1.35216 0.24906 0.36630 0.51862 1.15915 0.83111 0.82402 0.72890 0.95233 1.10841 1.06147 0.12175 0.37328 0.28900 1.15932 0.83102 0.84477 0.71888 0.81204 0.99191 1.22500 0.10230 0.16495 0.46855 1.17438 0.81393 0.72369 0.52990 0.84041 0.86333 0.86596 0.05697 -0.00379 -0.02240 1.17434 0.81415 0.72362 0.64498 0.91008 0.85359 0.87848 0.22603 0.04236 0.12356 1.17428 0.81426 0.72254 0.61967 0.92070 0.85860 0.87971 0.18594 0.05572 0.13434 1.17427 0.81425 0.72428 0.70930 0.92519 0.91163 0.86254 0.22201 0.21149 0.14659 1.17424 0.81428 0.72363 0.71498 0.88470 0.91851 0.90685 0.17828 0.22726 0.17947 1.17462 0.81393 0.79100 0.29748 0.88977 0.74675 0.81462 0.07944 0.12973 0.05790 1.17426 0.81436 0.72399 0.69147 0.91310 0.87231 0.91527 0.21813 0.14355 0.22415 1.17443 0.81443 0.79168 0.13052 0.84881 0.85215 0.80258 0.09226 0.03921 0.15023 0.51177 0.27481 0.51625 0.32026 0.51435 0.26455 0.51429 0.27965 0.50904 0.25030 0.51184 0.28856 0.50934 0.26848 0.50886 0.25411 0.51081 0.28848 0.51052 0.25417 0.51104 0.28809 0.51028 0.27584 0.51057 0.26429 0.49121 0.19234 0.48841 0.18635 0.46207 0.15190 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.181106 -0.264578 -0.388099 -0.449409 -0.318746 0.157613 -0.391200 -0.365769 -0.701543 -0.722201 0.204762 -0.690586 0.303695 0.213416 0.163493 0.221101 0.206064 0.240659 0.199597 0.222176 0.237036 0.200710 0.235301 0.200876 0.213884 0.225141 0.316445 0.325235 0.386030 0.00000 -1.53676980e+00 1.41827330e+00 1.09810138e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9061 3.6049 2.7911 6.0036 -85.0001 -81.7040 -81.9713 3.3965 -1.8450 -4.5670 -2.1083 1.1878 0.9205 3.3965 -1.8450 -4.5670 -16.9212 7.6117 -35.0190 -2.6763 -12.6347 -24.9079 2.4918 4.5556 -6.0783 -2.9350 -2674.5821 -1097.7867 -418.1563 -66.6688 -114.6859 69.9327 3.4628 -35.4865 7.2421 -672.0505 -521.2025 -260.6390 -21.0039 -5.0126 6.9277 0 -648.7806686 6.107E-9 3.108E-5 -1.5674338,0.8830654,0.6843684,2.5251927,-1.3716925,-3.395468 C01 [X(C8H16N2O3)] -1.5367698 1.4182733 1.0981014 @ -0.000024543 0.000020741 0.000013332 0.000015937 -0.000004090 0.000005342 -0.000029580 -0.000151663 -0.000050685 0.000112286 -0.000021485 0.000056542 -0.000017984 -0.000004505 0.000006793 0.000005294 -0.000000845 -0.000005276 -0.000005833 -0.000018494 -0.000014963 -0.000001403 0.000002346 0.000009153 0.000014454 0.000021541 -0.000011415 -0.000007171 0.000001678 -0.000010330 -0.000001472 -0.000049175 -0.000015557 0.000006128 -0.000002154 -0.000005497 -0.000091639 0.000022746 -0.000008900 0.000001654 0.000009723 0.000006737 -0.000007470 0.000006768 0.000013519 0.000002018 0.000001701 0.000001346 0.000002066 0.000003920 -0.000006621 -0.000002703 -0.000002785 0.000003315 0.000002904 0.000001176 -0.000010718 -0.000005690 -0.000005970 -0.000002782 -0.000003410 0.000000419 0.000000987 0.000001794 0.000001663 -0.000002745 0.000001645 -0.000004137 -0.000001686 -0.000000586 0.000002372 -0.000001406 0.000001789 0.000002952 -0.000003693 0.000001819 0.000003201 -0.000000151 -0.000015306 0.000025786 -0.000024549 0.000040544 -0.000000690 0.000004084 0.000004458 0.000137260 0.000055823 172.0972 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000148625 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21192.inp" -scrdir="/scratch/" chk=000148625-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148625 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 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 (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| 0.000212 0.000063 0.033238 0.013048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.703094e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.1819371487 162 376 162 51 51 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 29 29 29 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 0 172.0972 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.026477 0.000000 5.165596 2.669956 0.000000 2.338391 2.405770 3.665573 0.000000 4.158972 2.304948 1.446841 2.340569 0.000000 2.485519 4.518710 6.159305 2.496648 4.806275 0.000000 3.610642 5.325673 6.356491 2.971756 4.918478 1.566203 0.000000 3.821303 5.680710 6.447546 3.501423 5.080653 2.635610 1.545879 0.000000 3.464853 4.821980 6.520686 3.041625 5.227570 1.559444 2.546913 3.969585 0.000000 2.778742 5.483771 7.387386 3.806671 6.101816 1.547572 2.561496 3.168074 2.531854 0.000000 1.253333 3.075237 4.886022 1.420301 3.651262 1.555423 2.576604 3.104825 2.525201 2.513673 0.000000 5.308624 6.821210 7.091614 4.612548 5.764155 3.995164 2.564972 1.544084 5.104857 4.579513 4.520929 0.000000 2.915409 1.264811 2.407557 1.420839 1.393469 3.855075 4.362886 4.691588 4.274346 5.035812 2.525360 5.704412 0.000000 4.487042 6.339631 7.406895 3.999628 5.962885 2.170074 1.109071 2.178518 2.761925 2.746334 3.512121 2.810513 5.409123 0.000000 4.086204 5.141405 5.815504 2.744130 4.372498 2.212851 1.113446 2.179521 2.720631 3.523944 2.895930 2.750857 4.050851 1.763064 0.000000 3.899379 6.222031 7.250321 4.200470 5.924472 2.890674 2.181290 1.106161 4.324263 2.837293 3.460964 2.176479 5.378082 2.513772 3.094082 0.000000 3.300335 4.902717 5.563528 2.956512 4.272280 2.863825 2.186104 1.108671 4.264306 3.522374 2.729235 2.182733 3.931793 3.096988 2.572600 1.770623 0.000000 3.372267 4.643736 6.673016 3.379343 5.513133 2.209952 3.520591 4.820432 1.104501 2.793844 2.744965 6.076827 4.387309 3.781318 3.747968 5.061110 4.982912 0.000000 3.930946 4.584108 5.953853 2.796748 4.680566 2.229718 2.793538 4.240836 1.106141 3.516554 2.833383 5.187156 3.921435 3.118094 2.502415 4.833676 4.444082 1.787775 0.000000 4.385225 5.926787 7.549109 4.060827 6.223095 2.192349 2.800156 4.274566 1.105482 2.747834 3.490103 5.247868 5.342894 2.555476 3.060003 4.522147 4.811211 1.788475 1.786856 0.000000 2.710362 5.387834 7.584469 4.125157 6.404347 2.193801 3.525022 4.191248 2.740819 1.102858 2.771300 5.646423 5.187830 3.741032 4.370825 3.863224 4.390264 2.545159 3.783446 3.039073 0.000000 3.877567 6.487166 8.295244 4.653249 6.955791 2.185146 2.764637 3.470938 2.800773 1.105578 3.483468 4.656455 5.965380 2.486132 3.750592 3.054097 4.106471 3.192697 3.807730 2.559269 1.795356 0.000000 2.720677 5.641751 7.445976 4.064057 6.202476 2.208486 2.869965 2.896445 3.509144 1.102305 2.748144 4.329036 5.193859 3.179794 3.909898 2.285825 3.133286 3.788530 4.394333 3.791386 1.771225 1.796510 0.000000 5.613586 6.636414 6.562277 4.448983 5.265706 4.304473 2.839715 2.203160 5.219728 5.191824 4.694298 1.106966 5.432638 3.195887 2.568180 3.106868 2.553073 6.226224 5.064185 5.433720 6.213963 5.331439 5.079438 0.000000 5.979768 7.662688 8.048725 5.355377 6.681640 4.311384 2.826301 2.198938 5.256391 4.739414 5.148444 1.106358 6.556951 2.618841 3.085518 2.545586 3.109185 6.276379 5.399712 5.164154 5.839273 4.552784 4.592977 1.785168 0.000000 5.777196 7.312237 7.441362 5.281848 6.214563 4.826118 3.529147 2.200984 6.067352 5.245534 5.167409 1.104969 6.232869 3.817881 3.779719 2.517691 2.529110 6.983607 6.192925 6.254556 6.291394 5.374892 4.785354 1.786451 1.785789 0.000000 3.225560 3.211833 3.934416 1.022979 2.519235 2.582917 2.623187 3.344353 2.909541 4.077880 2.100110 4.209685 2.092151 3.575660 2.046225 4.219327 3.003215 3.503187 2.394316 3.798695 4.554306 4.736752 4.440772 3.872652 4.875640 5.000337 0.000000 4.510782 3.206416 2.045045 2.648846 1.021996 4.902670 4.698879 4.650695 5.486293 6.204661 3.908962 5.109684 2.147848 5.731301 4.103596 5.561856 3.834842 5.945051 4.946792 6.396538 6.667095 6.991027 6.214846 4.527378 6.067979 5.481427 2.603169 0.000000 4.825199 2.036868 1.011423 3.684095 1.926750 6.128875 6.566559 6.718741 6.454836 7.246982 4.740848 7.546181 2.276741 7.625171 6.144046 7.421282 5.819750 6.443793 5.983797 7.530238 7.301552 8.215282 7.315246 7.130738 8.492995 7.912157 4.165306 2.753717 0.000000 C8H16N2O3 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 0 172.0972 AuxInfo=1/0/N:12,9,10,8,7,11,13,6,4,5,1,2,3/E:(2,3)/CRV:6.3,7.3,11.1,12.1/rA:29O1O1ONNCCCCCC3CC3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s7;s6;s6;s1s4s6;s8;s2s4s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s4;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0327429 0.4440995 0.3612184 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= 6105 NPrTT= 30702 LenC2= 5677 LenP2D= 19092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.99D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 161 161 161 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -648.357803521524 -647.966294447346 0.391509074178 -648.602090644750 -0.635796197404 -648.756430034713 -0.154339389963 -648.770823773195 -0.014393738482 -648.780062763638 -0.009238990443 -648.780709041053 -0.000646277415 -648.780798000619 -0.000088959566 -648.780806300455 -0.000008299837 -648.780671128282 0.000135172173 -648.780671002901 0.000000125381 -648.780671360211 -0.000000357310 -648.780671409932 -0.000000049721 -648.780671451191 -0.000000041259 -648.780671453607 -0.000000002416 -648.780671453771 -0.000000000164 -648.780671453813 -0.000000000043 -648.780671453819 -0.000000000006 -648.780671454 18 6.457107437223e+02 -3.210011487986e+03 1.068338135662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431378. IVT= 99880 IEndB= 99880 NGot= 2818572288 MDV= 2731306203 LenX= 2731306203 LenY= 2731279518 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= 13203 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339997. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.29D-15 1.11D-09 XBig12= 1.48D+02 5.70D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.29D-15 1.11D-09 XBig12= 8.07D+01 1.37D+00. 87 vectors produced by pass 2 Test12= 6.29D-15 1.11D-09 XBig12= 1.94D-01 5.08D-02. 87 vectors produced by pass 3 Test12= 6.29D-15 1.11D-09 XBig12= 6.39D-05 9.79D-04. 44 vectors produced by pass 4 Test12= 6.29D-15 1.11D-09 XBig12= 6.79D-09 1.71D-05. 5 vectors produced by pass 5 Test12= 6.29D-15 1.11D-09 XBig12= 1.24D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.11D-09 XBig12= 2.50D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.120 7.114 114.675 -0.099 7.969 91.325 205.149 12.071 200.556 -1.368 41.152 168.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT959.100S 2017-07-22T22:38:56.000+02:00 -18.81526 -18.76385 -18.75414 -14.08898 -14.05822 -10.05420 -10.01987 -9.93939 -9.91681 -9.90648 -9.90376 -9.89624 -9.88812 -1.02513 -0.97415 -0.95473 -0.87378 -0.79587 -0.76122 -0.70670 -0.63309 -0.62887 -0.62055 -0.57359 -0.54651 -0.54076 -0.51700 -0.49151 -0.44468 -0.42728 -0.41332 -0.40657 -0.39741 -0.38252 -0.37772 -0.36446 -0.36282 -0.35312 -0.34876 -0.33900 -0.33150 -0.32588 -0.31874 -0.31162 -0.30277 -0.29423 -0.28800 -0.25774 -0.24818 -0.21434 -0.20579 -0.06766 -0.02398 -0.00268 0.02597 0.05758 0.07389 0.08408 0.08786 0.09883 0.10343 0.11099 0.11937 0.13121 0.13776 0.14473 0.15422 0.15720 0.16294 0.17012 0.17628 0.18138 0.18659 0.19800 0.21023 0.21517 0.22059 0.22367 0.23554 0.25070 0.26341 0.26797 0.28093 0.28840 0.29028 0.30363 0.31125 0.33024 0.33951 0.34623 0.35578 0.37069 0.38666 0.40111 0.40469 0.41175 0.43736 0.44561 0.45278 0.46291 0.49090 0.50262 0.51063 0.51287 0.53992 0.55305 0.56555 0.58494 0.61775 0.64711 0.65396 0.67029 0.71552 0.73302 0.75730 0.77458 0.78930 0.82194 0.83635 0.84752 0.87846 0.88667 0.89891 0.93506 0.94445 0.94869 0.98279 1.00398 1.01701 1.02890 1.04713 1.05439 1.07356 1.08760 1.10402 1.11484 1.15083 1.15308 1.17181 1.22816 1.23511 1.25019 1.29615 1.34918 1.40837 1.43240 1.58746 1.64066 1.71003 22.36145 22.42883 22.53398 22.57440 22.62435 22.64303 22.66037 22.67831 31.38981 31.47300 41.43276 41.51642 41.54772 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 O O O N N C C C C C C C C H H H H H H H H H H H H H H H H -0.181113 -0.264564 -0.388101 -0.449388 -0.318733 0.157869 -0.391322 -0.365750 -0.701528 -0.722263 0.204617 -0.690570 0.303659 0.213427 0.163500 0.221104 0.206073 0.240657 0.199587 0.222162 0.237042 0.200707 0.235308 0.200874 0.213876 0.225141 0.316459 0.325238 0.386035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.181113 -0.264564 -0.002066 -0.132929 0.006505 0.157869 -0.014396 0.061427 -0.039123 -0.049206 0.204617 -0.050679 0.303659 0.00000 -1.53985737e+00 1.35006601e+00 1.17685914e+00 1.37120033e+02 7.11370018e+00 1.14674768e+02 -9.93863130e-02 7.96881301e+00 9.13253425e+01 -13.7218 -0.0008 -0.0005 -0.0004 2.5259 5.8543 19.3144 36.6525 56.1142 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0921 36.4082 56.0326 76.1584 89.2379 113.2775 157.1328 180.0943 193.2267 216.3328 230.6344 249.8890 263.1590 283.9092 304.3364 322.4269 353.0535 357.7247 403.5894 423.5341 433.4682 470.2194 566.2032 575.2447 660.6461 706.9144 725.9745 738.1094 822.5925 862.0992 880.8149 905.5802 939.8409 950.2173 960.1249 997.4393 1019.4100 1050.6127 1057.4347 1101.1589 1123.1040 1170.0433 1204.1201 1210.8756 1216.3581 1268.3097 1289.4304 1300.9944 1325.5074 1350.3222 1381.2259 1393.6881 1399.9993 1414.3148 1452.6399 1464.1326 1471.8422 1473.8591 1477.1816 1479.7280 1483.3649 1485.6816 1491.6959 1612.0642 1655.1191 2933.2006 2973.2374 2975.7382 2978.5183 2994.4819 3003.8769 3037.1590 3069.1241 3070.5741 3077.1549 3083.7367 3092.4119 3105.3394 3277.5663 3523.7538 3558.1061 5.5870 5.4456 5.8832 2.0431 2.3128 4.9436 2.1953 1.3556 3.8169 1.2455 1.2484 3.7870 2.1679 4.4526 2.9600 2.7100 3.3465 1.3620 2.2606 1.5530 2.8165 3.0684 1.3642 2.3691 5.7372 4.7265 4.0884 1.3064 2.4124 1.5445 2.7853 2.2370 1.4849 3.4059 2.2046 1.4239 4.2295 2.5116 1.4708 2.1406 2.5770 2.6660 1.7808 2.2698 1.9865 1.5822 1.3601 1.2192 1.9601 1.4890 1.1958 1.2103 1.2000 1.9026 1.0545 1.0538 1.0817 1.0693 1.0985 1.0754 1.2364 1.1074 1.1069 4.5916 9.6952 1.0660 1.0360 1.0354 1.0643 1.0374 1.0895 1.0994 1.1003 1.0997 1.0992 1.1004 1.0988 1.0990 1.0643 1.0763 1.0810 0.0012 0.0043 0.0109 0.0070 0.0109 0.0374 0.0319 0.0259 0.0840 0.0343 0.0391 0.1393 0.0885 0.2115 0.1615 0.1660 0.2458 0.1027 0.2169 0.1641 0.3118 0.3997 0.2577 0.4619 1.4753 1.3916 1.2695 0.4193 0.9618 0.6763 1.2732 1.0809 0.7728 1.8119 1.1974 0.8347 2.5896 1.6334 0.9690 1.5293 1.9152 2.1504 1.5213 1.9608 1.7317 1.4996 1.3323 1.2158 2.0291 1.5996 1.3442 1.3850 1.3857 2.2422 1.3111 1.3310 1.3807 1.3685 1.4122 1.3874 1.6029 1.4402 1.4512 7.0304 15.6483 5.4038 5.3962 5.4017 5.5633 5.4809 5.7924 5.9751 6.1063 6.1092 6.1321 6.1652 6.1909 6.2440 6.7363 7.8737 8.0632 5.1462 0.8755 5.8718 0.2007 0.4251 1.2011 0.1762 1.0198 8.6401 2.5838 0.0789 5.2480 6.5408 16.8546 13.9443 0.8506 13.5319 206.9121 96.6479 53.8318 3.4933 5.9253 70.4774 38.4642 22.8709 16.3296 15.3566 2.7463 0.9426 5.1963 32.6062 15.0472 7.1553 20.4564 18.7440 0.6185 11.9526 3.2103 5.2773 3.6850 195.1540 3.2557 14.7617 1.1696 9.0933 2.7351 1.3415 0.9699 215.1745 1.5813 16.7176 8.2921 17.9321 565.8427 2.7928 8.6211 9.6312 7.3945 2.3512 23.0369 42.7701 39.7005 39.5130 42.9727 245.8916 44.3089 38.4193 26.3372 19.9696 18.1912 29.2409 13.3353 8.6970 118.4451 39.1500 10.9715 35.3675 26.8621 25.1265 18.1363 44.1195 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.17 0.09 0.02 -0.08 0.31 -0.04 0.08 -0.15 -0.04 0.06 -0.04 -0.06 0.10 -0.22 -0.02 -0.01 -0.06 0.00 -0.02 0.02 0.05 0.05 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