Gaussian 09 GINC-KIMIK2022 CBGUSER 000171228 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 242.12409999999988 0 1 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10074.inp" -scrdir="/scratch/" chk=000171228.chk nprocshared=4 mem=7500MB #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 000171228 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 16 16 18 18 18 9 12 11 25 13 15 17 9 14 15 15 17 26 13 27 28 10 19 11 20 21 12 22 13 23 16 24 17 18 29 30 31 1.4332 1.4326 1.4242 0.9718 1.2286 1.2328 1.228 1.4329 1.3797 1.4013 1.3992 1.3866 1.0163 1.3749 1.0146 1.0151 1.5176 1.096 1.5118 1.0938 1.0952 1.5183 1.0931 1.4944 1.0956 1.3387 1.0824 1.4872 1.495 1.0949 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 9 9 14 15 15 17 13 13 27 1 1 1 6 6 10 9 9 9 11 11 20 2 2 2 10 10 12 1 1 1 11 11 13 3 3 8 6 6 16 4 4 6 14 14 17 5 5 7 16 16 16 29 29 30 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 25 14 15 15 17 26 26 27 28 28 6 10 19 10 19 19 11 20 21 20 21 21 10 12 22 12 22 22 11 13 23 13 23 23 8 12 12 16 24 24 6 7 7 17 18 18 7 16 16 29 30 31 30 31 31 108.746 108.8383 117.7566 120.4941 121.7493 126.9862 116.4235 116.5903 120.9209 122.441 116.6308 109.4543 106.4638 106.9721 112.9105 110.6426 110.1403 102.194 114.1277 111.0463 108.6578 113.4735 107.4198 109.9845 108.6889 107.3045 103.2404 112.3381 115.1948 107.7334 105.579 108.4604 112.3847 113.1846 109.1383 124.1078 122.0996 113.7863 123.7492 117.3204 118.9265 124.5344 121.1182 114.3474 118.3564 123.6031 118.0404 123.5842 121.6043 114.8115 110.441 111.947 110.4455 107.6726 108.5438 107.6641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 9 25 25 25 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 26 26 15 15 26 26 27 27 28 28 1 1 1 6 6 6 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 10 10 10 22 22 22 1 1 11 11 23 23 6 6 24 24 14 14 18 18 14 14 14 17 17 17 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 9 9 9 12 12 12 11 11 11 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 6 10 19 11 13 23 10 12 22 1 10 19 1 10 19 16 24 16 24 4 7 4 7 4 6 4 6 5 16 5 16 3 12 3 12 11 20 21 11 20 21 11 20 21 2 12 22 2 12 22 2 12 22 1 13 23 1 13 23 1 13 23 3 8 3 8 3 8 17 18 17 18 5 7 5 7 29 30 31 29 30 31 -142.1153 -19.7781 97.9699 -1.3419 118.9382 -124.1966 -60.6404 51.7114 176.887 62.4191 -55.9789 -179.9427 -117.5981 124.0039 0.0401 -179.9996 -0.7298 0.0178 179.2876 0.0178 179.9987 180.0 -0.0192 179.9731 -0.0084 0.0028 -179.9788 -179.9525 0.0345 0.0178 -179.9952 0.3981 179.4974 179.3787 -1.5219 32.6073 -84.4849 153.9261 152.7354 35.6433 -85.9458 -83.025 159.8829 38.2938 83.6706 -32.168 -156.8824 -155.3738 88.7876 -35.9268 -35.9597 -151.7984 83.4873 -95.0658 149.044 24.8422 21.6927 -94.1974 141.6008 144.5259 28.6357 -95.566 -3.3496 177.5307 113.8314 -65.2883 -119.7546 61.1257 0.0108 179.9947 -179.2481 0.7359 179.9529 -0.0344 -0.032 179.9807 119.9527 -0.0126 -119.9702 -60.0633 179.9714 60.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8158 LenP2D= 27089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.11D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00420 0.00737 0.00835 0.00990 0.01349 0.01468 0.01574 0.01637 0.01735 0.01782 0.01983 0.01997 0.02060 0.02512 0.02973 0.03223 0.03589 0.03621 0.04495 0.04996 0.05032 0.05177 0.05617 0.06271 0.06936 0.07056 0.07223 0.07351 0.07807 0.08010 0.08516 0.10178 0.12447 0.15094 0.15730 0.15997 0.15999 0.16002 0.16034 0.16215 0.16296 0.16584 0.16912 0.19721 0.21998 0.22861 0.23870 0.24371 0.24678 0.24972 0.25052 0.25423 0.25727 0.27779 0.29345 0.30308 0.30848 0.32666 0.33165 0.34156 0.34182 0.34206 0.34228 0.34306 0.34388 0.34410 0.34527 0.34715 0.36043 0.38105 0.38950 0.42649 0.43317 0.43846 0.44831 0.45094 0.45164 0.45540 0.48017 0.49996 0.51085 0.54066 0.57701 0.85951 0.90231 0.91317 RFO step: Lambda=-2.24806418D-07. 1 2 3 0.00110167 0.00000123 0.00000000 0.00000107 0.00000031 0.00000031 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 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 2.82894 2.78756 2.76891 1.87410 2.39834 2.38839 2.39108 2.77402 2.65181 2.68476 2.64160 2.70078 1.93708 2.60342 1.92885 1.92546 2.92105 2.08699 2.91715 2.08422 2.08093 2.95103 2.07903 2.91403 2.08774 2.59743 2.07237 2.77851 2.85133 2.08865 2.08408 2.08851 1.91388 1.91802 2.10605 2.04584 2.12994 2.23766 2.01601 2.02951 2.07218 2.13321 2.07652 1.91250 1.84171 1.88838 2.01671 1.83219 1.96986 1.80957 1.92439 1.95812 1.91426 1.94882 1.90693 1.98107 1.94117 1.81704 1.78558 1.97824 1.96616 1.84396 1.93500 1.87796 1.94589 1.91482 1.94252 2.13607 2.13626 2.00984 2.14762 2.00326 2.13187 2.15461 2.14761 1.98087 2.07633 2.14608 2.06071 2.09138 2.19825 1.99354 1.93346 1.93994 1.93237 1.90074 1.85575 1.89924 -2.33142 -0.14942 1.96330 -0.25044 1.86018 -2.29511 -0.85374 1.14855 -3.01277 0.98903 -1.08793 3.01346 -2.09779 2.10844 -0.07336 -3.11267 -0.00223 -0.02855 3.08189 -0.04102 3.11558 -3.12703 0.02957 -3.13864 -0.01198 0.00502 3.13168 3.13988 -0.00751 -0.00379 3.13200 0.00055 3.09487 3.08739 -0.10148 0.49108 -1.55691 2.59654 2.60666 0.55867 -1.57107 -1.56771 2.66749 0.53775 1.46490 -0.62822 -2.74997 -2.76324 1.42683 -0.69492 -0.64684 -2.73995 1.42149 -1.57449 2.60518 0.44514 0.54625 -1.55726 2.56589 2.67627 0.57276 -1.58728 -0.86950 2.31937 1.17973 -1.91458 -2.95919 0.22969 0.00645 3.13529 -3.10173 0.02711 -3.13729 0.01051 0.01642 -3.11896 2.12296 0.00723 -2.10584 -1.03128 3.13618 1.02311 0.00004 0.00002 0.00007 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00004 0.00004 0.00003 0.00002 0.00001 0.00006 0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00004 -0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00006 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00013 0.00006 -0.00012 -0.00010 0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00003 -0.00004 -0.00004 -0.00003 -0.00001 -0.00004 0.00001 -0.00016 -0.00012 0.00004 -0.00003 -0.00003 -0.00021 -0.00004 -0.00009 -0.00001 -0.00006 -0.00008 -0.00004 0.00003 0.00005 -0.00002 -0.00008 0.00002 -0.00012 -0.00007 0.00005 0.00001 -0.00008 0.00016 -0.00008 0.00004 0.00003 -0.00003 0.00019 -0.00006 -0.00017 -0.00017 -0.00007 0.00027 0.00005 -0.00010 -0.00012 0.00016 0.00002 -0.00001 0.00003 -0.00010 -0.00006 0.00002 0.00006 0.00004 -0.00006 -0.00010 -0.00002 0.00005 0.00009 0.00003 0.00011 -0.00020 0.00008 -0.00006 0.00000 0.00007 0.00002 -0.00006 0.00004 0.00003 -0.00009 0.00006 0.00008 -0.00013 0.00005 -0.00005 0.00001 0.00003 -0.00005 0.00004 0.00001 0.00040 0.00027 0.00047 -0.00028 -0.00031 -0.00035 0.00021 0.00019 0.00015 0.00068 0.00073 0.00054 0.00081 0.00086 0.00066 0.00007 0.00036 -0.00007 0.00023 -0.00035 0.00018 -0.00022 0.00031 0.00004 -0.00049 0.00021 -0.00032 -0.00057 0.00038 -0.00074 0.00021 -0.00041 -0.00057 0.00016 -0.00001 -0.00017 -0.00033 -0.00017 -0.00007 -0.00024 -0.00008 -0.00007 -0.00024 -0.00007 -0.00015 -0.00006 -0.00015 -0.00016 -0.00007 -0.00016 -0.00005 0.00004 -0.00005 0.00016 0.00029 0.00015 0.00016 0.00030 0.00015 0.00027 0.00040 0.00026 -0.00157 -0.00141 -0.00168 -0.00152 -0.00150 -0.00135 -0.00005 0.00008 -0.00037 -0.00023 0.00094 -0.00008 0.00081 -0.00021 -0.00011 -0.00003 -0.00007 0.00002 0.00010 0.00006 0.00040 0.00009 0.00010 0.00009 -0.00004 -0.00002 -0.00001 -0.00006 0.00000 0.00009 0.00005 -0.00003 0.00004 0.00004 0.00005 -0.00001 0.00004 0.00008 0.00005 0.00003 0.00004 -0.00006 0.00002 0.00008 0.00003 0.00004 0.00004 0.00007 -0.00002 -0.00005 0.00004 0.00006 -0.00010 0.00004 0.00019 -0.00009 -0.00010 0.00011 -0.00017 0.00006 0.00002 0.00003 -0.00007 -0.00009 0.00001 -0.00020 0.00041 0.00005 -0.00021 -0.00004 0.00032 0.00009 -0.00008 -0.00027 -0.00001 -0.00023 0.00014 0.00004 0.00000 -0.00010 0.00016 -0.00013 0.00036 -0.00025 0.00015 0.00008 -0.00021 -0.00017 0.00034 -0.00017 0.00013 0.00005 -0.00019 0.00002 0.00000 -0.00003 -0.00005 0.00008 -0.00003 -0.00003 0.00010 -0.00006 0.00012 -0.00005 -0.00009 0.00002 0.00002 -0.00001 0.00042 0.00087 0.00052 -0.00104 -0.00074 -0.00095 -0.00408 -0.00414 -0.00385 0.00062 0.00041 0.00037 0.00058 0.00036 0.00033 0.00006 -0.00025 0.00010 -0.00020 -0.00041 0.00013 -0.00047 0.00008 -0.00008 -0.00062 0.00000 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-0.00020 0.00026 -0.00027 0.00020 0.00017 -0.00018 -0.00005 0.00014 -0.00009 0.00007 0.00005 -0.00012 0.00004 -0.00006 0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00003 0.00000 0.00007 -0.00003 -0.00006 -0.00003 0.00006 0.00000 0.00081 0.00113 0.00098 -0.00132 -0.00106 -0.00129 -0.00388 -0.00395 -0.00370 0.00130 0.00113 0.00091 0.00138 0.00122 0.00099 0.00012 0.00011 0.00004 0.00003 -0.00076 0.00031 -0.00069 0.00039 -0.00004 -0.00111 0.00020 -0.00086 -0.00108 0.00127 -0.00133 0.00102 0.00019 0.00010 0.00031 0.00022 -0.00052 -0.00072 -0.00083 -0.00029 -0.00048 -0.00060 -0.00007 -0.00027 -0.00038 -0.00041 -0.00037 -0.00060 -0.00012 -0.00007 -0.00030 -0.00025 -0.00021 -0.00044 0.00118 0.00088 0.00085 0.00098 0.00068 0.00065 0.00105 0.00075 0.00072 -0.00198 -0.00189 -0.00193 -0.00184 -0.00170 -0.00160 0.00013 0.00003 0.00014 0.00004 0.00183 -0.00069 0.00192 -0.00060 -0.00026 -0.00025 -0.00019 -0.00036 -0.00035 -0.00029 2.82947 2.78771 2.76890 1.87409 2.39832 2.38835 2.39104 2.77391 2.65181 2.68487 2.64161 2.70072 1.93708 2.60345 1.92886 1.92546 2.92093 2.08695 2.91724 2.08421 2.08094 2.95076 2.07902 2.91402 2.08776 2.59742 2.07234 2.77855 2.85134 2.08865 2.08410 2.08849 1.91379 1.91794 2.10618 2.04580 2.12985 2.23769 2.01600 2.02949 2.07224 2.13327 2.07642 1.91259 1.84166 1.88801 2.01695 1.83217 1.96992 1.80958 1.92461 1.95809 1.91434 1.94857 1.90692 1.98087 1.94120 1.81703 1.78560 1.97820 1.96635 1.84376 1.93526 1.87769 1.94609 1.91500 1.94234 2.13602 2.13640 2.00975 2.14769 2.00331 2.13175 2.15465 2.14754 1.98088 2.07631 2.14607 2.06074 2.09143 2.19821 1.99354 1.93352 1.93990 1.93231 1.90071 1.85581 1.89923 -2.33061 -0.14829 1.96428 -0.25176 1.85912 -2.29640 -0.85761 1.14460 -3.01647 0.99033 -1.08680 3.01436 -2.09640 2.10966 -0.07237 -3.11255 -0.00212 -0.02851 3.08192 -0.04179 3.11589 -3.12772 0.02995 -3.13868 -0.01309 0.00523 3.13082 3.13880 -0.00624 -0.00512 3.13302 0.00074 3.09497 3.08770 -0.10125 0.49056 -1.55763 2.59570 2.60638 0.55819 -1.57167 -1.56778 2.66722 0.53736 1.46449 -0.62858 -2.75057 -2.76336 1.42676 -0.69522 -0.64709 -2.74015 1.42105 -1.57331 2.60606 0.44599 0.54724 -1.55658 2.56653 2.67732 0.57351 -1.58656 -0.87148 2.31748 1.17779 -1.91643 -2.96088 0.22808 0.00658 3.13532 -3.10160 0.02715 -3.13547 0.00982 0.01834 -3.11955 2.12269 0.00698 -2.10603 -1.03164 3.13583 1.02282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000022 0.004376 0.001102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.764089e-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 R31 R32 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 16 16 18 18 18 9 12 11 25 13 15 17 9 14 15 15 17 26 13 27 28 10 19 11 20 21 12 22 13 23 16 24 17 18 29 30 31 1.497 1.4751 1.4652 0.9917 1.2691 1.2639 1.2653 1.4679 1.4033 1.4207 1.3979 1.4292 1.0251 1.3777 1.0207 1.0189 1.5458 1.1044 1.5437 1.1029 1.1012 1.5616 1.1002 1.542 1.1048 1.3745 1.0967 1.4703 1.5089 1.1053 1.1028 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 11 9 9 14 15 15 17 13 13 27 1 1 1 6 6 10 9 9 9 11 11 20 2 2 2 10 10 12 1 1 1 11 11 13 3 3 8 6 6 16 4 4 6 14 14 17 5 5 7 16 16 16 29 29 30 1 2 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 25 14 15 15 17 26 26 27 28 28 6 10 19 10 19 19 11 20 21 20 21 21 10 12 22 12 22 22 11 13 23 13 23 23 8 12 12 16 24 24 6 7 7 17 18 18 7 16 16 29 30 31 30 31 31 109.657 109.8944 120.6679 117.2179 122.0367 128.2087 115.509 116.2822 118.7273 122.224 118.9759 109.578 105.5223 108.1964 115.5488 104.9768 112.8645 103.6807 110.2596 112.192 109.6792 111.6591 109.259 113.5068 111.2208 104.1088 102.3064 113.345 112.6525 105.6512 110.8674 107.5991 111.4915 109.7112 111.2983 122.3881 122.3986 115.1554 123.0496 114.7784 122.147 123.45 123.0487 113.4953 118.965 122.9613 118.0699 119.8273 125.9502 114.2215 110.7789 111.1502 110.7165 108.9044 106.3267 108.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 9 25 25 25 14 14 14 15 15 15 9 9 15 15 9 9 14 14 17 17 26 26 15 15 26 26 27 27 28 28 1 1 1 6 6 6 19 19 19 9 9 9 20 20 20 21 21 21 2 2 2 10 10 10 22 22 22 1 1 11 11 23 23 6 6 24 24 14 14 18 18 14 14 14 17 17 1 1 1 1 1 1 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 9 9 9 12 12 12 11 11 11 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 6 10 19 11 13 23 10 12 22 1 10 19 1 10 19 16 24 16 24 4 7 4 7 4 6 4 6 5 16 5 16 3 12 3 12 11 20 21 11 20 21 11 20 21 2 12 22 2 12 22 2 12 22 1 13 23 1 13 23 1 13 23 3 8 3 8 3 8 17 18 17 18 5 7 5 7 29 30 31 29 30 -133.5805 -8.5613 112.4888 -14.3489 106.5806 -131.4998 -48.9155 65.8071 -172.6187 56.6671 -62.3341 172.6583 -120.1943 120.8046 -4.203 -178.3429 -0.1279 -1.6356 176.5794 -2.3504 178.5094 -179.1657 1.6941 -179.8308 -0.6866 0.2878 179.432 179.902 -0.4303 -0.2174 179.4504 0.0317 177.3231 176.8945 -5.8142 28.137 -89.2043 148.7706 149.3508 32.0095 -90.0155 -89.8229 152.8358 30.8107 83.9323 -35.9942 -157.5616 -158.322 81.7514 -39.8159 -37.0609 -156.9875 81.4451 -90.2117 149.2657 25.5048 31.2979 -89.2247 147.0144 153.3392 32.8167 -90.9442 -49.8188 132.8902 67.5935 -109.6975 -169.5488 13.1601 0.3696 179.639 -177.7163 1.5531 -179.7537 0.6023 0.941 -178.703 121.6364 0.4144 -120.6559 -59.088 179.6899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.12409999999988 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.133680 0.000000 2.555597 4.660848 0.000000 3.815310 5.214254 5.965904 0.000000 6.084625 8.392360 6.566500 4.598836 0.000000 2.339942 4.388017 3.872809 2.332900 4.044254 0.000000 4.513262 6.582790 5.822258 2.293586 2.305343 2.353336 0.000000 3.588685 3.990263 2.300892 7.275872 8.608647 5.371566 7.615779 0.000000 1.433186 2.988710 3.528829 2.835866 5.476010 1.432945 3.690034 4.489106 0.000000 2.364300 2.405370 3.665269 3.987438 6.201527 2.459579 4.663722 4.040451 1.517587 0.000000 2.383774 1.424231 3.415107 5.052857 7.493170 3.623274 5.947167 2.996433 2.357519 1.511821 0.000000 1.432577 2.391511 2.386219 5.030395 7.268200 3.489982 5.796658 2.404339 2.329369 2.375324 1.518264 0.000000 2.331407 3.660262 1.228606 6.030843 7.354717 4.101080 6.304836 1.374858 3.327079 3.208632 2.503294 1.494408 0.000000 2.882006 5.124818 3.366097 3.574722 3.549667 1.379704 2.706093 5.151939 2.407986 2.940066 4.045230 3.822875 3.918882 0.000000 3.415821 5.272424 5.176492 1.232832 3.610711 1.401344 1.399187 6.715173 2.460704 3.574836 4.776769 4.679316 5.426215 2.429427 0.000000 4.130628 6.446388 4.309815 4.094543 2.373623 2.397493 2.421803 6.272568 3.668571 4.202206 5.367340 5.123535 5.066171 1.338708 2.861904 0.000000 4.897649 7.171674 5.579188 3.594243 1.228047 2.816207 1.386597 7.544163 4.248095 5.015890 6.295017 6.085116 6.270589 2.427987 2.492950 1.487205 0.000000 5.160080 7.458786 4.592434 5.588958 2.846705 3.784601 3.785437 6.581397 4.900946 5.192899 6.228980 5.947697 5.528730 2.498441 4.356551 1.494951 2.556751 0.000000 2.042616 2.876681 4.465107 2.393451 5.984155 2.088512 3.921712 5.211003 1.096002 2.156314 2.788590 2.869347 4.128228 3.332863 2.536966 4.481466 4.775061 5.822124 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13233 0.85932 0.94630 0.90209 1.00016 1.27469 1.16915 0.18032 0.37410 0.35187 1.13227 0.85950 0.94286 0.89969 1.22530 1.02537 1.22103 0.44584 0.25224 0.40778 1.13247 0.85921 0.97334 0.84154 1.13674 1.23246 1.03164 0.29855 0.34529 0.35576 1.13245 0.85925 0.96974 0.84450 1.29612 1.04302 1.06802 0.43418 0.22352 0.37594 1.13245 0.85923 0.97163 0.84014 1.09753 1.26272 1.04353 0.22477 0.41218 0.37569 1.15907 0.83109 0.82564 0.66482 0.97604 1.00112 1.16355 0.06804 0.05238 0.39668 1.15915 0.83105 0.83313 0.71123 0.98540 1.01098 1.14592 0.15274 0.12022 0.44251 1.15911 0.83130 0.82567 0.71970 0.99052 0.99478 1.16711 0.19598 0.22362 0.51412 1.17434 0.81405 0.75044 0.53425 0.79173 0.94606 0.84259 0.01973 0.15937 0.07396 1.17418 0.81412 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4.0914 -4.0135 -0.0779 11.3387 0.2706 4.6665 -175.1333 -28.2861 4.2446 -14.6950 -22.9696 19.2005 9.8140 1.7856 -6.7964 -19.3712 -4378.5743 -1547.7855 -361.2044 551.6695 -1.9954 12.3564 -0.9395 -0.8485 -13.3675 -887.3444 -769.2337 -328.7188 71.8880 -29.1025 2.4213 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 0 242.12409999999988 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.177640 0.000000 2.948043 4.553366 0.000000 3.879226 5.301663 6.041467 0.000000 6.237293 8.687562 6.621075 4.671712 0.000000 2.422528 4.584792 3.785658 2.365447 4.116230 0.000000 4.589144 6.767090 5.827809 2.340607 2.332916 2.357115 0.000000 3.582385 4.457533 2.319884 7.382198 8.648796 5.448135 7.633309 0.000000 1.497009 3.138949 3.495784 2.800453 5.583527 1.467946 3.703081 4.684815 0.000000 2.422580 2.516796 3.240008 3.937681 6.433901 2.549790 4.747659 4.452423 1.545751 0.000000 2.420234 1.465246 3.143254 5.058378 7.723056 3.727375 6.046861 3.489500 2.429202 1.543688 0.000000 1.475113 2.498411 2.466953 5.132654 7.399847 3.559133 5.870818 2.466160 2.429540 2.418521 1.561620 0.000000 2.484826 3.788504 1.269150 6.118173 7.423380 4.110534 6.327900 1.377672 3.407875 3.210108 2.565348 1.542040 0.000000 2.964172 5.378025 3.154368 3.636683 3.639564 1.403279 2.724208 5.162340 2.495084 3.156448 4.226915 3.858838 3.857449 0.000000 3.498452 5.441342 5.198729 1.263881 3.656180 1.420713 1.397873 6.794200 2.465975 3.619199 4.855274 4.776058 5.482899 2.470371 0.000000 4.244999 6.737206 4.185844 4.171045 2.438704 2.441775 2.434891 6.271873 3.774812 4.452575 5.590654 5.194356 5.041691 1.374503 2.907183 0.000000 5.005108 7.426251 5.538750 3.686524 1.265304 2.853983 1.429192 7.534069 4.321551 5.197102 6.468717 6.164265 6.270839 2.451228 2.543238 1.470325 0.000000 5.270544 7.779924 4.409462 5.679554 2.939303 3.838008 3.820404 6.533009 5.026956 5.496071 6.493918 5.999415 5.465370 2.534297 4.415768 1.508861 2.554674 0.000000 2.119731 3.159160 4.560263 2.211886 5.946140 2.052425 3.799510 5.507350 1.104386 2.221625 2.958241 3.100338 4.324245 3.353495 2.412674 4.490620 4.728582 5.862753 0.000000 2.920715 3.424166 2.694562 4.469039 6.085194 2.656713 4.746580 4.352728 2.187800 1.102923 2.178556 2.829307 3.069386 2.763971 3.868649 3.963835 4.902643 4.796152 3.087727 0.000000 3.348995 2.661204 4.283305 3.903328 6.777853 3.086624 4.975261 5.451483 2.210834 1.101180 2.202355 3.385504 4.265602 3.873706 3.824973 5.049594 5.585823 6.169435 2.451278 1.797284 0.000000 3.362472 2.035497 3.176179 6.038429 8.381528 4.559997 6.869173 3.360753 3.403030 2.222464 1.100178 2.229896 2.673005 4.837328 5.757629 6.154477 7.155362 6.879589 4.010139 2.452515 2.730119 0.000000 2.093320 2.541127 3.355472 5.718018 8.280111 4.434750 6.671579 2.551533 3.226849 3.333213 2.196130 1.104782 2.199095 4.837440 5.523211 6.147167 7.051819 6.957668 3.631489 3.881883 4.166842 2.776210 0.000000 2.724607 5.035175 2.079972 4.475096 4.585055 2.112292 3.816902 4.194650 2.625247 2.938727 3.722953 3.245943 2.919161 1.096652 3.417914 2.167027 3.468900 2.799523 3.669897 2.368588 3.843861 4.172566 4.267354 0.000000 2.956460 0.991731 4.943207 4.605055 8.346341 4.258043 6.289070 4.974449 2.813916 2.643345 2.029640 2.735581 4.206458 5.250516 4.913845 6.573268 7.095810 7.745407 2.521646 3.697139 2.711079 2.875812 2.726865 5.088859 0.000000 5.432995 7.483308 6.844094 2.532145 2.518768 3.278964 1.025057 8.602326 4.514271 5.579567 6.888823 6.758356 7.304151 3.749258 2.058872 3.359924 2.095404 4.637681 4.414297 5.656216 5.682224 7.745712 7.502781 4.841603 6.922234 0.000000 4.431741 5.387815 2.554202 8.149627 8.950330 6.078757 8.171870 1.020705 5.475683 5.185514 4.338463 3.408024 2.071611 5.582420 7.455365 6.559044 7.907357 6.587944 6.372436 4.904171 6.187869 4.066097 3.570879 4.544381 5.948372 9.165967 0.000000 3.813699 4.328546 3.240467 7.675906 9.346342 5.954676 8.169458 1.018909 5.024766 4.857583 3.672050 2.633539 2.105509 5.857198 7.229049 7.021902 8.202111 7.393416 5.694146 4.961780 5.795295 3.601104 2.273510 4.970468 4.822871 9.098204 1.757173 0.000000 6.147808 8.428583 5.166337 6.162647 2.921899 4.481933 4.175822 7.384288 5.713701 6.024582 7.139718 6.829009 6.295294 3.265612 4.921365 2.163689 2.845407 1.105268 6.518532 5.241578 6.563960 7.453621 7.838088 3.583242 8.420489 4.881519 7.399567 8.280248 0.000000 5.057131 7.459394 3.629919 6.176576 4.021801 4.059883 4.601012 5.733470 5.001848 5.276913 6.086942 5.541465 4.769779 2.657553 4.932223 2.166509 3.487533 1.102849 5.964132 4.477892 6.055299 6.339940 6.497923 2.462635 7.550641 5.505905 5.678101 6.649738 1.796592 0.000000 5.770707 8.521207 5.074109 6.140783 2.925225 4.474185 4.160139 7.013359 5.692947 6.350013 7.270531 6.595568 6.045736 3.259502 4.902482 2.162845 2.841102 1.105190 6.464174 5.735938 7.069130 7.715516 7.466220 3.561183 8.426090 4.863129 7.032657 7.834027 1.769136 1.795563 0.000000 0.6991164 0.2719328 0.2102100 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8116 LenP2D= 26792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.37D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -927.657700429276 -927.245425462470 0.412274966806 -927.985474364849 -0.740048902379 -928.106325737069 -0.120851372220 -928.120991857250 -0.014666120181 -928.126248176086 -0.005256318836 -928.127217791874 -0.000969615788 -928.127288724918 -0.000070933044 -928.127295116718 -0.000006391800 -928.127299132338 -0.000004015621 -928.127298144903 0.000000987435 -928.127299603693 -0.000001458789 -928.127299611153 -0.000000007461 -928.127299657496 -0.000000046343 -928.127299660439 -0.000000002943 -928.127299660514 -0.000000000075 -928.127299660568 -0.000000000054 -928.127299660515 0.000000000053 -928.127299661 18 9.254983854993e+02 -4.985032845404e+03 1.725283551640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 983040000 MDV= 755588428 LenX= 755588428 LenY= 755545551 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74096406e+00 -3.82522520e-01 -1.10923817e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003144694 0.002420547 0.025365085 -0.028631612 0.018806936 -0.013382402 0.031945486 -0.035498083 0.006396770 -0.010500337 0.040038390 0.008887195 0.055343054 -0.009670305 0.001457584 0.008451464 0.006907621 0.001029422 -0.004294018 0.007276469 0.001032325 -0.011938770 -0.004424265 -0.003818883 0.005977483 0.015514234 -0.007066109 0.002930990 -0.003394248 -0.016116795 -0.001562210 0.005578058 -0.009525593 -0.003789468 -0.010423888 0.012398525 -0.030516553 -0.003560712 -0.007280960 -0.014966003 -0.010004278 -0.004322943 0.009211144 -0.019740037 -0.001308378 0.025226256 0.000206052 0.001552265 -0.043969095 -0.021513095 -0.008338196 -0.002071809 -0.000803601 -0.000680399 0.012132322 0.008491938 -0.001010130 0.007520614 -0.005266962 0.000333464 -0.003716348 0.002918026 -0.002715274 -0.005383202 -0.000447224 -0.000409672 -0.007866731 0.005569183 -0.000140747 -0.007828583 -0.001042824 0.003546479 0.005864843 0.012745706 0.010525420 0.003525891 0.006744793 0.002196766 0.002571272 -0.005472395 0.001631802 -0.002755187 0.004208896 0.000433453 0.006576508 -0.001742099 -0.003135076 -0.006143306 -0.001242787 -0.000234609 0.005511210 -0.003180046 0.002699609 0.055343054 0.013398921 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.163144292008 -928.163191555332 -0.000047263324 -928.163188430782 0.000003124550 -928.163192233887 -0.000003803105 -928.163192297338 -0.000000063451 -928.163192339619 -0.000000042281 -928.163192342476 -0.000000002856 -928.163192342749 -0.000000000273 -928.163192342747 0.000000000002 -928.163192342754 -0.000000000008 -928.163192343 10 9.240644314988e+02 -4.930699583926e+03 1.699218067930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 983040000 MDV= 755588428 LenX= 755588428 LenY= 755545551 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796992 -18.789236 -18.767806 -18.753463 -18.742888 -14.072653 -14.057654 -14.052959 -10.050004 -10.037446 -10.013030 -10.012704 -9.991622 -9.989268 -9.956902 -9.930843 -9.926308 -9.892291 -0.996065 -0.985722 -0.970550 -0.953686 -0.951489 -0.898078 -0.862924 -0.853099 -0.747985 -0.737700 -0.712023 -0.647972 -0.630539 -0.616056 -0.594400 -0.567398 -0.553675 -0.525742 -0.517569 -0.504098 -0.492775 -0.476018 -0.455420 -0.450809 -0.431892 -0.423590 -0.411964 -0.400008 -0.389253 -0.382255 -0.378551 -0.373111 -0.364815 -0.357196 -0.355694 -0.345085 -0.342028 -0.333004 -0.324354 -0.306030 -0.299081 -0.264829 -0.261204 -0.253223 -0.244440 -0.238906 -0.229913 -0.211523 -0.207014 -0.074872 -0.063968 -0.037782 0.009657 0.025126 0.038342 0.054040 0.065904 0.070200 0.072153 0.085328 0.093682 0.102253 0.108010 0.113436 0.117568 0.128974 0.139627 0.143202 0.151021 0.155191 0.165252 0.169009 0.178502 0.180544 0.193761 0.200247 0.205255 0.224158 0.228147 0.238433 0.241923 0.251753 0.262896 0.271131 0.274456 0.281287 0.295957 0.303009 0.309505 0.313327 0.327703 0.332619 0.335639 0.350895 0.357135 0.359132 0.366410 0.373154 0.378329 0.389450 0.390618 0.401149 0.408866 0.420918 0.437973 0.456155 0.461407 0.466557 0.473696 0.483375 0.494923 0.507651 0.519520 0.531526 0.553285 0.556642 0.576052 0.598761 0.612415 0.628536 0.651546 0.666774 0.698336 0.717795 0.724727 0.761573 0.763762 0.766151 0.790991 0.795939 0.804166 0.818476 0.825986 0.845423 0.860145 0.879561 0.881583 0.892383 0.901624 0.917518 0.922167 0.936307 0.941513 0.972378 0.980509 1.004874 1.024233 1.064072 1.065216 1.078608 1.079733 1.106966 1.124493 1.128688 1.137150 1.162797 1.200479 1.223102 1.245452 1.267201 1.312393 1.385291 1.391381 1.468833 1.527300 1.670837 1.690861 1.711041 1.754294 1.784637 22.307104 22.366820 22.399246 22.473811 22.536356 22.549744 22.570560 22.625039 22.629159 22.746087 31.416364 31.458225 31.477641 41.486782 41.533938 41.539562 41.545981 41.563266 29.116990 29.117930 29.117340 29.117637 29.117434 22.044488 22.045762 22.043531 15.958584 15.958085 15.956737 15.959839 15.959779 15.957048 15.953857 15.954981 15.954286 15.956293 2.204056 2.351562 2.484715 2.550570 2.597178 2.270226 2.142934 2.202276 1.679588 1.750932 1.698406 1.602654 1.795522 1.575371 1.670827 1.745756 1.712103 1.409766 1.482407 1.532781 1.422942 1.510090 1.534535 1.386358 1.340412 1.549770 1.759219 1.558668 1.690246 2.140662 2.059473 1.193126 1.625518 1.762458 1.456107 1.616655 1.597551 1.440641 2.039912 1.685401 2.182892 2.013149 2.305721 2.265789 2.168003 2.397476 2.347760 2.416273 1.815181 1.911612 2.187377 2.222761 1.545898 1.482053 2.062607 1.869821 1.648424 1.822494 1.804112 1.383957 1.615839 1.374511 1.839007 1.796253 1.497828 1.664466 1.913885 1.937517 1.686649 1.855362 1.561124 1.560640 1.776342 1.025508 1.697384 1.671513 1.853702 1.371373 1.472360 2.109186 1.701398 1.084021 1.564151 1.772479 1.680157 1.745972 1.683469 1.803246 2.391861 1.988847 1.713342 1.937070 2.066691 2.207927 1.887526 2.008780 2.166645 1.914649 2.129390 2.127715 2.046404 2.287904 1.714278 2.057398 2.719178 2.736086 2.316369 2.190338 2.102830 1.999719 2.339099 2.421693 2.296370 2.339019 2.807939 2.286026 2.157323 2.342986 2.133454 2.383301 2.250731 2.342451 2.508194 2.571356 2.577477 2.611679 2.520813 2.640590 2.621018 2.820886 2.863947 2.881182 2.727637 2.743900 2.716669 2.829377 2.980335 2.883214 2.673494 2.951960 2.952692 2.872802 2.947947 3.038304 2.765835 2.986233 2.897305 2.831074 2.910452 2.737016 2.928669 2.729222 2.735732 2.825112 2.906111 2.884851 2.873878 3.099867 2.980766 2.840622 3.148528 3.779463 3.353675 3.367885 3.697835 5.116407 4.923676 5.036943 5.125117 5.228768 57.405329 57.411354 57.399305 57.405651 57.403231 57.393821 57.393349 57.394123 57.376563 57.400624 80.073312 80.075174 80.074756 105.848638 105.845032 105.843278 105.843413 105.842721 9.240644314988D+02 PT3212S 2017-09-24T22:12:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.190327 -0.411896 -0.207006 -0.246749 -0.219885 -0.138435 -0.392319 -0.621892 -0.106526 -0.546471 -0.163400 -0.236225 0.186900 -0.176679 0.201186 0.169672 0.079410 -0.770482 0.269010 0.257642 0.295092 0.280594 0.297955 0.291348 0.358021 0.358744 0.342486 0.328281 0.241729 0.219220 0.251000 0.00000 -14.07265 -14.05765 -14.05296 -10.05000 -10.03745 -10.01303 -10.01270 -9.99162 -9.98927 -9.95690 -9.93084 -9.92631 -9.89229 -0.99606 -0.98572 -0.97055 -0.95369 -0.95149 -0.89808 -0.86292 -0.85310 -0.74799 -0.73770 -0.71202 -0.64797 -0.63054 -0.61606 -0.59440 -0.56740 -0.55368 -0.52574 -0.51757 -0.50410 -0.49278 -0.47602 -0.45542 -0.45081 -0.43189 -0.42359 -0.41196 -0.40001 -0.38925 -0.38226 -0.37855 -0.37311 -0.36482 -0.35720 -0.35569 -0.34509 -0.34203 -0.33300 -0.32435 -0.30603 -0.29908 -0.26483 -0.26120 -0.25322 -0.24444 -0.23891 -0.22991 -0.21152 -0.20701 -0.07487 -0.06397 -0.03778 0.00966 0.02513 0.03834 0.05404 0.06590 0.07020 0.07215 0.08533 0.09368 0.10225 0.10801 0.11344 0.11757 0.12897 0.13963 0.14320 0.15102 0.15519 0.16525 0.16901 0.17850 0.18054 0.19376 0.20025 0.20526 0.22416 0.22815 0.23843 0.24192 0.25175 0.26290 0.27113 0.27446 0.28129 0.29596 0.30301 0.30951 0.31333 0.32770 0.33262 0.33564 0.35090 0.35713 0.35913 0.36641 0.37315 0.37833 0.38945 0.39062 0.40115 0.40887 0.42092 0.43797 0.45615 0.46141 0.46656 0.47370 0.48337 0.49492 0.50765 0.51952 0.53153 0.55328 0.55664 0.57605 0.59876 0.61241 0.62854 0.65155 0.66677 0.69834 0.71779 0.72473 0.76157 0.76376 0.76615 0.79099 0.79594 0.80417 0.81848 0.82599 0.84542 0.86015 0.87956 0.88158 0.89238 0.90162 0.91752 0.92217 0.93631 0.94151 0.97238 0.98051 1.00487 1.02423 1.06407 1.06522 1.07861 1.07973 1.10697 1.12449 1.12869 1.13715 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13244 0.85925 0.95021 0.92595 1.00348 1.24709 1.14291 0.21592 0.39391 0.37037 1.13236 0.85943 0.94821 0.91030 1.17668 1.02365 1.23561 0.42577 0.27421 0.43693 1.13250 0.85921 0.96991 0.85891 1.10324 1.24193 1.03915 0.31895 0.40668 0.34970 1.13251 0.85920 0.97200 0.85911 1.28558 1.02082 1.07632 0.43945 0.23568 0.39378 1.13253 0.85916 0.97513 0.85576 1.05604 1.27555 1.04085 0.22919 0.43574 0.38487 1.15917 0.83105 0.82569 0.69818 0.96522 0.98622 1.14739 0.08650 0.06586 0.40885 1.15920 0.83104 0.83210 0.73030 0.98061 0.99669 1.13821 0.15503 0.13011 0.45116 1.15914 0.83127 0.82829 0.72933 1.01368 1.00536 1.11882 0.24382 0.24216 0.43757 1.17448 0.81403 0.74977 0.56354 0.76667 0.92100 0.83472 -0.01056 0.14515 0.08704 1.17424 0.81418 0.72662 0.63766 0.84811 0.95634 0.88445 0.05033 0.32757 0.12156 1.17448 0.81408 0.74746 0.54578 0.89029 0.75060 0.89543 0.15061 0.03545 0.13071 1.17443 0.81396 0.74597 0.59219 0.78670 0.88500 0.88842 0.07749 0.09061 0.13610 1.17460 0.81410 0.79603 0.23400 0.81235 0.89835 0.75319 0.03007 0.10760 0.11828 1.17440 0.81395 0.76600 0.49747 1.00234 0.82130 0.76502 0.09312 0.08491 0.20874 1.17444 0.81437 0.79301 0.12437 0.84791 0.86603 0.79278 0.16562 0.05027 0.15522 1.17431 0.81404 0.74785 0.42095 0.89026 0.90442 0.81663 -0.11445 -0.08645 0.21599 1.17454 0.81398 0.79109 0.25832 0.90007 0.83170 0.75728 0.09651 0.11001 0.17113 1.17418 0.81435 0.72363 0.73398 0.94293 0.85846 0.93271 0.21459 0.14532 0.22937 0.51037 0.23069 0.50793 0.21647 0.50797 0.20602 0.51655 0.21538 0.51346 0.23823 0.49894 0.16360 0.48639 0.15947 0.48179 0.15959 0.48532 0.16924 0.49032 0.18128 0.50605 0.25207 0.50952 0.26443 0.50594 0.25060 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 31 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.241541 -0.423152 -0.280175 -0.274455 -0.244833 -0.174116 -0.404452 -0.609452 -0.045836 -0.541066 -0.134890 -0.190862 0.261428 -0.227234 0.215972 0.216444 0.095367 -0.769508 0.258939 0.275599 0.286010 0.268068 0.248312 0.337459 0.354139 0.358618 0.345439 0.328392 0.241877 0.226044 0.243465 0.00000 -2.89606927e+00 -7.38549942e-01 -1.19350955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3611 -1.8772 -0.3034 7.6027 -105.3867 -107.0652 -105.3827 14.0142 -7.3413 -2.7694 0.5582 -1.1203 0.5622 14.0142 -7.3413 -2.7694 -174.5029 -39.8963 26.8237 -24.9314 -39.1777 50.7936 3.3403 1.2840 16.0840 2.0698 -4623.7991 -1643.0564 -341.3133 659.2902 -232.5234 76.1555 -42.4980 -58.7004 -29.9194 -907.7420 -754.5455 -345.0546 7.0940 -85.0092 21.3395 0 -928.1631923 4.832E-9 4.21E-5 0.4149964,-0.8329463,0.4179498,10.4192358,-5.4580728,-2.058996 C01 [X(C10H13N3O5)] -2.8960693 -0.7385499 -0.119351 @ -0.000029817 0.000021089 0.000005679 -0.000045219 0.000054171 -0.000065871 -0.000031602 -0.000042748 -0.000014693 0.000006442 0.000007851 -0.000044793 0.000009621 0.000039410 -0.000065767 -0.000026232 -0.000059064 0.000007291 0.000001717 -0.000040587 -0.000076040 -0.000016275 0.000011677 -0.000006146 0.000059330 -0.000040215 -0.000010649 0.000006047 0.000033105 -0.000011691 0.000012004 -0.000025403 -0.000009678 0.000022981 -0.000094839 0.000085828 0.000031720 0.000054678 -0.000008047 0.000019672 0.000128081 -0.000005835 -0.000005020 0.000040916 0.000112948 -0.000023063 -0.000047082 -0.000087360 0.000032269 -0.000090643 0.000176140 0.000026863 0.000041423 -0.000063688 0.000003446 0.000041847 -0.000010337 -0.000002745 -0.000012462 -0.000016976 -0.000019822 0.000009617 0.000000411 -0.000018304 0.000002151 0.000009300 -0.000012486 0.000002511 -0.000004403 -0.000012037 -0.000030592 0.000007712 0.000015269 0.000010868 0.000079275 0.000001616 0.000034921 -0.000007851 0.000003416 -0.000023187 0.000002683 -0.000000035 -0.000009527 0.000003291 -0.000011539 -0.000004290 0.000007849 -0.000012976 -0.000005169 -0.000004393 0.000014758 -0.000008508 0.000015811 242.12409999999988 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000171228 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H13N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.12409999999988 0 1 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5949.inp" -scrdir="/scratch/" chk=000171228-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 000171228 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 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| 0.000214 0.000058 0.022280 0.005837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.917239e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.2538935402 206 484 206 67 67 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 31 31 31 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 0 242.12409999999988 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.177639 0.000000 2.948043 4.553366 0.000000 3.879226 5.301662 6.041467 0.000000 6.237293 8.687562 6.621075 4.671711 0.000000 2.422528 4.584791 3.785658 2.365447 4.116230 0.000000 4.589145 6.767090 5.827809 2.340607 2.332916 2.357116 0.000000 3.582385 4.457533 2.319884 7.382198 8.648795 5.448134 7.633309 0.000000 1.497010 3.138949 3.495784 2.800453 5.583527 1.467946 3.703081 4.684814 0.000000 2.422581 2.516796 3.240009 3.937681 6.433901 2.549790 4.747659 4.452423 1.545750 0.000000 2.420234 1.465245 3.143255 5.058378 7.723057 3.727375 6.046861 3.489500 2.429202 1.543688 0.000000 1.475113 2.498410 2.466953 5.132653 7.399846 3.559133 5.870819 2.466160 2.429540 2.418521 1.561620 0.000000 2.484826 3.788505 1.269149 6.118173 7.423380 4.110534 6.327900 1.377672 3.407874 3.210108 2.565348 1.542040 0.000000 2.964173 5.378025 3.154367 3.636683 3.639564 1.403279 2.724209 5.162340 2.495084 3.156448 4.226916 3.858837 3.857449 0.000000 3.498452 5.441341 5.198729 1.263881 3.656180 1.420713 1.397873 6.794199 2.465975 3.619199 4.855274 4.776058 5.482898 2.470371 0.000000 4.245000 6.737206 4.185844 4.171045 2.438704 2.441775 2.434891 6.271872 3.774812 4.452575 5.590654 5.194356 5.041690 1.374503 2.907183 0.000000 5.005108 7.426250 5.538750 3.686524 1.265304 2.853982 1.429192 7.534069 4.321550 5.197102 6.468718 6.164264 6.270839 2.451228 2.543238 1.470326 0.000000 5.270544 7.779924 4.409462 5.679554 2.939303 3.838008 3.820404 6.533009 5.026956 5.496071 6.493918 5.999414 5.465369 2.534296 4.415767 1.508861 2.554674 0.000000 2.119732 3.159161 4.560263 2.211885 5.946140 2.052425 3.799510 5.507350 1.104387 2.221625 2.958242 3.100338 4.324245 3.353495 2.412674 4.490620 4.728581 5.862753 0.000000 2.920716 3.424166 2.694564 4.469039 6.085193 2.656713 4.746581 4.352729 2.187800 1.102923 2.178557 2.829307 3.069387 2.763971 3.868649 3.963835 4.902643 4.796152 3.087728 0.000000 3.348995 2.661203 4.283306 3.903328 6.777853 3.086624 4.975261 5.451483 2.210833 1.101180 2.202354 3.385504 4.265601 3.873706 3.824973 5.049594 5.585823 6.169435 2.451278 1.797283 0.000000 3.362472 2.035497 3.176180 6.038429 8.381527 4.559997 6.869173 3.360753 3.403029 2.222464 1.100177 2.229895 2.673005 4.837328 5.757628 6.154477 7.155362 6.879589 4.010139 2.452515 2.730118 0.000000 2.093319 2.541127 3.355472 5.718018 8.280111 4.434750 6.671579 2.551534 3.226848 3.333212 2.196129 1.104782 2.199095 4.837440 5.523210 6.147167 7.051819 6.957668 3.631489 3.881883 4.166841 2.776210 0.000000 2.724606 5.035174 2.079972 4.475095 4.585055 2.112292 3.816902 4.194650 2.625246 2.938727 3.722953 3.245942 2.919161 1.096651 3.417913 2.167027 3.468900 2.799523 3.669897 2.368589 3.843861 4.172565 4.267354 0.000000 2.956460 0.991731 4.943207 4.605055 8.346341 4.258043 6.289070 4.974449 2.813916 2.643345 2.029641 2.735581 4.206459 5.250516 4.913845 6.573269 7.095810 7.745407 2.521646 3.697139 2.711079 2.875813 2.726865 5.088859 0.000000 5.432996 7.483307 6.844094 2.532144 2.518769 3.278964 1.025056 8.602326 4.514271 5.579567 6.888824 6.758356 7.304151 3.749259 2.058873 3.359925 2.095404 4.637681 4.414297 5.656215 5.682224 7.745712 7.502781 4.841603 6.922234 0.000000 4.431740 5.387815 2.554201 8.149626 8.950330 6.078757 8.171870 1.020705 5.475683 5.185514 4.338463 3.408024 2.071611 5.582420 7.455365 6.559044 7.907357 6.587944 6.372436 4.904172 6.187868 4.066096 3.570879 4.544381 5.948372 9.165967 0.000000 3.813699 4.328547 3.240467 7.675906 9.346342 5.954676 8.169459 1.018909 5.024767 4.857583 3.672051 2.633540 2.105510 5.857198 7.229049 7.021902 8.202111 7.393416 5.694147 4.961782 5.795295 3.601105 2.273511 4.970468 4.822872 9.098205 1.757173 0.000000 6.147808 8.428583 5.166338 6.162647 2.921898 4.481933 4.175823 7.384288 5.713701 6.024582 7.139719 6.829009 6.295294 3.265612 4.921365 2.163689 2.845407 1.105268 6.518532 5.241578 6.563961 7.453622 7.838088 3.583243 8.420490 4.881519 7.399568 8.280249 0.000000 5.057130 7.459393 3.629919 6.176576 4.021801 4.059882 4.601012 5.733470 5.001847 5.276913 6.086942 5.541464 4.769778 2.657552 4.932222 2.166508 3.487533 1.102849 5.964132 4.477892 6.055298 6.339940 6.497923 2.462634 7.550640 5.505905 5.678101 6.649738 1.796593 0.000000 5.770707 8.521206 5.074108 6.140782 2.925225 4.474185 4.160139 7.013358 5.692946 6.350012 7.270531 6.595568 6.045735 3.259501 4.902481 2.162845 2.841102 1.105189 6.464174 5.735937 7.069129 7.715515 7.466220 3.561183 8.426090 4.863129 7.032657 7.834027 1.769135 1.795562 0.000000 C10H13N3O5 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 0 242.12409999999988 AuxInfo=1/0/N:18,10,14,16,11,9,12,13,17,15,8,7,6,2,3,5,4,1/CRV:3.3,4.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31OOO1O1O1NNNCCCCC3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s9;s2s10;s1s11;s3s8s12;s6;s4s6s7;s14;s5s7s16;s16;s9;s10;s10;s11;s12;s14;s2;s7;s8;s8;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6991164 0.2719328 0.2102100 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= 9045 NPrTT= 46777 LenC2= 8116 LenP2D= 26792. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.37D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -927.705854808899 -927.160824994253 0.545029814646 -927.826357547922 -0.665532553669 -928.147006622158 -0.320649074236 -928.154054506154 -0.007047883997 -928.161153201110 -0.007098694955 -928.162674960067 -0.001521758957 -928.162850242208 -0.000175282141 -928.162885254997 -0.000035012789 -928.162890008412 -0.000004753415 -928.163164539637 -0.000274531224 -928.163163987124 0.000000552513 -928.163164942078 -0.000000954954 -928.163165023358 -0.000000081279 -928.163165087023 -0.000000063665 -928.163165092174 -0.000000005151 -928.163165092678 -0.000000000504 -928.163165092703 -0.000000000025 -928.163165092738 -0.000000000035 -928.163165093 19 9.240645407600e+02 -4.930699683187e+03 1.699218083794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 402653184 MDV= 175201272 LenX= 175201272 LenY= 175158395 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747202. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.70D-15 1.04D-09 XBig12= 3.83D+02 1.29D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.97D+02 2.10D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 5.28D-01 8.19D-02. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 3.86D-04 1.96D-03. 78 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 7.71D-08 2.33D-05. 11 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 6.89D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 1.36D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.784 8.724 154.485 5.889 5.321 87.888 362.339 44.526 282.970 18.288 21.597 150.786 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.400S 2017-09-24T22:21:18.000+02:00 -18.79700 -18.78924 -18.76781 -18.75346 -18.74289 -14.07265 -14.05765 -14.05296 -10.05000 -10.03745 -10.01303 -10.01270 -9.99162 -9.98927 -9.95690 -9.93084 -9.92630 -9.89229 -0.99607 -0.98572 -0.97055 -0.95369 -0.95149 -0.89808 -0.86292 -0.85310 -0.74798 -0.73770 -0.71202 -0.64797 -0.63054 -0.61605 -0.59440 -0.56740 -0.55367 -0.52574 -0.51757 -0.50410 -0.49278 -0.47602 -0.45542 -0.45081 -0.43189 -0.42359 -0.41196 -0.40001 -0.38925 -0.38226 -0.37855 -0.37311 -0.36482 -0.35720 -0.35569 -0.34509 -0.34203 -0.33300 -0.32436 -0.30603 -0.29909 -0.26483 -0.26121 -0.25323 -0.24444 -0.23891 -0.22991 -0.21152 -0.20701 -0.07487 -0.06397 -0.03778 0.00965 0.02512 0.03834 0.05404 0.06591 0.07020 0.07216 0.08533 0.09368 0.10226 0.10802 0.11343 0.11757 0.12898 0.13963 0.14319 0.15102 0.15519 0.16525 0.16901 0.17850 0.18055 0.19376 0.20025 0.20526 0.22416 0.22817 0.23845 0.24193 0.25175 0.26290 0.27115 0.27448 0.28129 0.29598 0.30303 0.30951 0.31334 0.32769 0.33263 0.33563 0.35089 0.35713 0.35913 0.36641 0.37315 0.37834 0.38945 0.39062 0.40115 0.40886 0.42091 0.43796 0.45615 0.46140 0.46655 0.47369 0.48337 0.49492 0.50766 0.51949 0.53153 0.55328 0.55664 0.57604 0.59877 0.61241 0.62854 0.65156 0.66677 0.69833 0.71778 0.72473 0.76158 0.76376 0.76616 0.79099 0.79594 0.80416 0.81848 0.82599 0.84544 0.86014 0.87956 0.88158 0.89237 0.90164 0.91752 0.92217 0.93631 0.94153 0.97238 0.98052 1.00489 1.02424 1.06408 1.06522 1.07861 1.07973 1.10697 1.12450 1.12869 1.13716 1.16280 1.20049 1.22310 1.24547 1.26721 1.31239 1.38529 1.39139 1.46884 1.52731 1.67083 1.69087 1.71104 1.75428 1.78463 22.30711 22.36682 22.39925 22.47381 22.53636 22.54975 22.57056 22.62505 22.62916 22.74609 31.41637 31.45823 31.47765 41.48678 41.53394 41.53955 41.54598 41.56327 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 31 O O O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.241505 -0.423166 -0.280182 -0.274437 -0.244822 -0.174143 -0.404495 -0.609457 -0.045752 -0.541136 -0.134714 -0.191092 0.261495 -0.227173 0.215967 0.216436 0.095369 -0.769553 0.258934 0.275592 0.286001 0.268050 0.248355 0.337434 0.354136 0.358623 0.345439 0.328390 0.241885 0.226050 0.243474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N N N C C C C C C C C C C -0.241505 -0.069030 -0.280182 -0.274437 -0.244822 -0.174143 -0.045873 0.064371 0.213181 0.020458 0.133336 0.057263 0.261495 0.110261 0.215967 0.216436 0.095369 -0.058144 0.00000 -2.86935926e+00 8.44716357e-01 -2.97175552e-03 1.95784473e+02 8.72396274e+00 1.54484879e+02 5.88855337e+00 5.32106335e+00 8.78876454e+01 -7.2096 -4.4974 -0.0004 0.0002 0.0003 7.8843 30.7042 48.1085 65.0660 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5870 48.0878 65.0518 75.6923 104.9393 117.8518 134.3272 149.5936 173.9146 178.2982 229.2450 255.1359 269.2377 275.9571 308.1382 345.4066 353.3839 380.1826 393.3929 429.9413 466.9112 471.0679 529.7582 541.6452 589.7882 601.3572 623.0401 644.9743 699.3112 713.2132 717.5137 724.3200 744.5358 763.8888 780.2812 823.4139 860.4501 873.9426 879.9776 935.7476 948.5286 957.8421 998.4832 1014.1032 1042.7844 1057.7742 1064.5631 1068.5655 1121.5418 1137.4506 1165.2765 1188.4231 1235.3528 1253.0776 1266.7632 1268.2561 1291.5654 1301.6408 1323.4131 1348.3991 1371.9835 1374.7479 1381.0489 1396.7964 1405.9329 1440.4784 1449.1085 1453.8123 1473.8396 1595.7833 1619.4156 1635.9875 1645.2773 1667.7937 2987.0657 3035.3152 3038.8129 3042.0207 3066.2629 3095.7536 3099.8721 3108.1292 3112.6656 3513.8363 3525.7703 3553.7710 3665.3059 4.8491 7.3608 6.3956 6.2408 4.9436 4.0967 1.1268 5.9271 7.4752 4.1091 4.0486 6.3548 4.0922 3.3031 1.3557 5.9009 3.5359 9.8353 3.9802 3.1708 3.9234 5.6975 1.1553 4.5105 4.1219 1.6743 3.0839 3.9374 2.6171 4.1019 3.8611 5.4466 7.4441 5.8828 2.2537 3.3245 3.5712 3.3791 4.2312 2.3922 2.2559 1.4009 4.1292 1.9659 2.3182 1.4592 1.9469 2.3890 2.4029 4.2727 1.7574 1.3656 5.2630 1.5603 1.4675 2.6994 1.4028 1.5364 1.3802 1.8629 1.8348 2.1709 1.3452 1.8024 1.2961 1.6729 1.1314 1.0439 1.0779 1.6263 5.6707 7.6872 2.8619 5.6855 1.0364 1.0849 1.0828 1.0661 1.0974 1.0888 1.1007 1.0983 1.1040 1.0452 1.0769 1.0663 1.1043 0.0027 0.0100 0.0159 0.0211 0.0321 0.0335 0.0120 0.0781 0.1332 0.0770 0.1254 0.2437 0.1748 0.1482 0.0758 0.4148 0.2602 0.8376 0.3629 0.3453 0.5039 0.7449 0.1910 0.7797 0.8448 0.3567 0.7053 0.9650 0.7541 1.2293 1.1712 1.6836 2.4313 2.0225 0.8085 1.3281 1.5578 1.5206 1.9304 1.2341 1.1958 0.7572 2.4255 1.1912 1.4852 0.9619 1.3000 1.6072 1.7808 3.2570 1.4060 1.1363 4.7322 1.4435 1.3874 2.5582 1.3788 1.5337 1.4243 1.9956 2.0349 2.4173 1.5117 2.0719 1.5095 2.0452 1.3998 1.3000 1.3795 2.4400 8.7620 12.1221 4.5645 9.3176 5.4483 5.8888 5.8914 5.8127 6.0790 6.1478 6.2315 6.2515 6.3018 7.6036 7.8874 7.9340 8.7407 3.3320 2.6768 6.5393 6.4429 6.0826 8.2112 0.6781 0.2110 5.2931 1.5171 1.4917 9.2782 6.4381 7.3885 87.9076 10.0573 12.0807 21.2698 3.9234 23.5113 2.8980 10.9093 76.5631 26.8513 5.6579 140.4274 31.8576 7.5786 18.2258 26.0901 5.3072 19.1429 6.6159 24.2327 113.6588 26.8796 12.2276 15.6855 60.0854 9.6471 38.4709 17.1106 154.1637 47.5134 37.0811 7.1771 11.4727 26.9489 61.3513 14.4428 18.1071 131.2481 9.9051 17.5737 11.3976 222.3954 58.1737 20.7718 68.1988 40.5523 89.1332 10.0212 61.4262 17.9750 13.1154 53.1878 32.1239 11.6418 4.3415 37.9407 257.4944 365.9914 245.5508 534.2154 20.9612 24.2376 19.0459 5.0605 15.2322 11.0939 22.6086 118.1419 7.9352 58.7182 56.9842 12.8139 32.3238 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.09 -0.03 0.03 -0.03 -0.09 0.03 0.06 -0.12 -0.01 -0.02 0.12 0.03 -0.06 0.11 0.01 0.02 -0.06 0.02 -0.04 0.10 -0.21 -0.05 0.30 0.00 0.03 -0.07 0.01 -0.01 -0.06 0.01 -0.02 -0.05 0.00 0.03 -0.03 -0.05 0.02 0.04 0.02 0.03 -0.11 0.01 -0.02 0.06 0.03 0.00 -0.07 0.03 -0.03 0.05 0.04 0.01 -0.14 -0.01 0.04 -0.11 0.01 -0.01 -0.05 0.03 -0.02 -0.08 0.00 -0.06 -0.04 0.01 0.04 -0.04 0.02 0.04 -0.20 0.05 -0.01 -0.09 0.01 -0.06 0.19 -0.25 -0.07 0.38 -0.28 -0.08 0.42 0.00 0.05 -0.12 0.05 0.04 -0.22 0.09 -0.05 -0.14 0.05 0.06 0.01 -0.02 -0.05 -0.25 -0.02 -0.08 0.31 0.02 -0.05 0.27 -0.03 0.06 -0.19 -0.01 -0.02 0.07 0.00 0.00 0.07 0.16 0.12 0.00 -0.01 -0.01 0.00 -0.07 -0.09 -0.03 -0.04 -0.07 -0.10 0.03 0.04 -0.02 0.05 0.02 0.11 -0.02 0.00 0.00 0.00 -0.03 0.15 -0.03 0.02 -0.09 -0.02 0.03 -0.08 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