Gaussian 09 GINC-KIMIK2029 CBGUSER 000066566 EM64L-G09RevD.01 30-May-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 294.24009999999987 0 1 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18220.inp" -scrdir="/scratch/" chk=000066566.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066566 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 19 3 5 6 12 4 7 8 14 27 28 15 25 26 11 12 13 15 16 17 14 20 18 19 18 21 19 22 23 24 1.6319 1.4521 1.4514 1.7575 1.6348 1.4555 1.4546 1.7465 0.9861 0.986 1.4165 1.0084 1.0122 1.4152 1.4043 1.4045 1.4045 1.4044 1.3952 1.3951 1.082 1.3916 1.3952 1.3952 1.0856 1.3917 1.0857 1.0864 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 15 15 25 11 11 12 10 10 15 1 1 10 10 10 14 2 2 13 9 9 11 11 11 18 12 12 19 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 19 19 19 5 6 12 6 12 12 7 8 14 8 14 14 27 28 25 26 26 12 13 13 15 16 16 10 17 17 14 20 20 13 18 18 11 19 19 18 21 21 19 22 22 16 23 23 17 24 24 107.2834 108.3999 104.8398 121.1263 107.5667 106.5098 106.9575 108.0971 105.2084 120.6766 107.9785 106.9322 115.4416 115.3882 122.3402 119.0824 118.577 119.2791 119.2749 121.446 119.2714 119.2828 121.4458 122.8642 116.4593 120.6765 120.6676 122.432 116.7926 120.0101 119.93 120.0599 121.5809 117.7363 120.6828 120.6749 122.683 116.642 120.0544 122.3974 117.548 120.04 121.3233 118.635 120.0359 120.7974 119.1667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 6 12 3 3 5 5 6 6 7 8 14 4 4 7 7 8 8 25 25 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 16 16 10 10 15 15 1 1 10 10 10 10 20 20 2 2 13 13 9 9 11 11 11 11 21 21 12 12 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 12 12 12 12 12 12 4 4 4 14 14 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 27 27 27 10 17 10 17 10 17 28 28 28 13 18 13 18 13 18 11 19 11 19 15 16 15 16 1 17 1 17 14 20 14 20 9 19 9 19 18 21 18 21 19 22 19 22 2 18 2 18 16 23 16 23 17 24 17 24 14 23 14 23 15 24 15 24 -52.5509 175.0693 61.6185 69.9749 -110.0019 -176.0549 3.9684 -44.8036 135.2196 -52.866 175.7741 61.798 -90.0761 90.004 23.8765 -156.0435 155.1366 -24.7833 -0.1465 179.8999 -179.9358 0.1105 -0.0082 179.9861 -179.9859 0.0084 -179.9736 0.0022 0.0036 179.9794 -0.004 176.0989 -179.9812 -3.8783 -179.9485 0.0038 0.0574 -179.9903 -0.0121 -179.8821 179.982 0.112 179.9856 0.1812 0.0083 -179.7961 -179.9167 0.0031 3.7678 -176.3123 179.9132 -0.5663 -0.0067 179.5139 179.9608 -0.0895 0.0067 179.9564 0.0113 -179.5221 179.8889 0.3555 -0.0128 -179.9633 179.801 -0.1496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 168 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= 9870 NPrTT= 49879 LenC2= 8583 LenP2D= 27445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00206 0.00220 0.00678 0.01467 0.01478 0.01612 0.01780 0.01906 0.01993 0.02009 0.02039 0.02075 0.02101 0.02129 0.02152 0.02168 0.02172 0.02184 0.02214 0.02414 0.09413 0.10404 0.10756 0.12011 0.12966 0.15445 0.15629 0.15918 0.15980 0.16002 0.16009 0.16021 0.16039 0.16053 0.16818 0.16982 0.18610 0.19458 0.22020 0.22483 0.22566 0.23869 0.24472 0.24656 0.24824 0.25069 0.25304 0.25845 0.27988 0.29396 0.30525 0.35147 0.35250 0.35319 0.35354 0.35902 0.39105 0.41546 0.41910 0.42939 0.43201 0.43552 0.45158 0.45612 0.45656 0.45863 0.46207 0.46424 0.46510 0.46847 0.50234 0.50519 0.51447 0.56271 0.83930 0.91729 0.94289 RFO step: Lambda=-1.38713519D-08. 1 2 0.00029583 0.00000006 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.52153 3.05671 3.06445 3.51211 3.51168 3.05145 3.05836 3.54442 1.89330 1.89272 2.61337 1.91737 1.92156 2.74731 2.70515 2.71219 2.75390 2.70531 2.63411 2.61622 2.06907 2.67448 2.67029 2.63562 2.06879 2.66526 2.06887 2.06620 2.06939 1.91576 1.86331 1.68105 2.08835 1.89646 1.97398 1.90527 1.88778 1.65730 2.10913 1.93629 1.91346 1.87051 1.87790 2.13941 2.09338 2.05038 2.05000 2.07721 2.15595 2.08365 2.07638 2.12316 2.12945 2.00904 2.14468 2.06378 2.10977 2.10930 2.06481 2.04051 2.17780 2.10993 2.08636 2.08690 2.12645 2.10676 2.04997 2.08768 2.08762 2.10786 2.04468 2.10573 2.13263 2.11336 2.08754 2.08227 1.37682 -0.91116 -2.94380 1.23600 -1.89854 -3.06870 0.07995 -0.70589 2.44276 1.15900 -1.16675 -3.13101 -1.66146 1.49258 0.30562 -2.82353 2.67932 -0.44983 -0.00564 3.13628 -3.14081 0.00111 0.00138 -3.13885 -3.13219 0.01076 3.13856 -0.01065 -0.01145 3.12253 -0.00103 -3.11468 -3.13408 0.03546 -3.13959 0.00168 0.00060 -3.14131 -0.01316 3.13170 3.12982 -0.00850 -3.13216 0.00185 0.01656 -3.13261 -3.13534 -0.00726 -0.02168 3.10640 3.13345 0.00985 0.00519 -3.11840 -3.13783 -0.00247 0.00407 3.13944 0.00538 3.12868 -3.13938 -0.01608 -0.01300 3.13480 3.13626 0.00087 -0.00003 -0.00001 0.00004 -0.00001 0.00003 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00001 0.00012 0.00003 -0.00003 0.00004 0.00011 -0.00007 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00008 0.00009 0.00004 -0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00015 0.00014 0.00017 -0.00027 -0.00033 -0.00021 -0.00026 -0.00022 -0.00028 0.00007 0.00009 0.00007 0.00023 0.00026 0.00026 0.00029 0.00026 0.00029 -0.00006 0.00000 -0.00004 0.00002 -0.00005 -0.00002 -0.00011 -0.00008 0.00000 0.00006 0.00007 0.00013 0.00009 0.00020 0.00003 0.00014 0.00005 -0.00001 0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00005 0.00006 -0.00001 0.00000 0.00000 -0.00003 -0.00011 -0.00014 -0.00007 -0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00006 0.00007 0.00005 0.00002 0.00009 0.00006 -0.00005 -0.00006 -0.00006 -0.00007 0.00002 -0.00002 0.00002 -0.00002 0.00013 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00003 -0.00003 0.00002 0.00000 -0.00004 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00032 0.00032 0.00033 0.00000 0.00001 0.00005 0.00006 0.00003 0.00005 0.00024 0.00027 0.00026 0.00014 0.00017 0.00014 0.00016 0.00010 0.00013 0.00008 0.00016 -0.00001 0.00007 -0.00002 -0.00005 0.00006 0.00003 0.00013 0.00012 0.00005 0.00004 0.00001 -0.00004 0.00009 0.00004 0.00002 -0.00006 0.00005 -0.00003 -0.00003 0.00008 -0.00006 0.00005 -0.00015 -0.00002 -0.00014 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00005 0.00003 -0.00003 -0.00003 -0.00003 0.00005 0.00004 0.00001 0.00006 -0.00010 -0.00005 0.00005 0.00005 -0.00008 -0.00008 -0.00017 -0.00001 0.00014 0.00000 0.00010 0.00005 0.00011 -0.00005 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00007 -0.00012 0.00012 0.00003 -0.00004 -0.00005 0.00000 -0.00002 0.00006 -0.00002 0.00000 0.00001 -0.00007 -0.00015 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00000 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00004 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00002 0.00047 0.00046 0.00049 -0.00027 -0.00032 -0.00016 -0.00020 -0.00019 -0.00023 0.00031 0.00036 0.00033 0.00038 0.00043 0.00040 0.00046 0.00037 0.00042 0.00002 0.00016 -0.00005 0.00009 -0.00007 -0.00007 -0.00005 -0.00006 0.00013 0.00018 0.00012 0.00017 0.00009 0.00016 0.00011 0.00017 0.00007 -0.00007 0.00007 -0.00007 -0.00002 0.00004 -0.00002 0.00004 -0.00010 0.00004 -0.00015 -0.00001 0.00000 -0.00006 -0.00007 -0.00013 -0.00007 -0.00010 -0.00001 -0.00004 -0.00002 -0.00003 0.00011 0.00011 0.00005 0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00014 -0.00014 3.52136 3.05670 3.06459 3.51212 3.51178 3.05150 3.05847 3.54437 1.89331 1.89273 2.61338 1.91737 1.92156 2.74731 2.70512 2.71220 2.75386 2.70530 2.63412 2.61621 2.06906 2.67446 2.67030 2.63561 2.06878 2.66524 2.06887 2.06619 2.06939 1.91583 1.86319 1.68117 2.08838 1.89643 1.97393 1.90527 1.88776 1.65736 2.10911 1.93628 1.91347 1.87044 1.87775 2.13942 2.09338 2.05037 2.04998 2.07721 2.15597 2.08364 2.07639 2.12315 2.12944 2.00900 2.14472 2.06375 2.10975 2.10934 2.06480 2.04048 2.17783 2.10993 2.08633 2.08692 2.12644 2.10676 2.04998 2.08765 2.08762 2.10789 2.04467 2.10572 2.13265 2.11336 2.08753 2.08228 1.37729 -0.91070 -2.94330 1.23572 -1.89886 -3.06886 0.07975 -0.70608 2.44253 1.15931 -1.16639 -3.13068 -1.66108 1.49301 0.30602 -2.82307 2.67969 -0.44941 -0.00561 3.13643 -3.14085 0.00120 0.00131 -3.13893 -3.13225 0.01071 3.13869 -0.01046 -0.01134 3.12269 -0.00093 -3.11452 -3.13397 0.03563 -3.13953 0.00161 0.00067 -3.14138 -0.01318 3.13174 3.12980 -0.00846 -3.13226 0.00189 0.01641 -3.13262 -3.13534 -0.00732 -0.02175 3.10627 3.13338 0.00976 0.00518 -3.11844 -3.13786 -0.00250 0.00418 3.13955 0.00543 3.12875 -3.13939 -0.01607 -0.01301 3.13480 3.13611 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001387 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669494e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 4 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 19 3 5 6 12 4 7 8 14 27 28 15 25 26 11 12 13 15 16 17 14 20 18 19 18 21 19 22 23 24 1.8635 1.6175 1.6216 1.8585 1.8583 1.6148 1.6184 1.8756 1.0019 1.0016 1.3829 1.0146 1.0168 1.4538 1.4315 1.4352 1.4573 1.4316 1.3939 1.3844 1.0949 1.4153 1.4131 1.3947 1.0948 1.4104 1.0948 1.0934 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 4 4 4 7 7 8 1 2 15 15 25 11 11 12 10 10 15 1 1 10 10 10 14 2 2 13 9 9 11 11 11 18 12 12 19 14 14 16 15 15 17 1 1 1 1 1 1 2 2 2 2 2 2 3 4 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 19 19 19 5 6 12 6 12 12 7 8 14 8 14 14 27 28 25 26 26 12 13 13 15 16 16 10 17 17 14 20 20 13 18 18 11 19 19 18 21 21 19 22 22 16 23 23 17 24 24 109.7652 106.7598 96.3172 119.6537 108.6594 113.1005 109.1639 108.1617 94.9562 120.8445 110.9411 109.6333 107.1724 107.5956 122.5792 119.9419 117.4779 117.4564 119.0153 123.5266 119.3841 118.9678 121.648 122.0084 115.1093 122.8809 118.2456 120.8809 120.8537 118.3046 116.9126 124.7785 120.8898 119.5394 119.5707 121.8366 120.7085 117.4547 119.6153 119.612 120.7712 117.1515 120.6497 122.1904 121.0868 119.6072 119.3051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 12 3 3 5 5 6 6 7 8 14 4 4 7 7 8 8 25 25 26 26 12 12 13 13 11 11 13 13 11 11 12 12 10 10 16 16 10 10 15 15 1 1 10 10 10 10 20 20 2 2 13 13 9 9 11 11 11 11 21 21 12 12 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 12 12 12 12 12 12 4 4 4 14 14 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 27 27 27 10 17 10 17 10 17 28 28 28 13 18 13 18 13 18 11 19 11 19 15 16 15 16 1 17 1 17 14 20 14 20 9 19 9 19 18 21 18 21 19 22 19 22 2 18 2 18 16 23 16 23 17 24 17 24 14 23 14 23 15 24 15 78.886 -52.2057 -168.667 70.8173 -108.7783 -175.8236 4.5808 -40.4447 139.9597 66.4057 -66.8498 -179.3936 -95.1946 85.5183 17.5108 -161.7763 153.5136 -25.7735 -0.3229 179.6954 -179.9549 0.0634 0.0788 -179.8431 -179.4614 0.6167 179.8261 -0.6099 -0.6563 178.9077 -0.059 -178.4579 -179.5695 2.0315 -179.8855 0.0962 0.0343 -179.984 -0.7541 179.4332 179.3257 -0.4869 -179.4596 0.1062 0.9487 -179.4855 -179.6418 -0.4158 -1.2424 177.9837 179.5333 0.5645 0.2975 -178.6713 -179.7847 -0.1415 0.2334 179.8766 0.3082 179.2599 -179.8733 -0.9216 -0.745 179.6107 179.6943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.24009999999987 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.512667 0.000000 1.631867 5.391337 0.000000 6.026864 1.634783 5.454248 0.000000 1.452133 6.961070 2.485908 7.455891 0.000000 1.451399 4.884052 2.502950 5.653311 2.528680 0.000000 5.076497 1.455524 5.017266 2.485772 6.490091 4.165102 0.000000 6.769806 1.454577 6.783319 2.503119 8.198108 6.088721 2.528769 0.000000 5.958407 6.818499 6.594206 7.412371 6.476305 6.568880 7.591669 7.162261 0.000000 2.782024 4.038679 3.351784 4.721774 3.913457 3.097645 4.334280 4.977625 3.743705 0.000000 4.080622 4.554839 4.628269 5.228448 5.022024 4.455138 5.192261 5.168343 2.462243 1.415241 0.000000 1.757543 5.173946 2.687205 5.777056 2.595810 2.577856 5.180402 6.236282 4.204462 1.404298 2.432881 0.000000 3.103232 2.726516 3.353921 3.493984 4.490876 2.912745 2.947851 3.830296 4.895003 1.404502 2.433005 2.450021 0.000000 4.495578 1.746476 4.606420 2.687128 5.885065 4.172420 2.595762 2.577925 5.107575 2.432675 2.808364 3.723693 1.395135 0.000000 4.544170 5.959227 5.224363 6.581163 5.124087 5.181554 6.553215 6.535035 1.416480 2.432931 1.404466 2.788743 3.712265 4.212759 0.000000 5.214522 4.021994 5.596653 4.705869 6.299750 5.356124 4.979786 4.299549 2.878933 2.432977 1.404356 3.712096 2.788942 2.414005 2.450037 0.000000 2.687102 6.437985 3.635946 7.018058 2.822172 3.709058 6.540145 7.398835 3.689485 2.432628 2.808451 1.395160 3.723826 4.865245 2.413921 4.212737 0.000000 5.382788 2.722536 5.588976 3.489770 6.661496 5.243264 3.843912 2.923808 4.274124 2.808595 2.432730 4.212823 2.414153 1.391648 3.723899 1.395242 5.060489 0.000000 3.998031 6.768478 4.820593 7.363048 4.207717 4.882579 7.128358 7.526532 2.406752 2.808599 2.432869 2.414126 4.213030 5.060532 1.395183 3.723886 1.391668 4.865542 0.000000 2.706917 2.811140 2.779999 3.460277 4.158154 2.272659 2.531621 4.122772 5.874025 2.184798 3.431171 2.733194 1.081998 2.116129 4.611300 3.868433 4.121617 3.370689 4.885937 0.000000 6.208488 4.839742 6.601585 5.459099 7.209940 6.399147 5.911044 4.867436 2.592783 3.436781 2.190223 4.617136 3.873115 3.373469 2.738067 1.085554 4.891531 2.117422 4.126881 4.951464 0.000000 2.837023 7.350553 3.817471 7.894896 2.394680 3.995431 7.318915 8.374732 4.530703 3.430383 3.893454 2.179081 4.624412 5.849396 3.380833 5.297810 1.085709 6.127930 2.124406 4.851683 5.954768 0.000000 6.441267 2.887826 6.579138 3.553729 7.739411 6.227112 4.201670 2.576307 4.894520 3.894769 3.405977 5.298882 3.407483 2.165395 4.587839 2.140050 6.114856 1.086408 5.821081 4.271888 2.402724 7.189455 0.000000 4.829466 7.842469 5.659184 8.416666 4.769377 5.788325 8.212463 8.561450 2.630580 3.895706 3.421682 3.393811 5.300173 6.124039 2.163737 4.610275 2.143234 5.839026 1.087188 5.955848 4.836604 2.423680 6.743119 0.000000 6.590831 6.622161 7.147127 7.205954 7.253573 7.073917 7.544070 6.781869 1.008432 4.115598 2.713411 4.839438 5.063473 4.996025 2.133449 2.601584 4.534063 3.942737 3.338032 6.108836 1.962920 5.444783 4.364168 3.638382 0.000000 6.470324 7.807476 7.154053 8.383017 6.788564 7.188964 8.536102 8.170672 1.012157 4.534802 3.364703 4.758057 5.774997 6.084573 2.103479 3.890277 3.969163 5.285257 2.581660 6.707204 3.563249 4.624682 5.897831 2.365070 1.737202 0.000000 2.240085 6.004670 0.986105 5.907968 2.720057 3.384013 5.799539 7.373406 6.473206 3.659570 4.757074 2.918767 3.897096 5.098058 5.169320 5.778474 3.570423 5.922376 4.672548 3.515932 6.707383 3.659950 6.908858 5.407529 7.071620 6.951118 0.000000 5.491389 2.242112 4.714415 0.986046 6.879525 5.248520 2.719403 3.385088 7.429474 4.523023 5.196915 5.405505 3.350152 2.922947 6.490726 4.912612 6.654309 3.871055 7.122123 3.138998 5.746899 7.454627 4.150934 8.166128 7.339140 8.357293 5.124203 0.000000 0.4351867 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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74092 1.22755 0.97512 1.00605 1.16035 0.37028 1.80060 1.80060 1.79756 0.20695 0.20804 0.20861 0.76222 0.76093 0.71763 0.24758 0.45104 0.38797 0.74092 1.22756 0.97494 1.00634 1.16454 0.36079 1.80065 1.80124 1.79696 0.20768 0.20680 0.20882 0.76329 0.77198 0.71080 0.41622 0.25713 0.41374 1.13232 0.85944 0.93759 0.94309 1.21081 1.28637 0.97301 0.46872 0.53773 0.23633 1.13234 0.85942 0.93959 0.94477 1.20685 1.24359 1.01437 0.48648 0.45878 0.29670 1.13254 0.85902 0.96060 1.00545 0.97210 1.21250 1.22385 0.27529 0.44746 0.45421 1.13258 0.85899 0.96373 1.02342 1.10078 1.24973 1.04626 0.34770 0.45013 0.32977 1.13257 0.85900 0.96277 1.01149 1.23625 0.99292 1.16959 0.46125 0.28672 0.40724 1.13258 0.85899 0.96486 1.01495 1.14249 1.10277 1.14966 0.38141 0.36951 0.40307 1.15904 0.83140 0.81152 0.76609 0.99030 0.94639 1.21197 0.22880 0.19437 0.55394 1.17424 0.81366 0.75523 0.39600 0.93574 0.92751 0.79183 -0.14210 -0.42784 0.18834 1.17419 0.81375 0.75554 0.39121 0.93003 0.92921 0.81604 -0.08894 -0.27323 0.21133 1.17413 0.81377 0.72996 0.62079 0.94947 0.84263 0.89996 0.26560 -0.01540 0.27774 1.17430 0.81381 0.75010 0.59929 0.91134 0.98997 0.73697 -0.07136 0.21574 0.20215 1.17422 0.81379 0.74535 0.58922 0.88217 0.94365 0.84857 -0.03677 0.08631 0.25792 1.17440 0.81385 0.77030 0.32956 0.96860 0.83492 0.76928 -0.16844 -0.02263 0.17803 1.17432 0.81398 0.75050 0.54004 0.92495 0.94438 0.76822 0.04171 0.14797 0.24660 1.17436 0.81398 0.75562 0.54020 0.95431 0.94209 0.73023 0.13797 -0.02996 0.21575 1.17433 0.81397 0.75120 0.55409 0.96106 0.92298 0.74967 0.08637 0.04583 0.19976 1.17425 0.81409 0.74387 0.55032 0.92885 0.92241 0.81403 0.10100 0.15857 0.25586 0.50820 0.16705 0.52193 0.26187 0.51108 0.19128 0.51187 0.19953 0.51649 0.24097 0.49822 0.17737 0.49497 0.17888 0.46941 0.12943 0.46964 0.12827 6.9743 8.8781 -5.4998 12.5582 -144.4893 -119.3864 -124.2124 14.5292 1.5478 11.2929 -15.1266 9.9763 5.1503 14.5292 1.5478 11.2929 215.3092 220.5725 -19.4975 31.7468 76.5561 -31.4235 19.4978 -1.0474 -26.9163 1.8812 -5181.9211 -2443.0938 -313.1514 327.0206 20.0521 269.9680 33.3806 -14.3108 51.3027 -1208.6430 -855.5225 -528.6226 53.5168 -7.1816 -3.2717 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 0 294.24009999999987 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723690 0.000000 1.863513 5.522724 0.000000 6.233420 1.858302 5.470257 0.000000 1.617541 7.337275 2.850929 7.813827 0.000000 1.621637 5.099211 2.800929 5.941874 2.800304 0.000000 5.308348 1.614760 5.192753 2.833873 6.880968 4.326218 0.000000 7.135858 1.618414 7.080678 2.819117 8.726305 6.461115 2.811848 0.000000 6.065035 6.944310 6.575118 7.315491 6.673319 6.923474 7.893940 7.403620 0.000000 2.885084 4.149885 3.375234 4.731382 4.166513 3.395289 4.571560 5.240875 3.783899 0.000000 4.212276 4.671460 4.643299 5.177826 5.284489 4.800628 5.474105 5.417895 2.470943 1.453816 0.000000 1.858531 5.334585 2.772903 5.852029 2.827406 2.906681 5.443052 6.544404 4.211498 1.431506 2.466153 0.000000 3.231722 2.810187 3.410396 3.545714 4.781357 3.154804 3.149782 4.073847 4.959926 1.435228 2.489498 2.525595 0.000000 4.615847 1.875628 4.633494 2.752001 6.161177 4.404156 2.879302 2.859566 5.111002 2.420176 2.796061 3.758027 1.384441 0.000000 4.683890 6.128731 5.255799 6.557330 5.358308 5.569490 6.886335 6.830283 1.382938 2.513240 1.457299 2.828887 3.818806 4.253262 0.000000 5.370702 4.111267 5.616518 4.613246 6.594914 5.695319 5.258025 4.503452 2.918612 2.485762 1.431587 3.774197 2.843341 2.397867 2.522395 0.000000 2.756045 6.601802 3.684880 7.054119 2.981913 4.028135 6.813537 7.709969 3.712542 2.481690 2.861095 1.393914 3.806391 4.901074 2.458460 4.292568 0.000000 5.563469 2.814964 5.640597 3.438038 6.991237 5.563916 4.129329 3.132924 4.313249 2.872768 2.470043 4.302733 2.480916 1.415274 3.805120 1.394709 5.155828 0.000000 4.093188 6.932304 4.846241 7.354400 4.377672 5.234911 7.431252 7.827638 2.415813 2.868222 2.480509 2.423895 4.303228 5.092688 1.413059 3.799323 1.410393 4.950531 0.000000 2.803554 2.923323 2.920299 3.664813 4.418341 2.379747 2.683255 4.378559 5.939470 2.207215 3.491496 2.799617 1.094905 2.161083 4.715117 3.937541 4.188672 3.463973 4.965853 0.000000 6.357531 4.948307 6.608766 5.362130 7.485418 6.745351 6.212491 5.072782 2.610386 3.487083 2.201958 4.664139 3.937704 3.384505 2.771519 1.094756 4.950457 2.133451 4.174812 5.031548 0.000000 2.819961 7.490327 3.838619 7.919823 2.421481 4.221646 7.541749 8.669702 4.597151 3.463340 3.955798 2.156317 4.680565 5.871018 3.452031 5.387179 1.094799 6.221605 2.183518 4.879367 6.032373 0.000000 6.616391 2.915028 6.619880 3.460115 8.069414 6.514311 4.425240 2.684245 4.986617 3.965514 3.471555 5.395876 3.456470 2.185456 4.703051 2.183001 6.227998 1.093384 5.935871 4.343589 2.482402 7.301106 0.000000 4.921908 8.012957 5.688003 8.400509 4.906280 6.141481 8.524334 8.865649 2.647833 3.963220 3.474593 3.411621 5.398271 6.162658 2.173686 4.690582 2.168023 5.926960 1.095074 6.043717 4.887204 2.506540 6.864861 0.000000 6.700599 6.726422 7.115860 7.078277 7.464939 7.420081 7.835960 6.990089 1.014629 4.146195 2.706518 4.847187 5.114321 4.986899 2.110238 2.616204 4.559889 3.956982 3.352632 6.165749 1.959617 5.510095 4.439772 3.661807 0.000000 6.594805 7.944969 7.158326 8.290474 6.987403 7.568020 8.852332 8.417152 1.016845 4.596390 3.392136 4.786770 5.859037 6.099767 2.085726 3.935445 4.015638 5.330060 2.610471 6.791812 3.575389 4.725988 5.990113 2.400556 1.736528 0.000000 2.361979 5.836735 1.001892 5.754513 3.161632 2.899375 5.261590 7.437689 7.563586 4.238932 5.566970 3.658382 4.053205 5.230230 6.234758 6.475320 4.584732 6.361222 5.805002 3.342410 7.496674 4.624199 7.293118 6.627959 8.090306 8.152256 0.000000 7.002050 2.362573 6.170149 1.001583 8.581547 6.586502 3.051978 3.037593 8.302170 5.687249 6.170173 6.769098 4.440995 3.656217 7.556826 5.566850 8.003236 4.335657 8.345245 4.421487 6.275888 8.839975 4.214008 9.394792 8.034940 9.280513 6.328350 0.000000 0.4027252 0.2340783 0.1606329 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49879 LenC2= 8470 LenP2D= 26773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1686.05339547475 -1686.34838810947 -0.294992634713 -1686.59956846042 -0.251180350959 -1685.12994145788 1.469627002542 -1686.85397950056 -1.724038042682 -1686.95769226014 -0.103712759581 -1686.97509780962 -0.017405549480 -1686.97734966810 -0.002251858476 -1686.97759868681 -0.000249018709 -1686.97762888729 -0.000030200484 -1686.97763039983 -0.000001512540 -1686.97762892457 0.000001475265 -1686.97762877685 0.000000147722 -1686.97762915033 -0.000000373485 -1686.97762936652 -0.000000216184 -1686.97762939615 -0.000000029636 -1686.97762939973 -0.000000003582 -1686.97762939983 -0.000000000091 -1686.97762939982 0.000000000002 -1686.97762939979 0.000000000034 -1686.97762940 20 1.684305662031e+03 -7.602852779575e+03 2.418079647561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74388228e+00 3.49292650e+00 -2.16377933e+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 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006599167 0.086612787 -0.028039135 0.064303541 0.023311818 -0.028636724 -0.043952700 -0.024139461 -0.076804700 -0.025452981 0.002192818 -0.083862263 0.162902626 -0.058289296 0.010783033 -0.116654568 -0.056673130 0.107699640 0.014820450 -0.152739405 0.067631300 -0.107649006 0.108335887 0.053790767 -0.004057758 -0.026295144 0.000131193 -0.006013367 -0.010227834 0.003171699 -0.011046924 0.007140336 0.000942140 0.025864977 0.030256815 -0.010411793 -0.029253350 -0.003289688 -0.007832986 0.055789562 0.007918016 -0.007556720 0.031252401 0.050421102 -0.001324604 -0.020989976 -0.000306153 0.000388593 0.002133734 -0.005479624 -0.001011086 0.000790865 0.027728257 -0.000821992 0.004879987 0.002893675 0.000089621 0.003250008 -0.009224400 0.005790573 0.002193117 0.005290557 -0.000184743 0.001516922 -0.008279092 0.000787590 -0.006651960 0.000567488 0.001390717 0.003800334 0.003519547 0.000181418 -0.003544960 0.003826960 0.000172864 0.002891701 0.002048374 0.000198417 0.004207279 -0.001210502 -0.004052261 0.001269211 -0.005910707 -0.002610557 0.162902626 0.042935700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1687.13235658998 -1687.13237317400 -0.000016584016 -1687.13237098302 0.000002190975 -1687.13237349050 -0.000002507476 -1687.13237345192 0.000000038579 -1687.13237351061 -0.000000058696 -1687.13237351482 -0.000000004207 -1687.13237351495 -0.000000000126 -1687.13237351491 0.000000000041 -1687.13237351498 -0.000000000079 -1687.13237351 10 1.681057817660e+03 -7.436749203932e+03 2.338177074216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.327931 -88.325958 -18.809178 -18.805245 -18.792460 -18.791386 -18.788285 -18.787244 -14.058786 -10.005246 -9.984990 -9.976409 -9.974647 -9.968762 -9.957862 -9.956294 -9.956207 -9.955148 -9.944081 -7.918478 -7.916274 -5.938063 -5.937166 -5.935850 -5.935586 -5.934862 -5.933525 -1.011158 -1.007382 -0.924932 -0.921003 -0.908222 -0.903493 -0.896427 -0.841270 -0.801899 -0.750837 -0.734115 -0.714705 -0.670476 -0.649343 -0.617302 -0.595594 -0.575734 -0.539125 -0.524311 -0.503079 -0.493279 -0.484089 -0.482421 -0.475765 -0.452154 -0.439431 -0.429564 -0.421697 -0.416308 -0.409829 -0.405474 -0.400345 -0.378275 -0.371868 -0.363198 -0.357545 -0.353181 -0.329212 -0.293021 -0.289263 -0.284896 -0.278199 -0.277639 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1.063581 1.094502 1.112735 1.122340 1.131203 1.177277 1.192753 1.224722 1.271836 1.289517 1.338758 1.354144 1.384726 1.412322 1.415137 1.449007 1.583535 1.612297 4.999824 5.014811 5.041672 5.051289 5.073899 5.105688 7.289234 7.383286 22.217422 22.438141 22.535720 22.555146 22.566782 22.646166 22.661847 22.697074 22.736428 22.763933 31.446603 41.347087 41.351065 41.403943 41.412051 41.440753 41.454150 191.519173 191.629245 121.098336 121.098345 29.119309 29.119271 29.118155 29.118380 29.118083 29.118436 22.046375 15.956226 15.952217 15.953660 15.951740 15.953601 15.954091 15.952258 15.954203 15.954033 15.954188 18.407927 18.408349 17.470486 17.476449 17.470884 17.477227 17.476831 17.477433 2.584259 2.576734 2.777022 2.773520 2.870297 2.865599 1.831352 1.591538 1.626090 1.786291 1.765028 1.872305 2.355588 2.385420 1.546207 1.938494 1.772223 1.350056 1.582357 1.645407 1.856283 1.939760 1.829455 2.313093 1.659219 1.770743 1.393180 1.953137 2.424365 2.008024 1.061360 1.541740 2.038514 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3.101829 2.792918 2.944452 2.966213 2.930127 2.910914 2.925420 3.074491 2.901528 2.917112 3.144564 3.105071 2.984383 3.114079 2.948203 2.811521 4.307474 4.617246 3.441576 3.300404 4.430461 3.713073 3.953586 3.687784 4.794543 4.797186 13.806077 13.806684 13.875883 13.875249 13.879036 13.876290 29.705372 29.759802 57.410394 57.405533 57.402401 57.407378 57.411889 57.404077 57.403370 57.397992 57.393766 57.380384 80.071203 105.861206 105.861016 105.855466 105.854862 105.853110 105.851257 495.307675 495.427950 1.681057817660D+03 PT7009.100S 2017-05-30T18:52:29.000+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 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 1.169998 1.169596 -0.585426 -0.582891 -0.543021 -0.503096 -0.519798 -0.520291 -0.693810 0.587386 0.340842 -0.558650 -0.322320 -0.304433 0.352118 -0.352658 -0.234548 -0.259273 -0.463253 0.324746 0.216203 0.297645 0.288607 0.242536 0.324404 0.326145 0.401157 0.402083 0.00000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.32793 -88.32596 -18.80918 -18.80524 -18.79246 -18.79139 -18.78828 -18.78724 -14.05879 -10.00525 -9.98499 -9.97641 -9.97465 -9.96876 -9.95786 -9.95629 -9.95621 -9.95515 -9.94408 -7.91848 -7.91627 -5.93806 -5.93717 -5.93585 -5.93559 -5.93486 -5.93352 -1.01116 -1.00738 -0.92493 -0.92100 -0.90822 -0.90349 -0.89643 -0.84127 -0.80190 -0.75084 -0.73411 -0.71470 -0.67048 -0.64934 -0.61730 -0.59559 -0.57573 -0.53913 -0.52431 -0.50308 -0.49328 -0.48409 -0.48242 -0.47577 -0.45215 -0.43943 -0.42956 -0.42170 -0.41631 -0.40983 -0.40547 -0.40034 -0.37827 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0.57787 1.79649 1.79820 1.79516 0.20798 0.20906 0.20999 0.70456 0.71364 0.66524 0.28683 0.50212 0.46490 0.74108 1.22732 0.97827 1.00459 1.16196 0.55075 1.79808 1.79696 1.79480 0.20878 0.20782 0.21025 0.71533 0.71292 0.65823 0.46960 0.30254 0.47593 1.13266 0.85920 0.96493 0.95967 1.27869 1.06866 0.98950 0.54159 0.36244 0.40159 1.13266 0.85919 0.96523 0.95946 1.11303 1.28535 0.93821 0.40083 0.54382 0.36864 1.13288 0.85884 0.98487 1.00905 0.84407 1.21363 1.20083 0.29152 0.48556 0.48072 1.13289 0.85886 0.98339 1.01578 1.02575 1.18492 1.04399 0.38390 0.47023 0.39397 1.13290 0.85882 0.98686 1.01188 1.23830 0.85574 1.15840 0.49366 0.29729 0.45178 1.13289 0.85885 0.98445 1.01164 1.06282 1.06486 1.12775 0.40784 0.40989 0.43895 1.15902 0.83140 0.81278 0.75913 0.99347 0.95703 1.20725 0.23809 0.18051 0.53868 1.17434 0.81376 0.75351 0.46283 0.91587 0.90642 0.78508 -0.13619 -0.46054 0.19703 1.17429 0.81384 0.74923 0.47436 0.90613 0.90283 0.80962 -0.08033 -0.25410 0.22279 1.17431 0.81381 0.73266 0.67285 0.94438 0.76167 0.89977 0.17579 -0.05523 0.26786 1.17434 0.81385 0.75217 0.60570 0.89611 0.98800 0.73917 0.00180 0.21983 0.19125 1.17443 0.81380 0.75053 0.61039 0.81359 0.91722 0.84724 -0.06756 -0.02657 0.25334 1.17443 0.81392 0.76968 0.33596 0.95289 0.83982 0.76350 -0.14996 -0.03042 0.18020 1.17435 0.81401 0.75091 0.54730 0.91509 0.93665 0.76836 0.02759 0.15234 0.24927 1.17439 0.81401 0.75760 0.55095 0.95159 0.93253 0.72870 0.12840 -0.00587 0.20555 1.17436 0.81402 0.75240 0.55948 0.95984 0.90400 0.75805 0.12535 0.02011 0.20603 1.17428 0.81414 0.74289 0.56040 0.91810 0.90865 0.81885 0.09762 0.16534 0.26273 0.49824 0.17755 0.51818 0.26978 0.50462 0.20160 0.50658 0.20408 0.51255 0.24891 0.49467 0.17789 0.49185 0.17782 0.47367 0.14313 0.47339 0.14218 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 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 0.963481 0.984793 -0.558923 -0.566419 -0.501973 -0.493669 -0.485635 -0.499942 -0.677340 0.587893 0.281330 -0.387872 -0.382231 -0.086424 0.349966 -0.335877 -0.237852 -0.273635 -0.462995 0.324213 0.212047 0.293783 0.289336 0.238548 0.327436 0.330328 0.383202 0.384431 0.00000 1.30113724e+00 3.38819739e+00 -1.01985101e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3072 8.6119 -2.5922 9.5824 -129.5388 -106.3188 -133.5091 19.2702 9.2331 10.1237 -6.4166 16.8034 -10.3869 19.2702 9.2331 10.1237 54.5026 183.4398 15.4445 33.1183 83.2849 -55.3875 -9.8698 8.6462 -39.5334 -5.9138 -4901.8824 -2297.2261 -432.6980 489.4434 278.4128 267.5037 144.8511 -11.2559 4.9883 -1298.6628 -884.4988 -563.4313 55.6434 -27.1275 31.7293 0 -1687.1323735 7.798E-9 1.383E-5 -4.7705728,12.4929421,-7.7223694,14.3269212,6.8646188,7.5267301 C01 [X(C10H9N1O6S2)] 1.3011372 3.3881974 -1.019851 @ 0.000039658 0.000013616 -0.000062200 0.000025351 0.000019688 0.000003496 0.000002186 0.000002239 0.000026562 0.000008031 0.000005282 -0.000038974 -0.000009772 0.000004975 0.000001976 -0.000036542 -0.000015118 0.000024234 -0.000001907 -0.000027467 0.000011846 -0.000021929 0.000016408 0.000013482 0.000002738 0.000003318 0.000001066 0.000011974 -0.000007810 0.000002740 0.000013988 0.000008112 0.000001542 -0.000016435 0.000008881 0.000001884 -0.000016127 -0.000006040 -0.000002149 0.000010452 0.000007730 -0.000005899 -0.000022945 -0.000014373 -0.000011912 0.000004051 -0.000000929 0.000002953 0.000010281 0.000005991 0.000010302 -0.000006774 -0.000004579 0.000002536 0.000003957 -0.000012693 0.000002023 0.000002003 0.000002224 0.000003753 0.000002084 -0.000000482 -0.000002004 -0.000002401 -0.000002934 -0.000001104 0.000001913 0.000000478 -0.000002677 -0.000001046 -0.000000454 0.000002549 0.000002430 -0.000000607 0.000001480 0.000001218 -0.000001788 -0.000000038 -0.000000277 -0.000003085 0.000005798 -0.000006162 -0.000000585 0.000006736 294.24009999999987 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000066566 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H9NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.24009999999987 0 1 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7150.inp" -scrdir="/scratch/" chk=000066566-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 000066566 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 32 32 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000038 0.027738 0.005746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.3819654126 224 516 224 78 78 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 0 294.24009999999987 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.723690 0.000000 1.863513 5.522724 0.000000 6.233420 1.858301 5.470256 0.000000 1.617541 7.337275 2.850929 7.813827 0.000000 1.621637 5.099211 2.800929 5.941873 2.800303 0.000000 5.308348 1.614760 5.192753 2.833872 6.880968 4.326219 0.000000 7.135859 1.618414 7.080678 2.819117 8.726305 6.461115 2.811848 0.000000 6.065035 6.944310 6.575118 7.315491 6.673318 6.923474 7.893940 7.403621 0.000000 2.885084 4.149885 3.375234 4.731381 4.166513 3.395289 4.571560 5.240875 3.783900 0.000000 4.212277 4.671460 4.643300 5.177826 5.284489 4.800629 5.474105 5.417895 2.470943 1.453817 0.000000 1.858531 5.334585 2.772903 5.852029 2.827405 2.906681 5.443052 6.544404 4.211498 1.431506 2.466154 0.000000 3.231722 2.810187 3.410396 3.545715 4.781356 3.154803 3.149782 4.073848 4.959926 1.435227 2.489498 2.525595 0.000000 4.615848 1.875627 4.633494 2.752001 6.161177 4.404156 2.879302 2.859566 5.111002 2.420176 2.796062 3.758028 1.384442 0.000000 4.683890 6.128731 5.255799 6.557330 5.358307 5.569489 6.886335 6.830283 1.382938 2.513240 1.457299 2.828887 3.818806 4.253262 0.000000 5.370703 4.111267 5.616518 4.613246 6.594914 5.695319 5.258025 4.503452 2.918612 2.485763 1.431588 3.774197 2.843341 2.397868 2.522395 0.000000 2.756045 6.601802 3.684880 7.054119 2.981912 4.028134 6.813536 7.709969 3.712543 2.481690 2.861095 1.393913 3.806390 4.901074 2.458460 4.292568 0.000000 5.563469 2.814964 5.640597 3.438038 6.991237 5.563916 4.129329 3.132924 4.313249 2.872768 2.470043 4.302734 2.480917 1.415274 3.805120 1.394709 5.155827 0.000000 4.093188 6.932305 4.846241 7.354400 4.377671 5.234911 7.431253 7.827638 2.415813 2.868223 2.480510 2.423895 4.303228 5.092689 1.413059 3.799324 1.410393 4.950532 0.000000 2.803554 2.923323 2.920299 3.664813 4.418340 2.379747 2.683256 4.378559 5.939469 2.207214 3.491496 2.799617 1.094905 2.161083 4.715116 3.937541 4.188671 3.463973 4.965852 0.000000 6.357531 4.948307 6.608766 5.362130 7.485418 6.745351 6.212491 5.072782 2.610386 3.487083 2.201957 4.664139 3.937704 3.384506 2.771519 1.094755 4.950457 2.133451 4.174812 5.031548 0.000000 2.819960 7.490327 3.838620 7.919823 2.421480 4.221646 7.541749 8.669703 4.597151 3.463340 3.955799 2.156316 4.680565 5.871018 3.452031 5.387179 1.094799 6.221605 2.183517 4.879367 6.032373 0.000000 6.616392 2.915028 6.619879 3.460116 8.069413 6.514311 4.425240 2.684245 4.986617 3.965514 3.471554 5.395877 3.456470 2.185456 4.703050 2.183000 6.227998 1.093384 5.935871 4.343589 2.482402 7.301106 0.000000 4.921909 8.012958 5.688003 8.400509 4.906280 6.141481 8.524334 8.865649 2.647833 3.963220 3.474594 3.411621 5.398271 6.162659 2.173687 4.690582 2.168023 5.926961 1.095074 6.043717 4.887204 2.506541 6.864861 0.000000 6.700599 6.726422 7.115860 7.078276 7.464939 7.420081 7.835960 6.990089 1.014630 4.146195 2.706518 4.847187 5.114321 4.986899 2.110239 2.616204 4.559890 3.956982 3.352632 6.165749 1.959617 5.510095 4.439772 3.661808 0.000000 6.594805 7.944968 7.158326 8.290473 6.987402 7.568019 8.852332 8.417151 1.016844 4.596390 3.392135 4.786769 5.859036 6.099767 2.085726 3.935445 4.015638 5.330060 2.610472 6.791811 3.575389 4.725988 5.990113 2.400556 1.736528 0.000000 2.361978 5.836734 1.001892 5.754512 3.161631 2.899374 5.261590 7.437689 7.563585 4.238931 5.566970 3.658382 4.053204 5.230229 6.234757 6.475320 4.584731 6.361222 5.805002 3.342409 7.496673 4.624199 7.293118 6.627958 8.090306 8.152255 0.000000 7.002050 2.362573 6.170149 1.001583 8.581547 6.586502 3.051977 3.037593 8.302170 5.687249 6.170174 6.769098 4.440996 3.656216 7.556826 5.566850 8.003236 4.335657 8.345245 4.421487 6.275889 8.839975 4.214009 9.394792 8.034940 9.280513 6.328350 0.000000 C10H9NO6S2 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 0 294.24009999999987 AuxInfo=1/0/N:18,16,19,17,13,14,11,10,15,12,9,4,7,8,3,5,6,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:28SSOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s1s10;s10;s2s13;s9s11;s11;s12;s14s16;s15s17;s13;s16;s17;s18;s19;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4027252 0.2340783 0.1606329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 49879 LenC2= 8470 LenP2D= 26773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.49D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1686.11138027146 -1686.38133661493 -0.269956343467 -1685.53216416307 0.849172451858 -1685.80307085210 -0.270906689029 -1687.07646129084 -1.273390438742 -1687.03513198010 0.041329310743 -1687.00948321192 0.025648768180 -1687.13028512944 -0.120801917523 -1687.13193050498 -0.001645375539 -1687.13227396423 -0.000343459244 -1687.13237296836 -0.000099004131 -1687.13238379258 -0.000010824221 -1687.13238503896 -0.000001246377 -1687.13237729016 0.000007748800 -1687.13237528585 0.000002004303 -1687.13237780456 -0.000002518708 -1687.13237775890 0.000000045666 -1687.13237785759 -0.000000098694 -1687.13237787248 -0.000000014890 -1687.13237787293 -0.000000000450 -1687.13237787306 -0.000000000132 -1687.13237787307 -0.000000000007 -1687.13237787310 -0.000000000032 -1687.13237787313 -0.000000000031 -1687.13237787 24 1.681057790514e+03 -7.436749140970e+03 2.338177007170e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 939524096 MDV= 621819311 LenX= 621819311 LenY= 621768694 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= 25200 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236377. 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= 25200 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= 1.31D-14 1.15D-09 XBig12= 8.35D+02 1.31D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.31D-14 1.15D-09 XBig12= 4.47D+02 4.23D+00. 84 vectors produced by pass 2 Test12= 1.31D-14 1.15D-09 XBig12= 1.40D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 1.31D-14 1.15D-09 XBig12= 2.56D-03 7.08D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.15D-09 XBig12= 8.67D-07 6.48D-05. 21 vectors produced by pass 5 Test12= 1.31D-14 1.15D-09 XBig12= 8.83D-11 7.23D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.15D-09 XBig12= 1.43D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 437 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.620 -6.636 235.651 -0.486 1.232 106.894 568.389 18.935 565.464 -21.605 27.835 267.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010.700S 2017-05-30T19:01:06.000+02:00 -88.32793 -88.32597 -18.80918 -18.80524 -18.79246 -18.79138 -18.78829 -18.78725 -14.05879 -10.00525 -9.98499 -9.97641 -9.97466 -9.96876 -9.95786 -9.95629 -9.95621 -9.95515 -9.94408 -7.91847 -7.91628 -5.93806 -5.93716 -5.93586 -5.93558 -5.93487 -5.93353 -1.01116 -1.00738 -0.92493 -0.92100 -0.90822 -0.90350 -0.89643 -0.84127 -0.80190 -0.75084 -0.73412 -0.71470 -0.67047 -0.64934 -0.61730 -0.59560 -0.57573 -0.53913 -0.52431 -0.50308 -0.49328 -0.48409 -0.48242 -0.47577 -0.45216 -0.43943 -0.42957 -0.42170 -0.41631 -0.40983 -0.40548 -0.40034 -0.37827 -0.37187 -0.36320 -0.35755 -0.35318 -0.32921 -0.29302 -0.28926 -0.28490 -0.27820 -0.27764 -0.27120 -0.26908 -0.26770 -0.26454 -0.25979 -0.25312 -0.25013 -0.21733 -0.13128 -0.12361 -0.11303 -0.09394 -0.07339 -0.05632 -0.03144 -0.01677 -0.00475 0.00511 0.00646 0.01633 0.01769 0.04378 0.04809 0.05685 0.08610 0.09912 0.10196 0.12698 0.14309 0.15553 0.15983 0.16334 0.19333 0.20973 0.21174 0.22040 0.23075 0.23460 0.25006 0.26443 0.28028 0.28914 0.29827 0.31383 0.31667 0.32013 0.32773 0.33248 0.33772 0.35124 0.35752 0.36558 0.37137 0.37340 0.37757 0.38999 0.39234 0.40563 0.41708 0.41828 0.42429 0.43463 0.45823 0.46776 0.48631 0.49773 0.50767 0.51708 0.53164 0.55304 0.55825 0.56567 0.57658 0.58700 0.59041 0.59626 0.59689 0.60042 0.60897 0.63117 0.63911 0.66933 0.67954 0.69834 0.70971 0.72295 0.73599 0.75460 0.75894 0.76404 0.78067 0.78604 0.78987 0.79693 0.80085 0.80852 0.82619 0.83682 0.85590 0.86899 0.87827 0.90054 0.90853 0.93863 0.95543 0.96876 0.98134 0.99511 1.02661 1.06358 1.09449 1.11273 1.12233 1.13120 1.17730 1.19278 1.22473 1.27184 1.28952 1.33876 1.35415 1.38472 1.41232 1.41514 1.44901 1.58354 1.61231 4.99982 5.01481 5.04167 5.05128 5.07390 5.10569 7.28924 7.38329 22.21742 22.43814 22.53572 22.55515 22.56678 22.64616 22.66185 22.69708 22.73643 22.76393 31.44660 41.34709 41.35107 41.40394 41.41205 41.44075 41.45415 191.51918 191.62924 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 S S O O O O O O N C C C C C C C C C C H H H H H H H H H 0.963543 0.984811 -0.558923 -0.566429 -0.501963 -0.493670 -0.485624 -0.499959 -0.677378 0.587948 0.281535 -0.388283 -0.382039 -0.086408 0.349980 -0.335873 -0.237798 -0.273811 -0.463008 0.324204 0.212036 0.293792 0.289348 0.238565 0.327438 0.330339 0.383197 0.384433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O O O N C C C C C C C C C C 0.963543 0.984811 -0.175726 -0.181997 -0.501963 -0.493670 -0.485624 -0.499959 -0.019602 0.587948 0.281535 -0.388283 -0.057835 -0.086408 0.349980 -0.123837 0.055994 0.015537 -0.224442 0.00000 -1.06768427e+00 3.44819727e+00 1.08773222e+00 2.56619742e+02 -6.63627080e+00 2.35650600e+02 -4.86362833e-01 1.23241443e+00 1.06894398e+02 -6.3010 -3.0995 0.0018 0.0020 0.0027 4.6590 21.7897 37.4634 59.8586 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 21.7754 37.4467 59.8559 72.2665 79.0948 113.8952 138.3092 149.4538 166.6026 181.3353 191.7007 198.5391 228.8028 245.3685 277.1955 278.3792 295.8495 314.8983 335.2779 342.7266 358.2662 370.6459 372.9777 412.0401 422.8547 431.5356 489.3668 489.9991 502.9485 519.4702 543.9105 546.7708 584.1626 624.1407 633.2625 662.6852 716.4593 783.3422 794.6650 826.0531 833.7797 838.7755 859.3352 900.7216 931.2459 959.1438 961.0773 971.7509 972.2254 1000.8044 1047.0367 1049.3684 1072.0984 1117.1523 1146.9709 1173.3662 1196.5572 1273.0533 1315.3380 1360.3896 1380.9090 1412.2365 1445.4174 1454.5957 1526.4077 1583.0373 1586.9077 1622.4710 1656.7768 3141.3581 3143.3901 3150.0840 3161.9107 3174.0181 3475.6258 3480.8395 3567.9392 3704.0235 9.4865 9.4457 5.6602 5.7123 9.8113 3.7182 9.3955 5.8256 1.5860 3.0867 5.8535 4.9247 3.3340 4.7073 3.1201 5.4235 7.0044 4.3645 6.4198 6.0682 1.3188 5.8879 6.4845 8.4237 6.8403 2.5517 1.6927 3.0396 4.1836 3.7911 11.9580 7.8548 7.7548 7.2642 4.3484 3.5422 5.6955 1.6601 5.2714 10.9951 1.6120 9.2448 2.7382 5.2194 1.8025 6.5239 1.5317 1.5572 7.1245 2.0507 1.1788 1.1788 2.5732 2.2695 1.8909 1.4086 1.5843 1.5162 1.5961 4.0471 3.5294 5.6356 2.9416 3.3319 4.9868 5.8392 7.0125 6.7385 1.2183 1.0882 1.0886 1.0933 1.0962 1.0966 1.0661 1.0662 1.0462 1.1027 0.0027 0.0078 0.0119 0.0176 0.0362 0.0284 0.1059 0.0767 0.0259 0.0598 0.1267 0.1144 0.1028 0.1670 0.1413 0.2476 0.3612 0.2550 0.4252 0.4200 0.0997 0.4766 0.5315 0.8426 0.7206 0.2800 0.2388 0.4300 0.6235 0.6028 2.0843 1.3836 1.5592 1.6673 1.0274 0.9165 1.7225 0.6002 1.9613 4.4204 0.6602 3.8321 1.1913 2.4949 0.9210 3.5361 0.8336 0.8664 3.9677 1.2102 0.7614 0.7648 1.7426 1.6688 1.4656 1.1427 1.3365 1.4478 1.6270 4.4129 3.9653 6.6222 3.6209 4.1536 6.8457 8.6215 10.4047 10.4512 1.9704 6.3270 6.3374 6.3921 6.4571 6.5088 7.5876 7.6109 7.8472 8.9135 1.4661 0.6265 1.1608 1.8114 0.5105 1.9897 7.5550 0.7769 49.9736 42.6751 2.5531 8.5626 6.2478 19.8763 90.1758 26.0769 20.7034 17.6530 8.5358 4.0344 14.2722 13.8862 7.9049 74.6864 80.9736 46.8271 102.2320 80.3194 18.1178 35.1166 214.2537 44.2258 40.7108 18.4857 13.3367 36.9674 1.6259 34.8919 7.0628 96.2290 74.6486 40.9669 4.1147 31.0486 22.4128 98.0477 16.4165 13.6731 54.5394 0.3022 17.4375 140.0601 45.3590 15.8856 6.6657 4.6800 33.8729 2.8348 11.0916 70.8344 13.7677 15.9416 3.6667 40.6856 46.0550 33.5243 131.5020 25.3027 308.9210 8.0016 13.9799 15.3182 11.3085 8.1906 42.7137 48.3049 120.9699 28.3843 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.07 -0.01 -0.03 0.03 0.04 -0.08 -0.11 0.19 0.40 0.01 -0.01 0.01 -0.05 -0.04 0.05 -0.14 -0.09 -0.13 0.39 -0.07 -0.19 -0.29 0.01 0.00 0.08 0.00 0.00 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