Gaussian 09 GINC-KIMIK2065 CBGUSER 000279544 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24783.inp" -scrdir="/scratch/" chk=000279544.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000279544 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 2 3 6 8 11 6 7 9 17 18 19 8 20 21 22 23 10 11 24 12 13 14 25 15 26 16 27 16 28 29 1.4481 1.4488 1.773 1.7712 1.1547 1.5282 1.5504 1.5559 1.1205 1.1085 1.1079 1.5231 1.108 1.109 1.1072 1.1083 1.5181 1.4638 1.1286 1.4025 1.4019 1.3973 1.0895 1.3981 1.0887 1.3988 1.0899 1.3982 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 6 6 6 7 7 9 1 1 1 5 5 18 5 5 5 8 8 20 1 1 1 7 7 22 5 5 5 10 10 11 9 9 12 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 8 6 8 8 7 9 17 9 17 17 5 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 24 11 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 119.0391 109.3928 109.2242 108.8367 109.545 98.9232 108.5255 111.5758 108.8125 111.1267 108.6465 108.0866 106.3719 112.5622 111.281 111.1433 112.3469 103.2772 109.251 110.3028 110.7908 110.9814 110.1894 105.2841 105.7889 112.4649 111.7482 111.4507 111.6316 103.9164 110.9154 110.2732 108.5491 110.2347 109.2827 107.5003 120.649 119.4554 119.8933 119.9225 120.3243 119.7511 119.9001 120.5428 119.5566 120.2082 119.8032 119.9885 120.2199 119.7913 119.9887 119.8556 120.0598 120.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A55 A56 4 4 11 11 9 9 20 20 -1 -2 179.9474 estimate D2E/DX2|estimate D2E/DX2 180.4377 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 20 20 20 21 21 21 5 5 11 11 24 24 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 18 19 5 18 19 5 18 19 7 22 23 7 22 23 7 22 23 1 18 19 1 18 19 1 18 19 8 20 21 8 20 21 8 20 21 10 11 24 10 11 24 10 11 24 1 22 23 1 22 23 1 22 23 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 105.5437 -16.4056 -131.7925 -122.8652 115.1855 -0.2014 -8.5743 -130.5235 114.0896 -126.0528 112.0654 -4.3678 101.9343 -19.9475 -136.3807 -11.8033 -133.6852 109.8817 26.308 149.154 -95.6817 149.0787 -88.0753 27.089 -91.7514 31.0946 146.2589 -36.388 -158.6372 85.1878 -159.43 78.3208 -37.8542 81.7768 -40.4725 -156.6474 58.8193 -178.777 -61.2557 -179.9098 -57.5061 60.0153 -60.7806 61.6231 179.1444 28.8076 151.3386 -92.9525 150.6484 -86.8206 28.8883 -93.1313 29.3997 145.1086 70.2822 -109.1586 -52.1439 128.4153 -170.0809 10.4783 -179.3083 1.2232 0.1301 -179.3385 179.2404 -1.0191 -0.2046 179.5358 0.0598 -179.822 179.5314 -0.3504 0.0898 179.972 -179.6532 0.2289 -0.1748 179.9829 179.7068 -0.1355 0.0998 179.942 -179.7822 0.0601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 8001 NPrTT= 40277 LenC2= 7314 LenP2D= 24237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.15D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00278 0.00284 0.00530 0.01449 0.01783 0.02075 0.02088 0.02097 0.02108 0.02110 0.02113 0.02115 0.02120 0.02316 0.03912 0.04467 0.04585 0.04677 0.04878 0.05096 0.05249 0.05398 0.05645 0.05919 0.06591 0.07407 0.07508 0.07568 0.07810 0.08084 0.08554 0.09661 0.09955 0.10171 0.10274 0.13637 0.15393 0.15994 0.15998 0.15999 0.16002 0.16007 0.18147 0.18910 0.19597 0.21984 0.22000 0.22158 0.23589 0.23937 0.25010 0.26760 0.27237 0.27951 0.29175 0.29972 0.30789 0.31426 0.32381 0.32712 0.32771 0.32790 0.32810 0.32917 0.33325 0.34787 0.34835 0.34861 0.34907 0.34949 0.37505 0.41676 0.41740 0.45293 0.45549 0.45882 0.46194 0.63306 0.96119 1.31081 RFO step: Lambda=-8.91003757D-08. 1 2 3 0.00138066 0.00000142 0.00000000 0.00000176 0.00000127 0.00000127 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.08856 3.09233 3.70945 3.70552 2.25455 2.89956 2.95426 2.97229 2.09277 2.07395 2.08046 2.88816 2.08744 2.09222 2.07580 2.07986 2.90414 2.79607 2.09674 2.67757 2.67488 2.66777 2.07286 2.67074 2.07329 2.67325 2.06978 2.67079 2.06968 2.06976 2.12201 1.92516 1.92549 1.89157 1.91042 1.62396 1.89967 1.93483 1.90239 1.95321 1.89315 1.87954 1.82853 1.83281 1.80880 2.01279 1.99422 1.96023 1.90508 1.91877 1.91500 1.92606 1.91910 1.87976 1.80635 1.82952 1.81607 2.02092 1.99937 1.96167 1.95667 1.91233 1.87765 1.94783 1.89838 1.86740 2.10757 2.09136 2.08351 2.09883 2.09434 2.08984 2.10116 2.09313 2.08887 2.09788 2.09076 2.09453 2.09539 2.09129 2.09650 2.08957 2.09683 2.09676 3.12293 3.13402 1.80629 -0.32154 -2.38112 -2.11467 2.04068 -0.01889 -0.16571 -2.29355 1.93007 -2.27017 1.88791 -0.17503 1.63384 -0.49127 -2.55421 -0.29846 -2.42356 1.79668 0.59168 2.59712 -1.37567 2.74720 -1.53055 0.77985 -1.47013 0.53531 2.84570 -0.88940 -3.00433 1.21464 -3.03391 1.13435 -0.92988 1.17823 -0.93670 -3.00092 1.00358 -3.10698 -1.08279 3.12801 -0.98255 1.04164 -1.07608 1.09654 3.12074 0.69703 2.68830 -1.26811 2.80753 -1.48439 0.84238 -1.40449 0.58679 2.91356 1.30571 -1.79437 -0.84708 2.33603 -2.90329 0.27982 -3.09344 0.06805 0.00683 -3.11487 3.09348 -0.05723 -0.00717 3.12530 -0.00056 -3.13646 3.12118 -0.01471 0.00124 3.13889 -3.13125 0.00640 -0.00540 -3.13970 3.13047 -0.00382 0.00506 3.13936 -3.13257 0.00173 0.00007 0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 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 0.00023 0.00030 0.00026 0.00000 -0.00004 -0.00005 0.00013 -0.00008 0.00002 0.00003 -0.00003 -0.00017 -0.00003 0.00007 0.00002 0.00002 0.00007 -0.00016 0.00001 0.00003 -0.00006 -0.00004 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00012 -0.00045 0.00078 0.00035 -0.00085 0.00000 0.00016 0.00007 -0.00003 -0.00015 -0.00025 0.00019 0.00009 -0.00058 0.00044 -0.00014 0.00043 -0.00023 -0.00006 -0.00013 0.00003 0.00023 -0.00008 0.00001 -0.00034 -0.00037 0.00048 0.00003 0.00027 -0.00011 -0.00008 0.00018 -0.00005 -0.00004 -0.00009 0.00007 -0.00011 0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00018 -0.00053 0.00266 0.00306 0.00337 0.00274 0.00314 0.00345 0.00191 0.00231 0.00262 -0.00152 -0.00124 -0.00116 -0.00162 -0.00134 -0.00126 -0.00184 -0.00155 -0.00148 -0.00151 -0.00224 -0.00229 -0.00154 -0.00226 -0.00232 -0.00128 -0.00200 -0.00206 0.00005 -0.00011 -0.00006 -0.00006 -0.00022 -0.00017 -0.00004 -0.00020 -0.00015 -0.00037 -0.00034 -0.00019 -0.00022 -0.00019 -0.00003 -0.00050 -0.00047 -0.00031 0.00131 0.00067 0.00082 0.00126 0.00061 0.00077 0.00136 0.00072 0.00087 -0.00072 -0.00077 -0.00087 -0.00093 -0.00088 -0.00094 0.00015 -0.00005 0.00020 0.00001 -0.00010 -0.00002 -0.00015 -0.00007 -0.00010 -0.00015 0.00010 0.00004 -0.00002 0.00010 -0.00009 0.00003 -0.00007 0.00001 -0.00001 0.00007 0.00013 0.00004 0.00001 -0.00008 -0.00006 -0.00006 -0.00014 -0.00011 0.00002 0.00010 0.00001 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0.00021 0.00024 0.00019 0.00020 0.00023 0.00018 0.00027 0.00031 0.00025 0.00040 0.00044 0.00037 0.00036 0.00040 0.00033 -0.00017 0.00004 -0.00017 0.00004 -0.00020 0.00001 -0.00010 0.00019 -0.00031 -0.00002 0.00002 -0.00011 0.00022 0.00010 0.00016 0.00023 -0.00014 -0.00007 0.00003 -0.00015 0.00015 -0.00002 0.00009 -0.00004 0.00002 -0.00011 -0.00018 -0.00005 -0.00001 0.00012 0.00017 0.00024 0.00012 -0.00011 -0.00003 0.00005 0.00014 -0.00015 -0.00002 0.00003 -0.00004 -0.00010 0.00000 0.00002 0.00002 0.00001 0.00012 -0.00012 -0.00002 0.00005 -0.00004 -0.00002 0.00001 0.00005 0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00012 -0.00058 0.00104 0.00043 -0.00107 0.00003 0.00020 0.00005 -0.00006 -0.00001 -0.00028 0.00009 0.00015 -0.00061 0.00050 -0.00010 0.00028 -0.00021 -0.00014 0.00002 0.00002 0.00022 -0.00013 0.00001 -0.00036 -0.00036 0.00058 0.00010 0.00010 -0.00008 -0.00007 0.00016 -0.00009 -0.00001 -0.00005 0.00006 -0.00010 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00027 0.00336 0.00370 0.00397 0.00341 0.00374 0.00401 0.00235 0.00268 0.00296 -0.00186 -0.00165 -0.00165 -0.00199 -0.00178 -0.00178 -0.00226 -0.00205 -0.00205 -0.00185 -0.00255 -0.00268 -0.00169 -0.00239 -0.00252 -0.00159 -0.00229 -0.00242 0.00013 -0.00007 -0.00010 -0.00007 -0.00026 -0.00030 0.00001 -0.00019 -0.00022 -0.00029 -0.00023 -0.00013 -0.00001 0.00005 0.00016 -0.00030 -0.00024 -0.00013 0.00159 0.00098 0.00107 0.00166 0.00105 0.00114 0.00172 0.00111 0.00121 -0.00089 -0.00073 -0.00104 -0.00089 -0.00108 -0.00093 0.00004 0.00014 -0.00011 -0.00001 -0.00008 -0.00013 0.00007 0.00002 0.00006 0.00007 -0.00004 -0.00003 0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00002 0.00001 -0.00004 -0.00006 -0.00001 0.00000 0.00005 3.08873 3.09258 3.70957 3.70541 2.25452 2.89961 2.95440 2.97213 2.09275 2.07398 2.08042 2.88807 2.08744 2.09224 2.07581 2.07987 2.90427 2.79594 2.09672 2.67762 2.67483 2.66775 2.07287 2.67078 2.07330 2.67329 2.06979 2.67078 2.06968 2.06976 2.12213 1.92458 1.92653 1.89200 1.90935 1.62399 1.89986 1.93488 1.90232 1.95320 1.89287 1.87963 1.82868 1.83219 1.80931 2.01269 1.99451 1.96002 1.90494 1.91879 1.91502 1.92628 1.91898 1.87976 1.80600 1.82916 1.81664 2.02102 1.99948 1.96159 1.95660 1.91249 1.87756 1.94783 1.89833 1.86746 2.10747 2.09145 2.08352 2.09883 2.09433 2.08985 2.10115 2.09314 2.08886 2.09787 2.09079 2.09451 2.09539 2.09127 2.09651 2.08957 2.09682 2.09677 3.12296 3.13375 1.80965 -0.31785 -2.37714 -2.11127 2.04442 -0.01488 -0.16336 -2.29086 1.93303 -2.27203 1.88626 -0.17669 1.63185 -0.49304 -2.55599 -0.30072 -2.42561 1.79463 0.58983 2.59457 -1.37835 2.74550 -1.53294 0.77733 -1.47172 0.53301 2.84329 -0.88926 -3.00439 1.21454 -3.03398 1.13408 -0.93017 1.17824 -0.93689 -3.00114 1.00329 -3.10721 -1.08291 3.12800 -0.98250 1.04180 -1.07638 1.09630 3.12060 0.69862 2.68928 -1.26704 2.80919 -1.48334 0.84353 -1.40276 0.58790 2.91476 1.30482 -1.79511 -0.84812 2.33514 -2.90437 0.27889 -3.09339 0.06820 0.00672 -3.11488 3.09340 -0.05736 -0.00710 3.12532 -0.00050 -3.13638 3.12114 -0.01474 0.00125 3.13884 -3.13119 0.00640 -0.00538 -3.13972 3.13048 -0.00386 0.00501 3.13935 -3.13257 0.00177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.008605 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.524235e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 2 3 6 8 11 6 7 9 17 18 19 8 20 21 22 23 10 11 24 12 13 14 25 15 26 16 27 16 28 29 1.6344 1.6364 1.963 1.9609 1.1931 1.5344 1.5633 1.5729 1.1074 1.0975 1.1009 1.5283 1.1046 1.1072 1.0985 1.1006 1.5368 1.4796 1.1095 1.4169 1.4155 1.4117 1.0969 1.4133 1.0971 1.4146 1.0953 1.4133 1.0952 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 6 6 6 7 7 9 1 1 1 5 5 18 5 5 5 8 8 20 1 1 1 7 7 22 5 5 5 10 10 11 9 9 12 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 5 5 5 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 6 8 6 8 8 7 9 17 9 17 17 5 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 10 11 24 11 24 24 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 121.582 110.3037 110.3227 108.3792 109.4589 93.0461 108.843 110.8574 108.9988 111.9107 108.4693 107.6895 104.767 105.012 103.6368 115.3243 114.2606 112.3131 109.1529 109.9377 109.7214 110.3549 109.9565 107.7022 103.4964 104.8237 104.053 115.7901 114.5557 112.3954 112.1088 109.5683 107.5817 111.6027 108.7692 106.9941 120.7551 119.8263 119.3764 120.2541 119.9971 119.7391 120.3875 119.9273 119.6832 120.1996 119.7918 120.0078 120.0569 119.822 120.1207 119.7236 120.1398 120.1353 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A55 4 11 9 20 -1 178.9306 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 6 7 7 7 17 17 17 5 5 5 20 20 20 21 21 21 5 5 11 11 24 24 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 18 19 5 18 19 5 18 19 7 22 23 7 22 23 7 22 23 1 18 19 1 18 19 1 18 19 8 20 21 8 20 21 8 20 21 10 11 24 10 11 24 10 11 24 1 22 23 1 22 23 1 22 23 12 13 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 103.4927 -18.4231 -136.4279 -121.1618 116.9224 -1.0825 -9.4947 -131.4105 110.5847 -130.0713 108.1692 -10.0287 93.612 -28.1475 -146.3454 -17.1005 -138.86 102.9421 33.9006 148.8038 -78.8201 157.4027 -87.6941 44.682 -84.2325 30.6707 163.0469 -50.9587 -172.1353 69.5936 -173.8302 64.9932 -53.2779 67.5079 -53.6688 -171.9399 57.5011 -178.0169 -62.0391 179.222 -56.296 59.6819 -61.6547 62.8273 178.8051 39.9371 154.0285 -72.6574 160.8595 -85.0491 48.265 -80.4711 33.6203 166.9344 74.8114 -102.81 -48.5341 133.8445 -166.3463 16.0323 -177.2409 3.8992 0.3911 -178.4688 177.2435 -3.2792 -0.4108 179.0664 -0.0323 -179.7056 178.8306 -0.8428 0.0713 179.845 -179.4072 0.3665 -0.3097 -179.8915 179.363 -0.2189 0.2901 179.8719 -179.4829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.448148 0.000000 1.448840 2.496631 0.000000 5.999961 6.873370 6.821096 0.000000 2.646990 3.506635 3.653719 3.479526 0.000000 1.773026 2.635500 2.627083 4.918375 1.528215 0.000000 2.631499 3.669485 3.459806 3.664708 1.550407 2.498963 0.000000 1.771150 2.631190 2.636869 5.150121 2.506133 2.693469 1.523089 0.000000 3.996345 4.966254 4.707714 2.618489 1.555863 2.550461 2.561903 3.861487 0.000000 4.730826 5.461922 5.463660 3.453612 2.532109 3.003015 3.906586 5.012084 1.518064 0.000000 5.047575 5.965349 5.839981 1.154722 2.478231 3.833756 2.952552 4.440469 1.463785 2.446283 0.000000 5.416072 5.846911 6.379037 3.707423 3.187488 3.767145 4.606189 5.642602 2.538123 1.402460 2.968480 0.000000 5.227047 6.018498 5.660747 4.577534 3.521420 3.487546 4.837122 5.818815 2.522508 1.401937 3.581118 2.427372 0.000000 6.413991 6.696767 7.322497 4.954829 4.454083 4.737670 5.935314 6.870117 3.819884 2.423732 4.293888 1.397316 2.798192 0.000000 6.255148 6.845902 6.707388 5.634681 4.698168 4.518684 6.115949 7.015049 3.810014 2.423677 4.737748 2.797845 1.398093 2.420449 0.000000 6.786060 7.154951 7.469060 5.794960 5.080662 5.056989 6.583789 7.477009 4.318639 2.800685 5.027975 2.424003 2.424320 1.398753 1.398177 0.000000 3.136559 3.565456 4.387484 3.550731 1.120527 2.166893 2.184091 2.927507 2.181461 2.766231 2.728064 2.890708 3.961744 4.130004 4.937017 5.007870 0.000000 2.424965 2.721956 3.351260 5.405625 2.187731 1.108463 3.420400 3.542992 3.051658 2.979675 4.328775 3.434208 3.399331 4.163712 4.134215 4.471351 2.357348 0.000000 2.407701 3.444648 2.664567 5.176830 2.202372 1.107922 3.077842 3.406420 2.619532 2.947537 4.039876 4.004210 3.000539 4.860899 4.076056 4.892424 3.053270 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74091 1.22758 0.97458 1.00705 1.15275 0.40567 1.79990 1.80029 1.80063 0.20845 0.20809 0.20708 0.74988 0.75439 0.76180 0.45544 0.38503 0.18910 1.13252 0.85909 0.95244 1.03588 1.21121 1.10175 1.10255 0.45241 0.36675 0.38444 1.13252 0.85909 0.95233 1.03687 1.21432 1.22846 0.97243 0.45601 0.47291 0.27865 1.16035 0.82964 0.94765 0.73067 0.83792 1.02089 0.88739 0.20445 0.15693 0.19194 1.17433 0.81410 0.72260 0.56927 0.85316 0.84808 0.91288 0.04852 0.01664 0.15268 1.17412 0.81403 0.71276 0.79328 0.85073 0.93418 0.95887 0.05893 0.16127 0.22583 1.17423 0.81423 0.71875 0.63817 0.83717 0.89763 0.94567 0.04057 0.12944 0.26785 1.17413 0.81409 0.71677 0.75457 0.92715 0.85259 0.96088 0.13512 0.06526 0.22860 1.17427 0.81393 0.72434 0.66443 0.89551 0.84687 0.91731 0.03970 0.05977 0.18171 1.17435 0.81391 0.75347 0.38275 0.84477 0.82494 0.93493 -0.01844 0.06071 -0.30257 1.17457 0.81360 0.77922 0.33134 0.80247 0.91917 0.83107 0.21803 0.15850 0.19704 1.17434 0.81399 0.75133 0.54406 0.86236 0.84295 0.93138 0.15274 0.16685 0.14500 1.17435 0.81402 0.75256 0.54188 0.86166 0.83979 0.93245 0.16161 0.17961 0.19815 1.17439 0.81410 0.75642 0.52286 0.85076 0.82479 0.94487 0.10459 0.13217 0.11170 1.17439 0.81410 0.75633 0.51868 0.85166 0.82907 0.93990 0.11668 0.15806 0.06795 1.17439 0.81413 0.75650 0.52912 0.86536 0.83718 0.91660 0.18350 0.19162 -0.02998 0.50995 0.20769 0.49793 0.19462 0.50046 0.21009 0.50864 0.21931 0.51116 0.24381 0.49929 0.20983 0.49956 0.21853 0.49989 0.23666 0.51747 0.23392 0.51968 0.23519 0.51757 0.24519 0.51787 0.24379 0.51769 0.24139 -3.4602 -0.8321 -0.2697 3.5691 -111.8387 -120.1964 -102.2575 -28.7853 -8.8644 -5.7935 -0.4078 -8.7655 9.1734 -28.7853 -8.8644 -5.7935 -155.2492 20.3449 -35.9653 -43.8713 -48.8504 -39.2118 -66.5319 -8.4767 18.4212 2.2926 -4122.5856 -1598.6815 -588.4822 -392.2745 -265.3507 -136.6891 -190.9454 -231.5252 -145.8453 -952.4414 -827.3226 -347.9456 -60.0018 -71.5135 -62.9716 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634393 0.000000 1.636393 2.854891 0.000000 6.162511 7.107590 7.101866 0.000000 2.782611 3.761056 3.903130 3.515817 0.000000 1.962956 2.958197 2.925166 4.962526 1.534379 0.000000 2.753133 3.976759 3.615689 3.686329 1.563325 2.519479 0.000000 1.960875 2.956756 2.942905 5.076447 2.519456 2.847332 1.528350 0.000000 4.200843 5.246280 5.045128 2.672536 1.572866 2.558662 2.598658 3.928677 0.000000 4.935378 5.698209 5.836831 3.545448 2.579764 3.027585 3.967234 5.096166 1.536806 0.000000 5.217831 6.213080 6.132290 1.193055 2.494412 3.851230 2.972421 4.414862 1.479615 2.495069 0.000000 5.634991 6.067441 6.782094 3.770622 3.289064 3.863531 4.713457 5.711991 2.568353 1.416910 3.005170 0.000000 5.385055 6.197783 5.991066 4.732219 3.528412 3.432601 4.866663 5.919332 2.555240 1.415483 3.674272 2.445181 0.000000 6.604283 6.850874 7.716429 5.062646 4.547020 4.816772 6.040138 6.939342 3.865257 2.452798 4.365054 1.411722 2.822590 0.000000 6.393735 6.967687 7.032581 5.816408 4.724979 4.480171 6.162314 7.112638 3.858818 2.454561 4.852209 2.825505 1.413293 2.445656 0.000000 6.942681 7.266999 7.829315 5.957655 5.143997 5.078810 6.663772 7.561327 4.373112 2.837187 5.134007 2.450146 2.448622 1.414624 1.413323 0.000000 3.168129 3.686635 4.570623 3.577859 1.107449 2.164979 2.183431 2.804028 2.181493 2.811225 2.738089 3.012502 3.964668 4.239864 4.963655 5.077849 0.000000 2.484694 2.882829 3.558251 5.510816 2.235934 1.097488 3.460912 3.637710 3.098433 3.049018 4.401350 3.604023 3.349802 4.304884 4.095833 4.520517 2.425654 0.000000 2.466631 3.694965 2.780860 5.295777 2.225881 1.100931 2.971354 3.444649 2.748778 3.201516 4.142171 4.316568 3.212859 5.194663 4.322999 5.199566 3.102288 1.825925 0.000000 3.749286 4.792078 4.664726 3.047709 2.200436 3.479447 1.104627 2.174976 2.883053 4.299680 2.674473 4.859480 5.382568 6.250607 6.667330 7.038514 2.477328 4.319731 3.981072 0.000000 3.106363 4.583245 3.460486 3.965147 2.199527 2.838413 1.107156 2.171800 2.786894 4.226339 3.233552 5.219192 4.894752 6.522748 6.268056 6.972827 3.096987 3.908994 2.868595 1.785986 0.000000 2.480689 3.519269 2.895953 5.769520 3.483046 3.689164 2.236810 1.098464 4.766143 6.024930 5.188179 6.738099 6.761867 7.980598 8.002298 8.547021 3.880496 4.543444 4.070658 2.754712 2.455841 0.000000 2.470722 2.842973 3.735501 5.275762 2.923176 3.370451 2.223805 1.100614 4.394835 5.430206 4.731006 5.784665 6.393654 6.974005 7.488456 7.744539 2.772489 3.915522 4.186311 2.512200 3.114721 1.827351 0.000000 4.345793 5.625147 4.830031 3.182324 2.181586 2.788583 2.807246 4.167976 1.109549 2.165679 2.092849 3.453729 2.623083 4.613510 4.031701 4.846603 3.082430 3.509935 2.540889 3.229742 2.540925 4.817912 4.860352 0.000000 5.721600 6.068568 7.014671 3.295981 3.279216 4.168646 4.530052 5.490246 2.777099 2.182871 2.773128 1.096909 3.441002 2.175424 3.922244 3.441739 2.727256 3.996815 4.801229 4.463004 5.193920 6.533071 5.402076 3.818704 0.000000 5.267924 6.289922 5.580153 5.043667 3.690838 3.424923 4.805696 5.862256 2.754641 2.181027 3.956689 3.441052 1.097140 3.919672 2.176423 3.440379 4.383949 3.573326 2.866896 5.424396 4.594329 6.570976 6.504033 2.366812 4.350284 0.000000 7.322767 7.388916 8.547528 5.578552 5.306715 5.652401 6.762812 7.586187 4.741181 3.443261 5.045864 2.174647 3.917845 1.095281 3.438959 2.179582 4.811355 5.069347 6.145395 6.874507 7.351169 8.658408 7.480441 5.580832 2.500075 5.014904 0.000000 6.980163 7.578026 7.422572 6.758773 5.574112 5.134547 6.953737 7.863806 4.730294 3.444462 5.781633 3.920713 2.176340 3.439885 1.095227 2.179577 5.913178 4.749273 4.795647 7.536300 6.943988 8.691379 8.315074 4.710734 5.017415 2.501273 4.346500 0.000000 7.856542 8.061263 8.725405 6.974436 6.198199 6.043929 7.732005 8.575246 5.468302 3.932454 6.199445 3.442554 3.441732 2.180987 2.179768 1.095268 6.082618 5.389958 6.150736 8.114003 8.050206 9.568501 8.721471 5.920699 4.345481 4.344988 2.512342 2.512806 0.000000 0.7210438 0.2842679 0.2340183 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 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 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= 8001 NPrTT= 40277 LenC2= 7258 LenP2D= 23888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1066.60602011412 -1066.58808241996 0.017937694154 -1066.97092442240 -0.382842002439 -1066.97590111783 -0.004976695426 -1067.10040989641 -0.124508778585 -1067.12031934642 -0.019909450003 -1067.12425379067 -0.003934444255 -1067.12437296300 -0.000119172327 -1067.12439323052 -0.000020267519 -1067.12437632044 0.000016910078 -1067.12437507086 0.000001249583 -1067.12437675642 -0.000001685566 -1067.12437675622 0.000000000206 -1067.12437678503 -0.000000028812 -1067.12437678793 -0.000000002907 -1067.12437678827 -0.000000000339 -1067.12437678831 -0.000000000033 -1067.12437678830 0.000000000010 -1067.12437679 18 1.064669272405e+03 -4.909203004724e+03 1.574400278055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.36135800e+00 -3.27392554e-01 -1.06095497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.060525036 -0.075809206 -0.031087738 0.057440142 0.133837792 -0.127859196 0.057850998 0.011051741 0.183956144 -0.016204120 -0.074083716 -0.041863870 -0.002926778 -0.006301004 -0.010434664 -0.071856074 0.002064306 0.001556508 -0.003238512 -0.018205418 -0.001948116 0.022192216 -0.064080418 -0.028028662 0.003519912 0.000928594 0.009240658 0.001504755 -0.005040211 0.005558054 0.016103840 0.063721344 0.038784762 0.002539036 -0.001629609 -0.005375312 0.001587739 -0.000042268 0.003815985 -0.002598843 0.001934191 -0.010474402 -0.004579622 0.005402387 0.009253521 -0.008113481 0.007049195 -0.000508121 0.000717955 -0.002406632 0.007851864 0.011656040 -0.001420683 -0.002044329 0.009777029 -0.004718976 0.000811421 -0.000427722 0.002798022 0.001488564 -0.001540435 0.003622049 0.000634628 -0.004203177 0.008989611 0.005503648 -0.005967351 0.009670676 0.002157422 -0.000121884 0.002747115 -0.011241185 0.001533342 -0.002885174 -0.003782951 0.002202472 -0.002272545 0.004650835 -0.001387062 0.000798060 -0.003359479 -0.001646502 0.001677630 0.003072663 -0.003288877 0.002603146 -0.000328653 0.183956144 0.035730240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1067.21108368666 -1067.21113789546 -0.000054208797 -1067.21112972057 0.000008174889 -1067.21113890982 -0.000009189250 -1067.21119882413 -0.000059914311 -1067.21119865506 0.000000169075 -1067.21119896196 -0.000000306905 -1067.21119901624 -0.000000054281 -1067.21119914067 -0.000000124428 -1067.21119914626 -0.000000005587 -1067.21119914671 -0.000000000455 -1067.21119914676 -0.000000000046 -1067.21119914678 -0.000000000018 -1067.21119914676 0.000000000015 -1067.21119915 14 1.062796484938e+03 -4.825101745241e+03 1.533875953206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.283620 -18.761350 -18.760238 -14.037168 -9.987608 -9.970489 -9.970235 -9.962433 -9.961182 -9.951591 -9.949653 -9.934857 -9.932892 -9.932287 -9.931706 -9.930888 -7.876394 -5.896370 -5.894479 -5.893093 -0.961784 -0.871998 -0.862091 -0.821797 -0.800279 -0.754518 -0.707692 -0.701992 -0.690344 -0.652935 -0.579712 -0.574898 -0.567281 -0.558516 -0.506522 -0.494835 -0.472938 -0.459997 -0.448553 -0.434137 -0.417923 -0.416563 -0.408291 -0.403313 -0.399836 -0.390685 -0.380743 -0.367143 -0.363881 -0.347425 -0.343959 -0.335996 -0.329479 -0.321455 -0.311588 -0.309128 -0.253261 -0.249791 -0.243745 -0.236620 -0.233444 -0.231044 -0.082183 -0.068954 -0.064924 -0.048378 -0.034603 -0.027267 -0.022197 0.001181 0.051652 0.058093 0.062947 0.069172 0.069278 0.087042 0.094619 0.101451 0.111932 0.115797 0.123415 0.131785 0.139094 0.145681 0.153043 0.161991 0.170165 0.182634 0.187794 0.201887 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 0.74106 1.22735 0.97790 1.00568 1.13986 0.59432 1.79758 1.79729 1.79633 0.20986 0.20934 0.20826 0.69967 0.70104 0.70103 0.50985 0.44096 0.28629 1.13288 0.85892 0.97840 1.02390 1.20943 1.02084 1.02412 0.50209 0.39411 0.41156 1.13288 0.85893 0.97748 1.02450 1.18469 1.22672 0.84377 0.48880 0.51663 0.30668 1.16045 0.82959 0.95452 0.75694 0.82411 0.99431 0.88598 0.21975 0.16866 0.20280 1.17436 0.81411 0.72508 0.57677 0.83898 0.84782 0.91875 0.03959 -0.00428 0.13484 1.17436 0.81401 0.72027 0.80036 0.75646 0.92923 0.94713 0.10331 0.16768 0.23671 1.17426 0.81423 0.72123 0.64377 0.83593 0.89387 0.94367 0.04526 0.13646 0.21847 1.17438 0.81404 0.72478 0.76447 0.92454 0.77282 0.92875 0.14658 0.10979 0.22904 1.17429 0.81394 0.72399 0.67538 0.88552 0.84001 0.92216 0.04003 0.04983 0.17164 1.17439 0.81395 0.75230 0.40586 0.83567 0.82111 0.92684 -0.00086 0.05553 -0.29540 1.17464 0.81365 0.78373 0.36010 0.78343 0.90111 0.82230 0.22705 0.15198 0.19703 1.17437 0.81401 0.75106 0.56326 0.85018 0.84268 0.92395 0.15737 0.16252 0.14172 1.17439 0.81404 0.75206 0.55662 0.85142 0.83803 0.92574 0.16004 0.17349 0.19085 1.17442 0.81413 0.75655 0.53121 0.83965 0.82492 0.93825 0.11596 0.12239 0.11032 1.17442 0.81413 0.75617 0.52906 0.84004 0.83018 0.93295 0.12417 0.15649 0.06713 1.17443 0.81416 0.75661 0.54038 0.85403 0.83820 0.90793 0.18637 0.18802 -0.02622 0.51359 0.21324 0.50436 0.19504 0.50529 0.21053 0.50705 0.21493 0.50994 0.25348 0.50442 0.20777 0.50489 0.21385 0.50647 0.23058 0.51377 0.24087 0.51589 0.24650 0.51482 0.25077 0.51499 0.24933 0.51475 0.24739 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.956333 -0.556248 -0.561084 0.002884 -0.066013 -0.649508 -0.427147 -0.589191 -0.296793 0.510593 -0.215030 -0.381127 -0.436674 -0.227818 -0.224751 -0.233896 0.273173 0.300603 0.284176 0.278021 0.236580 0.287804 0.281258 0.262943 0.245364 0.237604 0.234410 0.235671 0.237861 0.00000 -1.59752140e+00 -4.35091617e-01 -7.04018272e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0605 -1.1059 -0.1789 4.2122 -115.2399 -121.3500 -102.9471 -29.3812 -9.7561 -6.0659 -2.0609 -8.1710 10.2319 -29.3812 -9.7561 -6.0659 -181.5304 14.8044 -33.3729 -54.2991 -52.8655 -48.0470 -71.9766 -7.3276 22.6302 1.8506 -4427.1429 -1704.8800 -642.7327 -440.2440 -334.5925 -169.0982 -208.9179 -268.1330 -162.2461 -1012.5290 -886.5736 -379.6262 -69.5071 -81.2376 -71.2006 0 -1067.2111991 3.476E-9 2.075E-5 -1.5322354,-6.0749429,7.6071782,-21.844195,-7.2534042,-4.5098688 C01 [X(C12H13N1O2S1)] -1.5975214 -0.4350916 -0.0704018 @ -0.000047818 -0.000050161 0.000006183 -0.000031402 0.000086684 -0.000022177 0.000051900 -0.000040789 0.000044813 0.000004563 0.000020491 -0.000010400 -0.000052849 -0.000004120 0.000024503 0.000031771 -0.000003166 -0.000015938 0.000007847 -0.000005113 -0.000026837 -0.000004706 -0.000001216 0.000035765 0.000040097 -0.000029438 -0.000046350 -0.000019462 0.000015489 0.000022531 0.000004628 -0.000001620 0.000015540 0.000003639 0.000008693 -0.000012692 0.000008343 -0.000015550 -0.000010916 0.000007869 -0.000004813 -0.000009940 -0.000010135 0.000003890 -0.000006960 -0.000004343 -0.000000681 0.000010264 0.000013136 0.000003713 0.000000653 0.000016460 0.000011556 0.000003601 -0.000033885 0.000010035 -0.000001936 0.000003206 -0.000000974 0.000003957 0.000001048 0.000003350 0.000005782 0.000007341 0.000014369 0.000004672 0.000009005 -0.000010589 0.000000881 -0.000000294 -0.000000691 -0.000007610 0.000004161 0.000003378 -0.000004422 -0.000004674 -0.000008090 -0.000000196 0.000001119 0.000005286 -0.000002406 -0.000004901 -0.000008767 0.000001284 -0.000001662 -0.000001156 -0.000001650 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000279544 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25547.inp" -scrdir="/scratch/" chk=000279544-Freq.chk nprocshared=4 mem=3GB #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 000279544 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000251 0.000054 0.059055 0.020549 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.712174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.2180575510 194 448 194 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634393 0.000000 1.636394 2.854891 0.000000 6.162511 7.107590 7.101866 0.000000 2.782612 3.761056 3.903130 3.515817 0.000000 1.962956 2.958198 2.925166 4.962526 1.534379 0.000000 2.753134 3.976759 3.615690 3.686329 1.563326 2.519479 0.000000 1.960875 2.956756 2.942905 5.076447 2.519457 2.847333 1.528350 0.000000 4.200843 5.246281 5.045128 2.672536 1.572866 2.558662 2.598658 3.928677 0.000000 4.935377 5.698210 5.836831 3.545447 2.579763 3.027585 3.967234 5.096167 1.536806 0.000000 5.217832 6.213081 6.132291 1.193054 2.494413 3.851231 2.972421 4.414862 1.479615 2.495070 0.000000 5.634990 6.067441 6.782094 3.770622 3.289064 3.863530 4.713457 5.711991 2.568354 1.416910 3.005171 0.000000 5.385055 6.197783 5.991066 4.732218 3.528411 3.432600 4.866663 5.919332 2.555240 1.415483 3.674273 2.445181 0.000000 6.604283 6.850875 7.716429 5.062646 4.547020 4.816772 6.040138 6.939342 3.865257 2.452798 4.365054 1.411722 2.822590 0.000000 6.393736 6.967687 7.032581 5.816407 4.724979 4.480171 6.162315 7.112639 3.858818 2.454562 4.852209 2.825505 1.413293 2.445656 0.000000 6.942680 7.266999 7.829315 5.957655 5.143996 5.078810 6.663772 7.561327 4.373112 2.837188 5.134008 2.450146 2.448623 1.414624 1.413323 0.000000 3.168129 3.686636 4.570624 3.577859 1.107449 2.164980 2.183431 2.804028 2.181494 2.811226 2.738089 3.012501 3.964668 4.239864 4.963655 5.077849 0.000000 2.484694 2.882830 3.558251 5.510815 2.235933 1.097488 3.460912 3.637710 3.098433 3.049018 4.401350 3.604022 3.349802 4.304884 4.095833 4.520516 2.425654 0.000000 2.466630 3.694965 2.780860 5.295776 2.225881 1.100930 2.971355 3.444649 2.748778 3.201516 4.142171 4.316567 3.212859 5.194663 4.323000 5.199566 3.102288 1.825925 0.000000 3.749286 4.792078 4.664727 3.047709 2.200436 3.479447 1.104626 2.174976 2.883052 4.299679 2.674473 4.859479 5.382567 6.250606 6.667330 7.038513 2.477327 4.319731 3.981072 0.000000 3.106364 4.583246 3.460486 3.965146 2.199527 2.838414 1.107156 2.171800 2.786894 4.226338 3.233552 5.219191 4.894751 6.522747 6.268056 6.972827 3.096986 3.908994 2.868595 1.785986 0.000000 2.480689 3.519269 2.895953 5.769520 3.483046 3.689164 2.236810 1.098464 4.766143 6.024930 5.188179 6.738099 6.761867 7.980598 8.002299 8.547021 3.880496 4.543444 4.070657 2.754713 2.455841 0.000000 2.470722 2.842974 3.735502 5.275761 2.923177 3.370451 2.223805 1.100614 4.394835 5.430206 4.731006 5.784664 6.393654 6.974004 7.488457 7.744539 2.772488 3.915523 4.186311 2.512200 3.114721 1.827352 0.000000 4.345793 5.625148 4.830032 3.182324 2.181586 2.788583 2.807246 4.167976 1.109549 2.165678 2.092849 3.453729 2.623083 4.613510 4.031701 4.846603 3.082430 3.509935 2.540890 3.229742 2.540925 4.817912 4.860352 0.000000 5.721600 6.068568 7.014671 3.295980 3.279216 4.168646 4.530052 5.490246 2.777099 2.182871 2.773127 1.096910 3.441002 2.175424 3.922244 3.441739 2.727255 3.996814 4.801229 4.463003 5.193919 6.533071 5.402076 3.818704 0.000000 5.267924 6.289922 5.580152 5.043667 3.690837 3.424922 4.805696 5.862256 2.754641 2.181027 3.956690 3.441052 1.097141 3.919673 2.176424 3.440380 4.383949 3.573325 2.866896 5.424395 4.594329 6.570976 6.504032 2.366812 4.350284 0.000000 7.322767 7.388916 8.547528 5.578551 5.306715 5.652401 6.762812 7.586187 4.741181 3.443260 5.045863 2.174646 3.917845 1.095280 3.438958 2.179581 4.811355 5.069346 6.145394 6.874506 7.351169 8.658408 7.480440 5.580831 2.500075 5.014904 0.000000 6.980164 7.578026 7.422573 6.758773 5.574112 5.134547 6.953738 7.863806 4.730295 3.444463 5.781634 3.920713 2.176341 3.439885 1.095227 2.179578 5.913179 4.749274 4.795647 7.536300 6.943989 8.691380 8.315075 4.710735 5.017415 2.501274 4.346500 0.000000 7.856542 8.061263 8.725405 6.974436 6.198199 6.043929 7.732006 8.575246 5.468302 3.932455 6.199446 3.442554 3.441732 2.180988 2.179767 1.095268 6.082619 5.389958 6.150736 8.114002 8.050206 9.568502 8.721471 5.920700 4.345482 4.344989 2.512343 2.512806 0.000000 C12H13NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:16,14,15,12,13,7,8,11,6,10,5,9,4,2,3,1/E:(2,3)(4,5)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,8.2,10.3,13.1,14.1,15.1/rA:29SO1O1N1CCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;;;s1s5;s5;s1s7;s5;s9;s4s9;s10;s10;s12;s13;s14s15;s5;s6;s6;s7;s7;s8;s8;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7210437 0.2842679 0.2340183 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= 8001 NPrTT= 40277 LenC2= 7258 LenP2D= 23888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 9.96D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1066.65892640236 -1066.28383766521 0.375088737153 -1066.86508394644 -0.581246281232 -1066.78259952828 0.082484418158 -1067.17455578550 -0.391956257218 -1067.20100207192 -0.026446286428 -1067.20803358529 -0.007031513361 -1067.21078962331 -0.002756038029 -1067.21120266360 -0.000413040281 -1067.21132365414 -0.000120990545 -1067.21132990105 -0.000006246911 -1067.21119709621 0.000132804845 -1067.21119724554 -0.000000149333 -1067.21119720128 0.000000044261 -1067.21119739906 -0.000000197777 -1067.21119744430 -0.000000045242 -1067.21119745206 -0.000000007763 -1067.21119745260 -0.000000000545 -1067.21119745267 -0.000000000067 -1067.21119745269 -0.000000000013 -1067.21119745272 -0.000000000031 -1067.21119745 21 1.062796307346e+03 -4.825101228219e+03 1.533875665869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614078. 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= 18915 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= 9.09D-15 1.11D-09 XBig12= 2.93D+02 6.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 2.02D+02 4.31D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 7.92D-01 2.28D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 7.64D-04 4.76D-03. 67 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 1.75D-07 3.71D-05. 7 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 1.81D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 3.40D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.915 13.488 161.378 -10.622 8.791 136.245 278.496 18.742 325.145 -38.917 25.744 336.274 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1659.800S 2018-03-22T15:54:40.000+01:00 -88.28362 -18.76135 -18.76024 -14.03717 -9.98761 -9.97049 -9.97024 -9.96243 -9.96118 -9.95161 -9.94965 -9.93488 -9.93290 -9.93231 -9.93171 -9.93090 -7.87639 -5.89637 -5.89447 -5.89309 -0.96178 -0.87200 -0.86209 -0.82180 -0.80027 -0.75452 -0.70769 -0.70200 -0.69035 -0.65294 -0.57972 -0.57490 -0.56728 -0.55852 -0.50651 -0.49483 -0.47294 -0.46000 -0.44856 -0.43414 -0.41792 -0.41657 -0.40830 -0.40332 -0.39984 -0.39069 -0.38075 -0.36714 -0.36388 -0.34744 -0.34396 -0.33600 -0.32949 -0.32146 -0.31159 -0.30913 -0.25326 -0.24980 -0.24374 -0.23662 -0.23344 -0.23104 -0.08218 -0.06896 -0.06494 -0.04838 -0.03461 -0.02727 -0.02219 0.00118 0.05165 0.05809 0.06294 0.06917 0.06927 0.08704 0.09462 0.10146 0.11193 0.11579 0.12341 0.13179 0.13909 0.14568 0.15304 0.16199 0.17017 0.18264 0.18781 0.20189 0.21189 0.21591 0.22106 0.23703 0.24177 0.24894 0.25557 0.25838 0.27139 0.27629 0.28813 0.29936 0.31689 0.32193 0.32429 0.32638 0.33784 0.35049 0.35447 0.36426 0.37113 0.37799 0.38517 0.39460 0.40134 0.40292 0.41844 0.42367 0.45783 0.46290 0.47051 0.47941 0.49164 0.49641 0.52140 0.53729 0.55288 0.55514 0.58050 0.58843 0.60330 0.61808 0.61898 0.62900 0.63684 0.64137 0.67093 0.67748 0.71877 0.73108 0.74244 0.75271 0.78103 0.79388 0.80729 0.84237 0.85649 0.86783 0.89436 0.89610 0.92362 0.93451 0.94743 0.96204 0.99285 1.00400 1.02643 1.03826 1.06325 1.09230 1.09432 1.11564 1.14534 1.14725 1.19680 1.21498 1.25574 1.30178 1.31824 1.35161 1.39569 1.43123 1.48392 1.49534 5.09550 5.10420 5.12672 7.33197 22.29339 22.44205 22.51269 22.52911 22.54169 22.55068 22.60623 22.61744 22.62385 22.65163 22.66068 22.75112 31.47278 41.41672 41.42807 191.56222 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 S O O N C C C C C C C C C C C C H H H H H H H H H H H H H 0.956357 -0.556236 -0.561099 0.002896 -0.065944 -0.649510 -0.427218 -0.589224 -0.296623 0.510129 -0.215040 -0.380851 -0.436561 -0.227820 -0.224763 -0.233884 0.273167 0.300619 0.284165 0.278049 0.236585 0.287816 0.281260 0.262871 0.245347 0.237580 0.234418 0.235668 0.237845 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 S O O N C C C C C C C C C C C C 0.956357 -0.556236 -0.561099 0.002896 0.207224 -0.064726 0.087416 -0.020148 -0.033752 0.510129 -0.215040 -0.135503 -0.198981 0.006598 0.010905 0.003961 0.00000 -1.60594420e+00 3.45114869e-01 -2.19883859e-01 1.73915026e+02 1.34875321e+01 1.61378158e+02 -1.06216001e+01 8.79113848e+00 1.36245092e+02 -14.0169 -3.4838 0.0011 0.0014 0.0018 2.7976 27.7193 38.5706 45.4405 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 27.3986 38.3931 45.2479 54.8596 106.0167 110.3161 153.0989 178.4525 213.3895 247.1673 262.0063 274.2494 298.5807 327.1077 377.6596 402.7082 406.0017 427.8954 460.5451 517.7192 537.4672 573.8147 614.1502 632.8117 634.4094 706.1073 762.4979 784.9371 807.9311 819.1557 838.2619 854.8200 867.5307 922.1058 933.2059 953.9767 969.6730 979.9108 991.5168 1001.7007 1007.1162 1028.2802 1040.7111 1078.8576 1085.1283 1091.2447 1135.6632 1173.9994 1176.8103 1187.0696 1192.5809 1196.5426 1231.5574 1253.2823 1269.4681 1304.2384 1332.9800 1337.5107 1344.3218 1384.1082 1416.6132 1423.1786 1444.5039 1453.9136 1482.2676 1596.4659 1611.6489 2190.5574 2983.6066 2999.5147 3015.5578 3059.4549 3059.7994 3071.6480 3119.0736 3124.6946 3139.9664 3152.7513 3162.0627 3164.6710 3169.7897 6.8072 4.3434 4.2141 6.2397 5.5444 5.6407 4.1368 6.6611 3.3955 6.8706 3.0339 5.3947 5.2249 5.1511 4.5145 2.8060 2.7539 8.1218 6.2415 3.9776 4.6542 5.8555 6.3523 6.3835 3.3477 1.7743 1.7625 1.9784 6.0475 4.4320 1.9319 1.2492 2.4333 1.5627 2.6875 1.7935 2.5513 1.3950 6.0456 1.3867 2.5985 2.1669 2.5817 1.4271 1.5290 2.4196 1.4128 1.4637 1.0596 1.3639 1.1130 1.7620 1.4619 1.2438 1.5595 1.2436 1.3135 1.3104 1.2377 7.7594 1.1073 1.1000 2.1586 1.0924 2.2513 6.1280 6.0472 12.5817 1.0818 1.0632 1.0829 1.0585 1.0641 1.0938 1.0888 1.0879 1.0901 1.0955 1.1116 1.1103 1.1014 0.0030 0.0038 0.0051 0.0111 0.0367 0.0404 0.0571 0.1250 0.0911 0.2473 0.1227 0.2391 0.2744 0.3247 0.3794 0.2681 0.2675 0.8761 0.7800 0.6281 0.7921 1.1360 1.4117 1.5061 0.7938 0.5212 0.6037 0.7182 2.3258 1.7522 0.7998 0.5378 1.0790 0.7828 1.3790 0.9616 1.4134 0.7892 3.5018 0.8198 1.5529 1.3499 1.6474 0.9786 1.0607 1.6976 1.0736 1.1886 0.8646 1.1324 0.9326 1.4864 1.3064 1.1510 1.4808 1.2463 1.3751 1.3812 1.3179 8.7583 1.3093 1.3127 2.6538 1.3605 2.9143 9.2021 9.2543 35.5712 5.6740 5.6357 5.8020 5.8374 5.8698 6.0803 6.2408 6.2586 6.3325 6.4160 6.5485 6.5518 6.5202 10.0498 0.4482 0.4650 1.8945 4.9606 2.0190 0.3753 1.6461 0.1451 6.5673 1.5714 14.0591 9.7331 3.9465 17.0711 1.3460 5.3143 1.5733 6.5860 5.7523 9.3473 11.5992 1.8729 6.4585 35.5010 54.2865 36.6268 23.0529 80.1792 1.5272 10.5216 0.0193 11.7043 7.5893 66.5347 2.2799 6.4329 0.0517 2.3560 0.5216 2.7422 4.5682 0.3216 3.8091 15.9671 4.5732 5.3100 1.0262 0.1583 7.3701 0.3882 4.8221 2.7266 12.1978 2.2930 1.7545 6.5410 1.0639 1.7134 0.1371 14.1297 7.7933 11.3096 8.0406 15.4724 1.5928 3.5532 6.8709 3.0964 6.9346 13.5483 1.5560 2.1253 8.0343 8.2486 4.9743 5.8300 23.7661 0.6082 0.3027 17.8179 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.01 0.00 -0.24 0.17 0.16 0.10 -0.25 0.15 -0.01 0.01 0.21 0.02 0.03 -0.10 0.00 0.05 -0.18 0.01 0.03 -0.15 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