Gaussian 09 GINC-KIMIK2035 CBGUSER 000006714 EM64L-G09RevD.01 14-Apr-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 326.2172999999998 0 1 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23074.inp" -scrdir="/scratch/" chk=000006714.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000006714 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 7 8 9 10 10 10 11 11 12 12 12 13 13 14 17 18 18 19 19 20 20 21 22 22 23 4 5 6 14 15 16 30 9 9 17 11 14 15 16 18 13 16 17 15 20 19 22 21 24 21 25 23 26 27 23 28 29 1.6314 1.4526 1.4517 1.7567 1.2237 1.2245 0.9859 1.2527 1.2525 1.4245 1.3964 1.4001 1.4771 1.4772 1.4001 1.3965 1.4771 1.4001 1.4772 1.4001 1.3951 1.3952 1.3952 1.0866 1.3935 1.0854 1.3953 1.0867 1.0863 1.3935 1.0877 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 1 7 7 8 11 11 14 10 10 16 13 13 16 12 12 15 1 1 10 2 2 10 3 3 11 9 9 12 11 11 21 14 14 21 13 13 23 18 18 19 17 17 23 20 20 22 1 1 1 1 1 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 14 6 14 14 30 8 17 17 14 15 15 16 18 18 16 17 17 15 20 20 10 19 19 10 13 13 11 12 12 12 22 22 21 24 24 21 25 25 23 26 26 19 27 27 23 28 28 22 29 29 107.3407 108.1347 105.633 121.214 106.9586 106.5735 115.308 122.397 118.7941 118.8089 119.9096 120.4818 119.6087 120.4779 119.9213 119.6008 120.4782 119.9127 119.609 120.4807 119.9222 119.5971 125.3116 114.7027 119.9856 123.0657 117.8934 119.0408 118.4354 122.524 119.0406 123.865 116.1515 119.9835 119.9795 121.4895 118.531 120.1038 123.062 116.8335 119.9751 121.5453 118.4796 120.1001 119.894 120.0059 120.1003 121.0232 118.8765 120.1062 119.934 119.9598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 14 4 4 5 5 6 6 7 7 8 8 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 16 16 16 16 17 17 13 13 17 17 13 13 16 16 12 12 20 20 12 12 15 15 1 1 10 10 9 9 12 12 11 11 24 24 14 14 25 25 13 13 26 26 17 17 28 28 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 4 4 4 14 14 14 14 14 14 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 30 30 30 10 19 10 19 10 19 12 22 12 22 16 18 16 18 1 19 1 19 2 13 2 13 3 12 3 12 21 24 21 24 15 20 15 20 3 11 3 11 9 22 9 22 2 10 2 10 23 26 23 26 21 25 21 25 23 28 23 28 19 27 19 27 18 27 18 27 22 29 22 29 20 29 20 29 71.0815 -61.2607 -175.0474 70.0559 -110.0085 -175.8082 4.1274 -44.8101 135.1255 -89.9846 90.0167 89.9878 -90.0109 -179.9708 0.0141 0.0215 -179.9936 179.9483 0.0159 -0.0441 -179.9765 179.902 -0.0079 -0.1057 179.9845 179.8768 -0.0478 -0.1081 179.9672 -0.0235 179.9784 179.9615 -0.0366 -0.0494 179.9334 179.9983 -0.0188 -179.8594 0.0621 0.093 -179.9855 -179.9717 0.0269 0.0756 -179.9258 -179.8924 0.0221 0.1247 -179.9608 0.0044 -179.9874 179.9874 -0.0044 -179.9759 0.329 -0.0365 -179.7317 179.9782 -0.0109 -0.0205 179.9904 0.003 179.9438 -179.9989 -0.0581 0.0271 -179.9136 179.7408 -0.1999 0.002 -179.9944 179.9941 -0.0024 0.0061 -179.9975 179.9954 -0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64049 LenC2= 10509 LenP2D= 33961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.05D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00652 0.00830 0.01140 0.01561 0.01684 0.01756 0.01782 0.01855 0.01951 0.01960 0.01993 0.02119 0.02120 0.02136 0.02156 0.02164 0.02166 0.02180 0.02184 0.02227 0.04044 0.04331 0.06292 0.08514 0.10912 0.11477 0.13759 0.14960 0.15755 0.15981 0.16001 0.16010 0.16049 0.16906 0.19449 0.21019 0.21951 0.22152 0.22339 0.23205 0.23636 0.23859 0.24654 0.24830 0.24909 0.25022 0.25128 0.25529 0.25683 0.26907 0.27917 0.31016 0.33295 0.33628 0.34417 0.35077 0.35156 0.35205 0.35241 0.35250 0.35318 0.35517 0.39192 0.40878 0.41435 0.42308 0.42793 0.44008 0.45374 0.45636 0.45854 0.46142 0.46471 0.46570 0.47359 0.50343 0.59710 0.71764 0.80079 0.82107 0.86784 0.91030 0.96046 RFO step: Lambda=-7.45772079D-09. 1 2 0.00043664 0.00000020 0.00000051 0.00000048 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 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 3.43063 3.04506 3.05147 3.64880 2.40619 2.39314 1.91955 2.42596 2.42996 2.82196 2.70411 2.67956 2.82034 2.83265 2.67504 2.69407 2.82340 2.67655 2.82031 2.67619 2.64949 2.66058 2.65869 2.06764 2.67506 2.07061 2.66187 2.06653 2.06732 2.67027 2.06742 2.06698 1.83735 1.94311 1.80201 2.11081 1.84901 1.89553 1.78700 2.19720 2.04416 2.03812 2.04199 2.07483 2.16332 2.11985 2.10497 2.05835 2.09180 2.05395 2.13483 2.11093 2.10693 2.06528 2.16391 1.96771 2.14569 2.13313 2.08569 2.06407 2.11159 2.12057 2.05095 2.13022 2.02175 2.13048 2.10323 2.05940 2.12056 2.07589 2.08221 2.12505 2.09683 2.06583 2.12052 2.09322 2.10112 2.08863 2.08210 2.08814 2.11293 2.09542 2.09957 2.08818 -3.09640 0.86985 -1.16081 1.22213 -2.03297 -3.13410 -0.10601 -0.84202 2.18607 -1.15775 1.94324 2.07074 -1.11145 -3.08719 0.04930 0.13479 -3.01191 2.97605 -0.04076 -0.25041 3.01597 2.81298 -0.30259 -0.24225 2.92536 -2.98241 0.14540 0.16416 -2.99121 -0.01734 3.12584 3.11932 -0.02068 0.09381 -3.03735 -3.12347 0.02856 2.86716 -0.26058 -0.19512 2.96033 3.05690 -0.04158 -0.16237 3.02234 -2.92631 0.18999 0.20509 -2.96180 -0.00283 3.13503 -3.13425 0.00361 -3.03021 0.10319 -0.00076 3.13265 -3.07283 0.06322 0.02816 -3.11897 -0.02592 3.13757 3.11403 -0.00567 0.03485 -3.12849 -3.09835 0.02151 -0.01150 3.13650 3.13395 -0.00124 -0.00078 3.13444 -3.13676 -0.00153 -0.00001 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0.00006 0.00007 -0.00007 -0.00006 0.00000 0.00022 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00001 -0.00002 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00002 0.00000 -0.00015 -0.00008 -0.00016 -0.00009 -0.00013 -0.00006 -0.00138 -0.00130 -0.00135 -0.00127 -0.00001 -0.00003 -0.00009 -0.00012 0.00012 0.00005 0.00021 0.00014 0.00000 0.00004 -0.00009 -0.00005 -0.00017 -0.00006 -0.00015 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00034 -0.00029 -0.00014 -0.00009 0.00039 0.00027 0.00018 0.00007 0.00025 0.00016 0.00045 0.00037 0.00022 0.00018 0.00017 0.00014 -0.00003 -0.00002 0.00002 0.00002 -0.00010 -0.00006 -0.00003 0.00001 -0.00019 -0.00023 -0.00010 -0.00014 0.00003 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00005 -0.00004 0.00009 0.00009 0.00008 0.00008 -0.00003 -0.00002 0.00001 0.00002 3.43056 3.04501 3.05147 3.64903 2.40618 2.39314 1.91956 2.42597 2.42995 2.82197 2.70413 2.67953 2.82034 2.83266 2.67503 2.69408 2.82340 2.67655 2.82031 2.67618 2.64948 2.66058 2.65871 2.06764 2.67504 2.07062 2.66187 2.06653 2.06732 2.67026 2.06742 2.06698 1.83737 1.94311 1.80194 2.11081 1.84899 1.89558 1.78702 2.19720 2.04416 2.03812 2.04198 2.07483 2.16334 2.11985 2.10497 2.05835 2.09181 2.05395 2.13483 2.11094 2.10693 2.06527 2.16393 1.96767 2.14572 2.13313 2.08569 2.06407 2.11158 2.12056 2.05096 2.13021 2.02176 2.13048 2.10324 2.05939 2.12055 2.07588 2.08221 2.12506 2.09683 2.06584 2.12051 2.09322 2.10111 2.08865 2.08210 2.08815 2.11292 2.09543 2.09956 2.08818 -3.09636 0.86987 -1.16081 1.22198 -2.03305 -3.13426 -0.10610 -0.84215 2.18600 -1.15913 1.94195 2.06938 -1.11272 -3.08720 0.04927 0.13470 -3.01203 2.97617 -0.04071 -0.25020 3.01611 2.81299 -0.30255 -0.24234 2.92531 -2.98258 0.14535 0.16401 -2.99125 -0.01735 3.12584 3.11929 -0.02071 0.09347 -3.03764 -3.12361 0.02847 2.86755 -0.26030 -0.19494 2.96039 3.05715 -0.04142 -0.16192 3.02270 -2.92609 0.19018 0.20526 -2.96166 -0.00286 3.13501 -3.13423 0.00363 -3.03030 0.10313 -0.00078 3.13265 -3.07302 0.06300 0.02806 -3.11912 -0.02589 3.13760 3.11405 -0.00564 0.03484 -3.12849 -3.09839 0.02146 -0.01140 3.13659 3.13404 -0.00116 -0.00081 3.13442 -3.13674 -0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.002909 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.304642e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 7 8 9 10 10 10 11 11 12 12 12 13 13 14 17 18 18 19 19 20 20 21 22 22 23 4 5 6 14 15 16 30 9 9 17 11 14 15 16 18 13 16 17 15 20 19 22 21 24 21 25 23 26 27 23 28 29 1.8154 1.6114 1.6148 1.9309 1.2733 1.2664 1.0158 1.2838 1.2859 1.4933 1.431 1.418 1.4925 1.499 1.4156 1.4256 1.4941 1.4164 1.4924 1.4162 1.402 1.4079 1.4069 1.0941 1.4156 1.0957 1.4086 1.0936 1.094 1.413 1.094 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 1 7 7 8 11 11 14 10 10 16 13 13 16 12 12 15 1 1 10 2 2 10 3 3 11 9 9 12 11 11 21 14 14 21 13 13 23 18 18 19 17 17 23 20 20 22 1 1 1 1 1 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 5 6 14 6 14 14 30 8 17 17 14 15 15 16 18 18 16 17 17 15 20 20 10 19 19 10 13 13 11 12 12 12 22 22 21 24 24 21 25 25 23 26 26 19 27 27 23 28 28 22 29 29 105.2726 111.3321 103.2475 120.9404 105.9406 108.6058 102.3876 125.8904 117.1216 116.7757 116.9977 118.8791 123.9491 121.4583 120.6061 117.935 119.8511 117.6829 122.3169 120.9475 120.7181 118.3318 123.9832 112.7413 122.9389 122.2195 119.5014 118.2625 120.985 121.4994 117.5108 122.0525 115.8375 122.0675 120.5064 117.9946 121.4989 118.94 119.3021 121.7562 120.1397 118.3632 121.4967 119.9329 120.3854 119.6698 119.2955 119.6416 121.0622 120.0588 120.2965 119.6437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 14 4 4 5 5 6 6 7 7 8 8 14 14 15 15 11 11 15 15 11 11 14 14 10 10 18 18 10 10 16 16 16 16 17 17 13 13 17 17 13 13 16 16 12 12 20 20 12 12 15 15 1 1 10 10 9 9 12 12 11 11 24 24 14 14 25 25 13 13 26 26 17 17 28 1 1 1 1 1 1 1 1 1 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 4 4 4 14 14 14 14 14 14 17 17 17 17 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 19 19 19 19 22 22 22 22 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 30 30 30 10 19 10 19 10 19 12 22 12 22 16 18 16 18 1 19 1 19 2 13 2 13 3 12 3 12 21 24 21 24 15 20 15 20 3 11 3 11 9 22 9 22 2 10 2 10 23 26 23 26 21 25 21 25 23 28 23 28 19 27 19 27 18 27 18 27 22 29 22 29 20 29 20 -177.4106 49.8389 -66.5093 70.0229 -116.4805 -179.5707 -6.0741 -48.2442 125.2524 -66.3345 111.3396 118.6444 -63.6816 -176.8827 2.8247 7.7229 -172.5696 170.515 -2.3352 -14.3473 172.8025 161.1721 -17.3372 -13.88 167.6107 -170.8794 8.3311 9.4056 -171.3839 -0.9936 179.0975 178.7239 -1.1849 5.3746 -174.0272 -178.9616 1.6366 164.2763 -14.9299 -11.1796 169.6142 175.1472 -2.3823 -9.3032 173.1672 -167.6652 10.8857 11.7505 -169.6985 -0.162 179.6241 -179.5791 0.2069 -173.6181 5.9126 -0.0433 179.4874 -176.0602 3.6224 1.6135 -178.7039 -1.4849 179.7697 178.4207 -0.3247 1.9966 -179.249 -177.5221 1.2323 -0.6586 179.7084 179.5621 -0.0709 -0.045 179.5904 -179.7229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.2172999999998 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748578 0.000000 6.374534 5.342013 0.000000 1.631400 2.829250 6.813350 0.000000 1.452553 4.198505 7.316953 2.486757 0.000000 1.451651 2.244964 6.609480 2.498597 2.530358 0.000000 8.494590 6.700971 2.980366 8.903806 9.636060 8.293432 0.000000 8.495000 6.700062 2.983891 8.532334 9.659609 8.549434 2.195265 0.000000 7.935976 6.042463 2.632594 8.143073 9.134048 7.824666 1.252682 1.252487 0.000000 2.808861 2.377355 3.586663 3.403347 3.916663 3.141102 5.776106 5.776396 5.219560 0.000000 4.083336 3.620548 2.324699 4.661880 4.993759 4.478741 4.879743 4.880438 4.401749 1.396387 0.000000 5.493490 3.581568 2.371961 5.720941 6.758000 5.362843 3.231304 3.231379 2.492446 2.903887 2.546121 0.000000 4.625325 2.317476 3.617517 4.751719 6.005996 4.308841 4.471353 4.471171 3.752525 2.546042 2.903873 1.396452 0.000000 1.756710 2.843023 4.744813 2.700382 2.585442 2.578399 7.108937 7.109296 6.593728 1.400103 2.420727 4.303794 3.823923 0.000000 3.148879 1.223696 4.118880 3.408983 4.532477 2.955415 5.638326 5.638205 4.987169 1.477144 2.494891 2.494943 1.477153 2.487144 0.000000 5.303467 4.117778 1.224470 5.715470 6.359355 5.464889 3.462204 3.463335 2.925475 2.494936 1.477250 1.477142 2.494902 3.777715 2.894959 0.000000 6.858020 4.737827 2.833279 7.005076 8.147181 6.635375 2.305963 2.305974 1.424512 4.303791 3.824012 1.400101 2.420821 5.703794 3.777718 2.487145 0.000000 4.544824 4.795461 2.755472 5.252942 5.087375 5.199548 5.606498 5.607447 5.266761 2.420857 1.400087 3.823911 4.303761 2.792901 3.777724 2.487122 4.973220 0.000000 2.660963 4.236381 4.966315 3.627946 2.767757 3.691204 7.621159 7.621929 7.195023 2.420538 2.793631 5.158779 4.966580 1.395094 3.769088 4.270840 6.525034 2.416250 0.000000 5.427788 2.744481 4.790440 5.363738 6.868542 4.861861 4.941798 4.941553 4.215305 3.823780 4.303725 2.420895 1.400053 4.973061 2.486962 3.777717 2.793034 5.703711 6.219506 0.000000 3.980794 5.038669 4.149725 4.825998 4.151912 4.878270 6.967898 6.968849 6.626955 2.793772 2.420514 4.966635 5.158799 2.416231 4.270876 3.769132 6.219712 1.395169 1.393471 6.524954 0.000000 7.418007 4.956988 4.226857 7.429301 8.797129 7.002663 3.123913 3.123913 2.393269 5.158808 4.966716 2.420596 2.793733 6.525058 4.270845 3.769164 1.395193 6.219717 7.517448 2.416390 7.387230 0.000000 6.801472 4.138891 5.030918 6.713092 8.234707 6.234119 4.392011 4.391839 3.685111 4.966553 5.158800 2.793743 2.420511 6.219621 3.769038 4.270844 2.416259 6.525009 7.387089 1.395262 7.517427 1.393455 0.000000 5.629635 5.758672 2.479865 6.302532 6.121042 6.263003 5.340645 5.341752 5.112187 3.415264 2.174912 4.188529 4.947469 3.879203 4.666706 2.720991 5.119566 1.086596 3.390320 6.330629 2.139009 6.461737 6.976533 0.000000 2.806581 4.944954 6.017665 3.797467 2.328655 3.970187 8.691569 8.691262 8.279560 3.424037 3.877840 6.227205 5.955127 2.185509 4.669329 5.354771 7.601053 3.377178 1.085373 7.151563 2.117833 8.565286 8.369917 4.250651 0.000000 5.211408 2.469081 5.755228 5.037425 6.658007 4.492312 6.004817 6.004554 5.300889 4.189381 4.948279 3.415797 2.175579 5.120425 2.721848 4.667356 3.879455 6.331476 6.462516 1.086737 6.977416 3.390195 2.138648 7.070631 7.295328 0.000000 4.812543 6.105632 4.808544 5.662101 4.711523 5.782412 7.659239 7.660034 7.389495 3.880040 3.404596 5.932116 6.217140 3.400440 5.357142 4.638950 7.122645 2.153403 2.153066 7.593175 1.086269 8.345630 8.550073 2.455591 2.426800 8.062486 0.000000 8.504943 6.018506 4.908665 8.489881 9.884671 8.067002 3.180413 3.180469 2.606773 6.222797 5.942347 3.413502 3.881309 7.598132 5.358350 4.651604 2.166554 7.134865 8.557541 3.394198 8.356254 1.087715 2.142139 7.272637 9.614742 4.272882 9.280452 0.000000 7.531669 4.797616 6.097409 7.353624 8.979513 6.856085 5.190882 5.190716 4.545324 5.932340 6.217276 3.879988 3.404846 7.122939 4.639258 5.357085 3.400156 7.593334 8.345806 2.153893 8.550273 2.152542 1.086245 8.061615 9.296776 2.455546 9.594744 2.461226 0.000000 2.237989 3.328164 7.741764 0.985902 2.845115 2.790801 9.712746 9.342859 8.939285 4.313470 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194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74092 1.22755 0.97518 1.00564 1.16894 0.34653 1.80084 1.80036 1.79739 0.20748 0.20779 0.20867 0.76270 0.75536 0.71545 0.35767 0.38432 0.40167 1.13252 0.85905 0.97933 0.86748 1.28363 1.17030 0.92868 0.32118 0.25835 0.32324 1.13247 0.85915 0.97499 0.86174 1.26852 1.17588 0.94738 0.33392 0.26018 0.33066 1.13230 0.85948 0.93665 0.93986 1.24967 1.13902 1.08521 0.48953 0.37556 0.38641 1.13255 0.85901 0.96087 1.00924 1.01277 1.17416 1.21964 0.30699 0.41534 0.44242 1.13259 0.85895 0.96469 1.01935 1.20907 1.10056 1.08517 0.42620 0.35655 0.33955 1.13272 0.85879 0.99346 0.91474 1.13529 1.14760 1.01999 0.36045 0.35740 0.22722 1.13272 0.85879 0.99336 0.91455 1.14002 1.15295 1.01030 0.36337 0.36042 0.22188 1.15952 0.83055 0.89219 0.61501 1.00284 1.00558 0.95961 0.24463 0.23018 0.06705 1.17428 0.81357 0.75272 0.46727 0.92184 0.93629 0.78039 -0.25752 -0.09658 0.18864 1.17429 0.81363 0.75686 0.45275 0.92217 0.93796 0.78116 -0.23677 -0.15645 0.22090 1.17425 0.81362 0.75076 0.48629 0.91572 0.93233 0.80210 -0.05483 -0.05781 0.22290 1.17429 0.81362 0.75689 0.45250 0.92318 0.93801 0.77634 -0.28772 -0.16228 0.22065 1.17420 0.81368 0.74146 0.61976 0.91830 0.90351 0.84910 0.01248 0.05714 0.23074 1.17440 0.81354 0.78535 0.33540 0.92298 0.90296 0.72539 0.15502 0.18563 0.16959 1.17443 0.81353 0.78712 0.34045 0.92506 0.90447 0.71265 0.19037 0.17167 0.16647 1.17424 0.81373 0.76874 0.28832 0.90130 0.88104 0.84133 -0.13306 -0.05114 0.18602 1.17437 0.81391 0.76031 0.56123 0.95207 0.95719 0.71176 0.11341 0.14463 0.19301 1.17437 0.81395 0.75886 0.56243 0.99054 0.91519 0.71957 0.17304 -0.06289 0.20028 1.17435 0.81393 0.75702 0.56851 0.94669 0.95482 0.72663 0.10482 0.16521 0.19470 1.17438 0.81405 0.75796 0.53502 0.93040 0.95517 0.73778 -0.04315 0.12317 0.22679 1.17435 0.81399 0.75704 0.55830 0.96829 0.91379 0.75237 0.19022 -0.00910 0.21902 1.17438 0.81407 0.75897 0.52447 0.93178 0.95363 0.73691 -0.02591 0.11210 0.22697 0.51145 0.18425 0.50870 0.18072 0.51171 0.18531 0.51652 0.22059 0.51334 0.21547 0.51670 0.22396 0.46225 0.11671 -0.6347 -1.8742 1.6635 2.5850 -156.4076 -120.3372 -143.5788 -27.4906 -8.9594 -5.9181 -16.2997 19.7707 -3.4709 -27.4906 -8.9594 -5.9181 119.5477 13.9244 -1.1391 -1.5093 -83.7739 41.4830 21.9580 4.6021 15.3668 26.0993 -7799.4292 -1982.8046 -338.3805 -276.5881 -202.7645 -224.6250 -35.1199 -2.7614 -5.5663 -1367.3767 -1336.5068 -458.0892 -115.8598 -69.6696 -0.6991 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 0 326.2172999999998 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033746 0.000000 6.635303 5.421930 0.000000 1.815412 2.701733 7.151775 0.000000 1.611377 4.601478 7.649265 2.726423 0.000000 1.614770 3.045960 6.947570 2.834781 2.807070 0.000000 8.267670 6.684080 2.913826 8.939335 9.470553 8.020630 0.000000 9.121595 7.001586 3.377309 9.366732 10.417982 9.056968 2.288449 0.000000 8.141972 6.185677 2.747857 8.556474 9.438742 7.977680 1.283761 1.285879 0.000000 2.966399 2.423863 3.698963 3.597434 4.177318 3.437529 5.519620 6.246059 5.316832 0.000000 4.256577 3.671381 2.409400 4.932185 5.243976 4.737012 4.592043 5.370194 4.484162 1.430954 0.000000 5.686547 3.675312 2.411065 6.016192 7.059951 5.610329 3.107354 3.472289 2.545791 2.943560 2.558945 0.000000 4.812280 2.391713 3.670906 4.950486 6.322638 4.620010 4.396770 4.684041 3.824100 2.562075 2.916670 1.425643 0.000000 1.930862 2.977310 4.837247 2.937769 2.834390 2.885355 6.771976 7.618153 6.675939 1.417961 2.429079 4.354302 3.883054 0.000000 3.368814 1.273300 4.188727 3.519664 4.874177 3.427307 5.510434 5.962145 5.082402 1.492458 2.517524 2.539327 1.492443 2.569378 0.000000 5.513061 4.189453 1.266394 6.019637 6.651507 5.749670 3.274453 3.872035 3.014590 2.556046 1.498974 1.494080 2.526888 3.823543 2.939334 0.000000 7.032363 4.818712 2.923711 7.315755 8.439456 6.805219 2.371907 2.369304 1.493318 4.354564 3.872475 1.416372 2.432026 5.760503 3.814551 2.549707 0.000000 4.712562 4.861963 2.825380 5.558861 5.299062 5.424690 5.251052 6.152445 5.336719 2.472669 1.415572 3.838303 4.331428 2.796391 3.821138 2.497771 5.026362 0.000000 2.790519 4.360168 5.075782 3.895882 2.930493 3.902156 7.244860 8.199833 7.286124 2.477567 2.832054 5.218596 5.036930 1.402049 3.858863 4.329679 6.599178 2.443533 0.000000 5.590570 2.805323 4.858133 5.504763 7.181197 5.137759 4.992912 5.024814 4.297094 3.840603 4.331923 2.469950 1.416179 5.039070 2.497809 3.829819 2.807524 5.746800 6.296862 0.000000 4.137501 5.139066 4.231240 5.133809 4.327130 5.092408 6.576171 7.546064 6.701265 2.858465 2.450566 5.004148 5.212921 2.427012 4.344857 3.801725 6.284137 1.406919 1.415579 6.591422 0.000000 7.597554 5.049278 4.316370 7.711637 9.110506 7.182071 3.348542 2.974796 2.458624 5.217830 5.028418 2.470989 2.827493 6.603001 4.319429 3.845300 1.407918 6.287846 7.609858 2.444341 7.469643 0.000000 6.963690 4.210062 5.114864 6.907904 8.545471 6.441839 4.571725 4.326094 3.767387 5.004902 5.208201 2.851703 2.448054 6.293680 3.798524 4.341771 2.434310 6.586029 7.474564 1.408600 7.596609 1.413046 0.000000 5.805149 5.788840 2.459569 6.622988 6.347288 6.469996 4.934159 5.817175 5.108643 3.448634 2.157550 4.133220 4.920056 3.890158 4.671340 2.655745 5.107488 1.094147 3.445618 6.319424 2.187504 6.464237 6.977770 0.000000 2.811915 5.025562 6.153074 3.973405 2.329567 4.052889 8.297943 9.295135 8.371971 3.455967 3.927171 6.280168 6.002595 2.161037 4.727676 5.424711 7.666767 3.447266 1.095721 7.196128 2.199353 8.639133 8.427758 4.370368 0.000000 5.300809 2.451557 5.794421 5.024203 6.909905 4.756053 6.055756 6.100251 5.390289 4.139929 4.925741 3.447220 2.161681 5.129043 2.667215 4.685914 3.900753 6.324649 6.481119 1.093560 6.990188 3.445242 2.188510 7.020306 7.271384 0.000000 4.960171 6.210460 4.886372 5.979137 4.847813 5.972100 7.249673 8.257667 7.461127 3.952389 3.443297 5.971982 6.277072 3.418698 5.437843 4.672759 7.191690 2.175604 2.175728 7.666171 1.093980 8.432355 8.635166 2.531970 2.533936 8.082803 0.000000 8.683064 6.122127 4.977120 8.793882 10.194384 8.222790 3.498529 2.822519 2.630349 6.281771 5.997328 3.452829 3.921394 7.672891 5.413438 4.714458 2.168577 7.191531 8.642351 3.442179 8.426835 1.094031 2.188353 7.259065 9.683084 4.362231 9.352830 0.000000 7.686401 4.867920 6.185850 7.517849 9.290972 7.052913 5.432450 5.053193 4.630186 5.973398 6.272943 3.945476 3.441200 7.203894 4.672779 5.434994 3.425055 7.661246 8.439102 2.176019 8.636404 2.173016 1.093797 8.070419 9.355324 2.531751 9.686942 2.518564 0.000000 2.262461 1.802930 6.695012 1.015784 3.538745 2.861836 8.315982 8.634295 7.852077 3.268889 4.629523 5.312951 4.142163 3.026514 2.809311 5.518985 6.542413 5.486343 4.218934 4.567758 5.319596 6.830508 5.963064 6.517484 4.530032 4.045362 6.269506 7.900412 6.537508 0.000000 0.4969267 0.1541994 0.1248481 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= 242 242 242 242 243 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64049 LenC2= 10404 LenP2D= 33471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1514.46112567402 -1514.57743946400 -0.116313789981 -1503.07527360371 11.502165860292 -1514.66343223222 -11.588158628513 -1512.53237043692 2.131061795297 -1515.20058196453 -2.668211527608 -1515.24109207483 -0.040510110302 -1515.27316814041 -0.032076065574 -1515.27593750807 -0.002769367667 -1515.27639324294 -0.000455734865 -1515.27673172101 -0.000338478071 -1515.27678290393 -0.000051182919 -1515.27678832849 -0.000005424565 -1515.27693868861 -0.000150360120 -1515.27693602437 0.000002664238 -1515.27693945379 -0.000003429416 -1515.27693946813 -0.000000014339 -1515.27693952717 -0.000000059040 -1515.27693955052 -0.000000023352 -1515.27693955300 -0.000000002476 -1515.27693955344 -0.000000000447 -1515.27693955356 -0.000000000114 -1515.27693955353 0.000000000032 -1515.27693955 23 1.512228609108e+03 -7.743035333938e+03 2.624061923729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49721186e-01 -7.37354618e-01 6.54452069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.063166651 0.020792439 0.031903030 -0.018574298 -0.047420085 0.017639847 0.043666956 0.048347370 0.000861484 0.011965005 -0.020950929 0.083297387 -0.156142799 0.077751634 -0.013326767 0.013912879 -0.110674190 -0.133923157 0.011862726 0.006371513 -0.046493134 0.011037342 0.005822654 0.047116142 0.000776192 0.019357085 -0.000068048 -0.006118266 -0.015417870 0.002692711 0.000782050 -0.000076707 -0.001682819 0.003172212 0.017899046 0.000201157 0.002024214 -0.000075862 -0.003404452 0.019957643 0.040036509 0.016603284 0.036524289 0.020847858 0.000885960 -0.030268954 -0.028692299 -0.000708016 -0.009547725 -0.029525652 -0.000026045 -0.001170165 0.012251098 0.000176127 -0.010478553 0.006487866 0.000894256 -0.001785358 -0.012155624 0.000025649 0.006742249 0.007456630 -0.001756444 0.014216525 -0.002258486 0.000053800 -0.001767699 -0.007030945 -0.000019623 0.007888458 -0.000035475 0.000298186 -0.007474932 -0.007058166 0.000229451 -0.007811260 0.000525062 -0.000138338 -0.002308573 0.004546767 0.000108312 0.005399992 0.002530903 0.000072722 0.002516142 -0.004527324 -0.000088460 -0.002162942 -0.005124820 -0.001424201 0.156142799 0.032444269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1515.39171272836 -1515.39178674838 -0.000074020025 -1515.39178520922 0.000001539159 -1515.39178630028 -0.000001091056 -1515.39178668188 -0.000000381601 -1515.39178768531 -0.000001003435 -1515.39178780794 -0.000000122623 -1515.39178780895 -0.000000001009 -1515.39178780897 -0.000000000025 -1515.39178780902 -0.000000000053 -1515.39178780906 -0.000000000039 -1515.39178781 11 1.509445089659e+03 -7.602345176945e+03 2.555119194922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.336135 -18.831196 -18.831054 -18.823132 -18.809878 -18.808204 -18.794423 -18.793809 -14.240288 -10.058711 -10.047428 -10.020633 -10.005633 -9.998476 -9.995141 -9.989093 -9.987933 -9.981759 -9.975902 -9.975325 -9.973995 -9.972464 -9.969934 -7.926023 -5.945588 -5.944675 -5.943358 -1.140614 -1.022736 -1.013036 -1.006180 -0.986316 -0.929398 -0.912555 -0.867330 -0.855568 -0.793805 -0.777820 -0.760353 -0.749171 -0.693646 -0.675453 -0.657568 -0.643603 -0.630483 -0.580585 -0.557219 -0.556316 -0.543360 -0.511797 -0.506869 -0.499111 -0.483527 -0.480376 -0.474190 -0.472099 -0.461382 -0.456226 -0.450443 -0.446223 -0.442620 -0.424279 -0.415493 -0.408900 -0.398140 -0.396354 -0.390636 -0.382924 -0.375722 -0.369807 -0.365011 -0.308781 -0.302479 -0.301667 -0.296549 -0.293354 -0.288702 -0.285406 -0.279425 -0.276797 -0.272445 -0.265256 -0.261852 -0.260136 -0.257631 -0.189170 -0.157825 -0.143058 -0.127269 -0.110404 -0.103986 -0.064690 -0.049254 -0.041972 -0.032623 0.005286 0.020397 0.037598 0.067913 0.069026 0.078558 0.080897 0.096504 0.099243 0.102631 0.116641 0.122568 0.137580 0.152969 0.157221 0.162583 0.165418 0.176752 0.190066 0.193422 0.202008 0.204841 0.206240 0.219808 0.225022 0.229196 0.241931 0.254254 0.256987 0.263373 0.272156 0.280469 0.287934 0.289076 0.298356 0.304126 0.310861 0.318419 0.321346 0.326016 0.327428 0.332099 0.334624 0.344162 0.345523 0.357987 0.362062 0.366216 0.374554 0.382900 0.398757 0.409921 0.416358 0.435288 0.439735 0.448835 0.455399 0.460274 0.467903 0.475942 0.492456 0.500939 0.504192 0.510536 0.514987 0.524265 0.542878 0.551488 0.560984 0.565890 0.570071 0.576888 0.581917 0.599583 0.610436 0.617838 0.624999 0.635160 0.638883 0.660239 0.667847 0.697734 0.708347 0.722389 0.731260 0.738567 0.743847 0.760648 0.773300 0.783354 0.796223 0.800982 0.802988 0.823831 0.825266 0.831025 0.848682 0.860074 0.887762 0.895447 0.901994 0.924357 0.932985 0.943027 0.964474 0.971058 0.989612 1.015205 1.029817 1.065456 1.088889 1.101057 1.118362 1.127903 1.135783 1.151776 1.155925 1.200186 1.227302 1.240865 1.302782 1.321917 1.398953 1.409541 1.444834 1.590036 1.602076 1.650850 1.702270 1.726829 5.026002 5.039180 5.086252 7.316504 22.170920 22.382058 22.457970 22.507158 22.531565 22.541540 22.562519 22.590891 22.642303 22.644940 22.655761 22.670956 22.731107 22.735571 31.294815 41.368761 41.408130 41.448277 41.453592 41.487122 41.510728 41.525913 191.550977 121.098503 29.116516 29.116371 29.116454 29.116401 29.117667 29.117925 29.118377 22.047131 15.954219 15.953623 15.952874 15.952413 15.952133 15.951611 15.951895 15.952113 15.953987 15.955158 15.953765 15.955054 15.953657 15.953549 18.408923 17.471299 17.476610 17.478888 2.507381 2.541614 2.641199 2.610936 2.833032 2.767538 2.870068 1.617710 1.551500 1.688522 1.745783 1.769541 1.682067 2.009435 2.024615 2.212717 1.668450 1.691288 1.879698 1.657809 1.791670 1.752281 2.098644 1.699386 1.744125 1.487446 1.676971 1.790080 2.085033 1.832582 2.014058 1.360786 1.557558 2.013347 2.540278 2.012921 1.608174 1.208044 1.375530 1.507931 1.652799 1.688437 1.698927 2.009436 1.498479 1.486430 1.720917 1.509847 2.168178 2.182146 2.262662 2.355324 2.246050 2.352488 2.340556 2.414472 2.426851 2.433681 1.926624 2.425556 2.035004 3.451329 1.630681 1.679254 2.598522 1.840640 2.299290 3.006255 2.874890 2.775308 2.095074 1.924970 1.846394 1.548546 1.601770 1.905411 1.466257 1.471065 1.674481 2.090454 1.969409 2.002904 2.180465 1.342408 1.456200 1.699500 1.318555 1.372007 1.683216 2.370798 2.081840 2.111490 1.377848 1.758663 1.788446 1.539046 1.356507 1.760917 2.489626 2.045383 1.609456 1.748043 1.883129 2.269492 1.562458 1.920108 1.864915 1.725226 1.615355 1.824712 1.598022 1.924876 1.870074 2.284903 1.683996 2.155500 1.951904 1.684620 2.199534 1.898571 2.292913 2.644990 2.226353 2.379227 2.677083 2.279999 2.215768 2.521333 2.434612 2.461147 1.975866 2.272735 2.152555 2.212908 2.493352 2.137937 2.973052 2.932405 2.211802 2.500302 2.678072 2.281482 2.319382 2.634318 2.677882 2.612912 2.389855 2.600237 2.565141 2.412398 2.568822 2.471617 2.472483 2.430757 2.520380 2.372725 2.613379 2.609151 2.235439 2.543601 2.475410 2.503920 2.584992 2.666629 2.569550 2.617108 2.793256 2.542780 2.884056 2.816596 2.812432 2.784933 2.791555 2.862253 2.985234 3.000961 2.916285 2.918290 2.865241 3.095676 3.007155 3.108343 2.796289 3.193962 2.945256 3.216478 2.973858 2.838945 3.689485 4.826459 3.205820 3.285744 4.356906 4.919825 4.985110 5.218724 5.216025 5.290851 13.824961 13.850860 13.873754 29.723452 57.414867 57.406869 57.411526 57.408071 57.411343 57.406019 57.408185 57.403690 57.399666 57.398295 57.399327 57.390992 57.384198 57.385696 80.067335 105.859029 105.854310 105.848746 105.851139 105.842256 105.840749 105.839789 495.352053 1.509445089659D+03 PT12524.400S 2017-04-14T11:46:40.000+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 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 1.135532 -0.123751 -0.144893 -0.593696 -0.532981 -0.492689 -0.147679 -0.148348 -0.007159 0.319107 0.333507 0.014680 0.394516 -0.320392 -0.170246 -0.186219 0.329477 -0.381890 -0.245346 -0.406674 -0.211577 -0.338248 -0.207360 0.304307 0.310581 0.302980 0.262887 0.271191 0.259338 0.421045 0.00000 -18.80820 -18.79442 -18.79381 -14.24029 -10.05871 -10.04743 -10.02063 -10.00563 -9.99848 -9.99514 -9.98909 -9.98793 -9.98176 -9.97590 -9.97532 -9.97399 -9.97246 -9.96993 -7.92602 -5.94559 -5.94468 -5.94336 -1.14061 -1.02274 -1.01304 -1.00618 -0.98632 -0.92940 -0.91255 -0.86733 -0.85557 -0.79381 -0.77782 -0.76035 -0.74917 -0.69365 -0.67545 -0.65757 -0.64360 -0.63048 -0.58059 -0.55722 -0.55632 -0.54336 -0.51180 -0.50687 -0.49911 -0.48353 -0.48038 -0.47419 -0.47210 -0.46138 -0.45623 -0.45044 -0.44622 -0.44262 -0.42428 -0.41549 -0.40890 -0.39814 -0.39635 -0.39064 -0.38292 -0.37572 -0.36981 -0.36501 -0.30878 -0.30248 -0.30167 -0.29655 -0.29335 -0.28870 -0.28541 -0.27943 -0.27680 -0.27245 -0.26526 -0.26185 -0.26014 -0.25763 -0.18917 -0.15782 -0.14306 -0.12727 -0.11040 -0.10399 -0.06469 -0.04925 -0.04197 -0.03262 0.00529 0.02040 0.03760 0.06791 0.06903 0.07856 0.08090 0.09650 0.09924 0.10263 0.11664 0.12257 0.13758 0.15297 0.15722 0.16258 0.16542 0.17675 0.19007 0.19342 0.20201 0.20484 0.20624 0.21981 0.22502 0.22920 0.24193 0.25425 0.25699 0.26337 0.27216 0.28047 0.28793 0.28908 0.29836 0.30413 0.31086 0.31842 0.32135 0.32602 0.32743 0.33210 0.33462 0.34416 0.34552 0.35799 0.36206 0.36622 0.37455 0.38290 0.39876 0.40992 0.41636 0.43529 0.43974 0.44884 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22733 0.97828 1.00477 1.15185 0.59083 1.79711 1.79694 1.79555 0.20852 0.20898 0.20936 0.70709 0.69920 0.67711 0.36543 0.40465 0.41983 1.13249 0.85920 0.96664 0.88938 1.23465 1.15570 0.98698 0.37294 0.29344 0.35476 1.13258 0.85906 0.98110 0.87759 1.24282 1.16332 0.94514 0.33665 0.28186 0.33290 1.13264 0.85914 0.96620 0.96378 1.15055 1.18767 1.00444 0.41648 0.45296 0.39903 1.13288 0.85883 0.98537 1.01367 0.91764 1.11785 1.22538 0.33258 0.43246 0.48563 1.13289 0.85885 0.98436 1.01627 1.19180 1.08783 0.97355 0.47866 0.41472 0.35179 1.13280 0.85874 0.99774 0.92769 1.25532 1.08965 0.92780 0.41558 0.33113 0.22172 1.13280 0.85875 0.99727 0.92827 1.01917 1.20274 1.05157 0.28178 0.40098 0.28638 1.15966 0.83052 0.89191 0.66105 0.97794 0.98090 0.94835 0.19966 0.22871 0.10882 1.17432 0.81369 0.74928 0.49518 0.90690 0.91179 0.79516 -0.27795 -0.12378 0.19153 1.17436 0.81371 0.75354 0.49998 0.90130 0.92663 0.77570 -0.19534 -0.18222 0.21974 1.17431 0.81368 0.74993 0.51061 0.90631 0.91869 0.79167 -0.09302 -0.09877 0.21398 1.17433 0.81373 0.75234 0.49197 0.89929 0.92973 0.78446 -0.22222 -0.16950 0.22031 1.17447 0.81366 0.74259 0.68885 0.87063 0.86850 0.80854 -0.01967 0.10172 0.23209 1.17455 0.81360 0.78594 0.39756 0.91295 0.87483 0.69766 0.15200 0.15576 0.15966 1.17453 0.81361 0.78385 0.39316 0.91022 0.88247 0.70411 0.18564 0.15887 0.17272 1.17438 0.81374 0.76680 0.37840 0.87905 0.86344 0.82505 -0.13022 -0.05884 0.18586 1.17440 0.81395 0.75876 0.57743 0.94624 0.94341 0.71631 0.11288 0.13555 0.19932 1.17441 0.81398 0.75949 0.57151 0.98279 0.89922 0.72482 0.16940 -0.05966 0.20400 1.17440 0.81395 0.75794 0.58330 0.94282 0.94285 0.71986 0.10893 0.14616 0.19687 1.17443 0.81407 0.76001 0.55212 0.91975 0.95031 0.72720 -0.02760 0.12176 0.22077 1.17440 0.81400 0.75875 0.57194 0.96584 0.90365 0.74016 0.17105 0.01267 0.21331 1.17442 0.81410 0.75933 0.54316 0.91893 0.94999 0.73336 -0.02257 0.11183 0.22275 0.50678 0.18779 0.50097 0.18391 0.50735 0.18862 0.51149 0.22449 0.50789 0.21383 0.51180 0.22737 0.45348 0.14256 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 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 1.016106 -0.246182 -0.153023 -0.532901 -0.502295 -0.490726 -0.158162 -0.159725 0.012477 0.363877 0.312585 0.112616 0.325576 -0.281378 -0.124530 -0.179162 0.302353 -0.378251 -0.239957 -0.387078 -0.212821 -0.325763 -0.205291 0.305430 0.315114 0.304025 0.264019 0.278283 0.260829 0.403957 0.00000 1.38891712e+00 -1.82469740e-01 4.71256869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5303 -0.4638 1.1978 3.7567 -180.0268 -122.2428 -146.7118 -38.9904 -4.1361 -2.4029 -30.3663 27.4176 2.9487 -38.9904 -4.1361 -2.4029 274.2728 28.3375 13.7568 37.8398 -12.7894 1.8025 49.9776 12.5573 7.8664 11.7322 -8999.0021 -2059.9334 -419.4035 -622.3733 -140.4918 -320.2576 -1.7115 -55.0842 15.7982 -1583.4871 -1475.1555 -507.8836 13.4493 -28.9423 -41.0715 0 -1515.3917878 7.489E-9 1.012E-5 -22.5766137,20.3843459,2.1922677,-28.9884408,-3.075077,-1.7865303 C01[X(C14H7N1O7S1)] 1.3889171 -0.1824697 0.4712569 @ -0.000054691 -0.000026804 -0.000009858 0.000007026 0.000007169 0.000000918 -0.000006290 0.000001281 0.000002868 0.000003361 0.000006180 -0.000007893 0.000029936 -0.000017794 0.000002954 -0.000006309 0.000001376 0.000009231 0.000004383 0.000006604 -0.000007872 0.000000683 0.000006760 -0.000001009 -0.000006799 -0.000003266 0.000000460 -0.000012961 -0.000008068 0.000005029 -0.000000838 0.000004611 -0.000001732 0.000004420 0.000003981 -0.000000333 0.000002936 0.000006375 -0.000000591 0.000035557 0.000035071 0.000013193 -0.000004211 -0.000010414 -0.000003505 -0.000003428 0.000002488 0.000002522 0.000005943 -0.000005935 0.000000217 -0.000000551 -0.000000981 -0.000000463 -0.000001857 -0.000006221 -0.000000568 0.000001791 -0.000001284 -0.000002945 -0.000004779 -0.000002358 0.000002584 -0.000000245 0.000002567 -0.000001213 0.000000920 0.000002968 -0.000000080 -0.000001977 -0.000000877 0.000001524 -0.000002276 -0.000003715 0.000002087 0.000003201 0.000000212 0.000000113 -0.000002728 -0.000001883 0.000000926 0.000000535 0.000004719 -0.000004820 0.000002171 0.000001948 -0.000003164 0.000007079 -0.000004709 0.000001419 326.2172999999998 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000006714 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H7NO7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2172999999998 0 1 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12166.inp" -scrdir="/scratch/" chk=000006714-Freq.chk nprocshared=12 mem=21GB #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 000006714 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 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000034 0.023695 0.005290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.222959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2022.3890665533 252 592 252 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2172999999998 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.033746 0.000000 6.635302 5.421930 0.000000 1.815413 2.701733 7.151775 0.000000 1.611377 4.601478 7.649265 2.726423 0.000000 1.614769 3.045959 6.947570 2.834781 2.807069 0.000000 8.267669 6.684081 2.913827 8.939335 9.470553 8.020630 0.000000 9.121596 7.001587 3.377310 9.366732 10.417982 9.056969 2.288449 0.000000 8.141972 6.185677 2.747857 8.556473 9.438742 7.977680 1.283761 1.285880 0.000000 2.966398 2.423864 3.698963 3.597434 4.177317 3.437529 5.519620 6.246060 5.316832 0.000000 4.256577 3.671382 2.409400 4.932185 5.243977 4.737012 4.592043 5.370194 4.484162 1.430954 0.000000 5.686546 3.675312 2.411065 6.016192 7.059951 5.610330 3.107354 3.472290 2.545790 2.943560 2.558945 0.000000 4.812280 2.391714 3.670906 4.950485 6.322638 4.620010 4.396770 4.684041 3.824099 2.562075 2.916670 1.425643 0.000000 1.930862 2.977310 4.837247 2.937769 2.834390 2.885355 6.771976 7.618153 6.675939 1.417960 2.429078 4.354302 3.883053 0.000000 3.368814 1.273300 4.188726 3.519664 4.874176 3.427308 5.510434 5.962146 5.082402 1.492458 2.517524 2.539327 1.492443 2.569378 0.000000 5.513060 4.189453 1.266395 6.019637 6.651507 5.749670 3.274453 3.872036 3.014590 2.556046 1.498974 1.494080 2.526887 3.823542 2.939333 0.000000 7.032362 4.818712 2.923711 7.315754 8.439456 6.805219 2.371907 2.369306 1.493318 4.354564 3.872474 1.416371 2.432026 5.760502 3.814550 2.549706 0.000000 4.712561 4.861964 2.825380 5.558860 5.299061 5.424690 5.251052 6.152446 5.336719 2.472669 1.415572 3.838303 4.331428 2.796390 3.821137 2.497771 5.026362 0.000000 2.790518 4.360168 5.075782 3.895882 2.930493 3.902156 7.244860 8.199833 7.286124 2.477567 2.832054 5.218596 5.036929 1.402049 3.858862 4.329679 6.599178 2.443533 0.000000 5.590570 2.805323 4.858134 5.504762 7.181197 5.137760 4.992913 5.024815 4.297095 3.840604 4.331923 2.469951 1.416180 5.039069 2.497809 3.829819 2.807524 5.746801 6.296862 0.000000 4.137501 5.139067 4.231240 5.133809 4.327129 5.092408 6.576172 7.546065 6.701265 2.858464 2.450566 5.004148 5.212922 2.427012 4.344857 3.801726 6.284137 1.406919 1.415579 6.591423 0.000000 7.597554 5.049279 4.316370 7.711636 9.110506 7.182072 3.348542 2.974797 2.458624 5.217830 5.028418 2.470989 2.827493 6.603001 4.319429 3.845299 1.407918 6.287847 7.609858 2.444342 7.469644 0.000000 6.963690 4.210062 5.114864 6.907904 8.545471 6.441839 4.571725 4.326094 3.767386 5.004902 5.208201 2.851703 2.448054 6.293679 3.798524 4.341770 2.434309 6.586029 7.474564 1.408600 7.596609 1.413046 0.000000 5.805149 5.788841 2.459569 6.622988 6.347289 6.469997 4.934160 5.817176 5.108643 3.448634 2.157550 4.133220 4.920056 3.890158 4.671340 2.655746 5.107488 1.094148 3.445618 6.319424 2.187504 6.464237 6.977770 0.000000 2.811915 5.025562 6.153074 3.973405 2.329567 4.052889 8.297943 9.295136 8.371971 3.455967 3.927171 6.280169 6.002595 2.161037 4.727676 5.424712 7.666767 3.447266 1.095722 7.196129 2.199353 8.639133 8.427758 4.370369 0.000000 5.300809 2.451558 5.794421 5.024203 6.909905 4.756053 6.055756 6.100252 5.390289 4.139929 4.925741 3.447220 2.161681 5.129043 2.667215 4.685914 3.900752 6.324649 6.481119 1.093560 6.990188 3.445242 2.188510 7.020306 7.271384 0.000000 4.960171 6.210460 4.886371 5.979137 4.847813 5.972100 7.249673 8.257667 7.461127 3.952388 3.443297 5.971981 6.277071 3.418697 5.437842 4.672759 7.191689 2.175604 2.175728 7.666171 1.093980 8.432355 8.635165 2.531970 2.533936 8.082802 0.000000 8.683063 6.122127 4.977120 8.793881 10.194384 8.222790 3.498529 2.822520 2.630349 6.281772 5.997328 3.452829 3.921394 7.672890 5.413438 4.714458 2.168577 7.191531 8.642350 3.442180 8.426835 1.094031 2.188352 7.259065 9.683084 4.362230 9.352829 0.000000 7.686401 4.867920 6.185851 7.517849 9.290972 7.052913 5.432450 5.053194 4.630186 5.973399 6.272943 3.945477 3.441200 7.203894 4.672780 5.434994 3.425055 7.661246 8.439102 2.176019 8.636405 2.173016 1.093798 8.070420 9.355324 2.531752 9.686942 2.518563 0.000000 2.262461 1.802930 6.695011 1.015784 3.538745 2.861835 8.315982 8.634295 7.852077 3.268889 4.629523 5.312951 4.142163 3.026514 2.809311 5.518985 6.542413 5.486343 4.218934 4.567757 5.319596 6.830509 5.963064 6.517485 4.530032 4.045362 6.269506 7.900412 6.537508 0.000000 C14H7NO7S 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 0 326.2172999999998 AuxInfo=1/0/N:23,21,20,18,22,19,13,11,17,14,12,10,16,15,9,3,2,7,8,4,5,6,1/E:(18,19)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,19.1,21.1,22.1/rA:30SO1O1OO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s1;s1;s1;;;s7s8;;s10;;s12;s1s10;s2s10s13;s3s11s12;s9s12;s11;s14;s13;s18s19;s17;s20s22;s18;s19;s20;s21;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4969266 0.1541994 0.1248481 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= 12246 NPrTT= 64049 LenC2= 10404 LenP2D= 33471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 240 240 240 240 240 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1514.52330137680 -1514.42153431495 0.101767061856 -1499.15352230946 15.268012005489 -1514.05078636932 -14.897264059863 -1512.31826308323 1.732523286087 -1515.29002574105 -2.971762657812 -1515.26976993744 0.020255803605 -1515.35423668350 -0.084466746062 -1515.38750642285 -0.033269739345 -1515.38922849540 -0.001722072553 -1515.39106177424 -0.001833278844 -1515.39152881104 -0.000467036798 -1515.39163925248 -0.000110441440 -1515.39164250664 -0.000003254157 -1515.39164486533 -0.000002358686 -1515.39165824686 -0.000013381529 -1515.39170013532 -0.000041888462 -1515.39177485278 -0.000074717462 -1515.39179328091 -0.000018428132 -1515.39178688419 0.000006396725 -1515.39178651399 0.000000370199 -1515.39178710354 -0.000000589549 -1515.39178710310 0.000000000434 -1515.39178728774 -0.000000184635 -1515.39178731567 -0.000000027930 -1515.39178731714 -0.000000001470 -1515.39178731733 -0.000000000197 -1515.39178731743 -0.000000000096 -1515.39178731741 0.000000000021 -1515.39178731739 0.000000000022 -1515.39178732 30 1.509444951673e+03 -7.602344810238e+03 2.555119004694e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516430459. IVT= 214066 IEndB= 214066 NGot= 2818572288 MDV= 2310238842 LenX= 2310238842 LenY= 2310174897 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225622. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.53D-14 1.08D-09 XBig12= 1.05D+03 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.53D-14 1.08D-09 XBig12= 6.58D+02 5.09D+00. 90 vectors produced by pass 2 Test12= 1.53D-14 1.08D-09 XBig12= 1.51D+00 1.31D-01. 90 vectors produced by pass 3 Test12= 1.53D-14 1.08D-09 XBig12= 2.88D-03 4.82D-03. 89 vectors produced by pass 4 Test12= 1.53D-14 1.08D-09 XBig12= 1.35D-06 7.81D-05. 32 vectors produced by pass 5 Test12= 1.53D-14 1.08D-09 XBig12= 1.36D-10 6.41D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.08D-09 XBig12= 2.42D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 484 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.473 12.750 242.596 1.016 1.330 108.658 670.130 -8.327 615.689 13.420 14.281 287.824 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.300S 2017-04-14T11:50:31.000+02:00 -88.33614 -18.83120 -18.83106 -18.82312 -18.80988 -18.80821 -18.79443 -18.79381 -14.24029 -10.05871 -10.04743 -10.02063 -10.00563 -9.99848 -9.99515 -9.98910 -9.98794 -9.98176 -9.97590 -9.97533 -9.97400 -9.97246 -9.96994 -7.92602 -5.94559 -5.94468 -5.94336 -1.14062 -1.02273 -1.01303 -1.00618 -0.98632 -0.92940 -0.91256 -0.86733 -0.85557 -0.79381 -0.77782 -0.76035 -0.74917 -0.69365 -0.67545 -0.65757 -0.64360 -0.63048 -0.58059 -0.55722 -0.55632 -0.54336 -0.51180 -0.50687 -0.49911 -0.48353 -0.48038 -0.47419 -0.47210 -0.46138 -0.45622 -0.45045 -0.44622 -0.44262 -0.42428 -0.41549 -0.40890 -0.39814 -0.39636 -0.39064 -0.38292 -0.37572 -0.36981 -0.36501 -0.30878 -0.30248 -0.30167 -0.29655 -0.29336 -0.28870 -0.28541 -0.27943 -0.27680 -0.27244 -0.26526 -0.26185 -0.26014 -0.25763 -0.18917 -0.15783 -0.14306 -0.12727 -0.11040 -0.10398 -0.06469 -0.04925 -0.04197 -0.03263 0.00529 0.02039 0.03760 0.06791 0.06903 0.07855 0.08089 0.09651 0.09924 0.10263 0.11664 0.12257 0.13758 0.15297 0.15722 0.16252 0.16541 0.17675 0.19007 0.19343 0.20201 0.20483 0.20624 0.21981 0.22501 0.22920 0.24194 0.25427 0.25696 0.26339 0.27216 0.28047 0.28792 0.28907 0.29836 0.30413 0.31087 0.31842 0.32135 0.32601 0.32742 0.33210 0.33461 0.34412 0.34550 0.35798 0.36207 0.36622 0.37454 0.38288 0.39875 0.40993 0.41636 0.43529 0.43973 0.44883 0.45540 0.46028 0.46790 0.47595 0.49246 0.50094 0.50420 0.51054 0.51499 0.52425 0.54288 0.55149 0.56099 0.56590 0.57007 0.57689 0.58192 0.59959 0.61044 0.61784 0.62500 0.63517 0.63888 0.66024 0.66784 0.69773 0.70834 0.72238 0.73126 0.73857 0.74385 0.76065 0.77330 0.78336 0.79625 0.80100 0.80299 0.82383 0.82527 0.83103 0.84868 0.86010 0.88776 0.89545 0.90200 0.92436 0.93297 0.94302 0.96448 0.97106 0.98961 1.01521 1.02983 1.06544 1.08890 1.10106 1.11837 1.12788 1.13579 1.15180 1.15592 1.20019 1.22731 1.24087 1.30278 1.32192 1.39896 1.40954 1.44483 1.59003 1.60208 1.65087 1.70227 1.72684 5.02601 5.03918 5.08624 7.31649 22.17092 22.38205 22.45797 22.50716 22.53156 22.54154 22.56252 22.59089 22.64230 22.64494 22.65576 22.67095 22.73110 22.73557 31.29481 41.36876 41.40813 41.44827 41.45359 41.48712 41.51073 41.52591 191.55098 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 S O O O O O O O N C C C C C C C C C C C C C C H H H H H H H 1.016100 -0.246244 -0.153056 -0.532902 -0.502295 -0.490727 -0.158162 -0.159737 0.012475 0.363668 0.312456 0.112608 0.325459 -0.281345 -0.124181 -0.178946 0.302329 -0.378251 -0.239907 -0.387051 -0.212808 -0.325816 -0.205303 0.305430 0.315102 0.304021 0.264018 0.278285 0.260833 0.403947 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O O O O N C C C C C C C C C C C C C C 1.016100 -0.246244 -0.153056 -0.128955 -0.502295 -0.490727 -0.158162 -0.159737 0.012475 0.363668 0.312456 0.112608 0.325459 -0.281345 -0.124181 -0.178946 0.302329 -0.072821 0.075195 -0.083030 0.051210 -0.047531 0.055530 0.00000 -1.38462120e+00 -2.59640537e-01 -4.47168060e-01 3.14472966e+02 1.27499567e+01 2.42595884e+02 1.01583984e+00 1.33044671e+00 1.08658030e+02 -6.4988 -3.4973 -0.0010 -0.0009 -0.0006 5.8563 20.2230 39.5032 46.3929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1987 39.4816 46.3882 80.9041 88.3113 126.3082 134.2819 149.2860 160.3369 162.0859 189.8771 210.7973 227.1616 251.5366 270.1307 297.1598 314.9544 323.7444 336.7966 358.8185 379.7523 395.5044 410.4390 422.9147 454.2636 469.9521 491.4720 509.5865 567.9252 573.6476 613.6841 621.8479 647.5502 663.2047 669.8951 684.7381 711.6636 718.0155 760.9965 776.4863 800.6804 830.2324 836.6231 840.5826 869.6105 906.8303 951.4093 958.6229 963.8792 972.8527 1009.7632 1020.2282 1059.7209 1072.9176 1104.5978 1141.9113 1171.5700 1184.5484 1190.6808 1193.3666 1214.9562 1243.3593 1291.2056 1301.0097 1379.4571 1391.9122 1399.0792 1419.5461 1436.4571 1443.6392 1448.6437 1535.7904 1548.3322 1556.8258 1587.4595 1589.6169 1609.6297 3146.2902 3159.6842 3161.3288 3172.5889 3178.1488 3184.7914 3225.3851 14.4424 9.8513 9.0247 12.1287 8.6072 10.5683 8.8720 7.1634 6.8427 9.1547 11.3225 5.0516 11.0936 6.9743 7.7916 8.0696 9.5755 7.5833 9.9021 7.7352 9.2863 6.6849 6.0762 12.2786 8.1218 5.6120 5.5288 5.8539 4.9153 7.4007 5.8149 1.3681 6.6714 7.6010 5.6493 6.5671 5.2526 4.2756 8.2041 7.9024 1.5356 4.0881 2.0412 13.0765 3.9013 6.8669 1.4201 9.3218 7.8961 1.3862 1.3810 1.3859 2.3875 2.5701 2.7660 3.7627 1.3636 1.5313 1.4219 1.3812 1.8300 6.3099 3.1030 3.3917 8.3178 13.5031 9.9244 2.9059 2.9091 3.0327 3.0048 9.1443 8.3582 7.4206 7.1076 7.7253 8.4090 1.0901 1.0881 1.0907 1.0928 1.0991 1.0999 1.0648 0.0035 0.0090 0.0114 0.0468 0.0395 0.0993 0.0943 0.0941 0.1036 0.1417 0.2405 0.1323 0.3373 0.2600 0.3350 0.4198 0.5596 0.4683 0.6618 0.5868 0.7890 0.6161 0.6031 1.2939 0.9875 0.7303 0.7868 0.8956 0.9341 1.4349 1.2903 0.3117 1.6482 1.9698 1.4937 1.8142 1.5674 1.2987 2.7993 2.8072 0.5800 1.6602 0.8418 5.4438 1.7382 3.3271 0.7574 5.0471 4.3222 0.7730 0.8296 0.8499 1.5797 1.7432 1.9884 2.8908 1.1028 1.2659 1.1877 1.1589 1.5916 5.7473 3.0481 3.3824 9.3256 15.4137 11.4456 3.4500 3.5367 3.7239 3.7153 12.7076 11.8056 10.5967 10.5530 11.5014 12.8365 6.3578 6.4004 6.4226 6.4808 6.5406 6.5730 6.5265 0.4145 8.0654 1.6277 1.6785 3.5406 1.9268 2.1385 4.7507 0.0955 0.4398 2.5110 0.3339 0.8942 5.2396 6.7491 1.9065 2.3066 3.6555 6.2601 8.3940 26.7803 3.4127 1.3201 49.6309 10.3360 2.2468 0.6525 1.4930 0.7492 62.1355 8.6555 253.6706 4.9447 13.5497 6.1072 10.5120 34.4414 38.9686 0.4837 5.5163 1.7607 35.8605 72.1085 75.1238 2.9182 2.4942 1.1871 57.3944 45.8335 1.9219 1.5515 1.7430 1.1819 0.5921 3.6599 15.8699 14.7037 17.0961 198.4931 52.5758 19.1693 118.4366 203.4477 348.2640 3.8513 156.1770 6.1000 9.1583 1.9874 14.1516 17.8670 20.9628 224.7757 13.8411 2.1969 2.3688 9.0240 11.0317 2.5641 4.4923 1.0296 3.8383 3.9496 213.3643 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.05 0.00 -0.09 -0.01 -0.03 0.16 -0.01 0.04 0.33 -0.07 -0.04 -0.07 0.05 0.01 -0.23 0.16 0.04 -0.03 -0.39 -0.20 -0.03 0.26 0.20 -0.48 -0.05 0.01 -0.17 0.00 -0.01 0.06 0.00 -0.01 0.10 -0.01 0.00 0.07 -0.01 0.00 0.12 0.01 -0.01 -0.01 0.00 -0.01 0.12 0.00 0.00 0.17 -0.02 0.00 -0.01 0.00 -0.01 0.07 0.01 -0.01 -0.05 -0.01 0.00 0.14 0.01 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.10 0.00 -0.01 0.11 0.02 -0.01 -0.12 -0.01 0.00 0.18 0.01 -0.01 -0.03 -0.02 0.00 -0.04 -0.01 0.00 0.11 -0.06 -0.06 0.02 -0.04 0.02 0.08 0.01 0.00 -0.07 -0.03 0.03 0.25 0.09 -0.12 0.18 -0.03 0.00 0.14 -0.17 0.13 0.12 -0.03 -0.23 0.25 0.11 0.19 0.05 0.03 -0.01 0.11 0.00 0.00 -0.09 0.00 0.00 -0.09 0.01 -0.01 -0.01 0.01 0.00 -0.09 0.01 0.00 -0.11 0.01 0.00 -0.07 0.00 0.01 0.05 0.02 -0.01 0.01 0.01 0.00 -0.19 0.02 0.00 -0.22 0.00 -0.01 -0.17 0.02 0.00 -0.27 0.01 -0.01 -0.06 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