Gaussian 09 GINC-KIMIK2025 CBGUSER 000169160 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11495.inp" -scrdir="/scratch/" chk=000169160.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 11 15 5 10 22 8 9 23 5 6 7 8 9 16 17 10 11 18 19 20 21 12 13 14 24 14 25 26 27 28 29 1.3697 1.423 1.3639 1.3801 1.0109 1.4794 1.4782 1.0196 1.3777 1.4892 1.4205 1.486 1.5462 1.0966 1.0953 1.4003 1.4093 1.0963 1.095 1.0957 1.0978 1.3997 1.3994 1.3977 1.085 1.3932 1.0874 1.087 1.0946 1.0945 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 10 8 8 9 5 5 6 2 2 4 4 4 4 9 9 16 4 4 10 3 3 3 5 5 18 3 3 3 6 6 20 2 2 7 1 1 7 10 10 14 11 11 14 12 12 13 1 1 1 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 10 22 22 9 23 23 6 7 7 4 8 8 9 16 17 16 17 17 10 11 11 5 18 19 18 19 19 6 20 21 20 21 21 7 12 12 7 13 13 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 116.7561 109.4969 125.5364 124.9666 111.6558 108.9895 109.4746 120.8423 107.5497 131.6001 108.6304 126.0049 125.3501 110.3889 108.8948 110.7559 109.3237 109.4911 107.9366 106.8011 134.4726 118.7263 110.7044 109.5238 108.6727 109.5473 110.4583 107.8794 112.6833 108.9552 109.3022 108.8234 110.0654 106.8335 107.5208 129.958 122.5212 121.5966 119.1527 119.2507 117.6508 121.4218 120.9273 120.8071 119.917 119.2758 121.0438 119.3965 119.5597 110.1897 111.1883 108.3284 109.8556 108.6108 108.6019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 10 10 22 22 5 5 22 22 9 9 9 23 23 23 8 8 8 23 23 23 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 2 4 4 4 4 4 4 16 16 16 17 17 17 4 4 11 11 4 4 10 10 2 2 7 7 1 1 7 7 10 10 24 24 11 11 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 15 15 15 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 13 27 28 29 4 8 4 8 7 12 7 12 5 18 19 5 18 19 6 20 21 6 20 21 2 8 2 8 9 16 17 9 16 17 10 11 10 11 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 2 12 2 12 1 13 1 13 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 90.0026 -90.0332 68.4657 -53.5851 -172.8478 0.3031 178.9692 -179.5642 -0.898 -0.129 179.8536 179.7392 -0.2782 45.9926 -74.9063 167.4692 167.0562 46.1573 -71.4673 -63.0149 176.101 59.6953 176.2041 55.32 -61.0857 -179.4424 1.8806 -0.3527 -179.0297 -15.3984 104.6243 -136.833 165.7623 -74.215 44.3277 0.27 -179.6581 179.2248 -0.7033 164.8215 -74.2936 44.4033 -16.7283 104.1567 -137.1464 45.3014 166.2608 -76.9802 -74.4629 46.4966 163.2556 167.4833 -71.5573 45.2017 -0.0884 179.9275 179.8531 -0.131 -0.0163 -179.9805 -179.9379 0.098 -179.9079 0.0493 0.0724 -179.9704 -179.9768 -0.0447 -0.0117 179.9203 0.0184 179.9868 -179.9391 0.0294 -0.0479 179.9837 -179.9804 0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6588 LenP2D= 22488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.20D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00419 0.00775 0.00888 0.01457 0.01538 0.01741 0.01936 0.01987 0.02029 0.02074 0.02096 0.02104 0.02115 0.02141 0.02153 0.02274 0.02772 0.03657 0.04704 0.05273 0.05663 0.06178 0.07003 0.08036 0.08852 0.09126 0.09318 0.09546 0.10203 0.10639 0.11720 0.12328 0.15066 0.15889 0.16003 0.16008 0.16030 0.16040 0.16372 0.18424 0.19340 0.20388 0.22100 0.23499 0.23799 0.24314 0.24865 0.25285 0.25422 0.28025 0.32005 0.32774 0.33562 0.33932 0.34028 0.34095 0.34165 0.34222 0.34255 0.34300 0.34384 0.34526 0.35074 0.35151 0.35386 0.36240 0.37164 0.38980 0.40069 0.41621 0.43667 0.44649 0.45576 0.45865 0.45902 0.46200 0.47326 0.48351 0.50106 0.55373 RFO step: Lambda=-8.24277702D-08. 1 2 3 0.00135742 0.00000262 0.00000000 0.00000140 0.00000011 0.00000011 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 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 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 2.69019 2.78399 2.65467 2.64997 1.92279 2.80099 2.80705 1.93970 2.63142 2.85445 2.74144 2.84408 2.92548 2.09506 2.08960 2.72751 2.68746 2.12128 2.09643 2.08822 2.11413 2.66812 2.65932 2.66551 2.07030 2.69211 2.06939 2.07036 2.09419 2.09380 2.08127 1.98727 1.90353 2.19290 2.18675 1.99787 1.95386 1.96804 2.11880 1.86529 2.29882 1.91436 2.17724 2.19118 1.90154 1.93224 1.93316 1.89970 1.92417 1.87278 1.87393 2.35266 2.05625 1.88800 1.97605 1.89451 1.90413 1.93610 1.86561 1.92054 1.88330 1.96159 1.92214 1.89565 1.88023 1.86761 2.27112 2.14440 2.10241 2.08586 2.09416 2.04934 2.12415 2.10966 2.10631 2.07155 2.10521 2.11586 2.08716 2.08015 1.93386 1.94209 1.84859 1.90462 1.91723 1.91692 1.50512 -1.67830 1.05768 -1.06472 3.13603 0.00101 3.11352 3.14039 -0.03029 0.00508 -3.12547 -3.13430 0.01833 0.79391 -1.31855 2.89610 3.06136 0.94889 -1.11964 -1.17363 3.01189 0.94133 2.84912 0.75146 -1.31910 3.11253 0.00031 -0.00664 -3.11886 -0.31807 1.77046 -2.43745 2.79477 -1.39988 0.67540 0.00963 3.12129 -3.10632 0.00534 2.96167 -1.16500 0.88565 -0.21357 1.94294 -2.28960 0.85401 2.92801 -1.29998 -1.25459 0.81941 2.87461 2.97885 -1.23033 0.82487 -0.00903 3.12251 -3.12661 0.00494 -0.00763 -3.10720 3.10166 0.00209 3.11922 -0.01346 -0.00981 3.14070 -3.10386 0.02213 -0.00389 3.12210 0.00786 -3.13060 3.14062 0.00216 -0.00123 3.13724 -3.12692 0.01155 0.00007 0.00008 -0.00007 -0.00004 0.00000 -0.00005 -0.00004 -0.00004 0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 0.00039 -0.00011 -0.00013 -0.00002 -0.00008 0.00003 -0.00007 0.00002 0.00005 -0.00001 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 -0.00010 -0.00007 -0.00005 -0.00005 0.00003 -0.00006 -0.00004 -0.00001 -0.00001 -0.00005 -0.00002 -0.00008 -0.00014 -0.00002 -0.00048 0.00005 -0.00007 0.00003 -0.00024 0.00010 0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00013 -0.00010 0.00004 -0.00004 -0.00004 -0.00008 0.00003 0.00010 -0.00005 0.00016 -0.00012 0.00007 -0.00021 0.00011 -0.00001 -0.00004 0.00008 0.00005 0.00008 -0.00018 -0.00004 0.00017 -0.00009 0.00003 -0.00007 0.00004 0.00025 -0.00036 0.00012 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00005 -0.00005 -0.00004 0.00008 -0.00023 0.00001 -0.00007 0.00024 0.00002 0.00002 -0.00332 -0.00310 0.00278 0.00263 0.00264 -0.00002 -0.00011 0.00007 -0.00003 -0.00001 0.00046 -0.00009 0.00038 0.00044 0.00054 0.00049 0.00035 0.00046 0.00041 -0.00019 -0.00023 -0.00007 -0.00015 -0.00018 -0.00002 -0.00026 -0.00017 0.00003 0.00013 0.00042 0.00032 0.00039 0.00004 -0.00006 0.00001 -0.00004 -0.00021 0.00030 0.00013 -0.00021 -0.00043 -0.00037 -0.00032 -0.00054 -0.00048 -0.00018 -0.00008 -0.00010 -0.00011 0.00000 -0.00003 -0.00020 -0.00009 -0.00011 0.00003 -0.00040 0.00016 -0.00026 0.00069 0.00048 0.00051 0.00030 -0.00040 -0.00049 0.00013 0.00004 -0.00043 -0.00014 -0.00021 0.00008 -0.00003 -0.00005 0.00006 0.00004 0.00007 0.00009 -0.00022 -0.00020 -0.00007 0.00000 -0.00007 0.00001 0.00001 -0.00003 -0.00008 0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 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-0.00013 0.00020 0.00054 0.00070 0.00065 0.00042 0.00058 0.00053 -0.00010 -0.00014 -0.00005 0.00002 -0.00002 0.00007 -0.00007 0.00001 0.00011 0.00020 0.00044 0.00039 0.00048 0.00021 0.00015 0.00025 0.00008 -0.00021 0.00029 0.00000 -0.00045 -0.00067 -0.00069 -0.00055 -0.00077 -0.00079 -0.00033 -0.00011 -0.00024 -0.00034 -0.00012 -0.00025 -0.00032 -0.00010 -0.00023 -0.00023 -0.00054 -0.00001 -0.00031 0.00074 0.00084 0.00043 0.00053 -0.00055 -0.00037 -0.00017 0.00001 -0.00020 0.00001 -0.00029 -0.00008 0.00043 0.00014 0.00026 -0.00003 -0.00022 0.00007 -0.00043 -0.00014 2.69047 2.78438 2.65448 2.64985 1.92278 2.80088 2.80700 1.93963 2.63147 2.85450 2.74144 2.84406 2.92541 2.09503 2.08957 2.72749 2.68748 2.12122 2.09637 2.08820 2.11410 2.66814 2.65926 2.66546 2.07029 2.69209 2.06935 2.07034 2.09411 2.09364 2.08127 1.98686 1.90356 2.19288 2.18674 1.99767 1.95390 1.96805 2.11879 1.86527 2.29884 1.91437 2.17737 2.19105 1.90164 1.93224 1.93316 1.89961 1.92409 1.87285 1.87387 2.35284 2.05612 1.88808 1.97586 1.89469 1.90406 1.93606 1.86565 1.92061 1.88349 1.96144 1.92204 1.89573 1.88013 1.86766 2.27100 2.14447 2.10275 2.08543 2.09424 2.04935 2.12410 2.10970 2.10632 2.07150 2.10526 2.11581 2.08712 2.08024 1.93356 1.94213 1.84857 1.90484 1.91725 1.91696 1.50149 -1.68202 1.06140 -1.06110 3.13960 0.00075 3.11317 3.14056 -0.03021 0.00539 -3.12484 -3.13443 0.01853 0.79446 -1.31785 2.89675 3.06178 0.94947 -1.11911 -1.17373 3.01175 0.94128 2.84914 0.75144 -1.31903 3.11246 0.00032 -0.00653 -3.11867 -0.31763 1.77085 -2.43696 2.79498 -1.39973 0.67564 0.00971 3.12108 -3.10603 0.00534 2.96123 -1.16567 0.88496 -0.21412 1.94217 -2.29039 0.85368 2.92790 -1.30022 -1.25493 0.81930 2.87436 2.97853 -1.23043 0.82464 -0.00926 3.12198 -3.12662 0.00462 -0.00689 -3.10636 3.10209 0.00262 3.11867 -0.01383 -0.00997 3.14070 -3.10406 0.02214 -0.00418 3.12202 0.00829 -3.13046 3.14088 0.00213 -0.00145 3.13731 -3.12735 0.01141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000016 0.009199 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.308342e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 15 15 15 11 15 5 10 22 8 9 23 5 6 7 8 9 16 17 10 11 18 19 20 21 12 13 14 24 14 25 26 27 28 29 1.4236 1.4732 1.4048 1.4023 1.0175 1.4822 1.4854 1.0264 1.3925 1.5105 1.4507 1.505 1.5481 1.1087 1.1058 1.4433 1.4221 1.1225 1.1094 1.105 1.1187 1.4119 1.4073 1.4105 1.0956 1.4246 1.0951 1.0956 1.1082 1.108 1.1014 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 5 5 10 8 8 9 5 5 6 2 2 4 4 4 4 9 9 16 4 4 10 3 3 3 5 5 18 3 3 3 6 6 20 2 2 7 1 1 7 10 10 14 11 11 14 12 12 13 1 1 1 27 27 28 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 10 22 22 9 23 23 6 7 7 4 8 8 9 16 17 16 17 17 10 11 11 5 18 19 18 19 19 6 20 21 20 21 21 7 12 12 7 13 13 14 24 24 14 25 25 13 26 26 27 28 29 28 29 29 113.8622 109.0644 125.6438 125.2916 114.4698 111.9478 112.7602 121.3985 106.873 131.7128 109.6849 124.7466 125.5454 108.9501 110.7091 110.7619 108.8449 110.2469 107.3022 107.3684 134.7973 117.8147 108.1744 113.2195 108.5477 109.0988 110.9302 106.8918 110.0388 107.9052 112.391 110.1304 108.6125 107.7292 107.0063 130.1255 122.8652 120.4591 119.5111 119.9864 117.4187 121.7047 120.8746 120.6827 118.6913 120.6199 121.23 119.5857 119.184 110.802 111.2734 105.9164 109.1269 109.8491 109.8317 -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 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 15 15 11 11 11 10 10 22 22 5 5 22 22 9 9 9 23 23 23 8 8 8 23 23 23 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 2 4 4 4 4 4 4 16 16 16 17 17 17 4 4 11 11 4 4 10 10 2 2 7 7 1 1 7 7 10 10 24 24 11 11 25 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 11 11 15 15 15 5 5 5 5 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 13 27 28 29 4 8 4 8 7 12 7 12 5 18 19 5 18 19 6 20 21 6 20 21 2 8 2 8 9 16 17 9 16 17 10 11 10 11 3 18 19 3 18 19 3 20 21 3 20 21 3 20 21 2 12 2 12 1 13 1 13 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 86.2368 -96.1593 60.6007 -61.004 179.6811 0.0579 178.3916 179.9308 -1.7355 0.2913 -179.0763 -179.5822 1.0502 45.4879 -75.5475 165.9344 175.403 54.3676 -64.1505 -67.2442 172.5687 53.9341 163.2428 43.0557 -75.5789 178.3349 0.0176 -0.3803 -178.6976 -18.2242 101.4398 -139.6554 160.1286 -80.2074 38.6974 0.5518 178.8366 -177.9791 0.3058 169.6914 -66.7493 50.744 -12.2369 111.3224 -131.1843 48.931 167.7628 -74.4831 -71.883 46.9489 164.7029 170.6754 -70.4928 47.2613 -0.5175 178.9068 -179.1415 0.2828 -0.437 -178.0294 177.7122 0.1197 178.7181 -0.7714 -0.5618 179.9487 -177.8382 1.268 -0.2228 178.8833 0.4503 -179.3702 179.9443 0.1237 -0.0708 179.7505 -179.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666474 0.000000 5.685245 3.739033 0.000000 3.125859 2.226836 2.841468 0.000000 4.419312 1.363866 2.439565 1.377721 0.000000 3.301151 3.640123 2.517615 1.489228 2.493927 0.000000 2.425919 2.242616 4.227851 1.420481 2.257454 2.654155 0.000000 5.666541 2.539929 1.479426 2.544684 1.486021 3.001999 3.700345 0.000000 4.816519 4.117377 1.478154 2.492574 2.769492 1.546188 3.878165 2.446967 0.000000 3.684328 1.380137 4.629002 2.264638 2.240843 3.733801 1.400321 3.680316 4.655026 0.000000 1.369707 3.567708 5.422804 2.609395 3.653719 3.398292 1.409329 5.064953 4.835441 2.417467 0.000000 4.199985 2.518938 6.016866 3.608701 3.610911 5.034311 2.455071 5.002943 6.038828 1.399664 2.830704 0.000000 2.387852 4.128241 6.636338 3.811918 4.607393 4.770602 2.423191 6.084305 6.165074 2.766154 1.399389 2.429639 0.000000 3.668074 3.726136 6.881645 4.191906 4.588560 5.434051 2.801750 6.056809 6.664997 2.393449 2.428224 1.397749 1.393194 0.000000 1.422957 5.375754 5.972258 3.749418 5.030249 3.668691 3.257446 6.168991 5.186665 4.482032 2.378191 5.004468 3.218187 4.460401 0.000000 3.347130 4.171606 2.884544 2.116117 3.098575 1.096577 3.061848 3.572088 2.171470 4.179673 3.611273 5.410686 4.964164 5.710926 3.264735 0.000000 2.894614 4.306180 3.440072 2.138575 3.300142 1.095270 2.928458 3.897820 2.172652 4.164833 3.305597 5.344267 4.682964 5.530909 3.441957 1.772529 0.000000 6.190014 2.952027 2.115371 3.149649 2.121425 3.576127 4.226605 1.096346 2.816762 4.117203 5.573361 5.370979 6.545993 6.459944 6.868975 4.342390 4.274879 0.000000 6.419314 2.790002 2.103585 3.333535 2.131856 3.896109 4.329402 1.095011 3.374747 4.061857 5.714267 5.267983 6.618580 6.431637 6.807758 4.269991 4.872050 1.771489 0.000000 5.306833 5.166328 2.106619 3.418544 3.813346 2.164406 4.755585 3.387109 1.095747 5.648085 5.556429 7.019643 6.932741 7.555870 5.480760 2.405865 2.568118 3.755814 4.191493 0.000000 5.137048 4.297440 2.112545 2.885316 3.049791 2.181870 4.166268 2.687761 1.097788 4.858215 5.116365 6.202156 6.393420 6.848090 5.746981 3.066280 2.421818 2.615814 3.722230 1.761391 0.000000 5.642166 1.010928 4.227441 3.201347 2.117745 4.557320 3.217373 2.850422 4.834833 2.127428 4.484014 2.868834 4.869099 4.224367 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13215 0.85961 0.92932 0.89018 1.38020 1.00327 1.10626 0.48626 0.17235 0.32337 1.15905 0.83113 0.82486 0.72000 0.98656 1.00352 1.16785 0.12518 0.16869 0.45842 1.15939 0.83096 0.83917 0.76534 0.93503 0.90291 1.19856 0.12470 0.06978 0.43704 1.17419 0.81385 0.74127 0.37578 0.89882 0.90887 0.84828 -0.09723 -0.03062 0.22735 1.17423 0.81397 0.75401 0.29191 0.89671 0.87499 0.84730 -0.08201 0.04568 0.22409 1.17419 0.81417 0.72422 0.62550 0.86455 0.90383 0.93606 0.04795 0.18003 0.18935 1.17418 0.81371 0.74962 0.40336 0.93186 0.91585 0.83429 -0.01340 -0.03919 0.23190 1.17422 0.81420 0.72919 0.63780 0.88263 0.85115 0.94742 0.15067 0.11625 0.20728 1.17431 0.81422 0.73053 0.63668 0.88785 0.86710 0.88436 0.14755 0.13441 0.18926 1.17425 0.81386 0.76079 0.26468 0.86769 0.92259 0.84175 -0.05244 -0.04665 0.20012 1.17434 0.81382 0.76656 0.31397 0.96105 0.77635 0.83086 -0.01339 -0.01467 0.19286 1.17428 0.81414 0.74312 0.52829 0.91082 0.93547 0.80794 0.04833 0.19433 0.26111 1.17431 0.81403 0.74829 0.53136 0.92596 0.92591 0.79827 0.14991 0.08235 0.26771 1.17436 0.81414 0.75315 0.50568 0.93348 0.91969 0.77719 0.08059 -0.02345 0.25077 1.17431 0.81430 0.74885 0.66641 0.97359 0.89873 0.78778 0.19418 0.16702 0.10454 0.51752 0.26677 0.51444 0.25488 0.51975 0.26952 0.51907 0.24903 0.52063 0.25578 0.52158 0.28191 0.49786 0.20381 0.51495 0.22192 0.52059 0.24625 0.51660 0.24213 0.52029 0.25594 0.51934 0.26309 0.51916 0.26541 0.51806 0.25240 -2.1901 -1.8765 0.5585 2.9377 -78.0011 -73.7822 -93.8199 3.4650 7.2335 2.1477 3.8667 8.0855 -11.9522 3.4650 7.2335 2.1477 -12.8318 -31.6970 -4.7345 -1.9441 -12.8365 -13.4115 2.9819 -0.7110 15.1948 10.7841 -2368.7889 -1159.2672 -186.5250 8.6737 42.2750 16.3453 2.6861 -8.8378 -9.0245 -629.4499 -529.3245 -262.1140 -4.3231 10.4596 11.7307 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 0 188.1411999999999 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755210 0.000000 5.694917 3.765111 0.000000 3.172138 2.286985 2.803433 0.000000 4.477495 1.404788 2.419436 1.392487 0.000000 3.341532 3.722589 2.485766 1.510510 2.532255 0.000000 2.470154 2.287713 4.223700 1.450708 2.283909 2.702291 0.000000 5.745041 2.578475 1.482220 2.576976 1.505022 3.055072 3.748866 0.000000 4.833452 4.163689 1.485428 2.489380 2.784080 1.548095 3.894966 2.495485 0.000000 3.768689 1.402306 4.659310 2.331925 2.286216 3.821834 1.443338 3.736907 4.702234 0.000000 1.423586 3.617888 5.435515 2.652241 3.693914 3.459870 1.422142 5.129419 4.864847 2.453831 0.000000 4.296895 2.551849 6.063361 3.686478 3.670661 5.132427 2.507681 5.071978 6.091830 1.411909 2.874027 0.000000 2.445532 4.181331 6.663248 3.867961 4.659574 4.841576 2.450172 6.156782 6.197633 2.799556 1.407254 2.470379 0.000000 3.756222 3.767507 6.923630 4.263921 4.646934 5.525570 2.844994 6.129970 6.710836 2.411896 2.460866 1.410528 1.424602 0.000000 1.473222 5.416790 5.918627 3.723296 5.021784 3.636726 3.257512 6.174120 5.166455 4.536403 2.427719 5.100749 3.320871 4.581038 0.000000 3.486563 4.285797 2.823270 2.166830 3.143819 1.108660 3.176595 3.593468 2.175889 4.328319 3.765563 5.585985 5.136635 5.898502 3.309634 0.000000 2.861918 4.391368 3.439967 2.165304 3.355781 1.105769 2.952666 3.987785 2.191835 4.236650 3.321853 5.416005 4.702632 5.581564 3.351858 1.783552 0.000000 6.317367 2.938646 2.183806 3.236527 2.151914 3.715661 4.298508 1.122534 2.940729 4.145806 5.664636 5.392519 6.619231 6.502393 6.937517 4.445362 4.470832 0.000000 6.488359 2.862355 2.115141 3.354427 2.165345 3.920710 4.378375 1.109384 3.420125 4.139464 5.775621 5.369428 6.702765 6.530211 6.779066 4.242238 4.934710 1.792905 0.000000 5.369933 5.233707 2.106399 3.444694 3.841677 2.189800 4.811799 3.418827 1.105040 5.730226 5.635007 7.111612 7.015291 7.648707 5.516297 2.432942 2.602876 3.855495 4.212663 0.000000 5.073886 4.283468 2.173511 2.845001 3.035803 2.180308 4.110614 2.761392 1.118747 4.823042 5.058971 6.156908 6.322283 6.784885 5.678398 3.081138 2.437541 2.776903 3.816031 1.796006 0.000000 5.740962 1.017495 4.263530 3.264351 2.162091 4.641578 3.272066 2.884928 4.883800 2.156487 4.543934 2.910805 4.934909 4.276470 6.393693 5.190328 5.351101 3.050508 2.880993 5.949399 4.949462 0.000000 6.670057 4.611259 1.026447 3.819622 3.334480 3.386731 5.239273 2.094724 2.107092 5.611384 6.453144 7.003698 7.681959 7.914526 6.863495 3.658413 4.254387 2.480950 2.462175 2.342133 2.609267 4.972621 0.000000 5.392325 2.894832 6.627395 4.523866 4.218129 6.016881 3.503771 5.468203 6.828729 2.195352 3.969574 1.095556 3.465603 2.185365 6.167823 6.486814 6.378347 5.686142 5.613486 7.883693 6.855256 2.865370 7.502818 0.000000 2.649003 5.273982 7.584616 4.789488 5.693405 5.580428 3.434483 7.177774 7.000711 3.894526 2.158526 3.461213 1.095074 2.194964 3.404312 5.801395 5.288137 7.644908 7.750912 7.735985 7.119885 6.027002 8.603784 4.370000 0.000000 4.623722 4.698819 7.995612 5.357727 5.683901 6.615561 3.940347 7.147190 7.801476 3.410999 3.443947 2.171606 2.179892 1.095590 5.399686 6.970286 6.635377 7.477323 7.495415 8.741674 7.847113 5.068904 8.978747 2.513677 2.516658 0.000000 2.134972 5.797176 6.738949 4.437867 5.623665 4.588815 3.715412 6.862755 6.127432 4.779106 2.722260 5.078580 3.173604 4.378373 1.108199 4.218736 4.402720 7.659300 7.360221 6.526765 6.660247 6.712204 7.705035 6.094692 3.066035 5.040996 0.000000 2.140676 4.976452 5.098339 3.206988 4.427515 3.025010 3.075186 5.446022 4.502966 4.330115 2.732353 5.109111 3.813135 4.874187 1.107991 2.461755 3.041914 6.313088 5.967353 4.822692 5.185185 5.936047 6.020045 6.129619 4.148079 5.786451 1.805659 0.000000 2.067196 6.352507 6.414502 4.463704 5.820601 4.046486 4.175111 6.858723 5.488316 5.524946 3.332020 6.120524 4.206496 5.544604 1.101363 3.671338 3.550658 7.590879 7.529188 5.651228 5.973837 7.350451 7.293835 7.201442 4.118559 6.323902 1.808301 1.807937 0.000000 0.9757864 0.4950550 0.3420707 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 35868 LenC2= 6574 LenP2D= 22381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.267003853748 -649.334327636277 -0.067323782529 -649.483107903160 -0.148780266883 -649.494848856531 -0.011740953371 -649.511865265169 -0.017016408638 -649.513384976159 -0.001519710990 -649.513460699556 -0.000075723397 -649.513476856484 -0.000016156928 -649.513443591740 0.000033264744 -649.513443735482 -0.000000143742 -649.513444039306 -0.000000303825 -649.513444170666 -0.000000131359 -649.513444183488 -0.000000012822 -649.513444183910 -0.000000000423 -649.513444183949 -0.000000000039 -649.513444183952 -0.000000000003 -649.513444184 16 6.473354171090e+02 -3.490927555506e+03 1.205341146029e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.61664442e-01 -7.38263030e-01 2.19740969e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 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 1 1 1 -0.007333433 0.022137757 -0.028904139 0.003945325 -0.032596225 0.003566620 0.009217285 0.003602572 0.008767675 -0.014713170 0.013564490 -0.002184334 -0.016392475 0.017054466 -0.001649818 -0.006996835 0.000234284 -0.000454835 0.004010610 0.022213331 -0.001283813 -0.004147795 0.000314120 0.004534861 0.002417808 0.005084445 0.002377162 0.015840976 -0.022603477 0.000615958 0.010154999 -0.019022058 0.004411387 0.000237150 -0.008339636 0.001086560 0.003586401 0.014982895 -0.001372070 0.004966111 -0.018353626 0.001121659 0.000327850 0.010153668 0.012116785 -0.000979530 0.006778851 0.005399202 0.001730225 0.005371807 -0.003850409 -0.002172902 -0.010386481 -0.012786206 -0.003185300 -0.006124278 0.005650478 -0.004364010 0.004451603 0.002452244 0.003591534 -0.000264490 -0.014791907 -0.000515593 -0.005973796 0.000850144 -0.009209860 0.000190027 0.002874089 0.001037934 -0.007342793 0.000843388 0.002771233 0.005502621 -0.001076043 0.005272722 -0.002623649 -0.000054816 0.007389506 -0.000396288 0.007561797 -0.005629454 -0.002486729 0.007849473 -0.000857309 0.004876588 -0.003671094 0.032596225 0.009396320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.526942433398 -649.526968991504 -0.000026558106 -649.526968467600 0.000000523905 -649.526969373410 -0.000000905811 -649.526969402317 -0.000000028906 -649.526969409838 -0.000000007521 -649.526969410138 -0.000000000300 -649.526969410147 -0.000000000009 -649.526969410157 -0.000000000010 -649.526969410 9 6.463008008770e+02 -3.464552344578e+03 1.192872133626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.760933 -14.036096 -13.982530 -9.942460 -9.935566 -9.932044 -9.931872 -9.929128 -9.917911 -9.897225 -9.895462 -9.894544 -9.889669 -9.888267 -9.886706 -0.934704 -0.891930 -0.825854 -0.754052 -0.717124 -0.682052 -0.663130 -0.658771 -0.614511 -0.591504 -0.556768 -0.545008 -0.518740 -0.489384 -0.472029 -0.455911 -0.418829 -0.416093 -0.410035 -0.403288 -0.396390 -0.389121 -0.382846 -0.372235 -0.360495 -0.355104 -0.353660 -0.326821 -0.320490 -0.317378 -0.297890 -0.297179 -0.285012 -0.267086 -0.226204 -0.205290 -0.191576 -0.167500 -0.164765 -0.032491 -0.004150 0.035529 0.050489 0.057043 0.068870 0.095890 0.099555 0.111738 0.118659 0.125547 0.136267 0.143881 0.146048 0.150593 0.156639 0.159687 0.170546 0.175992 0.187130 0.192769 0.195752 0.201700 0.203051 0.211956 0.221142 0.228775 0.238818 0.245502 0.255498 0.261436 0.272956 0.284822 0.295567 0.299122 0.314202 0.317535 0.326746 0.332689 0.348976 0.354971 0.360737 0.365687 0.369083 0.370040 0.385642 0.390086 0.396876 0.408608 0.414792 0.425792 0.431131 0.435685 0.447079 0.459659 0.463251 0.502278 0.510430 0.515268 0.532679 0.562535 0.571569 0.583325 0.587058 0.600124 0.607676 0.615965 0.618384 0.637533 0.669345 0.694921 0.725541 0.750482 0.813299 0.818898 0.824537 0.845222 0.857653 0.880345 0.882102 0.902509 0.927202 0.931667 0.938856 0.961186 0.975787 0.997529 1.001582 1.034573 1.054944 1.074329 1.099695 1.115270 1.121253 1.132789 1.152596 1.165993 1.173732 1.191077 1.214325 1.243978 1.260720 1.286181 1.308224 1.414563 1.449054 1.490015 1.521779 1.757150 22.322627 22.508569 22.532749 22.572774 22.588847 22.604389 22.621710 22.675738 22.685891 22.701350 22.782208 22.829186 31.490039 31.526293 41.574541 29.117645 22.045051 22.049810 15.955754 15.958278 15.958679 15.954043 15.954602 15.959402 15.955276 15.951700 15.956666 15.953453 15.956711 15.954697 2.507915 1.810759 1.732556 1.593725 1.618479 1.566332 1.622607 1.691777 1.599222 1.560632 1.522829 1.591849 1.537131 1.490652 1.439888 1.396626 1.236082 1.357600 1.234079 1.461063 1.255204 1.256340 1.318994 1.269095 1.260639 1.212430 1.313419 1.389935 1.310726 1.340200 1.452950 1.414382 1.442374 1.571059 1.395119 2.281822 1.332325 1.624906 1.454910 1.547789 1.589080 1.566152 1.365501 1.680193 1.334364 1.218273 1.310501 1.224771 1.394422 1.554857 1.285464 1.142233 1.416268 1.381210 1.179362 1.135993 1.518060 1.440919 1.274797 1.154224 1.501207 1.524595 1.510400 1.653152 1.662348 1.619419 1.297890 1.561635 1.370195 1.482173 1.329466 1.419738 1.651923 1.415081 1.977176 1.404776 2.139532 1.803669 1.762465 1.481916 2.222655 1.900883 2.026140 1.934990 1.540080 1.504762 1.727909 2.204599 1.992073 1.602582 1.807004 1.776226 2.150750 2.302282 2.054553 2.056688 2.369317 1.645945 2.405035 2.115206 2.141399 1.870295 2.001956 2.489791 2.307193 2.086597 2.240819 2.773691 2.168572 2.954661 2.456558 2.731564 2.364582 2.479992 2.718737 2.839576 2.466228 2.843626 2.764830 2.751297 2.981000 2.795397 2.917157 2.991629 2.942496 2.868220 2.886648 2.783208 2.619006 2.682545 2.711682 2.601095 2.756693 2.706427 2.743254 2.746057 2.933831 2.745535 2.735363 2.722007 2.703998 3.158746 2.973555 3.049851 2.954243 3.596836 3.468109 5.386180 57.409039 57.411572 57.392069 57.404684 57.412196 57.408151 57.394465 57.396690 57.389911 57.398326 57.390908 57.388489 80.073307 80.071900 105.841612 6.463008008770D+02 PT1946.100S Fri Sep 8 04:42:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H H -0.282966 -0.445262 -0.262891 0.139444 0.159099 -0.459850 -0.002192 -0.510816 -0.466269 0.253359 0.198242 -0.417841 -0.418088 -0.185594 -0.529702 0.215710 0.230675 0.210735 0.231903 0.223591 0.196513 0.298326 0.263136 0.233161 0.241261 0.223772 0.217569 0.215430 0.229544 0.00000 -9.93204 -9.93187 -9.92913 -9.91791 -9.89723 -9.89546 -9.89454 -9.88967 -9.88827 -9.88671 -0.93470 -0.89193 -0.82585 -0.75405 -0.71712 -0.68205 -0.66313 -0.65877 -0.61451 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1.09970 1.11527 1.12125 1.13279 1.15260 1.16599 1.17373 1.19108 1.21432 1.24398 1.26072 1.28618 1.30822 1.41456 1.44905 1.49002 1.52178 1.75715 22.32263 22.50857 22.53275 22.57277 22.58885 22.60439 22.62171 22.67574 22.68589 22.70135 22.78221 22.82919 31.49004 31.52629 41.57454 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76093 -14.03610 -13.98253 -9.94246 -9.93557 -9.93204 -9.93187 -9.92913 -9.91791 -9.89723 -9.89546 -9.89454 -9.88967 -9.88827 -9.88671 -0.93470 -0.89193 -0.82585 -0.75405 -0.71712 -0.68205 -0.66313 -0.65877 -0.61451 -0.59150 -0.55677 -0.54501 -0.51874 -0.48938 -0.47203 -0.45591 -0.41883 -0.41609 -0.41003 -0.40329 -0.39639 -0.38912 -0.38285 -0.37223 -0.36050 -0.35510 -0.35366 -0.32682 -0.32049 -0.31738 -0.29789 -0.29718 -0.28501 -0.26709 -0.22620 -0.20529 -0.19158 -0.16750 -0.16477 -0.03249 -0.00415 0.03553 0.05049 0.05704 0.06887 0.09589 0.09955 0.11174 0.11866 0.12555 0.13627 0.14388 0.14605 0.15059 0.15664 0.15969 0.17055 0.17599 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-9.98811001e-01 -7.64009828e-01 3.53041156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5387 -1.9419 0.8973 3.3198 -76.9733 -73.8990 -93.9029 2.4555 5.5227 2.3693 4.6184 7.6927 -12.3112 2.4555 5.5227 2.3693 -21.8157 -33.6713 -3.0723 -3.4214 -12.7161 -6.7805 0.8803 -0.0248 15.8704 12.0097 -2366.6588 -1195.2597 -196.4236 2.0086 8.4231 23.0252 3.8933 -3.6380 -9.7956 -640.4186 -529.9244 -271.8873 -3.9553 13.5212 16.9074 0 -649.5269694 8.582E-9 3.385E-5 3.4336986,5.7193423,-9.1530409,1.8256267,4.1060083,1.7615062 C01 [X(C12H14N2O1)] -0.998811 -0.7640098 0.3530412 @ 0.000056954 0.000035106 -0.000095691 -0.000000083 0.000081393 0.000020947 -0.000027958 -0.000036894 -0.000070744 0.000011826 0.000011643 -0.000016036 0.000046314 -0.000129901 0.000000018 0.000003038 0.000028891 -0.000008185 -0.000009737 -0.000001295 0.000005848 -0.000020442 0.000079560 0.000032967 -0.000002027 -0.000029657 0.000058488 -0.000044478 0.000006190 -0.000007599 -0.000042707 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GINC-KIMIK2025 CBGUSER 000169160 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12138.inp" -scrdir="/scratch/" chk=000169160-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 000169160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000149 0.000040 0.014924 0.004280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.728515e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.8524666929 178 416 178 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755210 0.000000 5.694917 3.765110 0.000000 3.172139 2.286984 2.803434 0.000000 4.477495 1.404788 2.419436 1.392487 0.000000 3.341532 3.722588 2.485766 1.510510 2.532254 0.000000 2.470154 2.287713 4.223700 1.450708 2.283909 2.702290 0.000000 5.745041 2.578475 1.482219 2.576975 1.505023 3.055071 3.748867 0.000000 4.833452 4.163689 1.485429 2.489381 2.784081 1.548096 3.894967 2.495485 0.000000 3.768689 1.402306 4.659310 2.331925 2.286215 3.821833 1.443338 3.736907 4.702234 0.000000 1.423586 3.617888 5.435516 2.652242 3.693914 3.459870 1.422142 5.129419 4.864848 2.453831 0.000000 4.296894 2.551849 6.063361 3.686478 3.670661 5.132426 2.507680 5.071978 6.091831 1.411909 2.874027 0.000000 2.445531 4.181331 6.663248 3.867960 4.659573 4.841575 2.450171 6.156782 6.197632 2.799556 1.407253 2.470379 0.000000 3.756222 3.767507 6.923630 4.263920 4.646933 5.525569 2.844994 6.129970 6.710837 2.411896 2.460866 1.410528 1.424603 0.000000 1.473221 5.416790 5.918627 3.723296 5.021783 3.636726 3.257511 6.174120 5.166455 4.536403 2.427719 5.100749 3.320870 4.581038 0.000000 3.486563 4.285797 2.823270 2.166830 3.143819 1.108660 3.176595 3.593467 2.175889 4.328319 3.765563 5.585985 5.136634 5.898502 3.309634 0.000000 2.861919 4.391367 3.439967 2.165304 3.355781 1.105769 2.952667 3.987784 2.191835 4.236650 3.321853 5.416005 4.702632 5.581564 3.351858 1.783552 0.000000 6.317367 2.938646 2.183806 3.236526 2.151913 3.715660 4.298508 1.122533 2.940729 4.145805 5.664636 5.392519 6.619231 6.502392 6.937516 4.445362 4.470832 0.000000 6.488359 2.862355 2.115141 3.354428 2.165346 3.920710 4.378375 1.109384 3.420125 4.139464 5.775621 5.369429 6.702766 6.530211 6.779067 4.242237 4.934710 1.792905 0.000000 5.369934 5.233707 2.106400 3.444695 3.841678 2.189800 4.811800 3.418827 1.105040 5.730226 5.635007 7.111612 7.015291 7.648707 5.516296 2.432942 2.602875 3.855496 4.212664 0.000000 5.073886 4.283468 2.173512 2.845002 3.035803 2.180309 4.110615 2.761392 1.118748 4.823043 5.058972 6.156908 6.322283 6.784885 5.678398 3.081138 2.437541 2.776903 3.816031 1.796006 0.000000 5.740962 1.017496 4.263530 3.264351 2.162091 4.641578 3.272066 2.884928 4.883800 2.156487 4.543934 2.910806 4.934909 4.276470 6.393693 5.190328 5.351102 3.050508 2.880993 5.949399 4.949463 0.000000 6.670057 4.611259 1.026448 3.819622 3.334481 3.386732 5.239274 2.094724 2.107092 5.611385 6.453145 7.003698 7.681959 7.914526 6.863496 3.658414 4.254387 2.480950 2.462175 2.342134 2.609267 4.972621 0.000000 5.392325 2.894833 6.627395 4.523866 4.218129 6.016881 3.503771 5.468203 6.828729 2.195352 3.969574 1.095556 3.465604 2.185365 6.167823 6.486814 6.378347 5.686141 5.613486 7.883693 6.855257 2.865370 7.502818 0.000000 2.649002 5.273982 7.584616 4.789488 5.693405 5.580427 3.434482 7.177774 7.000711 3.894526 2.158525 3.461213 1.095074 2.194965 3.404312 5.801395 5.288137 7.644907 7.750913 7.735985 7.119885 6.027003 8.603785 4.370000 0.000000 4.623722 4.698818 7.995612 5.357726 5.683900 6.615561 3.940346 7.147190 7.801476 3.410998 3.443946 2.171606 2.179893 1.095589 5.399686 6.970285 6.635377 7.477323 7.495415 8.741674 7.847113 5.068904 8.978747 2.513676 2.516659 0.000000 2.134972 5.797176 6.738949 4.437867 5.623665 4.588815 3.715412 6.862755 6.127432 4.779106 2.722260 5.078580 3.173604 4.378373 1.108200 4.218736 4.402720 7.659300 7.360222 6.526765 6.660248 6.712205 7.705036 6.094692 3.066036 5.040996 0.000000 2.140676 4.976452 5.098339 3.206988 4.427514 3.025009 3.075185 5.446022 4.502966 4.330114 2.732353 5.109110 3.813134 4.874187 1.107991 2.461755 3.041914 6.313087 5.967353 4.822692 5.185185 5.936046 6.020046 6.129618 4.148078 5.786450 1.805659 0.000000 2.067196 6.352506 6.414502 4.463704 5.820600 4.046485 4.175111 6.858723 5.488316 5.524945 3.332020 6.120523 4.206495 5.544603 1.101362 3.671338 3.550657 7.590879 7.529188 5.651228 5.973837 7.350451 7.293836 7.201442 4.118558 6.323901 1.808301 1.807937 0.000000 C12H14N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,14,12,13,6,9,8,4,10,5,11,7,3,2,1/CRV:2.3,3.3,4.3,8.3,9.3,10.3,11.3,12.3/rA:29ONNC3C3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s3s5;s3s6;s2s7;s1s7;s10;s11;s12s13;s1;s6;s6;s8;s8;s9;s9;s2;s3;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9757865 0.4950550 0.3420707 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= 7021 NPrTT= 35868 LenC2= 6574 LenP2D= 22381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.62D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 175 175 175 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.302240865994 -649.356200145717 -0.053959279723 -649.492770560945 -0.136570415228 -649.508455171387 -0.015684610442 -649.525205112274 -0.016749940887 -649.526997098638 -0.001791986363 -649.527067767351 -0.000070668714 -649.527084205445 -0.000016438094 -649.527085266127 -0.000001060682 -649.526971065963 0.000114200164 -649.526971491223 -0.000000425259 -649.526971416764 0.000000074458 -649.526971575043 -0.000000158278 -649.526971580861 -0.000000005818 -649.526971581151 -0.000000000290 -649.526971581236 -0.000000000085 -649.526971581222 0.000000000014 -649.526971581245 -0.000000000023 -649.526971581 18 6.463007774976e+02 -3.464552325307e+03 1.192872109535e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 4.00D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 9.75D+01 1.68D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 4.74D-01 6.31D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 1.58D-04 1.02D-03. 54 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 1.40D-08 9.63D-06. 6 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 9.04D-13 6.79D-08. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 6.35D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 410 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.608 -1.291 159.760 -3.364 -3.151 79.386 354.299 15.164 311.566 -15.931 -16.281 132.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1617.900S Fri Sep 8 04:49:50 2017 -18.76094 -14.03610 -13.98253 -9.94246 -9.93557 -9.93204 -9.93187 -9.92913 -9.91791 -9.89723 -9.89546 -9.89455 -9.88967 -9.88827 -9.88671 -0.93471 -0.89193 -0.82585 -0.75405 -0.71712 -0.68205 -0.66313 -0.65877 -0.61451 -0.59150 -0.55677 -0.54501 -0.51874 -0.48938 -0.47203 -0.45591 -0.41883 -0.41609 -0.41003 -0.40329 -0.39639 -0.38912 -0.38285 -0.37224 -0.36050 -0.35510 -0.35366 -0.32682 -0.32049 -0.31738 -0.29789 -0.29718 -0.28501 -0.26709 -0.22620 -0.20529 -0.19158 -0.16750 -0.16477 -0.03249 -0.00415 0.03553 0.05049 0.05704 0.06887 0.09589 0.09956 0.11174 0.11866 0.12555 0.13627 0.14388 0.14605 0.15059 0.15664 0.15969 0.17055 0.17599 0.18713 0.19277 0.19575 0.20170 0.20305 0.21196 0.22114 0.22878 0.23882 0.24550 0.25550 0.26144 0.27295 0.28481 0.29556 0.29912 0.31420 0.31753 0.32675 0.33269 0.34898 0.35496 0.36073 0.36569 0.36908 0.37004 0.38564 0.39008 0.39688 0.40860 0.41478 0.42579 0.43113 0.43569 0.44708 0.45966 0.46325 0.50228 0.51043 0.51527 0.53268 0.56253 0.57157 0.58332 0.58706 0.60012 0.60768 0.61596 0.61838 0.63753 0.66934 0.69492 0.72554 0.75048 0.81330 0.81890 0.82454 0.84522 0.85765 0.88034 0.88210 0.90251 0.92720 0.93167 0.93885 0.96118 0.97578 0.99753 1.00158 1.03456 1.05494 1.07432 1.09970 1.11526 1.12125 1.13279 1.15260 1.16598 1.17373 1.19108 1.21432 1.24398 1.26072 1.28617 1.30822 1.41456 1.44906 1.49002 1.52178 1.75715 22.32263 22.50857 22.53275 22.57277 22.58885 22.60439 22.62171 22.67574 22.68589 22.70135 22.78221 22.82919 31.49004 31.52629 41.57454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O 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 H H H -0.302044 -0.481119 -0.299834 0.161553 0.175938 -0.447558 0.014705 -0.485281 -0.448145 0.256842 0.168352 -0.399796 -0.399340 -0.190442 -0.517915 0.210950 0.230217 0.199944 0.227606 0.215546 0.193888 0.297163 0.268533 0.229137 0.238172 0.218808 0.217248 0.219121 0.227752 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 O N N C C C C C C C C C C C C -0.302044 -0.183956 -0.031301 0.161553 0.175938 -0.006391 0.014705 -0.057731 -0.038711 0.256842 0.168352 -0.170659 -0.161169 0.028366 0.146207 0.00000 -1.00969649e+00 -7.39477804e-01 3.73583246e-01 1.95607758e+02 -1.29107234e+00 1.59760473e+02 -3.36372181e+00 -3.15129459e+00 7.93860561e+01 -9.4039 -7.2749 0.0004 0.0009 0.0009 7.0415 47.7150 76.6599 89.9056 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7112 76.6537 89.8977 141.4490 150.1282 176.5940 179.8536 272.3654 276.0548 319.8972 332.6949 349.0626 378.2170 454.6053 480.8042 490.1898 539.6077 542.1460 557.5421 590.6159 631.1388 640.0798 661.4068 723.9967 740.2901 753.7400 788.6219 855.9548 874.2917 902.2267 926.8186 945.2149 964.3333 996.3881 1000.1009 1037.1744 1057.1566 1062.8453 1110.5958 1139.7629 1148.5793 1155.3929 1169.4332 1176.5412 1190.2259 1211.2556 1231.2028 1239.4071 1275.6482 1291.9124 1318.5599 1344.4774 1383.4528 1401.1107 1429.1794 1433.5108 1449.1438 1454.4759 1458.7051 1465.5230 1470.1836 1473.5263 1478.2578 1491.4852 1575.3412 1601.1554 1630.5597 2816.7768 2870.0845 2951.5215 2970.4786 2977.3501 3037.2850 3041.3778 3043.9206 3108.1396 3127.4434 3144.7079 3163.3970 3473.4851 3607.0243 3.0302 3.3982 3.2728 1.8671 2.8624 1.6759 2.8763 3.4026 2.8955 3.0405 3.3317 4.3248 5.0525 2.3796 1.1939 5.1218 3.3393 3.5801 3.0936 4.2568 4.2156 4.3867 3.3354 2.2586 1.9830 3.7770 2.8803 3.0957 1.4250 2.2632 6.6289 1.3325 2.8771 2.3188 1.9208 3.6398 2.0430 1.9439 1.2424 3.1948 1.3539 2.3607 1.4715 1.2212 1.2236 1.7033 1.5425 1.3819 1.8941 1.6207 1.9083 2.2160 1.6288 3.1408 2.1508 1.3061 1.8025 1.1135 1.0748 1.1606 1.5598 1.0702 1.7615 3.0762 6.9649 7.0867 7.0107 1.0716 1.0711 1.0315 1.0641 1.0846 1.1037 1.0930 1.0937 1.1004 1.0860 1.0923 1.0982 1.0755 1.0803 0.0041 0.0118 0.0156 0.0220 0.0380 0.0308 0.0548 0.1487 0.1300 0.1833 0.2173 0.3105 0.4258 0.2898 0.1626 0.7251 0.5729 0.6200 0.5666 0.8749 0.9894 1.0589 0.8597 0.6975 0.6403 1.2643 1.0554 1.3363 0.6418 1.0854 3.3549 0.7014 1.5764 1.3563 1.1319 2.3069 1.3452 1.2938 0.9029 2.4453 1.0523 1.8567 1.1857 0.9960 1.0213 1.4724 1.3776 1.2507 1.8160 1.5938 1.9547 2.3601 1.8367 3.6327 2.5884 1.5814 2.2303 1.3879 1.3474 1.4687 1.9864 1.3691 2.2680 4.0319 10.1839 10.7044 10.9821 5.0094 5.1985 5.2942 5.5319 5.6646 5.9986 5.9567 5.9708 6.2634 6.2583 6.3645 6.4748 7.6450 8.2815 4.9243 2.9744 3.1346 1.0529 0.8185 2.0973 7.9366 3.0502 2.8535 2.4395 0.6149 3.3448 4.1000 58.1868 83.4076 5.9924 24.2158 14.2123 31.3354 3.4207 2.6286 2.0009 44.0303 4.2097 47.8727 27.3901 28.7960 4.7338 0.2778 5.2235 16.2997 3.7989 8.1952 1.3719 0.9734 73.3649 18.2834 4.6226 0.0607 27.8213 2.0656 4.1928 10.0690 1.7635 4.5330 41.3354 40.5626 1.0472 3.6357 25.9890 24.3998 35.7981 16.7638 24.5572 6.7787 1.4176 21.0006 20.2398 2.9349 4.7297 11.5805 13.3888 3.7934 17.5423 32.9419 1.4628 15.9714 125.3331 113.2894 67.4810 42.1302 46.9243 47.5518 28.7024 52.3009 34.8807 2.0228 22.4585 21.5975 1.0552 46.1026 8 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 1 1 1 -0.10 0.01 -0.03 -0.01 -0.02 -0.06 -0.01 -0.04 0.04 -0.03 -0.02 -0.05 -0.02 -0.03 -0.07 -0.03 -0.02 0.01 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