Gaussian 09 GINC-KIMIK2063 CBGUSER 000134278 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.1876999999998 0 1 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29742.inp" -scrdir="/scratch/" chk=000134278.chk nprocshared=4 mem=3GB #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 000134278 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 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 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 R35 R36 R37 R38 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 18 18 18 19 19 21 21 22 23 23 24 25 12 22 24 20 36 20 9 9 10 14 18 10 16 24 11 12 15 13 14 20 26 17 27 17 19 28 29 30 31 21 32 22 33 23 25 34 25 35 1.2246 1.3283 1.3588 1.3502 0.9811 1.2189 1.2657 1.2659 1.4192 1.3797 1.4574 1.3601 1.353 1.3961 1.4056 1.4853 1.3968 1.4846 1.338 1.4629 1.0855 1.3865 1.0862 1.3812 1.4543 1.085 1.096 1.096 1.096 1.3543 1.0879 1.4736 1.088 1.3401 1.4152 1.0808 1.3755 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 22 20 10 10 14 10 5 5 6 7 7 8 10 10 12 1 1 11 12 12 14 7 7 13 11 11 17 8 8 17 15 15 16 7 7 7 29 29 30 16 16 21 3 3 4 19 19 22 2 2 21 22 22 25 2 2 9 23 23 24 2 3 7 7 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 24 36 14 18 18 16 6 24 24 8 11 11 12 15 15 11 13 13 14 20 20 13 26 26 17 27 27 17 19 19 16 28 28 29 30 31 30 31 31 21 32 32 4 13 13 22 33 33 21 23 23 25 34 34 9 25 25 24 35 35 104.4417 112.0616 120.2232 116.3637 123.413 118.4858 120.6334 119.6899 119.6766 121.0095 118.6487 120.3418 120.5664 119.8399 119.5938 121.4118 121.5054 117.0828 117.7826 123.6317 118.5856 125.6963 112.7852 121.518 119.4492 121.4327 119.1181 124.1703 115.866 119.9637 117.7131 119.9926 122.2943 110.8546 111.6374 110.8534 107.1734 108.9865 107.1789 125.2132 115.9024 118.8818 125.7306 109.6766 124.5928 125.1967 119.7472 115.0529 119.9334 114.7693 125.2972 104.0948 128.5788 127.3265 115.5138 110.561 133.9253 106.1332 127.2428 126.624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 24 24 22 22 36 36 14 14 18 18 10 10 18 18 10 10 10 14 14 14 16 16 10 10 5 5 6 6 7 7 8 8 10 10 15 15 10 10 12 12 1 1 11 11 12 12 20 20 12 12 14 14 11 11 27 27 8 8 19 19 8 8 17 17 16 16 32 32 19 19 33 33 2 2 21 21 22 22 34 34 2 2 9 9 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 24 24 20 20 10 10 10 10 14 14 14 14 18 18 18 18 18 18 10 10 16 16 24 24 24 24 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 21 23 9 25 4 13 8 11 8 11 13 26 13 26 29 30 31 29 30 31 7 11 17 19 2 25 2 25 12 15 12 15 1 13 1 13 17 27 17 27 14 20 14 20 7 26 7 26 3 4 3 4 16 28 16 28 15 28 15 28 21 32 21 32 22 33 22 33 2 23 2 23 25 34 25 34 24 35 24 35 23 35 23 35 179.9818 0.0148 179.9765 -0.0074 0.0138 179.9985 179.9653 -0.0184 0.0076 -179.9762 0.0242 179.7872 179.9789 -0.2582 -60.5879 -179.9965 60.5887 119.4559 0.0472 -119.3675 -179.9864 -0.003 0.0005 -179.9972 -179.9814 -0.0023 -0.0179 179.9611 -0.0041 179.9885 -179.9879 0.0046 179.9987 0.0215 0.0061 -179.9711 -0.0038 179.9971 179.9889 -0.0103 -179.9942 0.0474 -0.017 -179.9754 -0.0054 -179.749 179.9552 0.2116 29.9739 -150.0411 -149.9842 30.0008 0.0013 179.9969 -179.9995 -0.0039 0.0003 -179.9952 179.998 0.0025 1.9335 -178.6686 -178.0643 1.3335 179.0708 -0.2544 -0.3106 -179.6358 1.9424 -178.0944 -178.7043 1.259 -0.0157 179.996 -179.9807 0.031 0.0098 -179.9927 179.9984 -0.0042 -0.0016 -179.9991 -179.9814 0.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 11278 LenP2D= 35820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.59D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00912 0.00997 0.01115 0.01365 0.01432 0.01576 0.01667 0.01744 0.01760 0.01910 0.01923 0.01991 0.02027 0.02050 0.02076 0.02159 0.02170 0.02207 0.02222 0.02282 0.02298 0.02310 0.02326 0.02405 0.02425 0.02675 0.02694 0.04219 0.06107 0.07520 0.07645 0.09964 0.13801 0.15831 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16007 0.16065 0.16126 0.19257 0.21893 0.22029 0.22563 0.22821 0.23256 0.24330 0.24744 0.24895 0.24996 0.25000 0.25000 0.25000 0.25001 0.25008 0.25046 0.25122 0.25439 0.25973 0.28172 0.33178 0.33933 0.34129 0.34137 0.34176 0.35028 0.35048 0.35193 0.35305 0.35410 0.35470 0.35887 0.35897 0.36943 0.37553 0.38187 0.40000 0.40513 0.40972 0.42727 0.44459 0.46363 0.46606 0.47329 0.48169 0.49093 0.51257 0.51427 0.51972 0.53061 0.53585 0.54473 0.55278 0.56648 0.76935 0.77985 0.90952 0.95333 RFO step: Lambda=-1.24636349D-06. 1 2 3 0.00128885 0.00000142 0.00000000 0.00000281 0.00000259 0.00000259 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.40232 2.67961 2.63894 2.62377 1.88442 2.38873 2.45689 2.44364 2.67094 2.59218 2.79830 2.56347 2.59454 2.71128 2.70306 2.83449 2.67660 2.79223 2.63705 2.80810 2.06856 2.65088 2.06868 2.69965 2.76634 2.06760 2.08220 2.08008 2.08196 2.59626 2.07239 2.71410 2.07079 2.65774 2.70232 2.05631 2.63201 2.05329 1.84827 1.88437 2.08613 2.08155 2.11551 2.05894 2.18712 2.02279 2.07328 2.03734 2.07260 2.17324 2.14942 2.03458 2.09918 2.09665 2.20880 1.97773 2.09757 2.19782 1.98779 2.18291 2.03811 2.06217 2.09379 2.05205 2.13735 2.12222 2.06774 2.09322 2.08359 2.11265 2.08695 1.92317 1.89545 1.92246 1.91735 1.88813 1.91740 2.15780 2.03911 2.08628 2.11871 1.99839 2.16609 2.17635 2.07205 2.03479 2.06816 1.89992 2.31510 1.88253 2.18874 2.21192 2.06059 1.94328 2.27932 1.85078 2.24106 2.19135 -3.14134 -0.00039 3.14156 -0.00018 -0.00046 -3.14095 -3.14090 0.00027 0.00032 3.14149 -0.00074 3.14072 3.14123 -0.00049 -1.04865 3.13366 1.03315 2.09256 -0.00831 -2.10882 3.14122 0.00007 0.00010 3.14130 3.14074 -0.00068 0.00069 -3.14072 0.00015 -3.14128 3.14128 -0.00014 3.14140 -0.00014 -0.00037 3.14128 0.00005 -3.14154 -3.14139 0.00021 3.14138 0.00012 -0.00028 -3.14154 0.00074 -3.14071 -3.14114 0.00059 -0.00471 3.13802 3.13719 -0.00326 0.00011 3.14137 -3.14149 -0.00023 -0.00019 -3.14146 -3.14138 0.00054 0.00154 -3.14022 -3.14045 0.00098 3.14136 0.00013 -0.00006 -3.14129 0.00049 -3.14028 -3.14146 0.00096 0.00080 -3.14106 -3.14156 -0.00023 -0.00088 3.14127 3.14098 -0.00006 0.00066 -3.14147 -3.14110 -0.00005 0.00029 -0.00021 0.00028 0.00013 0.00001 -0.00006 0.00013 -0.00008 -0.00002 -0.00002 0.00012 0.00002 -0.00005 -0.00024 -0.00002 -0.00013 0.00005 -0.00017 0.00002 -0.00003 -0.00004 -0.00018 0.00000 0.00008 -0.00010 -0.00001 -0.00002 -0.00004 -0.00001 0.00011 -0.00003 0.00000 -0.00001 0.00019 -0.00021 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00001 -0.00005 0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00006 0.00000 0.00006 0.00000 -0.00010 0.00010 -0.00001 -0.00006 0.00007 -0.00006 0.00005 0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00005 -0.00004 0.00009 0.00002 -0.00008 0.00005 0.00004 0.00002 -0.00006 0.00000 -0.00008 0.00008 -0.00004 -0.00009 0.00013 0.00008 0.00001 -0.00009 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00009 0.00007 -0.00008 -0.00009 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00021 -0.00016 0.00039 0.00020 0.00003 0.00005 0.00012 0.00004 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0.00142 0.00114 0.00087 0.00019 -0.00025 0.00073 0.00084 0.00036 -0.00068 -0.00116 -0.00085 -0.00075 -0.00015 -0.00005 0.00091 0.00068 0.00081 0.00058 -0.00002 -0.00016 0.00007 -0.00007 -0.00030 -0.00076 -0.00006 -0.00051 -0.00042 -0.00055 -0.00002 -0.00014 0.00287 0.00248 0.00244 0.00205 -0.00004 0.00004 0.00011 0.00019 0.00018 0.00010 -0.00081 -0.00089 -0.00037 -0.00050 0.00058 0.00046 0.00008 -0.00029 0.00021 -0.00016 0.00015 -0.00105 0.00052 -0.00068 -0.00180 -0.00083 -0.00069 0.00028 0.00204 0.00071 0.00105 -0.00028 -0.00157 -0.00029 -0.00111 0.00017 2.40276 2.67878 2.63992 2.62412 1.88445 2.38867 2.45715 2.44364 2.67080 2.59230 2.79868 2.56354 2.59449 2.71074 2.70313 2.83400 2.67676 2.79164 2.63704 2.80820 2.06841 2.65048 2.06871 2.69994 2.76605 2.06758 2.08215 2.07995 2.08196 2.59652 2.07233 2.71411 2.07073 2.65841 2.70176 2.05626 2.63202 2.05334 1.84845 1.88447 2.08622 2.08148 2.11548 2.05901 2.18698 2.02276 2.07345 2.03729 2.07271 2.17318 2.14914 2.03453 2.09952 2.09679 2.20837 1.97803 2.09778 2.19725 1.98815 2.18249 2.03832 2.06238 2.09390 2.05166 2.13763 2.12215 2.06780 2.09324 2.08361 2.11291 2.08666 1.92290 1.89541 1.92247 1.91754 1.88800 1.91764 2.15778 2.03928 2.08613 2.11858 1.99806 2.16654 2.17643 2.07160 2.03515 2.06860 1.89999 2.31460 1.88237 2.18830 2.21252 2.06043 1.94272 2.28004 1.85124 2.24120 2.19074 -3.14144 0.00044 -3.14154 0.00030 0.00019 -3.14067 -3.14119 0.00063 -0.00027 3.14154 -0.00046 3.14112 -3.14136 0.00022 -1.04688 3.13539 1.03461 2.09403 -0.00689 -2.10767 -3.14110 0.00026 -0.00015 -3.14116 3.14158 -0.00032 0.00001 3.14130 -0.00070 3.14115 3.14113 -0.00020 -3.14088 0.00054 0.00044 -3.14132 0.00002 3.14148 -3.14132 0.00015 3.14108 -0.00064 -0.00033 3.14113 0.00032 -3.14126 -3.14116 0.00045 -0.00184 3.14050 3.13963 -0.00121 0.00008 3.14141 -3.14138 -0.00004 -0.00002 -3.14136 3.14099 -0.00035 0.00116 -3.14072 -3.13986 0.00144 3.14144 -0.00016 0.00015 -3.14145 0.00064 -3.14133 -3.14095 0.00027 -0.00100 3.14129 3.14093 0.00005 0.00116 -3.14121 -3.14115 -0.00034 -0.00091 3.14143 3.14097 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000294 0.000062 0.007320 0.001289 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.325591e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 5 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 18 18 18 19 19 21 21 22 23 23 24 25 12 22 24 20 36 20 9 9 10 14 18 10 16 24 11 12 15 13 14 20 26 17 27 17 19 28 29 30 31 21 32 22 33 23 25 34 25 35 1.2713 1.418 1.3965 1.3884 0.9972 1.2641 1.3001 1.2931 1.4134 1.3717 1.4808 1.3565 1.373 1.4347 1.4304 1.4999 1.4164 1.4776 1.3955 1.486 1.0946 1.4028 1.0947 1.4286 1.4639 1.0941 1.1019 1.1007 1.1017 1.3739 1.0967 1.4362 1.0958 1.4064 1.43 1.0882 1.3928 1.0866 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 22 20 10 10 14 10 5 5 6 7 7 8 10 10 12 1 1 11 12 12 14 7 7 13 11 11 17 8 8 17 15 15 16 7 7 7 29 29 30 16 16 21 3 3 4 19 19 22 2 2 21 22 22 25 2 2 9 23 23 24 2 3 7 7 7 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 24 36 14 18 18 16 6 24 24 8 11 11 12 15 15 11 13 13 14 20 20 13 26 26 17 27 27 17 19 19 16 28 28 29 30 31 30 31 31 21 32 32 4 13 13 22 33 33 21 23 23 25 34 34 9 25 25 24 35 35 105.8982 107.9662 119.5265 119.2639 121.2096 117.9684 125.3127 115.8972 118.79 116.731 118.7513 124.5177 123.153 116.5731 120.2739 120.129 126.5552 113.3159 120.1821 125.9257 113.8921 125.0713 116.775 118.1538 119.9654 117.5735 122.4611 121.5945 118.4727 119.9328 119.3809 121.0457 119.5734 110.1897 108.6011 110.1489 109.8559 108.1816 109.8591 123.6328 116.8324 119.5348 121.3932 114.4991 124.1077 124.6954 118.7198 116.5848 118.4969 108.8575 132.6456 107.8611 125.4054 126.7334 118.0634 111.3415 130.5951 106.0417 128.4034 125.5549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 24 24 22 22 36 36 14 14 18 18 10 10 18 18 10 10 10 14 14 14 16 16 10 10 5 5 6 6 7 7 8 8 10 10 15 15 10 10 12 12 1 1 11 11 12 12 20 20 12 12 14 14 11 11 27 27 8 8 19 19 8 8 17 17 16 16 32 32 19 19 33 33 2 2 21 21 22 22 34 34 2 2 9 2 2 2 2 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 22 22 24 24 20 20 10 10 10 10 14 14 14 14 18 18 18 18 18 18 10 10 16 16 24 24 24 24 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 20 20 20 20 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 21 23 9 25 4 13 8 11 8 11 13 26 13 26 29 30 31 29 30 31 7 11 17 19 2 25 2 25 12 15 12 15 1 13 1 13 17 27 17 27 14 20 14 20 7 26 7 26 3 4 3 4 16 28 16 28 15 28 15 28 21 32 21 32 22 33 22 33 2 23 2 23 25 34 25 34 24 35 24 35 23 35 23 -179.9858 -0.0226 -180.0017 -0.01 -0.0264 -179.963 -179.9604 0.0155 0.0184 179.9942 -0.0422 179.9501 -180.0205 -0.0282 -60.0833 179.5456 59.1952 119.8951 -0.476 -120.8264 -180.0215 0.0042 0.0057 -180.017 179.9509 -0.0389 0.0398 180.05 0.0084 180.0179 179.9822 -0.0083 -180.0113 -0.0079 -0.0211 -180.0177 0.0026 180.0031 -179.9883 0.0123 179.9878 0.0067 -0.0159 180.003 0.0426 -179.9496 -179.9741 0.0337 -0.27 179.7954 179.7479 -0.1867 0.0065 179.9874 -179.9941 -0.0132 -0.011 -179.9922 180.012 0.0308 0.088 -179.9215 -179.9343 0.0562 179.9866 0.0075 -0.0036 -179.9828 0.028 -179.9247 -179.9925 0.0549 0.0459 180.0307 180.0019 -0.0133 -0.0506 -180.0187 -180.0351 -0.0032 0.0377 180.007 180.0281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.286086 0.000000 2.628085 11.298643 0.000000 4.081534 11.526958 2.287077 0.000000 12.722265 3.494671 14.783466 15.002405 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2.348977 8.655440 6.440823 1.434750 7.783860 8.532376 10.031020 10.652799 9.999819 7.973611 5.723541 6.603929 8.295444 4.261797 12.127979 3.600903 2.246253 2.255125 0.000000 11.200542 2.303409 13.116162 12.733834 2.911057 3.685672 8.599023 6.572768 2.568864 7.927389 8.867216 10.341354 10.781683 9.969042 8.517728 6.128958 7.218046 8.007988 4.735309 12.224273 3.712896 2.292733 1.430007 1.392802 0.000000 4.586225 9.534321 3.923458 2.355399 13.019495 12.063005 2.105397 4.463317 11.956863 3.381141 3.872476 3.475106 2.141738 1.094633 5.286528 5.688459 6.056587 2.647991 6.901029 2.544422 7.109677 8.470358 9.166249 10.700430 10.550042 0.000000 2.500882 7.371755 5.263806 6.490674 10.768986 8.953667 4.594463 3.930829 9.479195 3.410259 2.154058 2.698934 4.148564 4.831792 1.094698 3.456171 2.194220 5.893731 4.693416 5.303006 5.930641 7.182537 8.510856 8.766895 9.412110 5.916211 0.000000 4.937234 4.989780 7.566140 8.351910 8.264124 6.400461 5.264136 3.423980 6.967267 3.851106 3.440624 4.705936 5.921164 6.079029 2.178995 2.186519 1.094128 6.103879 2.717599 7.306207 4.090227 5.080577 6.478433 6.364476 7.168742 7.141704 2.554643 0.000000 6.147910 6.784358 6.777051 5.691959 10.070554 9.441993 2.129101 2.722313 9.123507 2.798314 4.142278 4.906367 4.438113 3.204649 5.106583 4.009169 5.060735 1.101851 4.661680 5.560458 4.377590 5.561109 6.050877 7.782855 7.453505 3.408335 6.119038 6.057683 0.000000 6.123963 8.283632 6.079026 4.550730 11.577169 10.952821 2.108130 3.831127 10.637363 3.397921 4.555288 4.866124 3.941370 2.546028 5.793474 5.204038 6.067417 1.100733 6.049225 4.730076 5.841031 7.043874 7.483710 9.283649 8.908061 2.229505 6.700377 7.137016 1.802661 0.000000 6.147132 6.769739 6.780550 5.701677 10.056422 9.426942 2.128495 2.710040 9.109092 2.791523 4.137522 4.905788 4.441451 3.209409 5.099325 3.996711 5.050392 1.101727 4.647469 5.566546 4.363243 5.547083 6.038499 7.768777 7.440578 3.417158 6.112835 6.046871 1.784783 1.802595 0.000000 6.924845 2.570116 9.277440 9.558902 5.987596 4.407500 5.751615 3.406825 4.716554 4.525990 4.871290 6.350741 7.235461 6.927816 4.081882 2.189728 2.684311 6.016513 1.096662 8.715348 2.139079 2.741399 4.146358 3.959419 4.738613 7.846590 4.813715 2.434154 5.731669 7.116994 5.717424 0.000000 7.396763 3.425235 9.010999 8.521073 6.715414 6.131125 4.387173 2.538707 5.751369 3.839139 4.993061 6.377006 6.630583 5.758185 5.082639 2.723476 4.140176 3.888730 2.129607 8.045347 1.095812 2.161539 2.879948 4.406997 4.213111 6.352016 6.142701 4.686407 3.446632 4.886118 3.433050 3.102671 0.000000 10.276510 3.345650 11.821081 11.120945 5.167206 5.632813 7.056248 5.417319 4.700709 6.694192 7.873208 9.250294 9.415308 8.413647 7.880962 5.449086 6.786931 6.202967 4.370565 10.780168 3.014613 2.221570 1.088153 3.311594 2.256179 8.834157 8.904741 7.082568 5.637450 6.982825 5.626928 4.885978 2.880433 0.000000 12.258067 3.344856 14.119181 13.651704 2.811650 4.224403 9.526413 7.578061 2.965348 8.926764 9.910239 11.374844 11.763712 10.898089 9.594496 7.194353 8.301927 8.838131 5.814264 13.190807 4.748065 3.351059 2.270667 2.209182 1.086557 11.425814 10.496135 8.252516 8.262877 9.682694 8.250667 5.820680 5.147755 2.755864 0.000000 3.754092 12.516428 0.997194 2.358103 16.099229 14.665430 5.646292 7.460304 14.892366 6.104117 5.390508 3.919694 3.261897 4.355707 6.392035 8.171902 7.727069 6.826273 9.626636 1.943271 10.337679 11.773910 12.765603 13.847911 14.030553 4.414408 6.242582 8.562818 7.484950 6.634273 7.489878 10.261219 9.892169 12.670131 15.020899 0.000000 0.7635725 0.0663722 0.0610880 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= 247 248 249 249 250 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14878 NPrTT= 78373 LenC2= 11201 LenP2D= 35428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 247 248 248 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1229.67206110610 -1228.80887924139 0.863181864712 -1227.79839988312 1.010479358270 -1228.17578639829 -0.377386515169 -1230.16137860444 -1.985592206154 -1230.12156145845 0.039817145996 -1230.15528091832 -0.033719459874 -1230.24193607545 -0.086655157128 -1230.25629737721 -0.014361301759 -1230.26011256466 -0.003815187452 -1230.26037308327 -0.000260518613 -1230.26041535767 -0.000042274395 -1230.26052982415 -0.000114466479 -1230.26053380102 -0.000003976874 -1230.26052918391 0.000004617115 -1230.26053425172 -0.000005067817 -1230.26053857879 -0.000004327063 -1230.26053872671 -0.000000147922 -1230.26053873566 -0.000000008957 -1230.26053873610 -0.000000000436 -1230.26053873620 -0.000000000104 -1230.26053873624 -0.000000000040 -1230.26053874 22 1.226726184192e+03 -6.793766825235e+03 2.378023678897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85389019e-01 -2.45921995e+00 -4.71739728e-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 33 34 35 36 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.021846984 0.065611786 0.003791255 0.003728725 0.041392715 0.002686139 -0.011569868 0.020989602 -0.017090525 -0.035943253 -0.043246574 0.019604502 0.035518943 -0.030648737 -0.002280311 -0.022453519 0.036645084 0.002649528 0.016507273 0.014584652 0.000385392 -0.017903434 -0.025591330 -0.000503420 0.011075251 0.010461341 0.000611259 0.007240063 -0.000671165 0.000162796 -0.026019704 0.000188199 0.000397046 0.005104667 -0.040247236 -0.003262905 0.011789407 0.032408814 -0.000436191 0.023892616 -0.046398097 0.001468852 0.000827500 0.011206563 -0.000057835 0.026553996 -0.025810650 0.000163700 -0.009235803 0.024090251 0.000365711 0.000524512 -0.014501368 -0.000587002 0.005661704 0.011072494 0.000052040 0.035045614 0.022027002 -0.006323721 0.023022673 -0.006984908 -0.000817174 -0.122118913 0.006407213 0.001669831 0.033098722 -0.041438263 -0.002845287 0.021020262 -0.005013046 -0.000497332 0.024275658 -0.018685731 -0.001483476 -0.006196580 -0.004637593 0.000786512 -0.009190988 0.001352756 0.000023774 0.005922572 0.002505926 0.000102468 0.004650141 0.001518101 -0.002315727 -0.007362885 0.000261768 0.000088585 0.004489470 0.001575510 0.002367544 0.004152046 0.005766116 0.000221192 -0.003630004 -0.003579264 -0.000149615 -0.002696674 -0.001933619 -0.000107132 0.004790882 -0.000357934 -0.000068044 -0.012724090 -0.000320378 0.001227574 0.122118913 0.020998517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1230.30327461957 -1230.30353281480 -0.000258195236 -1230.30353393423 -0.000001119432 -1230.30365445159 -0.000120517354 -1230.30364845717 0.000005994414 -1230.30365852747 -0.000010070294 -1230.30366043571 -0.000001908238 -1230.30366223848 -0.000001802774 -1230.30366231877 -0.000000080290 -1230.30366232121 -0.000000002441 -1230.30366232147 -0.000000000261 -1230.30366232158 -0.000000000110 -1230.30366232159 -0.000000000004 -1230.30366232 13 1.224914228324e+03 -6.731768219615e+03 2.348155163818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243838 IEndB= 243838 NGot= 402653184 MDV= 402500243 LenX= 402500243 LenY= 402425818 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V -18.877128 -18.808944 -18.806016 -18.804041 -18.762272 -18.743704 -14.223344 -14.101685 -14.035740 -10.042076 -10.037156 -10.018181 -10.016271 -9.996563 -9.990387 -9.987014 -9.966476 -9.965583 -9.958438 -9.954686 -9.952039 -9.948879 -9.948772 -9.945534 -9.944400 -1.118066 -1.069040 -1.017818 -0.958888 -0.958715 -0.939772 -0.932111 -0.896021 -0.793521 -0.788303 -0.778985 -0.763523 -0.752150 -0.729471 -0.685539 -0.670591 -0.646830 -0.627363 -0.593297 -0.582594 -0.575184 -0.563766 -0.540628 -0.527355 -0.511631 -0.499446 -0.493220 -0.487569 -0.469374 -0.458687 -0.453546 -0.450943 -0.447961 -0.436391 -0.431217 -0.421714 -0.416744 -0.411805 -0.406352 -0.404512 -0.398348 -0.398097 -0.383271 -0.376226 -0.366977 -0.362589 -0.361492 -0.350326 -0.340223 -0.334376 -0.318321 -0.300836 -0.285799 -0.281270 -0.270763 -0.270010 -0.263273 -0.255837 -0.244529 -0.236553 -0.231045 -0.220473 -0.201301 -0.156153 -0.123451 -0.106535 -0.076785 -0.062409 -0.037469 -0.015736 0.010318 0.026159 0.035982 0.044871 0.050128 0.060088 0.060922 0.075412 0.087333 0.089211 0.098218 0.098325 0.101823 0.108777 0.120885 0.128257 0.132662 0.133199 0.141326 0.150837 0.157322 0.165922 0.173765 0.177169 0.182583 0.187451 0.190624 0.204833 0.215162 0.222463 0.225073 0.227289 0.228966 0.240283 0.240347 0.250873 0.254756 0.257102 0.271871 0.274205 0.278232 0.278897 0.281726 0.287290 0.291920 0.303954 0.306869 0.308707 0.314835 0.320228 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1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85913 0.97717 0.86664 1.29510 1.08308 0.98375 0.40718 0.25200 0.35761 1.13241 0.85922 0.96119 0.89254 0.99888 1.18796 1.22963 0.19322 0.33115 0.44136 1.13240 0.85928 0.96003 0.89470 1.02244 1.15504 1.25921 0.22705 0.36830 0.50431 1.13253 0.85918 0.97263 0.86060 1.24342 1.09173 1.04181 0.40248 0.28487 0.39294 1.13278 0.85881 0.99226 0.93570 0.93240 1.28627 1.05926 0.22231 0.41408 0.37937 1.13279 0.85878 0.99435 0.93433 1.34515 0.88717 1.04355 0.43510 0.19490 0.37112 1.15917 0.83102 0.82675 0.71085 0.98839 0.97518 1.12702 0.02301 0.08017 0.39590 1.15965 0.83036 0.87553 0.76327 0.95529 1.12371 0.87450 -0.05458 0.23751 0.30121 1.15960 0.83055 0.89014 0.63059 0.97404 0.96715 0.98881 0.10179 0.09571 0.31228 1.17433 0.81385 0.76620 0.32738 0.88125 0.87676 0.81308 0.05828 0.14308 0.19655 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0.89044 0.94789 0.79419 0.03725 0.15255 0.25550 1.17434 0.81410 0.77905 0.25054 0.72615 0.89266 0.91955 -0.04328 0.01659 0.20134 1.17437 0.81417 0.75909 0.51334 0.95137 0.90100 0.76793 0.11762 0.08619 0.22033 0.50529 0.20393 0.50624 0.19898 0.51222 0.23873 0.50799 0.23376 0.51128 0.26317 0.50794 0.23357 0.51098 0.21587 0.50681 0.21248 0.50845 0.21991 0.50399 0.20015 0.47346 0.14511 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 33 34 35 36 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.214207 -0.227538 -0.382760 -0.282183 -0.213235 -0.197248 -0.117453 -0.066444 0.049341 -0.050747 0.218200 0.079388 0.115555 -0.309089 -0.294941 0.255255 -0.343100 -0.597414 -0.293761 0.111083 -0.323777 0.402887 -0.361077 0.268959 -0.305398 0.290780 0.294785 0.249041 0.258255 0.225548 0.258494 0.273154 0.280716 0.271645 0.295863 0.381423 0.00000 -1.97508979e-01 -2.62076391e+00 -2.32861548e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5020 -6.6613 -0.0592 6.6805 -208.0947 -135.1770 -143.3209 -15.1994 -0.5633 0.1232 -45.8972 27.0205 18.8767 -15.1994 -0.5633 0.1232 -351.1594 -42.5927 10.3716 49.5289 -153.1095 1.9358 2.6771 6.3064 2.9677 0.0202 -21531.4241 -1673.8846 -148.8772 -1378.8685 -75.5388 3.1216 -4.6778 -45.9947 -7.3257 -3691.8727 -2999.1608 -340.0695 -10.8763 -19.9946 33.5362 0 -1230.3036623 4.441E-9 1.468E-4 -34.1234205,20.0890822,14.0343383,-11.3003477,-0.4187654,0.0915783 C01 [X(C16H11N3O6)] -0.197509 -2.6207639 -0.0232862 @ -0.000162444 0.000249320 -0.000024518 -0.000392430 -0.000093870 0.000004704 -0.000064547 0.000125595 -0.000019685 -0.000025040 0.000081689 -0.000023327 0.000130271 -0.000027404 -0.000071632 0.000053777 -0.000068425 -0.000076069 -0.000093839 0.000164343 0.000021922 0.000040716 0.000063782 -0.000012610 -0.000413717 -0.000015032 0.000211758 -0.000047157 -0.000032924 -0.000057720 -0.000151876 0.000065774 -0.000006217 0.000245856 -0.000510545 0.000061324 -0.000000087 0.000187189 -0.000048008 0.000017834 -0.000096490 -0.000011360 0.000282498 0.000009461 0.000008356 0.000132064 -0.000141033 0.000059566 -0.000251118 0.000120792 -0.000020718 0.000045316 -0.000173622 0.000002674 -0.000195566 0.000133047 -0.000009853 0.000120726 -0.000194995 0.000073430 0.000123334 -0.000167043 -0.000012715 0.000025773 0.000372669 -0.000074698 0.000390667 -0.000189277 0.000086433 0.000650430 0.000006959 0.000000437 -0.000402728 -0.000025317 -0.000092374 0.000008087 0.000045821 0.000020905 -0.000035159 -0.000015680 -0.000002943 0.000022000 -0.000030559 0.000007892 0.000001518 0.000030936 0.000019721 0.000019401 0.000038390 -0.000013709 -0.000001214 0.000006583 -0.000006362 0.000006040 -0.000034828 -0.000003504 -0.000044074 0.000046714 0.000004878 -0.000067716 0.000040648 0.000016665 0.000035909 0.000034164 -0.000005317 -0.000003505 -0.000006832 -0.000007327 330.1876999999998 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000134278 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H11N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1876999999998 0 1 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30457.inp" -scrdir="/scratch/" chk=000134278-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000134278 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 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 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| 0.000651 0.000147 0.018116 0.003378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.194090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1928.3952095290 272 644 272 88 88 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 36 36 36 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 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.378786 0.000000 2.791798 11.556965 0.000000 4.372352 11.520904 2.313891 0.000000 12.902910 3.583591 15.137611 15.071927 0.000000 11.247839 2.716286 13.679031 13.916705 2.303501 0.000000 4.200328 7.455090 4.863255 4.135452 10.971387 9.960409 0.000000 4.869692 5.173166 6.543944 6.348723 8.736033 7.614386 2.358536 0.000000 11.640481 2.427712 13.922891 13.946336 1.300129 1.293120 9.881752 7.597684 0.000000 3.715456 6.494358 5.192427 5.060391 10.069235 8.857136 1.413400 1.356527 8.910337 0.000000 2.404198 7.171890 4.410133 4.914291 10.744016 9.277371 2.447178 2.466836 9.518188 1.430400 0.000000 1.271252 8.671823 2.929464 3.795531 12.243460 10.750030 2.930590 3.840584 11.014915 2.577317 1.499948 0.000000 2.457001 9.350419 2.418066 2.431587 12.930929 11.630511 2.455348 4.225081 11.755488 2.871453 2.487473 1.477585 0.000000 3.685580 8.773512 3.653612 2.769503 12.311626 11.223897 1.371725 3.615582 11.201064 2.406305 2.778114 2.490753 1.395467 0.000000 2.854786 6.579284 5.394854 6.233527 10.068510 8.394502 3.715971 2.836618 8.797845 2.421743 1.416393 2.529446 3.806656 4.192831 0.000000 5.076951 4.360809 7.203957 7.371734 7.935782 6.560556 3.615921 1.372970 6.720470 2.339264 2.811187 4.311068 5.071640 4.744606 2.444399 0.000000 4.256456 5.207527 6.731709 7.347332 8.671843 6.997883 4.170969 2.445632 7.397812 2.757671 2.441066 3.815611 4.926629 5.001507 1.402787 1.428595 0.000000 5.681119 7.246295 6.138349 4.983720 10.603408 9.894785 1.480797 2.748604 9.624467 2.497333 3.803123 4.411282 3.801312 2.485850 4.918688 4.120392 5.051974 0.000000 6.515842 2.897154 8.662892 8.734677 6.474777 5.187679 4.795774 2.438108 5.270007 3.674633 4.275066 5.774922 6.491405 6.037278 3.783112 1.463884 2.504174 4.950682 0.000000 3.111954 10.832476 1.388439 1.264064 14.411301 13.113849 3.730412 5.691247 13.240033 4.344190 3.914397 2.639691 1.485985 2.415615 5.146866 6.556511 6.350967 4.883094 7.977191 0.000000 7.519908 2.452917 9.412519 9.165804 5.916756 5.114449 5.054795 2.880072 4.855217 4.236165 5.162234 6.629719 7.104690 6.400057 4.944542 2.501675 3.782005 4.794987 1.373879 8.566286 0.000000 8.909523 1.417985 10.848036 10.573609 4.559654 4.105490 6.447255 4.315528 3.600952 5.671902 6.575349 8.052693 8.539173 7.804509 6.253239 3.843408 4.993015 6.049374 2.489316 9.997699 1.436239 0.000000 10.106962 2.297356 11.873664 11.382021 4.268425 4.553618 7.255749 5.346174 3.671117 6.684742 7.729095 9.170719 9.505486 8.627432 7.543475 5.103617 6.335686 6.599233 3.839129 10.925215 2.603393 1.406415 0.000000 10.764652 1.396467 12.897639 12.763439 2.319109 2.348978 8.655440 6.440823 1.434750 7.783860 8.532377 10.031021 10.652799 9.999819 7.973611 5.723542 6.603930 8.295444 4.261798 12.127980 3.600904 2.246253 2.255125 0.000000 11.200541 2.303408 13.116162 12.733834 2.911057 3.685673 8.599023 6.572768 2.568864 7.927389 8.867216 10.341353 10.781683 9.969042 8.517727 6.128958 7.218046 8.007987 4.735309 12.224273 3.712895 2.292733 1.430007 1.392802 0.000000 4.586225 9.534321 3.923457 2.355399 13.019495 12.063005 2.105397 4.463316 11.956863 3.381140 3.872476 3.475106 2.141738 1.094633 5.286527 5.688458 6.056586 2.647991 6.901028 2.544422 7.109676 8.470358 9.166249 10.700430 10.550041 0.000000 2.500881 7.371756 5.263806 6.490674 10.768985 8.953667 4.594463 3.930829 9.479196 3.410259 2.154057 2.698933 4.148563 4.831791 1.094698 3.456171 2.194220 5.893731 4.693417 5.303006 5.930641 7.182537 8.510855 8.766895 9.412110 5.916210 0.000000 4.937233 4.989780 7.566139 8.351910 8.264124 6.400462 5.264136 3.423980 6.967268 3.851106 3.440623 4.705935 5.921164 6.079029 2.178995 2.186519 1.094128 6.103879 2.717599 7.306207 4.090228 5.080577 6.478433 6.364477 7.168742 7.141703 2.554644 0.000000 6.147910 6.784359 6.777051 5.691959 10.070554 9.441994 2.129101 2.722313 9.123507 2.798313 4.142278 4.906367 4.438113 3.204649 5.106582 4.009169 5.060735 1.101850 4.661679 5.560458 4.377590 5.561110 6.050877 7.782856 7.453505 3.408334 6.119037 6.057683 0.000000 6.123964 8.283632 6.079026 4.550731 11.577168 10.952821 2.108130 3.831127 10.637364 3.397922 4.555289 4.866124 3.941370 2.546029 5.793474 5.204038 6.067417 1.100733 6.049225 4.730076 5.841031 7.043875 7.483710 9.283649 8.908060 2.229505 6.700377 7.137016 1.802660 0.000000 6.147133 6.769739 6.780550 5.701677 10.056421 9.426942 2.128496 2.710040 9.109093 2.791524 4.137523 4.905788 4.441452 3.209410 5.099325 3.996712 5.050392 1.101727 4.647469 5.566547 4.363243 5.547084 6.038499 7.768777 7.440577 3.417158 6.112835 6.046872 1.784783 1.802595 0.000000 6.924845 2.570115 9.277440 9.558903 5.987595 4.407500 5.751615 3.406825 4.716554 4.525990 4.871290 6.350741 7.235461 6.927817 4.081882 2.189728 2.684312 6.016514 1.096662 8.715349 2.139079 2.741399 4.146357 3.959420 4.738613 7.846590 4.813716 2.434155 5.731669 7.116994 5.717425 0.000000 7.396763 3.425235 9.010999 8.521072 6.715414 6.131126 4.387173 2.538708 5.751370 3.839139 4.993061 6.377006 6.630583 5.758185 5.082639 2.723476 4.140176 3.888729 2.129607 8.045347 1.095812 2.161540 2.879948 4.406998 4.213111 6.352016 6.142701 4.686408 3.446632 4.886118 3.433050 3.102671 0.000000 10.276509 3.345651 11.821081 11.120945 5.167206 5.632813 7.056248 5.417320 4.700710 6.694192 7.873208 9.250294 9.415308 8.413647 7.880962 5.449086 6.786931 6.202966 4.370565 10.780168 3.014613 2.221571 1.088154 3.311594 2.256179 8.834156 8.904741 7.082568 5.637450 6.982824 5.626927 4.885978 2.880433 0.000000 12.258067 3.344856 14.119181 13.651703 2.811650 4.224403 9.526412 7.578061 2.965348 8.926763 9.910239 11.374843 11.763711 10.898089 9.594496 7.194353 8.301927 8.838131 5.814263 13.190807 4.748065 3.351058 2.270667 2.209182 1.086557 11.425814 10.496135 8.252516 8.262877 9.682693 8.250666 5.820680 5.147755 2.755864 0.000000 3.754093 12.516428 0.997195 2.358104 16.099229 14.665431 5.646292 7.460304 14.892366 6.104118 5.390509 3.919695 3.261898 4.355707 6.392036 8.171903 7.727069 6.826274 9.626636 1.943272 10.337680 11.773910 12.765603 13.847912 14.030553 4.414408 6.242582 8.562819 7.484950 6.634274 7.489879 10.261220 9.892170 12.670132 15.020900 0.000000 C16H11N3O6 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 0 0 0 0 330.1876999999998 AuxInfo=1/0/N:18,19,17,21,23,15,25,14,16,22,11,13,24,12,10,20,8,7,9,1,3,4,5,6,2/E:(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,20.1,22.1,23.1,24.1/rA:36O1OOO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;;s5s6;s7s8;s10;s1s11;s12;s7s13;s11;s8;s15s16;s7;s16;s3s4s13;s19;s2s21;s22;s2s9;s23s24;s14;s15;s17;s18;s18;s18;s19;s21;s23;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7635725 0.0663722 0.0610880 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= 14878 NPrTT= 78373 LenC2= 11201 LenP2D= 35428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 247 247 248 248 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1229.70916624213 -1229.57861439998 0.130551842148 -1222.39575390344 7.182860496544 -1229.56176804089 -7.166014137447 -1230.16283886771 -0.601070826829 -1229.70042386021 0.462415007506 -1230.22923949638 -0.528815636169 -1230.26054198727 -0.031302490898 -1230.29878822176 -0.038246234487 -1230.30292679220 -0.004138570441 -1230.30330359468 -0.000376802473 -1230.30343615306 -0.000132558383 -1230.30346532675 -0.000029173693 -1230.30350153690 -0.000036210145 -1230.30354106982 -0.000039532928 -1230.30354802569 -0.000006955868 -1230.30365442323 -0.000106397536 -1230.30366090318 -0.000006479957 -1230.30365372612 0.000007177063 -1230.30366220197 -0.000008475848 -1230.30366265095 -0.000000448984 -1230.30366270824 -0.000000057284 -1230.30366271188 -0.000000003646 -1230.30366271206 -0.000000000179 -1230.30366271214 -0.000000000080 -1230.30366271218 -0.000000000035 -1230.30366271 26 1.224914231287e+03 -6.731768308646e+03 2.348155205118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244282 IEndB= 244282 NGot= 402653184 MDV= 402499799 LenX= 402499799 LenY= 402425374 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 3.08D+03 3.53D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.07D+03 8.30D+00. 108 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 3.06D+00 1.85D-01. 108 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.55D-03 6.31D-03. 100 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 8.29D-07 9.74D-05. 33 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.05D-10 1.60D-06. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.49D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 567 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 596.379 27.996 242.474 -0.016 0.055 84.863 1190.790 149.120 652.474 -0.081 0.204 129.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4133S 2017-07-13T03:15:40.000+02:00 -18.87713 -18.80894 -18.80602 -18.80404 -18.76227 -18.74370 -14.22334 -14.10168 -14.03574 -10.04208 -10.03716 -10.01818 -10.01627 -9.99656 -9.99039 -9.98701 -9.96648 -9.96558 -9.95844 -9.95469 -9.95204 -9.94888 -9.94877 -9.94553 -9.94440 -1.11807 -1.06904 -1.01782 -0.95889 -0.95872 -0.93977 -0.93211 -0.89602 -0.79352 -0.78830 -0.77899 -0.76352 -0.75215 -0.72947 -0.68554 -0.67059 -0.64683 -0.62736 -0.59330 -0.58259 -0.57518 -0.56377 -0.54063 -0.52735 -0.51163 -0.49945 -0.49322 -0.48757 -0.46937 -0.45869 -0.45355 -0.45094 -0.44796 -0.43639 -0.43122 -0.42171 -0.41674 -0.41181 -0.40635 -0.40451 -0.39835 -0.39810 -0.38327 -0.37623 -0.36698 -0.36259 -0.36149 -0.35033 -0.34022 -0.33438 -0.31832 -0.30084 -0.28580 -0.28127 -0.27076 -0.27001 -0.26327 -0.25584 -0.24453 -0.23655 -0.23104 -0.22047 -0.20130 -0.15615 -0.12345 -0.10653 -0.07679 -0.06241 -0.03747 -0.01574 0.01032 0.02616 0.03598 0.04487 0.05013 0.06009 0.06092 0.07541 0.08733 0.08921 0.09822 0.09833 0.10182 0.10878 0.12088 0.12826 0.13266 0.13320 0.14133 0.15084 0.15732 0.16592 0.17376 0.17717 0.18258 0.18745 0.19062 0.20483 0.21516 0.22246 0.22507 0.22729 0.22897 0.24028 0.24035 0.25087 0.25476 0.25710 0.27187 0.27420 0.27823 0.27890 0.28173 0.28729 0.29192 0.30395 0.30687 0.30871 0.31483 0.32023 0.32507 0.33080 0.33217 0.33716 0.34715 0.35005 0.35560 0.36263 0.36809 0.37467 0.37580 0.38228 0.38786 0.38829 0.39740 0.40591 0.41368 0.43066 0.43561 0.45060 0.45283 0.45960 0.46547 0.46614 0.47355 0.49309 0.50160 0.50888 0.52521 0.53647 0.54158 0.54703 0.55801 0.56554 0.57430 0.58910 0.59228 0.60930 0.61714 0.61795 0.62616 0.64050 0.64130 0.66445 0.66499 0.66851 0.68824 0.70220 0.71357 0.71509 0.72517 0.74232 0.75239 0.75753 0.75799 0.78348 0.79203 0.81863 0.82562 0.83115 0.83672 0.84261 0.85511 0.86352 0.87883 0.88777 0.89524 0.91315 0.93123 0.94496 0.95334 0.96098 0.97738 0.99482 1.01415 1.03224 1.04286 1.04966 1.07464 1.09946 1.10426 1.12557 1.13250 1.14292 1.15145 1.19429 1.20855 1.22461 1.28870 1.29728 1.31382 1.34975 1.37139 1.41179 1.44537 1.53143 1.55497 1.59633 1.69788 1.70410 1.72505 1.74111 22.23415 22.35022 22.38612 22.42265 22.47393 22.49528 22.51556 22.52898 22.56099 22.60706 22.61983 22.66116 22.68572 22.70172 22.73010 22.73934 31.32735 31.47109 31.54348 41.44298 41.47022 41.47117 41.54071 41.54553 41.56417 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 33 34 35 36 O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.214207 -0.227537 -0.382759 -0.282183 -0.213234 -0.197247 -0.117452 -0.066442 0.049340 -0.050745 0.218194 0.079392 0.115551 -0.309087 -0.294945 0.255256 -0.343100 -0.597413 -0.293760 0.111083 -0.323774 0.402887 -0.361076 0.268955 -0.305400 0.290781 0.294787 0.249040 0.258256 0.225548 0.258493 0.273153 0.280714 0.271645 0.295865 0.381423 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 24 25 O O O O O O N N N C C C C C C C C C C C C C C C C -0.214207 -0.227537 -0.001336 -0.282183 -0.213234 -0.197247 -0.117452 -0.066442 0.049340 -0.050745 0.218194 0.079392 0.115551 -0.018307 -0.000158 0.255256 -0.094060 0.144884 -0.020607 0.111083 -0.043060 0.402887 -0.089432 0.268955 -0.009535 0.00000 -2.03109580e-01 2.62043910e+00 -2.69563224e-04 5.96379084e+02 2.79962023e+01 2.42474209e+02 -1.55773433e-02 5.54581749e-02 8.48632579e+01 -6.0214 -1.7444 -0.0006 -0.0005 -0.0005 2.4261 19.5940 25.4095 33.0632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5912 25.3814 33.0624 34.2560 50.8369 63.8640 87.3905 104.9876 134.2039 147.7255 154.5483 158.2605 182.7587 198.3837 214.9834 232.6263 297.8030 310.5885 322.6271 328.2084 362.1041 363.1420 382.2815 407.9075 426.0560 457.7747 467.5111 504.7669 507.4548 536.4643 557.8653 562.8774 602.3061 632.8387 640.1314 661.3361 672.8476 679.6100 699.6075 704.5498 728.5699 753.7666 762.1887 801.8847 805.9075 815.3180 861.3585 871.2584 902.4883 908.1797 912.5738 923.7160 961.2684 964.0048 983.1943 1011.4396 1018.5927 1026.6261 1048.2218 1096.9944 1123.3861 1124.4673 1130.8292 1153.4048 1172.8173 1202.3607 1219.6610 1239.0042 1254.8865 1279.2411 1287.3155 1302.0284 1328.7887 1345.9107 1352.5834 1356.8188 1373.2392 1380.3131 1416.6754 1440.4942 1447.2532 1455.5888 1484.5392 1496.6921 1520.3960 1548.9641 1558.4047 1579.2971 1591.8591 1625.2478 1639.6507 3013.5230 3108.6708 3129.7282 3137.0465 3148.4409 3153.0092 3158.1021 3170.6290 3229.5911 3260.0125 3496.9846 8.8674 6.4933 8.2177 9.4289 9.1234 10.3021 9.7240 6.1692 1.4964 2.1192 7.6787 4.5505 4.1683 10.1258 4.5578 5.1289 3.9535 9.5415 4.0730 3.6396 6.3761 9.0638 7.2986 8.1780 3.6332 7.5565 7.5063 3.6117 7.2174 4.9952 5.4367 5.4219 1.4444 4.6149 3.9360 6.6528 5.0156 7.5178 4.0355 6.9681 10.1294 6.4015 6.9671 5.1286 1.7134 2.6967 1.6284 7.8106 1.4470 8.9451 1.8540 6.3500 5.7050 1.3905 1.1046 1.3550 2.7446 1.2640 4.0775 1.9249 1.6520 1.3159 4.0055 1.8310 1.8136 1.9312 2.7518 2.4443 2.5915 2.1709 5.0160 2.0711 2.4617 9.2727 3.6330 7.2053 3.4434 3.7458 3.4970 1.6536 1.9288 1.0425 6.5700 1.3526 6.5607 7.1238 6.3327 7.1598 8.1004 7.5495 6.2276 1.0329 1.1021 1.1033 1.0945 1.0877 1.0888 1.0932 1.0978 1.0963 1.1030 1.0636 0.0020 0.0025 0.0053 0.0065 0.0139 0.0248 0.0438 0.0401 0.0159 0.0272 0.1081 0.0672 0.0820 0.2348 0.1241 0.1635 0.2066 0.5423 0.2498 0.2310 0.4926 0.7042 0.6284 0.8017 0.3886 0.9330 0.9666 0.5422 1.0950 0.8470 0.9969 1.0121 0.3087 1.0889 0.9503 1.7143 1.3379 2.0458 1.1637 2.0379 3.1679 2.1429 2.3847 1.9430 0.6557 1.0562 0.7118 3.4933 0.6944 4.3469 0.9097 3.1923 3.1060 0.7613 0.6291 0.8167 1.6778 0.7849 2.6397 1.3648 1.2283 0.9803 3.0179 1.4352 1.4698 1.6449 2.4118 2.2108 2.4044 2.0931 4.8975 2.0687 2.5610 9.8967 3.9161 7.8153 3.8259 4.2048 4.1351 2.0217 2.3802 1.3013 8.5310 1.7851 8.9354 10.0703 9.0615 10.5215 12.0939 11.7492 9.8645 5.5265 6.2752 6.3674 6.3461 6.3523 6.3772 6.4242 6.5025 6.7372 6.9064 7.6632 1.0169 2.3775 1.7226 2.9644 0.0249 0.4523 0.9535 6.2774 1.6157 4.0365 0.5273 0.8061 0.2003 3.1114 0.8690 9.5258 0.1232 0.4612 0.6170 0.0005 4.0645 8.1343 7.5902 1.1006 1.1911 0.7408 12.9971 4.2518 18.1892 4.7846 21.7939 1.0962 94.7338 93.5664 11.1138 28.6005 17.7908 27.7334 4.8685 0.5237 23.4402 22.7717 1.5618 1.5352 4.0776 78.7960 20.9489 26.9042 0.9863 14.2355 6.3491 0.2999 3.6346 11.2852 67.5579 0.0822 110.0067 34.0190 269.4343 142.0867 39.8083 1.1710 76.8804 14.8225 0.2651 228.2551 455.3433 13.3448 12.6061 54.9582 115.2114 7.7003 18.0706 73.3585 123.7359 54.6445 19.3800 36.4226 365.5487 66.9721 12.6206 16.5749 510.2784 17.7360 64.6726 33.8851 86.5260 458.8577 97.0506 360.2214 29.2670 26.3643 11.7838 14.2569 2.4325 2.9153 1.7047 1.7283 5.1631 0.9789 5.5653 43.1041 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.31 0.00 0.00 0.22 0.00 0.00 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