Gaussian 09 GINC-KIMIK2097 CBGUSER 000131587 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10875.inp" -scrdir="/scratch/" chk=000131587.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 12 12 12 14 14 15 15 16 16 17 18 5 13 10 11 13 10 11 7 16 27 28 29 9 10 19 20 11 21 22 13 14 15 17 23 18 24 17 18 25 26 1.3816 1.3698 1.2212 1.2212 1.2217 1.3586 1.3587 1.3752 1.4106 1.0136 1.0189 1.0193 1.5302 1.5049 1.0939 1.0938 1.5048 1.0939 1.0939 1.485 1.3798 1.3798 1.395 1.086 1.3948 1.0859 1.3948 1.3949 1.0866 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 1 1 10 7 7 16 6 6 28 9 9 9 10 10 19 8 8 8 11 11 21 2 2 5 3 3 5 13 13 14 1 1 4 12 12 17 12 12 18 6 6 17 14 14 16 15 15 16 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 11 11 16 27 27 28 29 29 10 19 20 19 20 20 11 21 22 21 22 22 5 8 8 5 9 9 14 15 15 4 12 12 17 23 23 18 24 24 17 18 18 16 25 25 16 26 26 113.3473 121.6059 121.6221 116.681 121.7542 118.1458 117.8042 108.577 108.6395 106.0108 105.0677 111.3071 111.2698 109.7983 109.8092 109.5043 105.0806 111.2708 111.3009 109.8121 109.8001 109.493 128.6185 124.8965 106.4825 128.6165 124.9063 106.4745 118.8929 118.9047 122.2024 125.2965 111.5056 123.1972 118.8925 121.753 119.3538 118.9042 122.4335 118.6574 120.0138 119.9856 120.0006 120.0027 117.9301 122.0656 119.9977 119.2961 120.706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 5 5 1 1 11 11 1 1 10 10 16 16 27 27 7 7 27 27 10 10 10 19 19 19 20 20 20 9 9 19 19 20 20 8 8 21 21 22 22 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 24 6 6 18 18 6 6 17 17 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 5 13 13 10 10 10 10 11 11 11 11 7 7 7 7 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 10 11 4 12 2 8 2 8 3 9 3 9 28 29 28 29 17 18 17 18 11 21 22 11 21 22 11 21 22 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 17 23 17 23 18 24 18 24 16 25 16 25 16 26 16 26 14 25 14 25 15 26 15 26 89.9916 -93.5924 -0.3034 179.9986 0.8762 -178.569 -175.7084 4.8463 -0.8556 178.5668 175.7284 -4.8492 -155.9902 89.1467 41.6006 -73.2625 13.8747 -166.0548 176.3414 -3.5881 -0.0047 -118.7937 118.7857 -118.7885 122.4225 0.0019 118.7727 -0.0163 -122.4369 177.8993 -2.6292 -62.3082 117.1633 58.1453 -122.3831 -177.9137 2.6366 -58.1497 122.4006 62.293 -117.1567 149.7007 -30.0048 -30.3527 149.9418 179.9471 -0.3539 0.0023 179.7013 -179.9444 -0.7647 0.0004 179.1801 -0.0043 179.5417 -179.7107 -0.1647 -0.001 179.8235 -179.212 0.6125 -179.9257 0.5476 0.0038 -179.523 179.9284 0.1064 -0.001 -179.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7244 LenP2D= 23821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.44D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00554 0.00635 0.01294 0.01449 0.01554 0.01576 0.01782 0.01902 0.01981 0.02115 0.02141 0.02153 0.02156 0.02169 0.02204 0.02251 0.02265 0.02335 0.02840 0.03269 0.04100 0.04482 0.05394 0.05559 0.05757 0.08768 0.08814 0.08953 0.11478 0.15610 0.15866 0.16000 0.16001 0.16005 0.16090 0.16754 0.21916 0.21996 0.22695 0.22808 0.23426 0.24059 0.24591 0.24892 0.24999 0.25007 0.25023 0.25133 0.25897 0.26760 0.29542 0.30671 0.32115 0.33621 0.34365 0.34392 0.34408 0.34470 0.35182 0.35221 0.35276 0.35338 0.38738 0.42482 0.43330 0.43724 0.44508 0.44742 0.45437 0.45731 0.46494 0.48100 0.48633 0.48915 0.49962 0.51960 0.52506 0.93591 0.94812 0.98862 RFO step: Lambda=-1.05898923D-06. 1 2 3 0.00158083 0.00000416 0.00000000 0.00000802 0.00000744 0.00000744 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 2.67232 2.81313 2.35625 2.35596 2.34804 2.68462 2.68519 2.63433 2.63907 1.93721 1.92959 1.92994 2.93467 2.89706 2.08441 2.08483 2.89723 2.08500 2.08433 2.76578 2.69262 2.69231 2.64615 2.06977 2.64547 2.06549 2.69453 2.70154 2.06490 2.07333 1.94481 2.12665 2.12717 2.02839 2.13146 2.09069 2.06103 2.03341 2.03409 2.04765 1.85486 1.96926 1.97339 1.89006 1.90083 1.87323 1.85511 1.97312 1.96978 1.89944 1.89116 1.87303 2.19182 2.24834 1.84298 2.19196 2.24860 1.84260 2.06056 2.14552 2.07710 2.10401 1.91583 2.26334 2.11250 2.07006 2.10063 2.10095 2.08635 2.09589 2.12280 2.07603 2.08435 2.09056 2.12425 2.06837 2.10091 2.09179 2.09048 1.54105 -1.55143 0.00028 -3.14145 0.01681 -3.13442 3.11191 -0.03932 -0.01298 3.13504 -3.10807 0.03995 -1.87962 1.86705 1.26735 -1.26917 0.00084 -3.14065 3.13714 -0.00434 0.00100 -2.08165 2.07159 -2.06781 2.13273 0.00278 2.08536 0.00271 -2.12723 -3.13065 0.02100 -1.01038 2.14126 1.02141 -2.11013 3.12568 -0.02262 -1.02733 2.10755 1.00407 -2.14423 3.13652 -0.00522 -0.00512 3.13633 3.14157 0.00034 0.00003 -3.14120 -3.14124 0.00025 0.00031 -3.14139 -0.00022 3.14098 3.14100 -0.00099 -0.00044 -3.14122 3.14125 0.00048 -3.14140 0.00058 0.00008 -3.14112 -3.14145 -0.00067 0.00025 3.14103 0.00015 -0.00009 -0.00042 -0.00027 0.00015 0.00021 0.00003 0.00014 -0.00003 -0.00004 -0.00002 -0.00011 -0.00014 -0.00006 0.00002 -0.00001 -0.00008 0.00000 0.00001 -0.00006 0.00007 0.00001 -0.00012 0.00000 -0.00011 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00011 -0.00009 -0.00002 0.00002 -0.00007 0.00005 0.00000 -0.00004 0.00007 0.00008 -0.00004 0.00002 0.00003 -0.00008 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00004 -0.00008 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00006 0.00003 -0.00009 0.00002 -0.00007 0.00005 0.00002 -0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00008 0.00003 -0.00006 0.00004 -0.00002 0.00001 -0.00003 -0.00001 0.00008 0.00000 0.00006 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00005 0.00001 0.00004 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00000 0.00006 -0.00006 0.00007 -0.00004 0.00003 -0.00008 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00016 -0.00005 0.00008 0.00004 0.00001 0.00001 0.00009 -0.00048 -0.00004 -0.00001 -0.00010 -0.00024 0.00014 -0.00006 0.00000 -0.00004 -0.00003 0.00000 -0.00003 -0.00007 0.00001 0.00013 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00054 -0.00008 -0.00010 0.00015 0.00010 0.00001 0.00001 0.00052 0.00016 0.00045 0.00001 0.00006 0.00001 0.00015 -0.00026 0.00003 0.00005 0.00013 -0.00005 0.00010 -0.00027 0.00002 0.00007 -0.00001 -0.00008 0.00013 -0.00002 -0.00014 -0.00020 0.00026 -0.00006 -0.00007 0.00008 -0.00004 0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00104 -0.00041 0.00019 0.00060 -0.00121 0.00112 -0.00181 0.00053 -0.00082 -0.00055 -0.00022 0.00005 0.00333 0.00143 -0.00012 -0.00202 -0.00151 -0.00160 0.00188 0.00179 0.00090 0.00066 0.00057 0.00068 0.00044 0.00035 0.00059 0.00035 0.00026 0.00157 -0.00086 0.00172 -0.00071 0.00170 -0.00073 -0.00031 -0.00059 -0.00006 -0.00034 -0.00013 -0.00041 0.00007 0.00053 0.00026 0.00072 -0.00024 0.00006 -0.00042 -0.00012 0.00026 -0.00008 0.00045 0.00012 0.00007 0.00009 -0.00023 -0.00021 -0.00013 -0.00023 0.00020 0.00010 0.00016 0.00014 0.00026 0.00023 -0.00014 -0.00003 -0.00023 -0.00012 0.00052 -0.00019 -0.00039 -0.00026 0.00019 0.00033 0.00007 0.00026 -0.00001 -0.00005 -0.00002 -0.00017 -0.00060 -0.00009 0.00001 0.00005 -0.00014 -0.00001 0.00007 -0.00015 0.00015 -0.00008 -0.00023 0.00000 -0.00023 0.00012 0.00000 0.00006 0.00002 -0.00003 0.00074 0.00043 -0.00021 -0.00022 0.00028 -0.00042 0.00016 0.00080 0.00036 0.00107 0.00020 -0.00006 0.00002 0.00034 -0.00020 -0.00028 0.00005 -0.00007 0.00003 0.00033 -0.00003 -0.00029 -0.00009 0.00020 -0.00010 -0.00015 0.00009 0.00006 0.00025 -0.00014 -0.00011 0.00031 -0.00001 -0.00030 0.00008 -0.00036 0.00027 0.00005 -0.00026 0.00021 0.00002 0.00007 -0.00009 0.00000 0.00024 -0.00023 0.00007 0.00009 -0.00017 0.00042 0.00015 -0.00094 -0.00136 -0.00088 -0.00008 -0.00062 0.00018 -0.00024 0.00071 -0.00052 0.00043 0.00561 0.00165 0.00147 -0.00248 -0.00153 -0.00106 0.00254 0.00301 0.00095 0.00055 0.00096 0.00044 0.00004 0.00045 0.00084 0.00044 0.00086 0.00014 -0.00070 0.00037 -0.00047 0.00011 -0.00073 0.00015 -0.00084 0.00028 -0.00071 0.00010 -0.00089 0.00041 -0.00006 -0.00016 -0.00063 -0.00003 -0.00053 0.00052 0.00002 0.00004 0.00056 -0.00053 -0.00002 -0.00018 0.00012 0.00033 0.00063 0.00020 0.00004 -0.00031 -0.00048 0.00031 0.00003 -0.00016 -0.00045 -0.00032 -0.00015 0.00015 0.00031 0.00036 -0.00025 -0.00031 -0.00022 0.00020 0.00034 0.00016 -0.00022 -0.00005 -0.00006 -0.00011 -0.00041 -0.00046 -0.00015 0.00001 0.00001 -0.00018 -0.00001 0.00004 -0.00021 0.00016 0.00005 -0.00022 0.00001 -0.00023 0.00008 0.00000 0.00007 0.00003 -0.00001 0.00020 0.00036 -0.00030 -0.00007 0.00034 -0.00046 0.00012 0.00131 0.00050 0.00151 0.00021 0.00000 0.00003 0.00049 -0.00046 -0.00025 0.00010 0.00007 -0.00003 0.00044 -0.00030 -0.00027 -0.00001 0.00020 -0.00017 -0.00001 0.00008 -0.00007 0.00005 0.00013 -0.00017 0.00025 0.00008 -0.00033 0.00011 -0.00038 0.00027 0.00007 -0.00024 0.00018 0.00005 0.00002 -0.00007 0.00000 0.00024 -0.00025 0.00006 0.00011 -0.00017 -0.00061 -0.00027 -0.00075 -0.00076 -0.00209 0.00104 -0.00243 0.00071 -0.00106 0.00016 -0.00074 0.00048 0.00894 0.00308 0.00136 -0.00451 -0.00304 -0.00266 0.00442 0.00480 0.00185 0.00120 0.00154 0.00112 0.00048 0.00081 0.00143 0.00079 0.00112 0.00171 -0.00156 0.00209 -0.00118 0.00181 -0.00146 -0.00016 -0.00144 0.00022 -0.00105 -0.00003 -0.00131 0.00048 0.00047 0.00010 0.00009 -0.00026 -0.00047 0.00010 -0.00010 0.00030 0.00048 -0.00009 0.00010 -0.00011 0.00021 0.00010 0.00042 0.00008 -0.00020 -0.00011 -0.00038 0.00048 0.00017 0.00010 -0.00021 -0.00045 -0.00018 -0.00008 0.00019 2.67268 2.81288 2.35594 2.35573 2.34823 2.68496 2.68535 2.63411 2.63902 1.93714 1.92948 1.92953 2.93421 2.89690 2.08442 2.08484 2.89705 2.08499 2.08437 2.76556 2.69278 2.69236 2.64593 2.06978 2.64524 2.06558 2.69453 2.70161 2.06492 2.07332 1.94502 2.12701 2.12687 2.02832 2.13180 2.09023 2.06115 2.03471 2.03459 2.04915 1.85507 1.96926 1.97342 1.89055 1.90037 1.87298 1.85521 1.97319 1.96975 1.89988 1.89086 1.87276 2.19182 2.24854 1.84281 2.19195 2.24868 1.84253 2.06061 2.14565 2.07693 2.10426 1.91591 2.26301 2.11261 2.06968 2.10090 2.10102 2.08610 2.09606 2.12285 2.07605 2.08428 2.09057 2.12449 2.06813 2.10097 2.09191 2.09031 1.54043 -1.55169 -0.00047 3.14098 0.01472 -3.13337 3.10948 -0.03861 -0.01404 3.13520 -3.10881 0.04043 -1.87068 1.87013 1.26871 -1.27367 -0.00221 3.13987 3.14156 0.00045 0.00285 -2.08044 2.07313 -2.06669 2.13320 0.00359 2.08679 0.00350 -2.12611 -3.12894 0.01944 -1.00829 2.14009 1.02322 -2.11159 3.12552 -0.02406 -1.02711 2.10650 1.00404 -2.14554 3.13700 -0.00475 -0.00502 3.13642 3.14131 -0.00012 0.00013 -3.14130 -3.14094 0.00073 0.00022 -3.14129 -0.00033 3.14119 3.14110 -0.00057 -0.00037 -3.14142 3.14115 0.00010 -3.14092 0.00075 0.00018 -3.14133 3.14128 -0.00086 0.00017 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000422 0.000064 0.007578 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730595e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 9 12 12 12 14 14 15 15 16 16 17 18 5 13 10 11 13 10 11 7 16 27 28 29 9 10 19 20 11 21 22 13 14 15 17 23 18 24 17 18 25 26 1.4141 1.4886 1.2469 1.2467 1.2425 1.4206 1.4209 1.394 1.3965 1.0251 1.0211 1.0213 1.553 1.5331 1.103 1.1032 1.5331 1.1033 1.103 1.4636 1.4249 1.4247 1.4003 1.0953 1.3999 1.093 1.4259 1.4296 1.0927 1.0972 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 1 1 10 7 7 16 6 6 28 9 9 9 10 10 19 8 8 8 11 11 21 2 2 5 3 3 5 13 13 14 1 1 4 12 12 17 12 12 18 6 6 17 14 14 16 15 15 16 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 10 11 11 16 27 27 28 29 29 10 19 20 19 20 20 11 21 22 21 22 22 5 8 8 5 9 9 14 15 15 4 12 12 17 23 23 18 24 24 17 18 18 16 25 25 16 26 26 111.4296 121.8481 121.8779 116.2184 122.1235 119.7877 118.0881 116.5056 116.5446 117.3215 106.2759 112.8304 113.0669 108.2927 108.9097 107.3283 106.2898 113.0517 112.86 108.83 108.3553 107.3169 125.5823 128.8203 105.5947 125.5901 128.8352 105.5735 118.0615 122.9292 119.0093 120.551 109.769 129.68 121.0372 118.6056 120.3572 120.3754 119.539 120.0856 121.6274 118.948 119.4246 119.7804 121.7107 118.5089 120.3731 119.851 119.7759 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 5 5 1 1 11 11 1 1 10 10 16 16 27 27 7 7 27 27 10 10 10 19 19 19 20 20 20 9 9 19 19 20 20 8 8 21 21 22 22 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 24 6 6 18 18 6 6 17 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 5 13 13 10 10 10 10 11 11 11 11 7 7 7 7 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 10 11 4 12 2 8 2 8 3 9 3 9 28 29 28 29 17 18 17 18 11 21 22 11 21 22 11 21 22 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 17 23 17 23 18 24 18 24 16 25 16 25 16 26 16 26 14 25 14 25 15 26 15 88.2955 -88.8903 0.0158 180.0084 0.963 -179.5889 178.2992 -2.2527 -0.7437 179.6245 -178.079 2.2892 -107.6943 106.974 72.6138 -72.7179 0.0479 180.0542 179.7448 -0.2489 0.0575 -119.2695 118.6936 -118.4767 122.1963 0.1594 119.4823 0.1553 -121.8816 -179.373 1.2031 -57.8907 122.6854 58.5225 -120.9015 179.0882 -1.2961 -58.8618 120.7538 57.5289 -122.8555 179.7095 -0.2989 -0.2934 179.6983 179.9988 0.0196 0.0016 -179.9777 -179.9796 0.0144 0.0176 -179.9884 -0.0126 179.9646 179.9662 -0.0565 -0.0254 -179.9787 179.9806 0.0273 -179.9888 0.0332 0.0049 -179.9731 180.008 -0.0386 0.0141 -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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.1353999999999 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853555 0.000000 2.853947 4.609249 0.000000 2.302791 3.629721 3.726989 0.000000 1.381557 2.325546 2.325618 2.637243 0.000000 6.287853 8.279587 8.296497 6.405284 7.652610 0.000000 7.293756 9.125652 9.322525 7.054948 8.621003 1.375162 0.000000 3.627600 2.420480 3.593368 4.198760 2.295745 9.826351 10.724713 0.000000 3.627600 3.593236 2.420481 4.226889 2.295658 9.831000 10.780701 1.530205 0.000000 2.392022 1.221224 3.485967 3.259285 1.358581 8.438418 9.342640 1.504852 2.409013 0.000000 2.392325 3.486016 1.221191 3.314078 1.358713 8.446827 9.439767 2.409154 1.504767 2.312912 0.000000 2.360739 4.534694 4.573592 2.384186 3.617028 4.169673 5.031148 5.746385 5.756526 4.447719 4.467767 0.000000 1.369829 3.446680 3.499424 1.221680 2.298943 5.654670 6.484602 4.335310 4.349230 3.141787 3.171038 1.484998 0.000000 3.575638 5.229314 5.797561 2.884648 4.714746 3.705490 4.236750 6.647594 6.802184 5.339851 5.626689 1.379803 2.467615 0.000000 2.733271 5.232027 4.668795 3.549498 4.090216 3.705113 4.840521 6.357577 6.210179 5.073820 4.790204 1.379832 2.467789 2.415990 0.000000 4.914751 6.958478 6.981034 5.017983 6.267736 1.410555 2.433601 8.436192 8.442291 7.065089 7.076331 2.759119 4.244116 2.416055 2.415915 0.000000 4.704973 6.433258 6.901637 4.258566 5.952561 2.429685 2.846731 7.964599 8.093646 6.611049 6.844091 2.389532 3.746764 1.394989 2.789664 1.394793 0.000000 4.101397 6.435352 5.984710 4.734125 5.471064 2.429446 3.685963 7.724039 7.602714 6.397962 6.174637 2.389514 3.746771 2.789816 1.394774 1.394917 2.415967 0.000000 4.272511 2.780306 4.295063 4.289111 3.015330 10.265346 11.057709 1.093924 2.180527 2.139256 3.155099 6.144506 4.698219 6.873059 6.938668 8.866060 8.237136 8.291801 0.000000 4.316310 2.756957 4.279280 5.193699 3.050320 10.504213 11.454634 1.093840 2.179997 2.139331 3.154573 6.533817 5.196470 7.472296 7.030514 9.141028 8.743809 8.369270 1.786667 0.000000 4.316581 4.279335 2.757109 5.228417 3.050471 10.511090 11.534434 2.180078 1.093931 3.154684 2.139361 6.547611 5.214340 7.680908 6.827790 9.149845 8.922198 8.199109 2.931803 2.323859 0.000000 4.272534 4.294918 2.780283 4.330897 3.015238 10.272144 11.140162 2.180450 1.093926 3.154902 2.139205 6.158938 4.717747 7.099194 6.732816 8.874912 8.426128 8.119673 2.325087 2.931733 1.786618 0.000000 3.937253 5.114714 6.091931 2.667282 4.852600 4.574634 4.875584 6.520848 6.793840 5.291087 5.787274 2.158833 2.695311 1.086040 3.404511 3.395808 2.147278 3.875798 6.573948 7.393669 7.758189 6.981404 0.000000 2.471329 5.140029 4.009797 3.849086 3.722351 4.566899 5.785171 5.999035 5.705620 4.819751 4.247474 2.165697 2.707331 3.408765 1.085881 3.390699 3.875274 2.139441 6.711590 6.592908 6.185023 6.310906 4.315416 0.000000 5.644576 7.118188 7.853184 4.922892 6.829083 2.694073 2.558760 8.726156 8.932953 7.384787 7.749749 3.362838 4.598772 2.132299 3.875743 2.176095 1.086608 3.414125 8.899641 9.523737 9.810812 9.206138 2.436367 4.961506 0.000000 4.745428 7.141945 6.382249 5.660637 6.084946 2.670429 4.024366 8.350997 8.144121 7.061324 6.686348 3.372652 4.613355 3.876756 2.147258 2.162380 3.405736 1.087002 9.010447 8.922883 8.627896 8.718014 4.962764 2.447453 4.324014 0.000000 6.670003 8.792168 8.528922 7.039670 8.046935 1.013617 2.057554 10.271837 10.197798 8.899274 8.769843 4.728093 6.192523 4.497933 3.988014 2.085884 3.329515 2.600075 10.794006 10.902940 10.797157 10.686841 5.442971 4.671012 3.698429 2.406173 0.000000 8.107732 9.868356 10.192784 7.996828 9.454003 1.955012 1.018931 11.556574 11.649601 10.143710 10.303520 5.909889 7.375791 5.152623 5.621566 3.232921 3.759305 4.380316 11.916416 12.241953 12.375399 12.053302 5.789247 6.514739 3.435275 4.544313 2.276823 0.000000 7.646729 9.646591 9.436550 7.252516 8.948636 1.956008 1.019273 11.080940 11.020656 9.759514 9.656023 5.345010 6.765639 4.570492 5.155856 2.882097 3.256093 4.037005 11.394290 11.866342 11.781029 11.305137 5.177381 6.069819 2.969070 4.337749 2.445971 1.627898 0.000000 1.3014760 0.1749061 0.1668820 -14.04810 -14.03626 -10.03250 -10.02667 -10.02591 -9.95542 -9.92414 -9.92385 -9.91142 -9.90951 -9.90753 -9.90578 -9.89824 -1.10402 -1.00095 -0.98821 -0.97090 -0.94307 -0.89265 -0.80651 -0.76065 -0.74380 -0.68973 -0.68091 -0.66265 -0.63282 -0.60462 -0.57122 -0.56286 -0.50862 -0.50104 -0.49207 -0.48497 -0.46712 -0.45736 -0.43956 -0.42910 -0.41350 -0.40545 -0.40023 -0.39474 -0.39239 -0.38944 -0.37782 -0.36814 -0.36466 -0.35633 -0.34972 -0.33512 -0.31498 -0.31457 -0.29609 -0.28404 -0.26263 -0.24111 -0.24001 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13245 0.85905 0.96078 0.92723 0.88508 1.31706 1.20902 0.13263 0.42628 0.33289 1.13249 0.85918 0.97777 0.83683 1.29547 1.08518 1.01318 0.39517 0.24867 0.32301 1.13249 0.85918 0.97722 0.83672 1.30046 1.06616 1.02835 0.40206 0.22312 0.34495 1.13248 0.85918 0.97458 0.84838 1.28839 1.02963 1.07908 0.40034 0.34692 0.25261 1.15922 0.83084 0.85367 0.60437 0.84645 1.06417 1.17831 0.08442 0.06731 0.35873 1.15903 0.83131 0.81541 0.71417 0.92244 1.09531 1.10275 0.14129 0.31409 0.33770 1.15942 0.83095 0.85636 0.79118 0.92941 1.15222 0.96379 0.19029 0.44482 0.17733 1.17416 0.81423 0.72732 0.62621 0.88916 0.89278 0.94106 0.13200 0.08728 0.23436 1.17416 0.81423 0.72723 0.62676 0.89142 0.88230 0.94936 0.13587 0.06761 0.24915 1.17444 0.81411 0.79872 0.17915 0.91914 0.84644 0.76954 0.11652 0.07054 0.13042 1.17444 0.81411 0.79869 0.17724 0.91673 0.86387 0.75423 0.12138 0.06535 0.13865 1.17420 0.81391 0.75187 0.41074 0.87994 0.90205 0.89081 -0.07377 -0.07045 0.03440 1.17452 0.81376 0.81139 0.20812 0.91967 0.75595 0.81630 0.08451 0.16925 0.08242 1.17435 0.81396 0.75396 0.55271 0.92976 0.87166 0.83008 0.06157 0.18884 0.19441 1.17434 0.81398 0.75392 0.54742 0.94121 0.87295 0.82183 0.08248 0.15772 0.16519 1.17442 0.81402 0.77486 0.27414 0.83256 0.88974 0.85712 -0.07376 -0.05259 0.03237 1.17428 0.81409 0.74766 0.53076 0.93703 0.87007 0.84949 0.08459 0.16924 0.19638 1.17426 0.81411 0.74397 0.52478 0.92324 0.87857 0.86001 0.10366 0.18661 0.22488 0.51030 0.21323 0.51125 0.22111 0.51126 0.22110 0.51030 0.21402 0.51559 0.21731 0.51643 0.21861 0.51293 0.20415 0.51906 0.25213 0.50529 0.21445 0.50892 0.20563 0.51059 0.21503 -3.7496 -2.1463 1.1699 4.4761 -37.4037 -115.5532 -105.8731 11.6607 -3.5886 -8.3569 48.8729 -29.2765 -19.5964 11.6607 -3.5886 -8.3569 -169.9762 5.2040 6.2666 -36.5798 -58.0262 19.3235 -4.0065 -9.4660 -1.7240 -3.5090 -4065.2362 -818.9550 -417.0071 369.6328 -131.2752 24.2512 -37.1568 6.8176 8.7207 -1388.2086 -1162.3800 -185.4540 -64.6818 -21.4222 0.2344 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 0 238.1353999999999 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898463 0.000000 2.899401 4.715524 0.000000 2.374940 3.611834 3.625560 0.000000 1.414130 2.373672 2.373892 2.648371 0.000000 6.396512 8.379664 8.385090 6.542216 7.783364 0.000000 7.449301 9.337135 9.347300 7.222184 8.791183 1.394029 0.000000 3.717778 2.510291 3.691251 4.206333 2.353607 10.002917 10.955237 0.000000 3.717951 3.691116 2.510389 4.211415 2.353584 10.004686 10.958577 1.552963 0.000000 2.477523 1.246875 3.595939 3.263621 1.420639 8.601294 9.576927 1.533058 2.469099 0.000000 2.478146 3.596132 1.246718 3.272884 1.420942 8.604331 9.582540 2.469393 1.533145 2.412663 0.000000 2.414950 4.566603 4.574139 2.451172 3.675278 4.239406 5.135851 5.844217 5.846621 4.534082 4.538587 0.000000 1.488644 3.507595 3.516734 1.242527 2.398766 5.702232 6.559054 4.460840 4.463843 3.257051 3.262980 1.463587 0.000000 3.744619 5.591385 5.607676 2.942678 4.867839 3.731640 4.285104 6.883909 6.889064 5.630359 5.639577 1.424875 2.476773 0.000000 2.749233 5.022965 5.019464 3.717657 4.162386 3.717421 4.895880 6.430355 6.429451 5.058278 5.056576 1.424710 2.537501 2.455403 0.000000 5.045425 7.074716 7.080831 5.163508 6.416550 1.396538 2.442143 8.628134 8.630107 7.244250 7.247704 2.843193 4.305755 2.444853 2.455070 0.000000 4.872948 6.760158 6.774429 4.341748 6.113807 2.464123 2.885726 8.202895 8.207442 6.890498 6.898437 2.459374 3.774388 1.400284 2.838144 1.425882 0.000000 4.148732 6.292794 6.290476 4.898094 5.562195 2.434484 3.730968 7.821713 7.821099 6.426163 6.425066 2.450848 3.809135 2.823856 1.399922 1.429594 2.465715 0.000000 4.391442 2.835382 4.403099 4.324990 3.103198 10.445694 11.300204 1.103022 2.226572 2.151380 3.230874 6.257713 4.838127 7.131330 7.018391 9.062027 8.488571 8.390885 0.000000 4.391556 2.848689 4.418979 5.206261 3.097231 10.685619 11.702829 1.103244 2.229664 2.159551 3.240320 6.632382 5.324324 7.752568 7.055431 9.338030 9.025193 8.428726 1.777275 0.000000 4.389849 4.416343 2.849444 5.211809 3.095511 10.686252 11.705925 2.229544 1.103333 3.238486 2.158663 6.634010 5.326807 7.758299 7.052075 9.338989 9.030077 8.425725 2.997738 2.417245 0.000000 4.393689 4.405748 2.834630 4.335447 3.104954 10.450790 11.307830 2.226903 1.102978 3.232381 2.152239 6.263709 4.844972 7.141761 7.019322 9.067424 8.498061 8.392247 2.409428 2.996494 1.777181 0.000000 4.112452 5.665381 5.688149 2.624218 4.995944 4.629108 4.954058 6.784355 6.791738 5.659093 5.672024 2.173540 2.658322 1.095273 3.441486 3.442449 2.170402 3.918960 6.874853 7.733537 7.742575 6.888982 0.000000 2.363294 4.645842 4.632818 4.015499 3.720828 4.597530 5.859140 5.964212 5.960515 4.624496 4.617478 2.181730 2.773111 3.445843 1.093012 3.446915 3.931137 2.165305 6.684016 6.464652 6.457043 6.680811 4.342162 0.000000 5.866260 7.622651 7.641332 5.030484 7.043413 2.689516 2.538677 9.050013 9.056039 7.775478 7.785778 3.459005 4.658317 2.182498 3.930530 2.171274 1.092696 3.447443 9.247416 9.913506 9.920674 9.259319 2.528226 5.023542 0.000000 4.773753 6.869261 6.861509 5.854558 6.172605 2.664091 4.057152 8.420469 8.418136 7.026911 7.022826 3.444644 4.699947 3.921009 2.166231 2.192112 3.459791 1.097161 9.075749 8.925767 8.920040 9.074454 5.016120 2.493956 4.351159 0.000000 6.736786 8.742056 8.740531 7.195649 8.148065 1.025125 2.100969 10.394722 10.394365 8.977172 8.976527 4.793704 6.243971 4.528942 3.988909 2.085498 3.374715 2.594401 10.917877 11.002401 10.999763 10.919682 5.500417 4.690494 3.706624 2.378157 0.000000 8.027032 9.675017 10.100826 7.760543 9.358558 2.063121 1.021095 11.448836 11.569817 10.030712 10.243771 5.724905 7.127623 4.847834 5.498046 3.100158 3.479678 4.338899 11.750294 12.171118 12.346167 11.935321 5.458715 6.445703 3.041727 4.611903 2.589503 0.000000 8.022576 10.086034 9.679810 7.751333 9.353415 2.063690 1.021281 11.560737 11.446313 10.232934 10.030759 5.718482 7.120537 4.840240 5.493757 3.096504 3.472752 4.336246 11.919985 12.339100 12.170163 11.750041 5.449986 6.442119 3.034167 4.611733 2.590654 1.744400 0.000000 1.2574842 0.1665202 0.1629010 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= 194 194 194 194 194 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 8515 NPrTT= 44367 LenC2= 7204 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.96D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.283594944235 -888.555268672629 0.728326271606 -889.313949168850 -0.758680496221 -889.706237671651 -0.392288502801 -889.711735338913 -0.005497667262 -889.744542658208 -0.032807319295 -889.745237016885 -0.000694358676 -889.745340963848 -0.000103946963 -889.745363003209 -0.000022039362 -889.745365269674 -0.000002266464 -889.745318000101 0.000047269572 -889.745317701560 0.000000298542 -889.745318237495 -0.000000535935 -889.745318266514 -0.000000029019 -889.745318288597 -0.000000022083 -889.745318289308 -0.000000000712 -889.745318289342 -0.000000000033 -889.745318289330 0.000000000012 -889.745318289 18 8.873021311485e+02 -4.615775095822e+03 1.571547689753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47521427e+00 -8.44434997e-01 4.60267120e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000118316 -0.015879588 0.043159895 -0.025144087 0.033608674 0.017794052 -0.024221866 -0.039410750 -0.006540531 0.027740755 0.016095165 -0.031148207 -0.023095737 -0.004524852 0.004234394 0.039388714 -0.011966335 0.021257081 -0.023273818 0.005808623 -0.013787316 0.012491970 -0.005311932 -0.002553852 0.012533930 0.006057897 0.001375476 0.035891163 0.021329591 -0.003534330 0.036919450 -0.011324272 -0.014805687 0.052990708 -0.000922236 0.001001027 -0.059207886 0.004707411 -0.017768252 -0.020720656 0.012026645 -0.009964948 -0.017708055 -0.017851740 0.020603672 -0.039364834 0.003612353 0.005187130 0.006448095 0.019914916 -0.018512436 0.009141325 -0.015156117 0.010809532 0.000906471 0.006980288 -0.000221864 0.002724450 0.005855513 0.003471859 0.003024535 -0.006636965 -0.000774992 0.001214944 -0.005420347 -0.004443555 0.004693402 0.002399201 -0.002987271 0.005693790 -0.000891162 0.001076100 -0.007769559 -0.000309484 0.001429180 -0.003384242 -0.004810558 0.003616608 0.002126540 -0.010024705 0.006083220 -0.006488487 0.014896461 0.005924622 -0.003669330 -0.002851695 -0.019980607 0.059207886 0.017986640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -889.783799879657 -889.783909577351 -0.000109697693 -889.783907896524 0.000001680826 -889.783910569288 -0.000002672763 -889.783940622443 -0.000030053156 -889.783940492543 0.000000129900 -889.783940810454 -0.000000317911 -889.783940877739 -0.000000067284 -889.783940906442 -0.000000028704 -889.783940908025 -0.000000001583 -889.783940908083 -0.000000000058 -889.783940908098 -0.000000000015 -889.783940908 12 8.857610396022e+02 -4.566662848059e+03 1.548326538496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 2818572288 MDV= 2608231685 LenX= 2608231685 LenY= 2608190440 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 -18.838635 -18.767992 -18.761371 -18.761251 -14.098675 -14.062966 -14.034740 -10.028985 -10.024366 -10.024268 -9.966514 -9.930164 -9.930081 -9.922158 -9.919172 -9.917474 -9.914958 -9.907814 -1.044718 -0.975955 -0.965919 -0.950408 -0.927659 -0.846876 -0.796741 -0.752855 -0.724561 -0.687266 -0.678328 -0.644910 -0.605797 -0.576739 -0.567915 -0.555005 -0.503930 -0.492806 -0.491152 -0.484304 -0.469300 -0.447316 -0.424747 -0.412114 -0.409016 -0.401434 -0.392879 -0.384145 -0.382803 -0.381774 -0.376036 -0.361515 -0.361401 -0.348423 -0.346742 -0.340718 -0.308966 -0.307593 -0.282552 -0.275937 -0.253712 -0.238485 -0.236503 -0.232280 -0.226214 -0.213308 -0.193539 -0.081279 -0.067706 -0.044215 -0.021563 0.003292 0.011937 0.037385 0.049796 0.080249 0.092314 0.093133 0.104822 0.108053 0.120961 0.127826 0.135840 0.136974 0.140146 0.152131 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22.771171 31.385873 31.419609 31.478536 41.516017 41.523743 41.536873 41.552933 29.115906 29.116706 29.117041 29.117045 22.044876 22.048228 22.051095 15.955743 15.957189 15.957517 15.956897 15.956862 15.955228 15.953423 15.954675 15.954737 15.954708 15.954544 2.372097 2.599777 2.666096 2.825006 1.982933 2.152325 1.621986 1.782629 1.696173 1.624146 1.782991 1.837232 1.797996 1.610059 1.505280 1.714687 1.503909 1.284170 1.323986 1.803198 1.414672 1.437749 1.967335 1.719810 1.677841 1.450226 1.825716 1.574527 1.472969 1.408892 1.324728 1.899423 2.161821 1.663346 1.212354 2.046394 1.437951 1.641639 1.652495 2.244165 2.347392 2.355115 1.153591 2.417962 1.728527 2.408511 1.626273 1.933073 2.207281 1.383260 2.266387 3.186977 1.934718 1.696860 1.276279 1.264124 1.659664 1.322021 1.896902 1.791556 2.064901 1.343787 1.888521 1.408137 2.080267 1.730454 1.490094 1.817244 1.394578 1.745888 1.066885 1.532473 1.382537 1.543509 1.671547 1.717235 1.139957 1.592385 1.944420 1.382380 1.547057 1.636665 1.662892 1.477639 1.367079 1.327595 1.825597 1.585543 2.178600 2.273027 1.999639 1.928661 1.572968 1.652607 2.101593 2.103593 1.551744 2.117689 1.510748 1.943290 1.463984 2.134929 2.296991 2.479599 2.430482 2.128836 2.835428 1.570746 1.955600 2.675173 2.724602 2.407034 2.669165 2.094924 1.737389 2.710416 2.221885 1.856744 3.199465 2.629742 2.370753 2.042424 2.210161 2.081564 2.649800 2.508152 2.481012 2.225839 2.747449 2.572347 2.581655 2.825315 2.675516 2.992851 2.940217 2.856579 3.124023 2.960492 2.889932 2.792220 2.622433 2.886899 2.916943 2.776321 2.946459 2.927827 2.920161 2.922499 2.665058 2.986261 2.573464 2.746310 2.715793 3.141264 2.681552 3.132013 2.994675 3.415581 3.349315 2.765861 3.591660 3.193306 5.130637 5.127284 5.140258 5.469382 57.412097 57.407463 57.407290 57.410601 57.401740 57.406186 57.400103 57.376010 57.393596 57.399264 57.381524 80.083705 80.074514 80.057992 105.845005 105.843400 105.844820 105.840052 8.857610396022D+02 PT1983.900S 2017-07-16T07:54:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.182464 -0.166951 -0.170703 -0.211597 -0.047474 -0.433499 -0.495770 -0.518557 -0.518089 0.180992 0.175322 0.286303 0.164107 -0.371306 -0.331061 0.477114 -0.373570 -0.434108 0.276474 0.267643 0.267640 0.275681 0.267095 0.264960 0.282921 0.228810 0.280260 0.285447 0.274378 0.00000 -14.06297 -14.03474 -10.02899 -10.02437 -10.02427 -9.96651 -9.93016 -9.93008 -9.92216 -9.91917 -9.91747 -9.91496 -9.90781 -1.04472 -0.97595 -0.96592 -0.95041 -0.92766 -0.84688 -0.79674 -0.75285 -0.72456 -0.68727 -0.67833 -0.64491 -0.60580 -0.57674 -0.56792 -0.55500 -0.50393 -0.49281 -0.49115 -0.48430 -0.46930 -0.44732 -0.42475 -0.41211 -0.40902 -0.40143 -0.39288 -0.38414 -0.38280 -0.38177 -0.37604 -0.36151 -0.36140 -0.34842 -0.34674 -0.34072 -0.30897 -0.30759 -0.28255 -0.27594 -0.25371 -0.23849 -0.23650 -0.23228 -0.22621 -0.21331 -0.19354 -0.08128 -0.06771 -0.04421 -0.02156 0.00329 0.01194 0.03738 0.04980 0.08025 0.09231 0.09313 0.10482 0.10805 0.12096 0.12783 0.13584 0.13697 0.14015 0.15213 0.15278 0.15835 0.16007 0.20083 0.20683 0.20919 0.21055 0.21410 0.22298 0.24111 0.24388 0.25504 0.25675 0.26620 0.28225 0.29636 0.30032 0.31044 0.32187 0.32224 0.33523 0.33818 0.33883 0.34577 0.35012 0.35349 0.36622 0.37357 0.37763 0.38085 0.38227 0.39401 0.39525 0.41193 0.41328 0.41819 0.43580 0.44539 0.46362 0.46606 0.48725 0.48862 0.49881 0.49922 0.51413 0.51415 0.55144 0.56489 0.57062 0.57927 0.59407 0.61575 0.62201 0.62474 0.63901 0.65504 0.68492 0.68656 0.70345 0.70675 0.73151 0.74460 0.76626 0.79480 0.80550 0.82311 0.84188 0.87124 0.87808 0.88778 0.89770 0.92349 0.92583 0.92870 0.94185 0.94342 0.94616 0.95843 0.98789 1.00110 1.01775 1.02516 1.04454 1.05006 1.10627 1.12682 1.16486 1.16995 1.18964 1.22826 1.28523 1.33304 1.38099 1.39113 1.43433 1.46770 1.63716 1.67389 1.70916 1.75494 22.25636 22.34208 22.43749 22.48454 22.55773 22.56619 22.58103 22.63694 22.66889 22.71552 22.77117 31.38587 31.41961 31.47854 41.51602 41.52374 41.53687 41.55293 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 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 -18.83863 -18.76799 -18.76137 -18.76125 -14.09868 -14.06297 -14.03474 -10.02899 -10.02437 -10.02427 -9.96651 -9.93016 -9.93008 -9.92216 -9.91917 -9.91747 -9.91496 -9.90781 -1.04472 -0.97595 -0.96592 -0.95041 -0.92766 -0.84688 -0.79674 -0.75285 -0.72456 -0.68727 -0.67833 -0.64491 -0.60580 -0.57674 -0.56792 -0.55500 -0.50393 -0.49281 -0.49115 -0.48430 -0.46930 -0.44732 -0.42475 -0.41211 -0.40902 -0.40143 -0.39288 -0.38414 -0.38280 -0.38177 -0.37604 -0.36151 -0.36140 -0.34842 -0.34674 -0.34072 -0.30897 -0.30759 -0.28255 -0.27594 -0.25371 -0.23849 -0.23650 -0.23228 -0.22621 -0.21331 -0.19354 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-0.000122413 -0.000269427 -0.000105173 0.000105314 0.000181886 0.000133588 0.000279143 0.000722524 -0.000051205 -0.000191912 -0.000260595 0.000181387 0.000026504 -0.000010262 0.000003877 -0.000217142 0.000189479 -0.000259485 -0.000012688 -0.000014102 -0.000193413 -0.000017372 0.000010428 -0.000084377 0.000019915 0.000011665 0.000180126 0.000062345 -0.000014640 0.000153697 0.000009175 -0.000003021 0.000073365 -0.000001435 0.000001648 -0.000037728 0.000038115 0.000019974 0.000032384 0.000017487 -0.000033288 0.000007782 -0.000027084 -0.000016659 0.000053337 0.000003931 0.000022892 0.000041858 0.000006975 0.000000643 -0.000039894 -0.000033917 0.000012240 -0.000021234 -0.000007651 -0.000021423 -0.000048308 0.000030565 -0.000039033 0.000093514 0.000041305 -0.000017473 0.000101876 0.000037213 0.000066520 238.1353999999999 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000131587 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1353999999999 0 1 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9304.inp" -scrdir="/scratch/" chk=000131587-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 000131587 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000144 0.022198 0.008250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.202151e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.7912939517 202 476 202 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.1353999999999 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.898463 0.000000 2.899401 4.715525 0.000000 2.374939 3.611835 3.625560 0.000000 1.414129 2.373672 2.373893 2.648371 0.000000 6.396512 8.379665 8.385090 6.542216 7.783364 0.000000 7.449302 9.337136 9.347301 7.222184 8.791183 1.394030 0.000000 3.717778 2.510291 3.691252 4.206334 2.353608 10.002917 10.955237 0.000000 3.717950 3.691116 2.510389 4.211414 2.353584 10.004685 10.958576 1.552963 0.000000 2.477523 1.246875 3.595939 3.263621 1.420639 8.601295 9.576928 1.533057 2.469099 0.000000 2.478146 3.596132 1.246719 3.272883 1.420942 8.604331 9.582540 2.469393 1.533145 2.412663 0.000000 2.414950 4.566603 4.574139 2.451171 3.675278 4.239406 5.135851 5.844217 5.846620 4.534083 4.538586 0.000000 1.488644 3.507595 3.516734 1.242527 2.398766 5.702232 6.559054 4.460840 4.463843 3.257052 3.262980 1.463586 0.000000 3.744619 5.591386 5.607677 2.942678 4.867839 3.731640 4.285104 6.883909 6.889064 5.630360 5.639577 1.424875 2.476773 0.000000 2.749233 5.022965 5.019465 3.717657 4.162386 3.717421 4.895880 6.430355 6.429451 5.058279 5.056576 1.424711 2.537501 2.455404 0.000000 5.045425 7.074717 7.080832 5.163508 6.416550 1.396538 2.442143 8.628135 8.630107 7.244251 7.247705 2.843194 4.305755 2.444853 2.455070 0.000000 4.872949 6.760159 6.774429 4.341748 6.113807 2.464123 2.885726 8.202895 8.207442 6.890499 6.898437 2.459375 3.774388 1.400284 2.838144 1.425882 0.000000 4.148733 6.292794 6.290477 4.898094 5.562195 2.434484 3.730968 7.821714 7.821099 6.426164 6.425067 2.450849 3.809135 2.823856 1.399922 1.429593 2.465715 0.000000 4.391441 2.835382 4.403099 4.324990 3.103198 10.445695 11.300205 1.103022 2.226572 2.151380 3.230873 6.257713 4.838127 7.131330 7.018391 9.062027 8.488572 8.390885 0.000000 4.391556 2.848689 4.418979 5.206261 3.097231 10.685619 11.702829 1.103243 2.229665 2.159550 3.240320 6.632382 5.324324 7.752568 7.055431 9.338030 9.025193 8.428726 1.777275 0.000000 4.389849 4.416342 2.849444 5.211809 3.095511 10.686253 11.705926 2.229544 1.103333 3.238486 2.158663 6.634010 5.326806 7.758299 7.052076 9.338989 9.030077 8.425726 2.997737 2.417245 0.000000 4.393688 4.405748 2.834630 4.335446 3.104954 10.450790 11.307830 2.226903 1.102978 3.232381 2.152239 6.263709 4.844972 7.141761 7.019322 9.067424 8.498061 8.392248 2.409428 2.996495 1.777181 0.000000 4.112452 5.665382 5.688150 2.624218 4.995944 4.629108 4.954058 6.784355 6.791738 5.659094 5.672024 2.173540 2.658323 1.095273 3.441487 3.442449 2.170402 3.918961 6.874853 7.733537 7.742575 6.888982 0.000000 2.363295 4.645842 4.632818 4.015499 3.720828 4.597530 5.859141 5.964211 5.960514 4.624496 4.617478 2.181731 2.773111 3.445843 1.093012 3.446915 3.931137 2.165306 6.684015 6.464651 6.457043 6.680810 4.342162 0.000000 5.866261 7.622652 7.641332 5.030484 7.043414 2.689516 2.538676 9.050013 9.056039 7.775479 7.785778 3.459006 4.658317 2.182498 3.930531 2.171274 1.092696 3.447443 9.247416 9.913506 9.920674 9.259320 2.528226 5.023542 0.000000 4.773754 6.869261 6.861510 5.854558 6.172605 2.664091 4.057153 8.420469 8.418136 7.026912 7.022826 3.444645 4.699947 3.921009 2.166231 2.192113 3.459791 1.097161 9.075749 8.925767 8.920040 9.074454 5.016121 2.493956 4.351160 0.000000 6.736786 8.742057 8.740532 7.195649 8.148065 1.025124 2.100969 10.394722 10.394365 8.977172 8.976527 4.793704 6.243971 4.528942 3.988909 2.085497 3.374715 2.594400 10.917877 11.002401 10.999763 10.919682 5.500417 4.690495 3.706624 2.378157 0.000000 8.027032 9.675017 10.100826 7.760543 9.358558 2.063121 1.021095 11.448836 11.569817 10.030712 10.243771 5.724905 7.127623 4.847834 5.498045 3.100158 3.479678 4.338899 11.750294 12.171118 12.346167 11.935321 5.458715 6.445703 3.041727 4.611903 2.589503 0.000000 8.022576 10.086034 9.679811 7.751333 9.353415 2.063691 1.021281 11.560737 11.446312 10.232934 10.030759 5.718482 7.120537 4.840240 5.493757 3.096504 3.472752 4.336246 11.919985 12.339100 12.170163 11.750041 5.449986 6.442119 3.034167 4.611733 2.590654 1.744400 0.000000 C11H11N3O4 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 0 238.1353999999999 AuxInfo=1/0/N:14,15,17,18,8,9,12,16,10,11,13,7,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(15,16)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:29OO1O1O1NNNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1;;s6;;s8;s2s5s8;s3s5s9;;s1s4s12;s12;s12;s6;s14s16;s15s16;s8;s8;s9;s9;s14;s15;s17;s18;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2574841 0.1665202 0.1629010 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= 8515 NPrTT= 44367 LenC2= 7204 LenP2D= 23557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 5.96D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -889.347382305003 -888.634182382770 0.713199922233 -889.356865971859 -0.722683589089 -889.748918135325 -0.392052163466 -889.744401922287 0.004516213039 -889.766558682539 -0.022156760252 -889.783643400202 -0.017084717663 -889.783836065090 -0.000192664889 -889.783862473206 -0.000026408116 -889.783871170449 -0.000008697242 -889.783944786319 -0.000073615871 -889.783944316771 0.000000469548 -889.783945071344 -0.000000754573 -889.783945077898 -0.000000006554 -889.783945119505 -0.000000041607 -889.783945121076 -0.000000001571 -889.783945121287 -0.000000000211 -889.783945121314 -0.000000000027 -889.783945121 18 8.857608866925e+02 -4.566662391879e+03 1.548326266114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388143. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 6.74D+02 2.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 2.66D+02 4.77D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 1.25D+00 2.43D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 5.03D-04 2.92D-03. 75 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.02D-07 3.64D-05. 18 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 5.23D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 1.50D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 444 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.250 -0.239 111.508 10.037 -0.775 124.816 464.822 -1.305 224.509 48.102 -2.358 268.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1560.500S 2017-07-16T08:01:03.000+02:00 -18.83864 -18.76797 -18.76138 -18.76126 -14.09871 -14.06296 -14.03474 -10.02898 -10.02439 -10.02429 -9.96651 -9.93017 -9.93009 -9.92216 -9.91917 -9.91747 -9.91495 -9.90781 -1.04472 -0.97596 -0.96593 -0.95041 -0.92765 -0.84689 -0.79674 -0.75285 -0.72457 -0.68726 -0.67833 -0.64492 -0.60580 -0.57675 -0.56791 -0.55501 -0.50393 -0.49280 -0.49115 -0.48430 -0.46931 -0.44732 -0.42475 -0.41212 -0.40902 -0.40144 -0.39288 -0.38414 -0.38280 -0.38177 -0.37604 -0.36152 -0.36141 -0.34842 -0.34674 -0.34072 -0.30896 -0.30760 -0.28255 -0.27594 -0.25371 -0.23849 -0.23650 -0.23228 -0.22621 -0.21332 -0.19354 -0.08128 -0.06771 -0.04421 -0.02158 0.00328 0.01194 0.03739 0.04980 0.08024 0.09232 0.09312 0.10482 0.10806 0.12094 0.12783 0.13585 0.13696 0.14013 0.15213 0.15278 0.15835 0.16006 0.20085 0.20682 0.20921 0.21056 0.21408 0.22297 0.24110 0.24383 0.25499 0.25670 0.26622 0.28226 0.29637 0.30035 0.31045 0.32187 0.32224 0.33525 0.33820 0.33883 0.34579 0.35009 0.35349 0.36620 0.37359 0.37758 0.38084 0.38231 0.39404 0.39528 0.41192 0.41328 0.41822 0.43581 0.44539 0.46363 0.46606 0.48723 0.48863 0.49878 0.49923 0.51413 0.51415 0.55143 0.56487 0.57059 0.57924 0.59402 0.61576 0.62202 0.62474 0.63897 0.65502 0.68492 0.68655 0.70345 0.70674 0.73150 0.74459 0.76629 0.79479 0.80547 0.82310 0.84190 0.87123 0.87805 0.88776 0.89771 0.92349 0.92583 0.92870 0.94182 0.94342 0.94615 0.95842 0.98787 1.00109 1.01775 1.02518 1.04455 1.05004 1.10625 1.12679 1.16486 1.16995 1.18967 1.22825 1.28523 1.33308 1.38102 1.39112 1.43436 1.46770 1.63714 1.67389 1.70917 1.75493 22.25637 22.34207 22.43748 22.48455 22.55773 22.56619 22.58104 22.63693 22.66890 22.71552 22.77117 31.38588 31.41958 31.47854 41.51602 41.52374 41.53686 41.55294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.240804 -0.186057 -0.185886 -0.218956 -0.108675 -0.402200 -0.573129 -0.501775 -0.501705 0.211884 0.211352 0.250074 0.181336 -0.330767 -0.298432 0.477499 -0.367886 -0.416521 0.267660 0.264335 0.264238 0.267649 0.262287 0.269430 0.273239 0.221398 0.293647 0.308472 0.308293 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 N N N C C C C C C C C C C C -0.240804 -0.186057 -0.185886 -0.218956 -0.108675 -0.108553 0.043635 0.030221 0.030182 0.211884 0.211352 0.250074 0.181336 -0.068480 -0.029003 0.477499 -0.094647 -0.195123 0.00000 -1.97795720e+00 2.57903912e-02 -6.20651086e-01 2.70249739e+02 -2.38683927e-01 1.11508340e+02 1.00372834e+01 -7.75018513e-01 1.24815930e+02 -4.9192 0.0005 0.0006 0.0008 3.7930 11.4356 26.4948 29.3573 54.5087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4849 29.3363 54.4762 54.6540 80.2210 94.3696 106.6169 125.8739 138.9200 190.7259 258.6963 282.5569 296.2657 318.5981 334.7241 360.3206 364.2447 416.0626 417.9052 502.3716 530.3127 534.8862 549.0052 556.1424 564.9833 576.9153 625.1061 635.2953 639.6097 662.8237 704.2148 740.1118 748.5643 817.7710 818.9191 825.7731 865.3879 920.5221 971.8666 996.4882 996.9773 998.4834 1006.4045 1015.5967 1041.4884 1114.1099 1145.4796 1167.5246 1172.6379 1185.0835 1209.8901 1221.2473 1223.8602 1248.8280 1291.2433 1296.7591 1300.0714 1329.7549 1372.9704 1437.4392 1448.6635 1453.2481 1482.6095 1512.4581 1578.4734 1622.3188 1659.7972 1661.6830 1685.7379 1717.0900 3028.5312 3037.8842 3083.3946 3101.0425 3122.8360 3152.2265 3178.8741 3181.8334 3460.3097 3477.9182 3612.5832 7.0156 4.5075 5.4367 5.1320 2.0952 4.4892 6.9944 8.2800 4.6023 5.7200 3.4524 5.2029 1.6421 4.0772 8.6815 6.9416 1.3035 8.5086 2.9727 2.9370 4.8732 3.5449 4.3859 3.0744 1.0975 11.6850 7.1069 6.1624 7.5337 4.5905 7.6977 11.2873 4.2100 1.9370 2.9698 1.3819 1.5323 8.7362 1.3552 3.0063 1.3297 2.6105 2.1726 5.6091 5.8869 1.4690 1.1956 2.4669 11.5998 1.3105 1.1113 1.1852 3.0863 2.6705 1.4869 1.3488 2.8651 2.2748 4.2072 1.0739 4.9121 1.0913 1.6564 3.0672 4.2182 4.0385 12.6348 1.2512 12.0886 12.6031 1.0592 1.0629 1.1038 1.1020 1.0898 1.0894 1.0943 1.0955 1.0731 1.0431 1.1072 0.0029 0.0023 0.0095 0.0090 0.0079 0.0236 0.0468 0.0773 0.0523 0.1226 0.1361 0.2447 0.0849 0.2438 0.5731 0.5310 0.1019 0.8678 0.3059 0.4367 0.8075 0.5976 0.7789 0.5602 0.2064 2.2914 1.6362 1.4654 1.8159 1.1882 2.2492 3.6428 1.3899 0.7632 1.1735 0.5552 0.6761 4.3616 0.7541 1.7588 0.7787 1.5334 1.2965 3.4087 3.7622 1.0743 0.9243 1.9812 9.3979 1.0844 0.9585 1.0414 2.7236 2.4538 1.4606 1.3364 2.8531 2.3700 4.6727 1.3074 6.0737 1.3579 2.1452 4.1339 6.1923 6.2624 20.5082 2.0356 20.2399 21.8934 5.7238 5.7794 6.1832 6.2441 6.2616 6.3781 6.5154 6.5347 7.5707 7.4340 8.5139 5.7518 0.0777 2.6413 4.1242 0.2282 1.9543 8.8019 0.3260 7.2632 0.7677 10.1171 14.7625 58.6785 18.4422 3.0622 14.8332 324.1268 0.9098 0.5656 1.7891 9.7993 0.0202 1.4666 6.6035 57.0843 10.6593 7.0050 39.0904 5.7685 47.2313 84.8896 97.2601 3.3684 8.7280 20.9285 21.7127 51.1436 247.9435 0.0202 132.3283 0.3779 11.6723 0.0299 3.7747 112.4381 6.0422 1.1859 80.9328 227.8804 72.0456 0.1119 1.3911 34.9319 219.0751 1.6177 3.8740 86.2784 25.9930 80.5634 0.6734 0.7092 29.6446 9.3945 84.1065 24.7827 382.9010 600.2185 147.4566 254.9599 18.1862 13.2945 3.9641 0.0015 7.5229 19.0248 0.8855 3.8338 0.7505 50.8455 10.2154 7.2787 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.20 -0.01 0.25 -0.04 0.05 -0.25 -0.03 -0.06 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