Gaussian 09 GINC-KIMIK2033 CBGUSER 000127756 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.1418 0 1 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16935.inp" -scrdir="/scratch/" chk=000127756.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 000127756 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 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 4 7 11 12 14 4 5 6 15 8 16 7 17 18 9 19 20 21 22 10 12 10 23 24 13 25 26 27 28 14 29 30 1.4777 1.4697 1.4578 1.3525 1.3476 1.5394 1.5276 1.5357 1.0974 1.5105 1.1001 1.5246 1.0952 1.0964 1.5235 1.0967 1.0979 1.0977 1.0949 1.4033 1.3955 1.5058 1.0972 1.0966 1.3995 1.0956 1.0939 1.0962 1.0862 1.3843 1.0853 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 4 4 7 12 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 17 3 3 3 9 9 19 1 1 1 5 5 21 4 4 10 6 6 6 10 10 23 8 8 9 1 1 1 25 25 26 2 2 8 10 10 14 2 2 13 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 11 11 14 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 10 12 12 10 23 24 23 24 24 9 13 13 25 26 27 26 27 27 8 28 28 14 29 29 13 30 30 105.6721 114.8499 110.7857 116.2822 103.5498 111.8551 111.0277 110.8899 110.4771 108.9746 100.8424 115.2434 110.4895 112.6247 108.2114 109.0543 105.1966 112.5356 109.9529 111.906 109.5719 107.6645 110.626 110.1935 110.6681 109.3913 109.3692 106.4982 105.6197 112.0393 110.7734 109.0551 111.2837 108.0835 122.6511 120.5052 116.8318 112.9621 109.3254 108.7583 108.1037 110.0067 107.5411 121.7326 119.3613 118.7793 112.3626 111.0879 110.3544 108.7267 108.126 105.9329 124.9951 114.0564 120.9477 118.6037 121.1813 120.2112 123.9125 115.2895 120.7952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 14 14 12 12 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 1 1 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 12 12 4 4 10 10 6 6 23 23 24 24 8 8 9 9 10 10 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 3 8 16 3 8 16 5 21 22 5 21 22 25 26 27 25 26 27 8 28 13 30 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 12 10 12 10 12 1 21 22 1 21 22 1 21 22 10 23 24 10 23 24 10 23 24 9 13 9 13 2 28 2 28 8 13 8 13 8 13 14 29 14 29 2 30 2 30 -43.6951 -165.2518 70.5891 -166.1148 72.3285 -51.8306 31.2862 -87.3273 151.8943 156.2704 37.6568 -83.1215 52.9425 -69.1123 173.7023 -66.6752 171.27 54.0846 0.7543 -178.9284 0.3377 179.723 38.9439 162.3274 -77.0455 -80.5181 42.8654 163.4925 157.5096 -79.1069 41.5203 -20.6146 -142.7063 97.2839 99.5072 -22.5845 -142.5943 -139.5606 98.3477 -21.6621 -60.5271 178.3798 60.8542 -175.5686 63.3383 -54.1872 62.6156 -58.4774 -176.003 99.9444 -81.3436 -15.0044 163.7076 -135.1468 43.5652 -5.6221 114.9609 -125.8963 116.8765 -122.5406 -3.3978 -123.7778 -3.1949 115.9479 47.9363 -72.4758 170.369 169.5036 49.0916 -68.0637 -74.2095 165.3785 48.2233 3.7402 179.5947 -175.0162 0.8383 179.8788 -0.459 -1.3365 178.3256 -20.4752 163.6469 100.6322 -75.2457 -142.2073 41.9148 0.1173 -179.1837 176.0949 -3.2062 -0.7561 179.8909 178.5519 -0.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6487 LenP2D= 22510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.36D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00503 0.00657 0.00875 0.01149 0.01362 0.01671 0.01734 0.02194 0.02207 0.02264 0.02324 0.02367 0.02566 0.03183 0.03459 0.03630 0.04363 0.04542 0.04897 0.04941 0.05195 0.05414 0.05794 0.05847 0.06208 0.06470 0.07113 0.07168 0.07580 0.07593 0.08065 0.08205 0.08592 0.09533 0.10236 0.10547 0.12041 0.14895 0.15323 0.15789 0.15979 0.16005 0.16013 0.16113 0.16140 0.18815 0.20342 0.22191 0.22542 0.23410 0.24597 0.25429 0.27684 0.28226 0.29070 0.29834 0.31019 0.31472 0.32461 0.33568 0.33737 0.33891 0.33949 0.33995 0.34003 0.34050 0.34089 0.34117 0.34134 0.34209 0.34349 0.34469 0.34785 0.35271 0.35406 0.35579 0.37414 0.41341 0.43183 0.45920 0.48834 0.53433 0.54343 RFO step: Lambda=-5.21424126D-08. 1 2 0.00034350 0.00000014 0.00000062 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.83222 2.81083 2.77593 2.57877 2.58475 2.93744 2.94950 2.92277 2.09204 2.87530 2.12413 2.94589 2.08677 2.08641 2.91308 2.09183 2.09019 2.11691 2.08806 2.68864 2.68155 2.87439 2.09939 2.09156 2.67827 2.11816 2.08393 2.08797 2.07409 2.66427 2.07173 2.07129 1.82602 2.04325 1.98941 2.03192 1.80203 1.91837 1.92683 1.94925 1.95242 1.91259 1.76268 1.99667 1.91612 1.99574 1.90550 1.88375 1.83051 1.92805 1.94737 1.95079 1.93255 1.87576 1.95325 1.91381 1.88352 1.91663 1.91421 1.88075 1.82918 1.94061 1.92180 1.91848 1.97729 1.87746 2.12953 2.09638 2.05667 1.96943 1.91060 1.92847 1.88438 1.91595 1.85069 2.11929 2.05494 2.10773 1.97610 1.92605 1.90569 1.88996 1.88173 1.88155 2.17883 2.01206 2.09224 2.09424 2.09801 2.09091 2.14868 2.02241 2.11202 -0.82023 -2.97256 1.19010 -3.04095 1.08991 -1.03062 0.62833 -1.44361 2.76044 2.88176 0.80982 -1.26932 1.04277 -1.07881 3.13926 -1.09572 3.06589 1.00077 0.01307 -3.11602 0.02335 -3.13108 0.67997 2.83294 -1.33826 -1.40180 0.75117 2.86315 2.76949 -1.36072 0.75126 -0.30758 -2.41221 1.78551 1.75274 -0.35189 -2.43736 -2.37941 1.79915 -0.28632 -1.05258 3.09928 1.05514 -3.04185 1.11001 -0.93413 1.06786 -1.06348 -3.10762 1.74889 -1.43111 -0.27210 2.83108 -2.39607 0.70711 -0.18178 1.90504 -2.27729 1.90773 -2.28863 -0.18778 -2.28472 -0.19789 1.90296 0.83934 -1.25958 2.99171 2.96905 0.87014 -1.16176 -1.25046 2.93381 0.90191 0.05709 -3.13735 -3.04693 0.04182 3.13232 -0.02232 -0.04611 3.08245 -0.33897 2.85705 1.77491 -1.31225 -2.49828 0.69774 -0.00933 3.13827 3.07979 -0.05579 -0.02513 3.12995 3.11048 -0.01763 0.00003 0.00008 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00024 0.00012 -0.00004 0.00004 -0.00006 0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00008 0.00001 -0.00002 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0.00025 -0.00009 -0.00009 -0.00020 -0.00002 -0.00002 -0.00012 -0.00009 -0.00009 -0.00019 0.00008 0.00016 0.00011 0.00019 -0.00013 -0.00004 -0.00031 -0.00037 -0.00012 -0.00039 -0.00045 -0.00020 -0.00031 -0.00038 -0.00013 0.00010 0.00008 0.00013 0.00017 0.00015 0.00020 0.00028 0.00026 0.00030 -0.00016 0.00003 -0.00024 -0.00005 -0.00008 0.00012 0.00000 0.00020 0.00003 -0.00016 0.00008 -0.00011 0.00001 -0.00018 0.00006 -0.00004 0.00025 0.00014 -0.00002 -0.00015 0.00009 -0.00005 0.00014 0.00015 0.00004 0.00002 0.00005 -0.00006 0.00007 0.00003 -0.00002 -0.00001 -0.00005 -0.00009 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00004 -0.00010 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00006 -0.00001 0.00000 -0.00007 -0.00005 -0.00011 0.00003 0.00008 -0.00005 0.00002 -0.00001 0.00004 -0.00007 -0.00007 0.00001 -0.00013 0.00007 0.00001 0.00010 -0.00002 0.00003 0.00003 0.00004 -0.00003 -0.00005 0.00005 -0.00005 -0.00011 0.00004 0.00004 0.00004 -0.00003 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-0.00039 -0.00063 -0.00004 0.00008 -0.00015 0.00019 0.00001 -0.00009 0.00025 0.00005 -0.00005 0.00029 0.00007 -0.00003 0.00031 0.00035 0.00036 0.00036 0.00023 0.00024 0.00023 0.00031 0.00032 0.00032 0.00004 0.00000 -0.00006 0.00005 0.00000 -0.00005 -0.00002 -0.00006 -0.00011 -0.00013 0.00013 -0.00006 0.00019 -0.00043 -0.00017 -0.00060 -0.00077 -0.00049 -0.00064 -0.00081 -0.00052 -0.00063 -0.00080 -0.00051 0.00016 0.00014 0.00025 0.00022 0.00020 0.00031 0.00042 0.00040 0.00051 0.00013 0.00013 -0.00012 -0.00012 -0.00007 -0.00019 0.00017 0.00005 -0.00019 -0.00018 -0.00015 -0.00014 -0.00031 -0.00031 -0.00005 0.00001 -0.00006 0.00001 0.00020 -0.00016 0.00013 -0.00022 2.83242 2.81122 2.77608 2.57875 2.58484 2.93733 2.94960 2.92284 2.09201 2.87529 2.12412 2.94571 2.08678 2.08639 2.91303 2.09180 2.09017 2.11685 2.08802 2.68866 2.68150 2.87428 2.09942 2.09158 2.67826 2.11818 2.08392 2.08793 2.07409 2.66418 2.07174 2.07127 1.82579 2.04297 1.98924 2.03189 1.80209 1.91824 1.92683 1.94924 1.95245 1.91264 1.76261 1.99656 1.91588 1.99589 1.90565 1.88385 1.83054 1.92801 1.94738 1.95079 1.93253 1.87578 1.95326 1.91385 1.88328 1.91663 1.91425 1.88089 1.82908 1.94052 1.92171 1.91847 1.97739 1.87763 2.12948 2.09640 2.05671 1.96947 1.91062 1.92854 1.88436 1.91595 1.85056 2.11923 2.05489 2.10784 1.97604 1.92598 1.90556 1.88995 1.88172 1.88184 2.17883 2.01218 2.09211 2.09429 2.09805 2.09083 2.14868 2.02241 2.11203 -0.82055 -2.97296 1.18982 -3.04065 1.09013 -1.03028 0.62890 -1.44292 2.76102 2.88166 0.80984 -1.26940 1.04157 -1.07991 3.13792 -1.09620 3.06550 1.00015 0.01303 -3.11595 0.02320 -3.13089 0.67998 2.83285 -1.33801 -1.40175 0.75111 2.86344 2.76956 -1.36076 0.75157 -0.30722 -2.41184 1.78587 1.75297 -0.35165 -2.43713 -2.37910 1.79947 -0.28601 -1.05254 3.09928 1.05508 -3.04180 1.11001 -0.93419 1.06784 -1.06353 -3.10773 1.74877 -1.43098 -0.27216 2.83128 -2.39650 0.70694 -0.18239 1.90427 -2.27778 1.90709 -2.28944 -0.18831 -2.28534 -0.19869 1.90245 0.83950 -1.25944 2.99196 2.96927 0.87034 -1.16145 -1.25004 2.93421 0.90242 0.05722 -3.13721 -3.04705 0.04170 3.13225 -0.02250 -0.04593 3.08250 -0.33916 2.85687 1.77476 -1.31240 -2.49859 0.69744 -0.00938 3.13829 3.07973 -0.05579 -0.02493 3.12979 3.11062 -0.01785 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000011 0.002017 0.000344 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.303916e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 13 13 14 4 7 11 12 14 4 5 6 15 8 16 7 17 18 9 19 20 21 22 10 12 10 23 24 13 25 26 27 28 14 29 30 1.4987 1.4874 1.469 1.3646 1.3678 1.5544 1.5608 1.5467 1.1071 1.5215 1.124 1.5589 1.1043 1.1041 1.5415 1.1069 1.1061 1.1202 1.105 1.4228 1.419 1.5211 1.1109 1.1068 1.4173 1.1209 1.1028 1.1049 1.0976 1.4099 1.0963 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 4 7 12 4 4 4 5 5 6 1 1 1 3 3 8 3 3 3 7 7 17 3 3 3 9 9 19 1 1 1 5 5 21 4 4 10 6 6 6 10 10 23 8 8 9 1 1 1 25 25 26 2 2 8 10 10 14 2 2 13 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 7 11 11 14 5 6 15 6 15 15 3 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 5 21 22 21 22 22 10 12 12 10 23 24 23 24 24 9 13 13 25 26 27 26 27 27 8 28 28 14 29 29 13 30 30 104.623 117.0696 113.9849 116.4203 103.2486 109.9147 110.3994 111.6839 111.8657 109.5831 100.9944 114.4008 109.7853 114.3477 109.1771 107.9306 104.8808 110.4694 111.576 111.772 110.7268 107.473 111.9128 109.6533 107.9176 109.8148 109.6764 107.7592 104.8046 111.1886 110.111 109.9209 113.2902 107.5705 122.0129 120.1138 117.8382 112.8398 109.4694 110.4933 107.9671 109.7756 106.0369 121.4266 117.7391 120.7639 113.2224 110.3544 109.1879 108.2867 107.8151 107.8051 124.8376 115.2823 119.8763 119.9914 120.2074 119.8003 123.1105 115.8754 121.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 11 11 11 4 4 4 11 11 11 4 4 4 7 7 7 14 14 12 12 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 1 1 3 3 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 12 12 4 4 10 10 6 6 23 23 24 24 8 8 9 9 10 10 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 11 11 11 11 11 11 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 3 8 16 3 8 16 5 21 22 5 21 22 25 26 27 25 26 27 8 28 13 30 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 9 19 20 9 19 20 9 19 20 10 12 10 12 10 12 1 21 22 1 21 22 1 21 22 10 23 24 10 23 24 10 23 24 9 13 9 13 2 28 2 28 8 13 8 13 8 13 14 29 14 29 2 30 2 -46.9956 -170.3151 68.1875 -174.2334 62.4471 -59.0503 36.0008 -82.7125 158.1614 165.1126 46.3993 -72.7267 59.7461 -61.8113 179.8663 -62.78 175.6626 57.3401 0.7487 -178.5349 1.3381 -179.3977 38.9594 162.3154 -76.6767 -80.3174 43.0386 164.0465 158.6801 -77.9638 43.0441 -17.6228 -138.2093 102.3021 100.4246 -20.1619 -139.6506 -136.33 103.0835 -16.4052 -60.3082 177.5755 60.4549 -174.2851 63.5986 -53.522 61.1836 -60.9327 -178.0533 100.2041 -81.9965 -15.5902 162.2091 -137.2848 40.5145 -10.4153 109.1507 -130.4793 109.305 -131.129 -10.759 -130.9045 -11.3385 109.0315 48.0904 -72.1685 171.4123 170.1142 49.8553 -66.5639 -71.6461 168.095 51.6758 3.271 -179.7567 -174.5763 2.3961 179.4685 -1.2786 -2.6416 176.6113 -19.4218 163.6968 101.6949 -75.1865 -143.1409 39.9776 -0.5343 179.8099 176.4591 -3.1966 -1.4397 179.3327 178.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.536942 0.000000 2.325796 4.960032 0.000000 1.477723 3.799552 1.539425 0.000000 2.385602 6.174904 1.527614 2.409434 0.000000 3.027249 5.143232 1.535738 2.547250 2.522924 0.000000 1.469748 5.914173 2.424642 2.348874 1.524566 3.323469 0.000000 2.523747 2.437500 2.537851 1.510546 3.773339 2.882784 3.735489 0.000000 3.831965 4.311467 2.515517 3.011358 3.869990 1.523473 4.533124 2.541477 0.000000 3.482143 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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|30 H 1S|2S 1.15942 0.83078 0.83597 0.75879 0.91152 0.96952 1.13397 0.09799 0.10446 0.28183 1.15975 0.83033 0.89116 0.73198 1.00550 1.08556 0.84165 0.00727 0.18006 0.25306 1.17429 0.81404 0.72481 0.56251 0.86085 0.87201 0.90347 0.03277 0.03732 0.17090 1.17431 0.81391 0.72620 0.66244 0.87269 0.88850 0.86086 0.03128 0.11129 0.09379 1.17423 0.81416 0.72350 0.62384 0.88718 0.88740 0.91656 0.13178 0.14096 0.22542 1.17425 0.81417 0.72309 0.63258 0.86817 0.90576 0.90690 0.10263 0.17823 0.17821 1.17429 0.81416 0.73485 0.59575 0.81869 0.90294 0.93354 0.08576 0.11174 0.23748 1.17430 0.81375 0.75449 0.39876 0.91550 0.91802 0.79164 -0.15721 -0.14510 0.17090 1.17420 0.81414 0.72357 0.63910 0.88872 0.88846 0.92846 0.10613 0.16509 0.23443 1.17438 0.81380 0.76060 0.39020 0.93200 0.91104 0.75011 -0.13539 -0.06918 0.17145 1.17422 0.81429 0.73541 0.68877 0.96022 0.80481 0.94501 0.24828 0.09603 0.21139 1.17436 0.81398 0.76252 0.53630 0.88179 0.95135 0.77942 0.17216 0.23977 0.23174 1.17430 0.81397 0.75073 0.52926 0.93040 0.93311 0.79163 0.01650 0.15163 0.24550 1.17437 0.81412 0.76799 0.48463 0.96187 0.88105 0.76727 0.17147 0.14817 0.20764 0.52283 0.23321 0.52147 0.25360 0.51953 0.24795 0.52040 0.25075 0.51963 0.26702 0.51488 0.23618 0.52230 0.28153 0.52212 0.24785 0.51578 0.24979 0.51683 0.25456 0.51793 0.29201 0.51811 0.22429 0.51665 0.25221 0.52430 0.21039 0.51897 0.23990 0.52315 0.23306 2.6216 -2.2282 0.3742 3.4609 -84.7372 -81.2179 -85.0783 8.9079 3.6002 0.4107 -1.0594 2.4599 -1.4005 8.9079 3.6002 0.4107 -9.0659 -9.6867 3.6922 6.8557 -26.8831 -11.3630 -1.9096 -1.5401 -3.6557 -0.1577 -2235.1648 -1081.8640 -241.3793 72.9369 25.0672 22.6021 -3.6941 -3.2260 -2.8460 -600.9519 -426.8860 -213.7282 -4.9021 2.1763 -0.5892 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568037 0.000000 2.356075 5.035153 0.000000 1.498746 3.835133 1.554428 0.000000 2.414038 6.254139 1.560809 2.442214 0.000000 3.026977 5.208277 1.546662 2.538944 2.571420 0.000000 1.487427 5.945028 2.473051 2.363106 1.558896 3.396059 0.000000 2.538797 2.467425 2.584861 1.521544 3.832944 2.902718 3.766603 0.000000 3.847703 4.385788 2.558917 3.023357 3.944556 1.541534 4.614352 2.568008 0.000000 3.504612 2.866811 2.945569 2.575759 4.385004 2.551514 4.639798 1.422769 1.521060 0.000000 1.468957 4.431827 3.752426 2.531372 3.761278 4.398842 2.479240 3.125812 4.982037 4.279466 0.000000 3.322754 1.364627 3.883885 2.548572 4.989513 4.318567 4.638442 1.419015 3.845468 2.433817 3.295716 0.000000 4.706778 2.442415 4.355078 3.849834 5.799020 3.861732 5.962493 2.431063 2.554931 1.417281 5.208487 2.745586 0.000000 5.100939 1.367793 5.188136 4.304261 6.559852 4.987694 6.473074 2.784540 3.846501 2.448280 5.232595 2.322519 1.409869 0.000000 3.322825 5.274579 1.107060 2.200334 2.224582 2.183014 3.346350 2.998492 2.812538 3.249945 4.620037 4.196301 4.559460 5.391100 0.000000 2.156433 4.036635 2.197182 1.124040 2.810076 3.495055 2.672589 2.152122 3.928679 3.371789 2.810246 2.703425 4.513931 4.743331 2.434668 0.000000 3.100070 7.004008 2.204772 3.316415 1.104271 2.585916 2.219592 4.552358 4.111479 4.847107 4.462789 5.808565 6.246193 7.155851 2.858903 3.857149 0.000000 3.241383 6.853579 2.218675 3.066278 1.104078 3.436830 2.206221 4.502145 4.712597 5.135940 4.440687 5.556742 6.536841 7.241934 2.397106 3.052642 1.780604 0.000000 3.935080 6.245323 2.183835 3.501684 2.841476 1.106948 3.976100 3.965098 2.181407 3.494547 5.361171 5.383682 4.711303 5.933340 2.522359 4.343251 2.500360 3.550148 0.000000 2.677283 5.340430 2.160600 2.750582 2.732355 1.106082 3.132494 3.131203 2.178982 2.898651 3.948824 4.456633 4.123152 5.165015 3.080304 3.822112 2.594012 3.778498 1.787641 0.000000 2.161443 6.254609 3.147895 2.822373 2.207956 4.333411 1.120223 4.263894 5.463912 5.334857 2.675087 4.903660 6.618071 6.966877 3.788436 2.671240 3.017448 2.340504 4.903502 4.198710 0.000000 2.136254 6.701503 3.322193 3.319088 2.239015 3.906331 1.104951 4.590382 5.214827 5.344960 2.850354 5.453718 6.631752 7.177660 4.267091 3.743947 2.412988 2.911247 4.368522 3.378975 1.795312 0.000000 4.633840 4.804228 2.903593 3.565929 4.345517 2.179940 5.253173 3.146420 1.110947 2.142509 5.808096 4.333364 2.939926 4.210872 2.717845 4.259094 4.538709 4.908569 2.450656 3.087786 6.000546 5.952427 0.000000 4.555266 4.889518 3.515257 3.968658 4.745620 2.189977 5.353726 3.396754 1.106805 2.162831 5.615916 4.559939 2.736942 4.116120 3.852094 4.947666 4.717405 5.593480 2.571024 2.473276 6.295975 5.790214 1.771607 0.000000 2.170867 4.636673 4.163851 2.860125 4.096455 5.099482 2.820515 3.548796 5.665837 4.875615 1.120882 3.459815 5.777857 5.641345 4.853984 2.678067 4.955126 4.527060 6.038297 4.820466 2.553101 3.345279 6.360584 6.421619 0.000000 2.121518 3.625997 4.180949 2.823203 4.526746 4.595755 3.428642 2.836247 4.851748 3.902621 1.102770 2.708515 4.578637 4.428047 5.010699 3.209652 5.196266 5.276839 5.645653 4.135644 3.724409 3.801975 5.721537 5.385365 1.802268 0.000000 2.108447 5.376267 4.453896 3.460667 4.167124 4.959207 2.709776 4.112809 5.691614 5.131917 1.104907 4.328632 6.049482 6.114896 5.412051 3.802515 4.682647 4.878483 5.833188 4.313685 2.928564 2.637351 6.592763 6.205530 1.798612 1.783839 0.000000 3.338235 2.084746 4.244072 2.753476 5.100363 4.966699 4.532276 2.184004 4.742094 3.434636 2.980919 1.097561 3.842240 3.298354 4.554104 2.537787 6.027598 5.543198 6.022609 5.060583 4.556051 5.366612 5.211380 5.526779 2.807668 2.520510 4.028531 0.000000 5.578633 3.420030 5.007003 4.753105 6.464976 4.242491 6.768124 3.433973 2.771025 2.184971 6.171557 3.841077 1.096312 2.173925 5.155364 5.477314 6.774391 7.222105 4.913595 4.524691 7.504587 7.375652 3.003446 2.577720 6.808776 5.548479 6.947304 4.937086 0.000000 6.156685 2.093038 6.263045 5.399027 7.648375 5.979842 7.550315 3.880152 4.738500 3.448768 6.195520 3.300797 2.186640 1.096081 6.430656 5.808607 8.219700 8.332367 6.881162 6.138393 8.039495 8.227109 5.030098 4.851123 6.589665 5.312673 7.034884 4.169852 2.519483 0.000000 1.2289642 0.5767851 0.4294607 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6484 LenP2D= 22419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.340849746259 -575.424448572315 -0.083598826056 -575.557314233546 -0.132865661231 -575.560404449779 -0.003090216233 -575.566732158064 -0.006327708285 -575.567336693240 -0.000604535176 -575.567375727421 -0.000039034182 -575.567378891175 -0.000003163754 -575.567400070254 -0.000021179078 -575.567400113768 -0.000000043514 -575.567400256876 -0.000000143108 -575.567400343933 -0.000000087057 -575.567400346426 -0.000000002493 -575.567400346551 -0.000000000125 -575.567400346593 -0.000000000042 -575.567400346594 -0.000000000001 -575.567400347 16 5.734882784032e+02 -3.165763407993e+03 1.102535225303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03141128e+00 -8.76644225e-01 1.47239587e-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 30 7 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 1 1 1 -0.001791328 0.008312212 -0.007186931 -0.003226117 0.012769184 0.003792846 0.000816300 -0.011012870 -0.001543795 -0.002688279 -0.015841470 -0.004435977 0.010423408 -0.004681394 0.009407011 -0.002285104 0.000789685 0.001356068 0.006825757 -0.003587873 -0.007563758 0.007523836 0.003270413 -0.001077617 0.002993502 -0.000903133 -0.005299446 0.005618295 -0.016814304 -0.002179530 -0.006868707 0.001423439 -0.013625960 -0.002328828 0.014701618 0.003512900 0.001813331 -0.005307335 -0.001334879 -0.019939066 0.003911261 -0.002461148 -0.003933715 -0.002429194 0.005265832 0.000464324 0.008573816 0.011494942 0.001035257 -0.005413550 -0.001648180 0.004692497 -0.001667821 0.004244605 0.004387484 -0.005152096 0.002219680 0.002192641 0.005631750 -0.003023327 0.004448470 0.010781442 0.005847180 0.002858070 0.003791482 -0.006347184 -0.002405302 -0.005685497 0.005478069 -0.005259221 -0.004552293 -0.003112452 0.002220796 0.008263463 0.012429986 -0.007085426 0.000801277 -0.000338358 0.005031594 0.000603830 -0.003183465 0.005006293 0.005757544 0.003226541 -0.002142766 -0.005951394 -0.002216571 -0.008397997 -0.000382191 -0.001697083 0.019939066 0.006404681 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.576794529398 -575.576826033936 -0.000031504538 -575.576825030957 0.000001002979 -575.576826417133 -0.000001386176 -575.576826430069 -0.000000012936 -575.576826435201 -0.000000005132 -575.576826435454 -0.000000000253 -575.576826435459 -0.000000000005 -575.576826435457 0.000000000003 -575.576826435 9 5.726203498524e+02 -3.145072375029e+03 1.092744619150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.990806 -13.987923 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15945 0.83082 0.83411 0.76128 0.89580 0.98696 1.11587 0.09353 0.14642 0.27769 1.15980 0.83030 0.89218 0.74912 0.99201 1.07694 0.84219 0.01217 0.20002 0.25108 1.17435 0.81406 0.72438 0.57588 0.84852 0.86356 0.89759 0.03948 0.04528 0.15478 1.17437 0.81393 0.72407 0.68123 0.86337 0.87889 0.84973 0.02206 0.11470 0.09696 1.17430 0.81419 0.72275 0.64568 0.87399 0.87059 0.91332 0.13668 0.13200 0.21015 1.17428 0.81419 0.72248 0.64465 0.85763 0.90433 0.90069 0.10534 0.17894 0.16966 1.17437 0.81419 0.73356 0.61945 0.80849 0.88880 0.92102 0.08777 0.11737 0.23482 1.17435 0.81378 0.75197 0.44356 0.90692 0.90504 0.78598 -0.14617 -0.12974 0.16673 1.17424 0.81416 0.72156 0.66264 0.87967 0.87988 0.92260 0.11224 0.16158 0.22415 1.17443 0.81384 0.75935 0.41694 0.92073 0.89999 0.74752 -0.13808 -0.08056 0.17059 1.17427 0.81434 0.73328 0.69831 0.95247 0.80243 0.93047 0.23278 0.10282 0.21083 1.17440 0.81401 0.76167 0.54837 0.87271 0.93446 0.78100 0.16613 0.22653 0.23500 1.17435 0.81400 0.74976 0.55284 0.91890 0.92025 0.78797 0.02256 0.14694 0.24953 1.17443 0.81416 0.76745 0.50329 0.94911 0.86630 0.76486 0.16151 0.14495 0.20937 0.51803 0.25047 0.51189 0.27856 0.51556 0.25914 0.51589 0.26119 0.51516 0.27675 0.51019 0.24560 0.51280 0.30166 0.51734 0.25599 0.50972 0.26372 0.51202 0.26224 0.50823 0.30964 0.51354 0.22961 0.51294 0.26219 0.51842 0.22264 0.51443 0.25378 0.51703 0.24427 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N 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 H H H -0.101920 -0.005819 -0.137871 -0.219316 -0.493644 -0.472199 -0.399846 0.327587 -0.552720 0.315244 -0.652014 -0.514276 -0.337099 -0.355434 0.231494 0.209551 0.225299 0.222924 0.208080 0.244211 0.185536 0.226665 0.226556 0.225733 0.182123 0.256846 0.224872 0.258939 0.231790 0.238706 0.00000 9.69619364e-01 -8.82156953e-01 5.63900242e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4645 -2.2422 0.1433 3.3350 -84.5303 -81.8915 -85.2553 8.8020 4.0263 -0.0161 -0.6380 2.0009 -1.3629 8.8020 4.0263 -0.0161 -13.5270 -12.6044 0.3493 6.7383 -26.5736 -13.9758 -1.7581 -0.9700 -4.7085 -0.5666 -2255.4423 -1099.3256 -261.3812 82.7415 27.6456 40.6162 -1.7642 -8.0227 -4.2053 -612.7280 -436.8151 -217.9667 -9.0640 2.6167 6.6063 0 -575.5768264 4.363E-9 2.772E-5 -0.4743166,1.4875982,-1.0132816,6.5440453,2.9934254,-0.0119975 C01 [X(C12H16N2)] 0.9696194 -0.882157 0.05639 @ -0.000061146 -0.000012720 -0.000080477 0.000024110 0.000028775 0.000011061 0.000008794 0.000041377 0.000017058 -0.000044965 -0.000063023 0.000064606 0.000007963 0.000034357 -0.000019428 -0.000018841 -0.000034118 -0.000032752 0.000121635 -0.000025609 0.000045531 -0.000006688 0.000039745 0.000019405 0.000022598 0.000057809 0.000003349 -0.000002777 -0.000050795 -0.000016088 -0.000017991 0.000033757 -0.000029035 -0.000006748 -0.000008694 -0.000014825 0.000003360 0.000047557 0.000008484 -0.000012176 -0.000072287 0.000000217 0.000001859 0.000007257 -0.000007028 0.000012078 0.000013604 -0.000019418 0.000001603 -0.000004482 -0.000000892 -0.000001174 0.000006061 -0.000006520 -0.000009794 0.000004744 0.000007944 -0.000001506 0.000012925 0.000020644 -0.000013991 -0.000014734 -0.000009934 -0.000012345 -0.000002749 -0.000005860 -0.000006816 -0.000006064 0.000007315 -0.000010137 -0.000013821 0.000008719 -0.000000388 0.000003480 -0.000001482 -0.000002971 -0.000010099 0.000012257 0.000011220 -0.000012538 0.000012613 0.000017545 -0.000004579 0.000000341 -0.000009988 0.000002105 0.000006275 0.000007676 0.000002757 -0.000002081 172.1418 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000127756 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17522.inp" -scrdir="/scratch/" chk=000127756-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 000127756 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 14 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 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000116 0.000028 0.002670 0.000967 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.783930e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.1305258169 172 400 172 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568038 0.000000 2.356076 5.035153 0.000000 1.498747 3.835134 1.554428 0.000000 2.414038 6.254139 1.560810 2.442214 0.000000 3.026977 5.208278 1.546662 2.538945 2.571421 0.000000 1.487427 5.945028 2.473052 2.363106 1.558895 3.396059 0.000000 2.538797 2.467425 2.584860 1.521544 3.832943 2.902719 3.766603 0.000000 3.847704 4.385788 2.558917 3.023358 3.944555 1.541534 4.614352 2.568008 0.000000 3.504613 2.866811 2.945569 2.575760 4.385004 2.551514 4.639799 1.422770 1.521060 0.000000 1.468956 4.431828 3.752426 2.531372 3.761277 4.398842 2.479240 3.125812 4.982038 4.279467 0.000000 3.322754 1.364628 3.883884 2.548572 4.989513 4.318567 4.638442 1.419015 3.845469 2.433817 3.295716 0.000000 4.706778 2.442415 4.355078 3.849834 5.799020 3.861733 5.962493 2.431063 2.554931 1.417281 5.208488 2.745586 0.000000 5.100940 1.367792 5.188136 4.304262 6.559852 4.987695 6.473074 2.784540 3.846501 2.448280 5.232596 2.322519 1.409869 0.000000 3.322826 5.274580 1.107060 2.200335 2.224582 2.183014 3.346350 2.998492 2.812538 3.249946 4.620038 4.196301 4.559461 5.391101 0.000000 2.156434 4.036636 2.197183 1.124040 2.810076 3.495056 2.672589 2.152122 3.928679 3.371789 2.810246 2.703425 4.513931 4.743331 2.434668 0.000000 3.100071 7.004008 2.204773 3.316415 1.104272 2.585916 2.219593 4.552359 4.111479 4.847107 4.462789 5.808565 6.246193 7.155852 2.858903 3.857150 0.000000 3.241383 6.853580 2.218676 3.066278 1.104079 3.436830 2.206221 4.502145 4.712598 5.135941 4.440687 5.556742 6.536842 7.241935 2.397106 3.052643 1.780605 0.000000 3.935081 6.245324 2.183835 3.501684 2.841477 1.106948 3.976101 3.965098 2.181407 3.494547 5.361171 5.383683 4.711304 5.933340 2.522359 4.343251 2.500360 3.550149 0.000000 2.677284 5.340430 2.160600 2.750581 2.732355 1.106082 3.132494 3.131203 2.178981 2.898651 3.948825 4.456633 4.123152 5.165014 3.080304 3.822112 2.594013 3.778498 1.787641 0.000000 2.161443 6.254610 3.147895 2.822373 2.207956 4.333411 1.120223 4.263894 5.463912 5.334857 2.675087 4.903660 6.618071 6.966877 3.788436 2.671240 3.017448 2.340504 4.903503 4.198710 0.000000 2.136254 6.701503 3.322193 3.319088 2.239014 3.906331 1.104951 4.590382 5.214826 5.344960 2.850355 5.453718 6.631752 7.177660 4.267091 3.743948 2.412988 2.911247 4.368522 3.378975 1.795312 0.000000 4.633841 4.804229 2.903592 3.565930 4.345517 2.179940 5.253174 3.146421 1.110948 2.142510 5.808097 4.333364 2.939927 4.210873 2.717844 4.259094 4.538709 4.908569 2.450656 3.087786 6.000547 5.952427 0.000000 4.555267 4.889518 3.515257 3.968659 4.745620 2.189978 5.353726 3.396754 1.106805 2.162830 5.615917 4.559939 2.736942 4.116120 3.852094 4.947666 4.717405 5.593481 2.571024 2.473276 6.295975 5.790214 1.771607 0.000000 2.170866 4.636674 4.163851 2.860125 4.096454 5.099482 2.820515 3.548796 5.665837 4.875616 1.120881 3.459815 5.777857 5.641345 4.853985 2.678068 4.955127 4.527060 6.038298 4.820466 2.553101 3.345279 6.360584 6.421619 0.000000 2.121517 3.625997 4.180948 2.823203 4.526745 4.595755 3.428642 2.836246 4.851747 3.902621 1.102771 2.708514 4.578637 4.428046 5.010699 3.209653 5.196266 5.276840 5.645653 4.135643 3.724409 3.801975 5.721537 5.385365 1.802268 0.000000 2.108447 5.376268 4.453897 3.460667 4.167124 4.959208 2.709776 4.112809 5.691615 5.131918 1.104908 4.328633 6.049482 6.114897 5.412052 3.802516 4.682648 4.878483 5.833189 4.313685 2.928564 2.637351 6.592764 6.205531 1.798612 1.783840 0.000000 3.338235 2.084746 4.244072 2.753476 5.100363 4.966699 4.532276 2.184003 4.742094 3.434635 2.980919 1.097560 3.842239 3.298353 4.554104 2.537787 6.027599 5.543198 6.022609 5.060582 4.556052 5.366613 5.211380 5.526779 2.807669 2.520511 4.028532 0.000000 5.578634 3.420031 5.007003 4.753106 6.464976 4.242491 6.768124 3.433974 2.771025 2.184971 6.171558 3.841078 1.096313 2.173925 5.155364 5.477314 6.774392 7.222106 4.913595 4.524690 7.504588 7.375652 3.003447 2.577719 6.808776 5.548479 6.947305 4.937086 0.000000 6.156685 2.093038 6.263045 5.399027 7.648375 5.979842 7.550316 3.880152 4.738500 3.448768 6.195521 3.300798 2.186639 1.096081 6.430656 5.808607 8.219700 8.332368 6.881162 6.138393 8.039495 8.227109 5.030098 4.851122 6.589665 5.312673 7.034884 4.169852 2.519484 0.000000 C12H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,6,13,5,14,7,12,10,3,8,4,2,1/CRV:4.3,6.3,8.3,9.3,11.3,13.2/rA:30NN2CCCCCC3CC3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s4;s6;s8s9;s1;s2s8;s10;s2s13;s3;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2289640 0.5767850 0.4294607 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= 6786 NPrTT= 34272 LenC2= 6484 LenP2D= 22419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -575.371573204866 -575.447248330245 -0.075675125379 -575.566345218886 -0.119096888641 -575.569309157580 -0.002963938694 -575.576117527594 -0.006808370014 -575.576745436584 -0.000627908990 -575.576791479239 -0.000046042655 -575.576794928468 -0.000003449229 -575.576830816625 -0.000035888158 -575.576830761382 0.000000055243 -575.576831001623 -0.000000240241 -575.576831065820 -0.000000064197 -575.576831070200 -0.000000004380 -575.576831070406 -0.000000000206 -575.576831070454 -0.000000000048 -575.576831070432 0.000000000021 -575.576831070 16 5.726203184050e+02 -3.145072215261e+03 1.092744539969e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 2.33D+02 7.08D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 5.87D+01 1.83D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 2.99D-01 4.62D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 1.27D-04 1.16D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 1.53D-08 1.46D-05. 4 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 1.69D-12 1.81D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 7.83D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.331 -0.243 139.666 -4.939 -7.307 92.369 276.459 -4.767 257.134 -12.058 -27.163 164.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1675.400S Mon Jul 3 19:20:31 2017 -13.99081 -13.98792 -9.93190 -9.92931 -9.92777 -9.92627 -9.91752 -9.91567 -9.90827 -9.90711 -9.90514 -9.90444 -9.89554 -9.89143 -0.85876 -0.84750 -0.76007 -0.71823 -0.70002 -0.67458 -0.64774 -0.60996 -0.56943 -0.56302 -0.54712 -0.51661 -0.48243 -0.45632 -0.44318 -0.43474 -0.42109 -0.40234 -0.39741 -0.39200 -0.37213 -0.36859 -0.35560 -0.35148 -0.34024 -0.33636 -0.32644 -0.31468 -0.30827 -0.30423 -0.28724 -0.28084 -0.27051 -0.23855 -0.22997 -0.19461 -0.16283 -0.05295 -0.04610 0.06792 0.07996 0.08263 0.09127 0.10121 0.11060 0.11299 0.12050 0.12831 0.13193 0.13661 0.14417 0.14834 0.15493 0.16349 0.17227 0.17514 0.17819 0.18164 0.18921 0.19358 0.19914 0.21347 0.22255 0.22956 0.23396 0.24644 0.24944 0.25560 0.26665 0.28295 0.28685 0.29680 0.30414 0.30512 0.31111 0.32053 0.33822 0.34026 0.35274 0.35563 0.35842 0.36827 0.37009 0.38393 0.39525 0.40303 0.41585 0.41851 0.42214 0.42502 0.44245 0.45133 0.47251 0.48728 0.49485 0.50090 0.51351 0.52532 0.53814 0.55597 0.57026 0.58660 0.59107 0.60723 0.63949 0.66125 0.68245 0.71760 0.72917 0.76999 0.78588 0.80669 0.85377 0.86776 0.88263 0.89999 0.92728 0.93361 0.95595 0.97944 0.98860 1.00482 1.00803 1.02687 1.05015 1.06219 1.09061 1.10447 1.11613 1.14551 1.15599 1.19004 1.19375 1.21075 1.21753 1.22530 1.25873 1.31580 1.35498 1.35638 1.48032 1.50889 1.55740 1.58094 22.35442 22.51734 22.54526 22.57049 22.58866 22.61959 22.64046 22.66676 22.69154 22.69409 22.71840 22.75897 31.52679 31.55135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N 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 H H H -0.101924 -0.005826 -0.137898 -0.219318 -0.493642 -0.472169 -0.399851 0.327578 -0.552727 0.315233 -0.652007 -0.514261 -0.337096 -0.355425 0.231500 0.209565 0.225299 0.222923 0.208078 0.244205 0.185534 0.226665 0.226562 0.225735 0.182124 0.256842 0.224873 0.258938 0.231786 0.238706 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 N N C C C C C C C C C C C C -0.101924 -0.005826 0.093602 -0.009754 -0.045421 -0.019885 0.012348 0.327578 -0.100430 0.315233 0.011833 -0.255324 -0.105310 -0.116719 0.00000 -9.62627635e-01 8.90314813e-01 4.65062615e-02 1.68331015e+02 -2.43104778e-01 1.39665643e+02 -4.93872403e+00 -7.30734543e+00 9.23689782e+01 -11.6730 -0.0006 -0.0004 -0.0004 4.9472 9.1397 68.2076 87.8373 115.8817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.0929 87.8371 115.8705 166.5196 202.1453 230.8931 265.9493 275.1544 310.6520 351.5031 366.4154 374.8697 433.5789 480.4794 532.6968 574.1954 600.2145 675.7056 701.5725 727.1659 755.6505 785.7005 817.5387 826.1025 861.1387 888.8560 911.5014 931.0057 938.7462 966.8674 979.8600 984.9858 1034.2246 1040.2671 1048.1624 1067.9933 1109.2444 1120.3428 1148.6751 1161.8944 1166.7386 1187.5436 1198.3056 1207.6242 1214.1806 1234.2222 1235.7354 1245.6626 1264.3924 1286.0907 1303.8995 1309.7078 1324.1996 1339.8238 1344.9957 1348.1822 1365.5331 1407.4743 1433.5936 1448.4941 1463.7304 1468.2885 1470.2743 1478.3066 1478.8468 1491.9695 1558.7460 1580.0024 2803.9527 2842.8319 2854.5271 2956.8313 2991.3375 3002.9082 3013.9729 3024.0868 3026.2943 3029.5228 3057.0362 3071.3985 3084.0993 3109.2913 3120.0174 3145.0105 2.8054 3.4888 2.3030 3.2877 2.2667 1.8771 1.4418 3.1092 2.5331 2.8115 4.4401 2.9167 2.7473 4.0861 4.0897 4.8913 3.1141 4.7577 3.5944 3.4403 3.6898 1.9143 2.1796 1.6997 1.6743 3.4962 2.4556 1.4460 2.3705 1.4821 1.6907 2.3165 2.9477 1.8667 2.1161 2.1069 1.3481 1.5954 1.3326 2.0791 2.2212 1.4098 2.9971 1.5657 2.0546 1.4249 1.6301 1.6336 1.4098 1.3280 1.3506 4.0716 1.7001 1.4555 1.4559 1.4271 1.5842 2.2820 1.1652 1.1317 1.0956 1.0563 2.0797 1.0777 1.0584 1.0935 6.6666 6.4278 1.0803 1.0638 1.0656 1.0651 1.0615 1.0755 1.0739 1.0935 1.0736 1.0846 1.1027 1.1043 1.0999 1.0908 1.0871 1.0981 0.0077 0.0159 0.0182 0.0537 0.0546 0.0590 0.0601 0.1387 0.1440 0.2047 0.3512 0.2415 0.3043 0.5558 0.6838 0.9501 0.6610 1.2799 1.0424 1.0718 1.2414 0.6962 0.8583 0.6834 0.7315 1.6274 1.2021 0.7384 1.2308 0.8163 0.9564 1.3242 1.8577 1.1902 1.3698 1.4159 0.9773 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