Gaussian 09 GINC-KIMIK2031 CBGUSER 000298009 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.0567999999998 0 1 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14416.inp" -scrdir="/scratch/" chk=000298009.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298009 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 79 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 16 10 13 11 28 12 29 14 30 10 15 16 15 20 19 20 21 11 22 12 23 13 24 14 25 26 27 17 18 18 19 21 31 32 1.8382 1.424 1.465 1.4294 0.9846 1.4102 0.9939 1.4293 0.9849 1.4902 1.4142 1.4073 1.3714 1.3574 1.3479 1.3796 1.1566 1.5511 1.122 1.5542 1.1108 1.5476 1.1199 1.5329 1.1117 1.1087 1.1069 1.4439 1.3905 1.4405 1.4099 1.4144 1.0991 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 12 14 10 10 15 15 19 2 2 2 6 6 11 3 3 3 10 10 12 4 4 4 11 11 13 2 2 2 12 12 14 5 5 5 13 13 26 6 6 7 1 1 6 15 15 18 16 16 17 8 8 17 7 7 8 2 3 4 5 6 6 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 30 15 16 16 20 20 6 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 18 18 18 19 19 17 21 21 17 31 31 8 32 32 111.4622 110.2729 111.3547 109.7931 126.1517 126.8096 106.5064 114.6862 118.7248 107.197 108.1582 105.6864 112.6881 110.7093 112.003 102.986 111.2948 109.6329 105.6333 114.7827 112.1317 111.6339 112.1465 103.6364 105.3841 112.1043 112.1288 106.8584 104.8288 106.3596 113.9658 112.0952 112.0187 111.5327 103.1769 109.6399 111.2741 110.7924 110.1804 128.7174 108.5037 122.7666 118.4845 130.1536 111.3467 106.8441 117.2646 135.8913 106.7763 127.0412 126.1824 120.1841 117.8734 121.9425 126.3725 117.3753 116.2522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 9 9 21 21 18 18 31 31 -1 -2 179.6594 estimate D2E/DX2|estimate D2E/DX2 179.9979 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 13 13 13 10 10 10 28 28 28 29 29 29 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 15 15 20 20 19 19 2 2 2 6 6 6 22 22 22 3 3 3 10 10 10 23 23 23 4 4 4 11 11 11 24 24 24 2 2 2 12 12 12 25 25 25 6 6 7 7 1 1 6 6 15 15 19 19 15 15 18 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 20 20 19 19 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 6 11 22 12 14 25 10 12 23 11 13 24 13 26 27 2 11 22 2 11 22 7 17 7 17 1 18 1 18 6 17 8 32 17 31 7 32 3 12 23 3 12 23 3 12 23 4 13 24 4 13 24 4 13 24 2 14 25 2 14 25 2 14 25 5 26 27 5 26 27 5 26 27 18 19 18 19 17 21 17 21 16 21 16 21 8 31 8 31 108.6907 -13.0742 -133.1834 16.8294 138.1135 -103.0765 -178.7653 68.4851 -56.1499 -59.8608 58.1441 179.2907 64.409 -176.0545 -58.6839 -69.6386 49.2414 175.5533 100.8452 -140.2748 -13.9629 -7.7786 173.4894 -179.8433 1.4247 7.7329 -173.5425 179.7295 -1.5459 -178.9588 -0.3887 0.1303 -179.8906 -0.1778 179.803 0.1539 -179.8255 -112.9143 3.9288 127.9907 128.7677 -114.3893 9.6726 3.153 119.996 -115.942 -121.1052 116.9067 -5.3309 127.8243 5.8362 -116.4014 2.1124 -119.8757 117.8867 -135.0415 109.6586 -18.8956 -13.3854 -128.6853 102.7606 108.8364 -6.4634 -135.0176 -79.2316 166.1474 43.2019 37.255 -77.366 159.6885 165.848 51.227 -71.7185 -0.8241 179.1912 -179.6476 0.3678 179.5674 -0.3268 1.0342 -178.86 -0.1138 179.7816 179.8666 -0.238 -0.0641 179.9559 179.9571 -0.0229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9781 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 8.89D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00188 0.00283 0.00476 0.00827 0.01034 0.01202 0.01586 0.01686 0.01744 0.01908 0.01970 0.02072 0.02127 0.02146 0.02348 0.03192 0.03226 0.03483 0.04082 0.04570 0.04919 0.05180 0.05311 0.05492 0.06028 0.06272 0.06544 0.07168 0.07294 0.07393 0.08183 0.08851 0.08988 0.11821 0.12619 0.13802 0.14397 0.15443 0.15836 0.16016 0.16658 0.17116 0.19674 0.19966 0.20689 0.22090 0.22620 0.23429 0.23672 0.24457 0.24862 0.25000 0.25347 0.25510 0.26152 0.27362 0.27577 0.30315 0.31355 0.31430 0.31570 0.32279 0.32518 0.32647 0.32950 0.33148 0.33275 0.33610 0.33810 0.35426 0.36534 0.37796 0.39949 0.41407 0.41622 0.42516 0.43143 0.44089 0.44943 0.45737 0.47517 0.49376 0.50230 0.50705 0.51095 0.53832 0.55440 0.95655 1.23201 RFO step: Lambda=-2.09044753D-07. 1 2 3 0.00212784 0.00000220 0.00000000 0.00000508 0.00000496 0.00000496 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 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.60657 2.74672 2.85520 2.79265 1.87201 2.72920 1.93749 2.76521 1.88139 2.81559 2.64955 2.66852 2.55992 2.58456 2.58195 2.58296 2.26101 2.92819 2.08427 2.95952 2.08861 2.94183 2.08473 2.90484 2.08768 2.08692 2.09620 2.71160 2.65095 2.73822 2.67087 2.68512 2.06864 2.06504 1.93919 1.91050 1.88284 1.91652 2.23021 2.17720 1.86315 2.00846 2.05442 1.92958 1.86972 1.89974 2.03574 1.83668 1.88888 1.78797 1.96730 1.93407 1.84976 1.99079 1.92952 1.96306 1.98700 1.85303 1.81653 1.91949 1.92581 1.85967 1.89166 1.85498 2.00737 1.92320 1.91960 1.99006 1.83601 1.94007 1.90492 1.89282 1.89748 2.22696 1.90290 2.15330 2.14616 2.19823 1.93871 1.87079 2.03589 2.37650 1.84911 2.21656 2.21751 2.10704 2.04062 2.13552 2.20720 2.03456 2.04142 3.11878 3.14080 2.10465 -0.13062 -2.16929 -0.12600 2.04355 -2.17697 2.96377 0.98355 -1.18932 -0.99573 1.06516 -3.09584 0.77444 2.86088 -1.37161 -1.08099 1.06022 -3.12945 1.86751 -2.27446 -0.18095 -0.16342 2.98660 -3.13959 0.01042 0.15704 -2.99736 3.13958 -0.01482 -3.14141 -0.00935 0.00167 3.13965 -0.00778 3.13548 0.00687 -3.13110 -1.73180 0.33350 2.46039 2.37938 -1.83851 0.28838 0.31402 2.37931 -1.77698 -2.58072 1.54351 -0.51940 1.76029 -0.39867 -2.46158 -0.40536 -2.56432 1.65596 -1.82067 2.36611 0.18461 0.32267 -1.77374 2.32795 2.38123 0.28482 -1.89668 -1.41331 2.82279 0.75826 0.66538 -1.38170 2.83695 2.84876 0.80167 -1.26286 -0.00265 -3.14130 -3.13625 0.00829 3.14138 0.00157 0.01305 -3.12676 -0.00622 3.13358 3.13157 -0.01181 0.00084 3.14067 -3.13669 0.00314 0.00000 -0.00003 0.00006 -0.00014 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00007 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00003 0.00002 0.00009 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00006 0.00001 0.00012 0.00001 0.00006 -0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00000 0.00008 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00008 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00005 -0.00065 -0.00008 0.00020 0.00009 0.00006 -0.00007 0.00001 -0.00004 -0.00002 -0.00009 0.00014 0.00006 -0.00016 0.00001 0.00001 -0.00002 0.00023 0.00004 -0.00016 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 0.00013 -0.00001 -0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00018 -0.00013 -0.00013 0.00014 -0.00007 0.00003 0.00001 0.00005 0.00021 -0.00002 -0.00018 0.00002 -0.00006 0.00000 -0.00001 0.00009 0.00029 -0.00009 0.00002 -0.00029 0.00016 -0.00011 -0.00012 0.00013 -0.00016 0.00010 0.00007 -0.00028 0.00029 -0.00002 -0.00014 0.00010 -0.00021 -0.00009 0.00004 0.00013 -0.00001 0.00015 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00003 0.00000 -0.00004 -0.00001 -0.00002 0.00004 -0.00003 -0.00009 0.00012 -0.00017 0.00007 -0.00063 -0.00080 -0.00070 0.00106 0.00092 0.00104 -0.00171 -0.00164 -0.00155 0.00099 0.00120 0.00117 0.00235 0.00234 0.00249 -0.00171 -0.00153 -0.00157 -0.00093 -0.00076 -0.00079 0.00085 0.00079 0.00020 0.00014 -0.00092 -0.00080 -0.00026 -0.00015 0.00002 0.00009 -0.00010 0.00009 0.00001 0.00001 0.00005 -0.00014 0.00011 0.00017 -0.00024 -0.00017 -0.00012 -0.00053 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-0.00054 0.00024 0.00021 -0.00058 0.00052 -0.00047 -0.00028 -0.00062 -0.00084 -0.00065 -0.00099 -0.00082 -0.00064 -0.00097 0.00053 0.00031 0.00049 0.00033 0.00011 0.00029 0.00058 0.00036 0.00054 -0.00020 -0.00001 -0.00001 0.00006 0.00025 0.00025 -0.00004 0.00015 0.00015 -0.00042 -0.00026 -0.00061 -0.00056 -0.00039 -0.00074 -0.00047 -0.00031 -0.00066 -0.00010 0.00001 -0.00017 -0.00007 0.00026 0.00043 -0.00019 -0.00002 0.00017 0.00000 0.00003 -0.00014 0.00005 0.00009 0.00020 0.00024 3.60649 2.74677 2.85524 2.79196 1.87200 2.72920 1.93749 2.76532 1.88134 2.81544 2.64948 2.66864 2.55989 2.58470 2.58200 2.58282 2.26101 2.92828 2.08433 2.95983 2.08868 2.94176 2.08481 2.90491 2.08766 2.08687 2.09619 2.71168 2.65090 2.73818 2.67081 2.68513 2.06864 2.06505 1.93931 1.91076 1.88317 1.91651 2.23035 2.17728 1.86317 2.00846 2.05448 1.92970 1.86971 1.89950 2.03604 1.83659 1.88876 1.78812 1.96743 1.93415 1.84969 1.99072 1.92933 1.96319 1.98707 1.85296 1.81661 1.91943 1.92564 1.85960 1.89149 1.85516 2.00751 1.92325 1.91949 1.99005 1.83570 1.94007 1.90525 1.89259 1.89773 2.22695 1.90292 2.15328 2.14621 2.19827 1.93863 1.87073 2.03589 2.37656 1.84922 2.21655 2.21741 2.10703 2.04061 2.13555 2.20717 2.03447 2.04154 3.11893 3.14083 2.10540 -0.13033 -2.16872 -0.12624 2.04333 -2.17731 2.96189 0.98161 -1.19115 -0.99323 1.06790 -3.09331 0.77696 2.86360 -1.36877 -1.08423 1.05730 -3.13242 1.86610 -2.27555 -0.18208 -0.16178 2.98815 -3.13953 0.01041 0.15521 -2.99875 3.13927 -0.01468 3.14148 -0.00956 0.00222 3.13911 -0.00754 3.13569 0.00629 -3.13058 -1.73227 0.33322 2.45977 2.37855 -1.83916 0.28740 0.31319 2.37868 -1.77796 -2.58018 1.54383 -0.51890 1.76061 -0.39856 -2.46129 -0.40478 -2.56396 1.65650 -1.82087 2.36610 0.18460 0.32273 -1.77349 2.32820 2.38118 0.28496 -1.89653 -1.41374 2.82254 0.75765 0.66483 -1.38209 2.83621 2.84828 0.80137 -1.26352 -0.00275 -3.14129 -3.13643 0.00822 -3.14155 0.00200 0.01286 -3.12678 -0.00605 3.13359 3.13160 -0.01194 0.00089 3.14076 -3.13649 0.00338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000025 0.009047 0.002128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.349879e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 16 10 13 11 28 12 29 14 30 10 15 16 15 20 19 20 21 11 22 12 23 13 24 14 25 26 27 17 18 18 19 21 31 32 1.9085 1.4535 1.5109 1.4778 0.9906 1.4442 1.0253 1.4633 0.9956 1.4899 1.4021 1.4121 1.3547 1.3677 1.3663 1.3668 1.1965 1.5495 1.103 1.5661 1.1052 1.5568 1.1032 1.5372 1.1048 1.1044 1.1093 1.4349 1.4028 1.449 1.4134 1.4209 1.0947 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 12 14 10 10 15 15 19 2 2 2 6 6 11 3 3 3 10 10 12 4 4 4 11 11 13 2 2 2 12 12 14 5 5 5 13 13 26 6 6 7 1 1 6 15 15 18 16 16 17 8 8 17 7 7 8 2 3 4 5 6 6 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 28 29 30 15 16 16 20 20 6 11 22 11 22 22 10 12 23 12 23 23 11 13 24 13 24 24 12 14 25 14 25 25 13 26 27 26 27 27 7 17 17 6 18 18 18 19 19 17 21 21 17 31 31 8 32 32 111.1071 109.4633 107.8786 109.8085 127.7815 124.7444 106.7505 115.0764 117.7097 110.5567 107.1269 108.8473 116.6394 105.2338 108.2246 102.4429 112.7181 110.8143 105.9836 114.0637 110.5535 112.4751 113.8467 106.1705 104.0794 109.9785 110.3406 106.5515 108.3842 106.2826 115.0137 110.1914 109.9851 114.0222 105.1954 111.1579 109.1437 108.4509 108.7179 127.5953 109.0281 123.3748 122.9662 125.9493 111.08 107.1884 116.6479 136.1634 105.9465 126.9994 127.0541 120.7245 116.919 122.3564 126.4634 116.5717 116.9646 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 9 21 18 31 -1 178.693 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 13 13 13 10 10 10 28 28 28 29 29 29 30 30 30 15 15 15 16 16 16 10 10 16 16 10 10 15 15 20 20 15 15 20 20 19 19 2 2 2 6 6 6 22 22 22 3 3 3 10 10 10 23 23 23 4 4 4 11 11 11 24 24 24 2 2 2 12 12 12 25 25 25 6 6 7 7 1 1 6 6 15 15 19 19 15 15 18 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 20 20 19 19 20 20 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 6 11 22 12 14 25 10 12 23 11 13 24 13 26 27 2 11 22 2 11 22 7 17 7 17 1 18 1 18 6 17 8 32 17 31 7 32 3 12 23 3 12 23 3 12 23 4 13 24 4 13 24 4 13 24 2 14 25 2 14 25 2 14 25 5 26 27 5 26 27 5 26 27 18 19 18 19 17 21 17 21 16 21 16 21 8 31 8 120.5877 -7.4841 -124.291 -7.2192 117.0865 -124.7309 169.8116 56.3531 -68.1427 -57.0509 61.0291 -177.3785 44.3721 163.9164 -78.5873 -61.9362 60.7463 -179.3044 107.0006 -130.317 -10.3677 -9.363 171.1194 -179.8853 0.5972 8.9975 -171.736 179.8845 -0.849 180.0104 -0.5358 0.0956 179.8886 -0.4457 179.6499 0.3933 -179.3989 -99.2246 19.1082 140.97 136.3286 -105.3386 16.5231 17.9918 136.3246 -101.8136 -147.8642 88.4367 -29.7592 100.8569 -22.8421 -141.0381 -23.2254 -146.9245 94.8795 -104.3167 135.5679 10.5774 18.4875 -101.628 133.3815 136.4342 16.3187 -108.6718 -80.9769 161.734 43.4449 38.1236 -79.1655 162.5454 163.2217 45.9326 -72.3565 -0.1518 -179.9831 -179.694 0.4747 -180.0122 0.0899 0.7479 -179.1499 -0.3566 179.5412 179.4256 -0.6766 0.0482 179.9473 -179.719 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.0567999999998 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.958535 0.000000 4.681110 3.256206 0.000000 6.689860 3.540331 3.467101 0.000000 6.408582 2.997780 3.845574 3.936339 0.000000 2.797687 2.345963 3.495283 4.186560 5.171448 0.000000 5.274953 3.420819 4.529260 3.084357 5.701927 2.511305 0.000000 6.423521 5.543210 6.800888 5.336196 8.036824 4.147811 2.442709 0.000000 4.179796 6.750082 7.955796 8.776949 9.707814 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3.281310 5.529640 3.816711 5.229077 3.317571 1.092770 6.357212 6.248304 4.875657 5.543849 4.439580 6.662772 6.953671 6.979169 2.699542 7.349877 4.195978 0.000000 0.3333335 0.2073384 0.1392578 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10878 NPrTT= 56070 LenC2= 9742 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 9.07D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -995.570617694303 -994.836003201020 0.734614493283 -995.425485919825 -0.589482718805 -995.813609576213 -0.388123656388 -995.843742979204 -0.030133402991 -995.853712304471 -0.009969325267 -995.857098836528 -0.003386532057 -995.857628397667 -0.000529561139 -995.857981475841 -0.000353078174 -995.858031330326 -0.000049854485 -995.858042317105 -0.000010986780 -995.858043567984 -0.000001250879 -995.858043656946 -0.000000088962 -995.858043680234 -0.000000023288 -995.858043681172 -0.000000000938 -995.858043681252 -0.000000000080 -995.858043681283 -0.000000000031 -995.858043681 17 9.832564213185e+02 -5.667309368288e+03 2.015214215205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 939524096 MDV= 567745129 LenX= 567745129 LenY= 567690399 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.68765919e-01 1.64511977e-01 -4.52807950e-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 31 32 35 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005457490 0.033592687 0.003582615 0.004786266 0.013019240 0.014713856 0.007272304 0.022925416 -0.014055575 0.006545291 -0.033859140 -0.012612059 0.015389143 0.016414578 -0.009893426 -0.008763221 -0.011402503 -0.005384166 0.005753240 0.014174070 0.000175872 0.010298910 -0.014899437 -0.002907844 -0.083748993 0.026084382 0.016042515 -0.010548879 -0.000001827 -0.002286198 -0.001974777 0.007100381 0.004706200 -0.000286972 -0.001700730 0.001743013 0.006647631 -0.005203309 0.012945285 0.004225765 -0.016748591 0.006709132 -0.001985567 -0.005921240 -0.002253600 0.013720538 -0.017395762 -0.005153837 0.011150026 0.005607682 -0.001129889 -0.006973374 -0.002963984 0.001558692 -0.006110462 0.006345256 0.001533060 -0.008639746 -0.007483780 0.001172386 0.077652260 -0.022277516 -0.014604758 -0.007716856 -0.014124929 -0.007589917 0.000328471 -0.002659110 0.007187796 -0.012654535 0.004264411 0.005582987 0.006422476 -0.001200055 -0.003287873 -0.006553138 -0.000581321 0.001951080 -0.004026532 -0.005393083 0.001988569 0.003160651 -0.000547845 -0.002878653 -0.004418428 0.004509815 0.002445214 -0.002494660 0.004730626 -0.000648904 0.002492082 -0.000534773 -0.000439635 -0.003491424 0.006130393 0.001088062 0.083748993 0.015296884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -995.881805250948 -995.881822471841 -0.000017220893 -995.881822441288 0.000000030553 -995.881822655491 -0.000000214203 -995.881822677525 -0.000000022033 -995.881822691611 -0.000000014087 -995.881822692540 -0.000000000929 -995.881822692623 -0.000000000083 -995.881822692646 -0.000000000023 -995.881822693 9 9.826280814048e+02 -5.652857943053e+03 2.008212697246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185303. IVT= 184277 IEndB= 184277 NGot= 939524096 MDV= 567745129 LenX= 567745129 LenY= 567690399 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= 27261 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 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 -18.807219 -18.801492 -18.759761 -18.747721 -14.118540 -14.067206 -14.043834 -14.040046 -10.047468 -10.034624 -10.033115 -10.006686 -9.995605 -9.992523 -9.989515 -9.978090 -9.975040 -9.974561 -9.972649 -9.954647 -1.003914 -0.978843 -0.963553 -0.941920 -0.927464 -0.924693 -0.865236 -0.858482 -0.818253 -0.806524 -0.733881 -0.725205 -0.720914 -0.661439 -0.645168 -0.633149 -0.609327 -0.583522 -0.561853 -0.541347 -0.521936 -0.509473 -0.501420 -0.491073 -0.473170 -0.462314 -0.457636 -0.449307 -0.446377 -0.432298 -0.423528 -0.414067 -0.404517 -0.398430 -0.387893 -0.368417 -0.364074 -0.356646 -0.347978 -0.330436 -0.328328 -0.323681 -0.320555 -0.316625 -0.312390 -0.309771 -0.292965 -0.281218 -0.274183 -0.264747 -0.253123 -0.244885 -0.241037 -0.225923 -0.216105 -0.126980 -0.091920 -0.090831 -0.084615 -0.045465 -0.006289 0.012235 0.021692 0.027590 0.034831 0.041294 0.044995 0.059053 0.065346 0.075826 0.076817 0.079571 0.096066 0.097176 0.106391 0.109168 0.116047 0.119816 0.128738 0.139164 0.144573 0.154116 0.156976 0.170048 0.178715 0.186303 0.196306 0.204565 0.208169 0.212803 0.216630 0.218343 0.228139 0.238145 0.239249 0.260341 0.263113 0.267651 0.272310 0.275524 0.288892 0.296969 0.303764 0.313456 0.318797 0.323597 0.327771 0.331963 0.337125 0.338973 0.348896 0.356743 0.360264 0.365253 0.373481 0.379449 0.382306 0.391168 0.397212 0.400803 0.409773 0.417630 0.428120 0.438038 0.439027 0.445823 0.453025 0.470708 0.483043 0.497135 0.510595 0.514553 0.532662 0.551038 0.568269 0.590684 0.592599 0.600774 0.607790 0.625158 0.629082 0.643906 0.663073 0.679308 0.696969 0.713373 0.730023 0.749851 0.760339 0.779269 0.791925 0.808499 0.820380 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-0.93505 0.50852 0.14155 0.20242 -0.09794 -0.26351 -0.25903 -0.02885 -0.58340 0.00964 -0.22550 0.44695 0.19038 0.71711 0.39593 0.68622 0.78183 0.24630 0.59034 0.75205 -0.26410 0.06061 0.24229 0.47710 0.36463 0.90550 0.27462 -1.31570 0.23389 -0.62461 0.46126 -0.91182 0.00194 0.48596 0.41190 1.02119 0.56718 -0.40366 0.29910 -0.31655 -0.65209 0.11760 -0.72422 0.44478 -0.02187 0.15696 -0.66407 -0.04677 0.42515 -0.18748 0.03658 -0.14602 -0.05113 0.30169 -0.11236 -0.66839 -1.84686 -1.69108 1.87251 0.87156 -1.39253 1.59111 0.10342 0.48651 -0.22464 0.25152 -0.71418 -1.43039 -0.33757 0.04079 -0.05888 -0.15546 -0.20303 0.37009 -0.16339 0.00282 -0.02291 -0.00916 -0.01698 -0.00951 -0.01537 0.02018 0.00431 -0.01095 -0.05155 0.04212 -0.05128 -0.07299 -0.05631 -0.03570 -0.00780 0.00114 -0.00508 -0.01206 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21809 0.80082 1.39323 0.89063 1.36768 0.48589 0.13247 0.51439 0.01901 0.01041 0.00979 1.13242 0.85930 0.94849 0.91844 1.09588 1.21370 1.09136 0.29930 0.35890 0.32862 1.13235 0.85946 0.94365 0.92271 1.12785 1.08881 1.22107 0.34777 0.39444 0.42581 1.13231 0.85944 0.93991 0.91575 1.13208 1.03601 1.28273 0.29934 0.33069 0.51347 1.13234 0.85952 0.94438 0.90412 1.13919 1.09476 1.20835 0.41025 0.32587 0.43734 1.15923 0.83092 0.82904 0.71529 0.97797 0.96147 1.13553 0.08678 0.04422 0.40280 1.15962 0.83043 0.86846 0.77391 1.13956 0.93262 0.89574 0.33110 -0.07653 0.33159 1.15982 0.83027 0.89816 0.73499 0.96699 1.11404 0.82837 -0.03778 0.20536 0.28609 1.16047 0.82958 0.95449 0.78597 1.03237 0.82301 0.83709 0.16392 0.20005 0.22771 1.17447 0.81396 0.75288 0.57032 0.75992 0.96859 0.80074 0.01866 0.15498 0.05050 1.17449 0.81401 0.74614 0.59100 0.84567 0.77070 0.92197 0.06572 0.03016 0.21942 1.17443 0.81406 0.74110 0.55485 0.92573 0.76048 0.86921 0.20026 0.06273 0.07410 1.17453 0.81391 0.75225 0.56451 0.76227 0.86801 0.89949 0.02401 0.16807 0.08968 1.17440 0.81423 0.74376 0.61050 0.89949 0.82082 0.87040 0.14007 0.12846 0.13096 1.17426 0.81398 0.76698 0.23018 0.91654 0.84143 0.83302 0.06242 -0.02045 0.18105 1.17445 0.81397 0.73885 0.74675 0.86927 0.80009 0.84833 0.18958 -0.09401 0.25307 1.17427 0.81385 0.75325 0.44545 0.90134 0.92036 0.81631 -0.04910 -0.12345 0.22893 1.17415 0.81404 0.73869 0.40837 0.88326 0.89512 0.89644 -0.14407 -0.27265 0.20522 1.17442 0.81401 0.76785 0.54713 0.97146 0.87498 0.72936 0.16209 0.13279 0.18877 1.17445 0.81417 0.78335 0.46907 0.87795 0.92350 0.75463 0.14593 0.17425 0.19201 1.17452 0.81362 0.78096 0.29387 0.93161 0.81608 0.80166 0.15396 0.24499 0.20502 0.50813 0.24866 0.51145 0.20735 0.51323 0.21447 0.51236 0.23017 0.51302 0.26993 0.51104 0.27097 0.48086 0.15361 0.45322 0.15547 0.47568 0.15883 0.51136 0.20846 0.51265 0.21869 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H 0.157584 -0.246414 -0.463909 -0.441723 -0.456115 -0.143251 -0.186512 0.013685 -0.014659 -0.065018 -0.179277 -0.176972 -0.116721 -0.333078 0.200586 -0.340366 0.118785 0.401442 -0.362851 -0.309301 -0.216306 0.243211 0.281198 0.272297 0.257463 0.217057 0.217990 0.365530 0.391313 0.365494 0.280175 0.268663 0.00000 6.26752120e-01 8.65262871e-02 -4.46441890e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5930 0.2199 -1.1347 1.9682 -162.6352 -135.6927 -128.5201 3.8046 0.4415 -6.3313 -20.3525 6.5899 13.7626 3.8046 0.4415 -6.3313 82.0001 -12.8271 -31.0749 11.6756 -85.0930 -33.6852 23.8830 -16.0696 2.1137 -18.8708 -6830.2951 -2629.2547 -527.8091 150.8990 30.3165 -126.0145 -86.1242 8.1923 -123.0731 -1597.8931 -949.5998 -561.1917 -172.6519 23.2059 22.8781 0 -995.8818227 9.204E-9 3.851E-5 -15.131597,4.8994618,10.2321353,2.8286538,0.3282626,-4.7071966 C01 [X(C12H11Br1N4O4)] 0.6267521 0.0865263 -0.4464419 @ -0.000004521 -0.000004214 -0.000006559 -0.000032946 0.000074172 -0.000058243 -0.000093685 -0.000122833 0.000023768 0.000023911 0.000064294 0.000020880 0.000015218 -0.000007007 -0.000023863 0.000026268 -0.000031150 0.000030033 -0.000013341 0.000027255 -0.000010559 0.000038814 0.000000618 -0.000003334 0.000000187 0.000005276 -0.000008737 -0.000012596 -0.000081457 -0.000016079 0.000084297 0.000173723 -0.000020615 -0.000020843 -0.000077656 0.000001986 0.000065501 -0.000050102 0.000007106 -0.000009463 -0.000032866 0.000050747 -0.000013335 0.000049776 0.000012407 -0.000069626 0.000050035 -0.000010549 -0.000034173 -0.000020517 -0.000019182 0.000050557 0.000008017 0.000006759 0.000003072 0.000023742 -0.000013176 -0.000043579 -0.000047417 0.000055758 0.000001077 -0.000013745 -0.000026940 -0.000000379 0.000015857 0.000004543 -0.000006049 -0.000006561 -0.000015907 0.000030805 0.000008688 0.000016884 0.000018228 0.000009493 0.000023679 0.000015236 0.000036353 -0.000006370 -0.000035028 0.000012808 -0.000002718 0.000012037 -0.000003399 -0.000008501 -0.000012167 -0.000066813 -0.000003477 0.000008434 0.000007417 0.000005972 0.000000480 -0.000000141 0.000003450 0.000007605 -0.000001646 -0.000009165 344.0567999999998 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298009 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H11BrN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.0567999999998 0 1 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15732.inp" -scrdir="/scratch/" chk=000298009-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 000298009 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 79 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000067 0.112664 0.030310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.662619e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.1353589777 233 543 233 75 75 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.0567999999998 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.217005 0.000000 4.646692 3.150589 0.000000 6.526914 3.376236 3.735032 0.000000 6.322455 3.170165 2.883080 4.295991 0.000000 2.927366 2.419391 3.614931 3.825854 5.153720 0.000000 5.358783 3.379130 4.843049 2.676957 5.897103 2.473541 0.000000 6.513084 5.534043 7.142441 4.914905 8.297008 4.145431 2.441485 0.000000 4.153800 6.908287 8.070977 8.417892 9.783907 4.878801 6.100325 5.544624 0.000000 3.328481 1.453501 2.360459 3.350426 3.692435 1.489944 3.148427 5.293556 6.206832 0.000000 4.514505 2.416658 1.477808 2.503558 3.346748 2.586760 3.381342 5.715964 7.336293 1.549533 0.000000 5.791353 2.458951 2.534610 1.444229 2.932621 3.481015 3.321334 5.750953 8.342032 2.488014 1.566109 0.000000 5.615657 1.510908 3.217742 2.515395 2.517037 3.505501 3.591605 5.918004 8.220364 2.444831 2.462184 1.556750 0.000000 6.347766 2.471993 3.580481 3.755096 1.463285 4.762171 5.127690 7.430995 9.375534 3.480508 3.434708 2.609612 1.537177 0.000000 4.100660 3.136364 4.610900 3.584901 5.973200 1.402082 1.354651 2.757112 4.882025 2.597201 3.303087 3.774744 3.887441 5.344271 0.000000 1.908512 3.462751 4.511192 5.227893 6.176813 1.412117 3.581780 4.610158 3.646597 2.571419 3.779093 4.844760 4.762547 5.875516 2.258572 0.000000 4.143383 4.320535 5.813437 4.959660 7.292533 2.310127 2.456154 2.416120 3.668282 3.758576 4.612926 5.206662 5.242548 6.657177 1.434916 2.276937 0.000000 2.958693 4.477154 5.756363 5.818618 7.394018 2.320986 3.623710 3.835149 2.617209 3.746166 4.837252 5.742573 5.684147 6.933945 2.321088 1.402824 1.449001 0.000000 5.520950 5.393332 6.981595 5.470426 8.348307 3.616876 2.817142 1.366310 4.178322 4.986528 5.669133 6.026878 6.106516 7.583272 2.424001 3.682796 1.413364 2.655499 0.000000 6.384693 4.643709 6.174457 3.589577 7.164739 3.647396 1.367688 1.366843 6.300272 4.497134 4.704593 4.520659 4.774933 6.294485 2.296983 4.505470 2.724004 4.139190 2.339196 0.000000 3.403177 5.773031 6.980321 7.229411 8.669522 3.696462 4.954848 4.670610 1.196473 5.057805 6.178242 7.150562 7.051428 8.242154 3.704413 2.527059 2.569013 1.420906 3.328318 5.269288 0.000000 2.648821 2.089245 2.280600 4.354002 3.777985 2.073651 4.175256 6.172142 6.160665 1.102950 2.164843 3.324871 3.205472 3.871484 3.417867 2.594115 4.344808 3.960338 5.684402 5.496879 5.098610 0.000000 4.728941 3.319963 2.136883 2.568052 4.377722 2.708254 3.210752 5.354576 7.136880 2.240371 1.105245 2.211258 3.378180 4.471822 3.172378 3.821841 4.376781 4.693945 5.331113 4.407256 5.999679 2.836998 0.000000 6.578354 3.310368 2.607349 2.047013 2.594526 4.492915 4.358837 6.760805 9.358823 3.363232 2.202348 1.103191 2.198734 2.637004 4.853993 5.813628 6.281379 6.778017 7.090442 5.492050 8.174022 4.006439 2.786101 0.000000 6.241357 2.106968 4.260195 2.547055 3.438566 3.888736 3.364051 5.492562 8.371992 3.177481 3.305187 2.197993 1.104754 2.178119 3.911114 5.151784 5.201741 5.853236 5.852674 4.330314 7.211633 4.057401 4.046214 2.867282 0.000000 7.417044 3.410259 4.363664 3.899865 2.051326 5.636856 5.602880 7.863225 10.299595 4.423223 4.163645 3.011070 2.167006 1.104354 6.040683 6.830303 7.387064 7.811100 8.183210 6.648282 9.150271 4.914200 5.105971 2.789179 2.417437 0.000000 6.258018 2.562104 4.264007 4.617757 2.131523 4.975659 5.548158 7.706905 9.266299 3.792172 4.147682 3.523379 2.161640 1.109260 5.613143 5.919815 6.802325 6.963771 7.755534 6.682122 8.185784 4.040861 5.218034 3.709975 2.580088 1.798969 0.000000 5.594206 3.913726 0.990627 3.802773 2.978448 4.456992 5.357922 7.684678 8.945476 3.245170 2.034907 2.699121 3.640823 3.852938 5.311582 5.418775 6.561471 6.609726 7.646336 6.634672 7.850227 3.269279 2.462515 2.384821 4.647012 4.437056 4.688688 0.000000 6.055727 3.177136 4.081242 1.025278 4.848967 3.193712 1.660437 3.914915 7.557204 3.097097 2.658760 2.011508 2.708852 4.163260 2.685062 4.560070 4.012960 4.981778 4.459697 2.606214 6.378174 4.179045 2.614980 2.899933 2.571794 4.448665 4.851525 4.353962 0.000000 5.441076 2.828844 2.126746 4.331452 0.995589 4.536736 5.640760 8.018904 9.051657 3.048230 2.812509 2.889398 2.618423 2.029722 5.519304 5.447561 6.776583 6.732788 7.929695 6.971510 7.962131 2.935817 3.853246 2.758045 3.678783 2.881007 2.531530 2.444669 4.767021 0.000000 6.004090 6.365321 7.952246 6.559118 9.375591 4.510721 3.910720 2.102235 3.806234 5.939673 6.687261 7.110364 7.156795 8.612032 3.443271 4.302554 2.202718 3.045433 1.094677 3.319126 3.239552 6.544093 6.320193 8.175249 6.893307 9.232100 8.726483 8.640870 5.549359 8.924902 0.000000 7.380479 5.197418 6.644957 3.526484 7.412795 4.552642 2.098049 2.101656 7.372784 5.189896 5.171352 4.694622 5.022019 6.486788 3.281310 5.529640 3.816711 5.229076 3.317571 1.092769 6.357212 6.248304 4.875656 5.543848 4.439580 6.662771 6.953671 6.979169 2.699542 7.349876 4.195978 0.000000 C12H11BrN4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.0567999999998 AuxInfo=1/0/N:21,19,14,20,18,17,13,12,11,16,15,10,1,9,8,7,6,5,4,3,2/CRV:1.2,2.3,4.3,5.3,6.3,10.3,11.3,14.1,15.2,16.2/rA:32BrOOOONN2N2N1CCCCCC3C3C3C3C3C3C2HHHHHHHHHHH/rB:;;;;;;;;s2s6;s3s10;s4s11;s2s12;s5s13;s6s7;s1s6;s15;s16s17;s8s17;s7s8;s9s18;s10;s11;s12;s13;s14;s14;s3;s4;s5;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3333336 0.2073384 0.1392578 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= 10878 NPrTT= 56070 LenC2= 9742 LenP2D= 32027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 9.07D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 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= 226 226 226 226 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -995.607358658734 -994.303304043329 1.304054615406 -995.295888663101 -0.992584619772 -995.817964051313 -0.522075388212 -995.859561343233 -0.041597291920 -995.875279532896 -0.015718189662 -995.880442876555 -0.005163343659 -995.881362883896 -0.000920007342 -995.881698564063 -0.000335680166 -995.881760543124 -0.000061979062 -995.881771271613 -0.000010728489 -995.881773248990 -0.000001977377 -995.881773444872 -0.000000195882 -995.881773477257 -0.000000032384 -995.881773479365 -0.000000002109 -995.881773479522 -0.000000000157 -995.881773479559 -0.000000000036 -995.881773480 17 9.826284674278e+02 -5.652858559945e+03 2.008212960059e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185683. IVT= 184657 IEndB= 184657 NGot= 939524096 MDV= 567744749 LenX= 567744749 LenY= 567690019 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523539 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010843. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 5.01D+02 1.00D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 3.43D+02 3.54D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 2.72D+00 2.24D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 2.99D-03 4.65D-03. 88 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 5.85D-07 7.53D-05. 20 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 9.45D-11 9.98D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 1.21D-14 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.946 3.014 222.925 4.956 -3.103 100.286 434.800 6.990 452.012 21.008 -9.205 161.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3017.900S 2018-04-21T02:51:47.000+02:00 -18.80721 -18.80148 -18.75978 -18.74772 -14.11854 -14.06720 -14.04383 -14.04004 -10.04746 -10.03462 -10.03311 -10.00668 -9.99560 -9.99252 -9.98951 -9.97809 -9.97504 -9.97456 -9.97264 -9.95465 -1.00391 -0.97884 -0.96355 -0.94192 -0.92748 -0.92469 -0.86523 -0.85848 -0.81825 -0.80652 -0.73388 -0.72520 -0.72091 -0.66144 -0.64517 -0.63315 -0.60933 -0.58352 -0.56185 -0.54135 -0.52193 -0.50947 -0.50142 -0.49107 -0.47317 -0.46231 -0.45763 -0.44931 -0.44637 -0.43230 -0.42353 -0.41406 -0.40452 -0.39843 -0.38789 -0.36842 -0.36407 -0.35664 -0.34798 -0.33043 -0.32832 -0.32368 -0.32055 -0.31662 -0.31239 -0.30976 -0.29297 -0.28122 -0.27418 -0.26474 -0.25312 -0.24488 -0.24103 -0.22593 -0.21611 -0.12697 -0.09191 -0.09083 -0.08461 -0.04546 -0.00627 0.01224 0.02169 0.02760 0.03483 0.04130 0.04501 0.05906 0.06535 0.07582 0.07682 0.07958 0.09607 0.09719 0.10640 0.10917 0.11605 0.11982 0.12874 0.13917 0.14458 0.15412 0.15698 0.17005 0.17872 0.18631 0.19632 0.20456 0.20818 0.21282 0.21663 0.21835 0.22814 0.23815 0.23927 0.26034 0.26313 0.26766 0.27233 0.27553 0.28889 0.29695 0.30376 0.31346 0.31879 0.32359 0.32778 0.33196 0.33713 0.33898 0.34890 0.35675 0.36029 0.36525 0.37347 0.37944 0.38231 0.39119 0.39721 0.40083 0.40979 0.41769 0.42809 0.43805 0.43900 0.44577 0.45299 0.47070 0.48307 0.49714 0.51061 0.51453 0.53267 0.55105 0.56828 0.59068 0.59262 0.60075 0.60782 0.62515 0.62910 0.64392 0.66310 0.67931 0.69698 0.71339 0.73004 0.74984 0.76033 0.77929 0.79192 0.80850 0.82037 0.83622 0.84246 0.86411 0.88065 0.88978 0.90330 0.91799 0.94585 0.96105 0.96680 0.97712 0.98992 0.99387 1.01904 1.02469 1.04593 1.05578 1.06548 1.07989 1.08356 1.10318 1.11446 1.13599 1.14113 1.16300 1.17278 1.20312 1.26933 1.30660 1.32492 1.35944 1.36478 1.41164 1.46154 1.50670 1.63191 1.69867 1.77266 1.83501 8.43800 22.27635 22.38891 22.44034 22.48305 22.48395 22.53796 22.56823 22.59171 22.60022 22.62144 22.63165 22.71625 31.45486 31.46164 31.47965 31.50647 41.46762 41.49113 41.52296 41.58919 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H 0.157545 -0.246502 -0.463975 -0.441721 -0.456155 -0.143395 -0.186516 0.013641 -0.014697 -0.065080 -0.179059 -0.177111 -0.116282 -0.333148 0.200579 -0.340224 0.118793 0.401382 -0.362817 -0.309309 -0.216249 0.243216 0.281160 0.272258 0.257388 0.217055 0.217967 0.365528 0.391340 0.365499 0.280177 0.268714 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 Br O O O O N N N N C C C C C C C C C C C C 0.157545 -0.246502 -0.098447 -0.050382 -0.090657 -0.143395 -0.186516 0.013641 -0.014697 0.178136 0.102100 0.095147 0.141106 0.101874 0.200579 -0.340224 0.118793 0.401382 -0.082640 -0.040595 -0.216249 0.00000 6.22414620e-01 -1.21365453e-01 4.44665443e-01 2.35946471e+02 3.01429511e+00 2.22924933e+02 4.95571503e+00 -3.10302730e+00 1.00286051e+02 -8.7389 -6.7249 -0.0005 -0.0001 0.0006 6.5045 16.8550 32.7487 50.7956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0361 32.7286 50.7747 78.2940 90.2909 101.7436 115.5533 125.4114 138.9244 175.2564 191.9334 213.5165 229.1343 242.3603 276.3552 278.9165 294.3365 313.7804 324.9482 367.9038 417.0978 418.7391 427.5573 464.4757 498.9732 504.9710 514.7000 582.9816 607.2879 617.2918 672.4000 685.1472 692.6719 717.2432 735.7841 785.6510 794.5923 807.2349 834.7594 867.9518 885.3488 910.0114 935.1776 939.9776 952.5702 963.9325 991.1108 1004.1813 1033.7433 1052.4118 1057.2774 1083.4520 1100.2096 1137.5617 1169.7715 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