Gaussian 09 GINC-KIMIK2019 CBGUSER 000247726 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14185.inp" -scrdir="/scratch/" chk=000247726.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247726 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 16 16 16 17 17 17 9 10 13 9 13 24 10 13 25 7 8 9 10 11 18 19 12 20 21 14 22 15 23 16 26 17 27 28 29 30 31 32 33 1.2102 1.2095 1.2111 1.4218 1.4201 1.0336 1.4262 1.4185 1.0341 1.5521 1.5509 1.535 1.5305 1.4987 1.1119 1.1151 1.4987 1.1141 1.112 1.3367 1.0947 1.3373 1.0901 1.4906 1.0917 1.4894 1.0938 1.0997 1.0987 1.0995 1.1003 1.0983 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 16 12 12 17 14 14 14 28 28 29 15 15 15 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 13 24 24 13 25 25 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 126.0224 117.525 116.4298 126.3687 117.283 116.3183 111.479 106.1532 108.8734 106.8355 107.6153 115.9266 113.4382 109.6478 108.3055 108.9272 110.7371 105.4801 112.0306 109.015 108.7203 109.9292 111.6944 105.1957 117.6959 124.0523 118.2473 116.9653 125.1694 117.8652 122.8835 115.0565 122.0531 123.0125 114.9642 122.0133 122.1232 122.3436 115.5304 123.3024 122.0941 114.603 123.5695 121.7259 114.7044 110.9927 113.098 111.0734 107.0605 107.2231 107.0995 110.9482 113.3144 111.0762 107.0305 107.0255 107.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 24 24 9 9 24 24 13 13 25 25 10 10 25 25 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 18 18 19 19 6 6 20 20 21 21 7 7 22 22 8 8 23 23 11 11 11 26 26 26 12 12 12 27 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 14 22 15 23 15 23 15 23 16 26 16 26 17 27 17 27 28 29 30 28 29 30 31 32 33 31 32 33 -179.9399 0.7961 -1.7446 178.9914 178.8029 -1.7889 0.5902 179.9983 177.9055 -1.9929 -0.0177 -179.916 -178.1591 2.4342 -0.2184 -179.6251 52.7176 174.7348 -70.6436 168.6941 -69.2887 45.3328 -65.8505 56.1668 170.7883 178.8528 -59.251 54.9233 63.2949 -174.809 -60.6347 -61.8291 60.067 174.2414 -58.4296 120.7839 60.6434 -120.1432 -179.445 -0.2316 61.333 -118.7779 -59.6341 120.2551 -179.1218 0.7674 -131.788 49.1476 105.7946 -73.2698 -9.7703 171.1654 -103.0229 78.1087 135.6057 -43.2627 19.2265 -159.6419 -178.5174 1.2094 0.4825 -179.7906 -179.2032 0.9457 -0.4131 179.7358 118.8428 -1.5071 -121.9654 -60.9027 178.7474 58.2891 119.8741 -0.5554 -121.2095 -60.2654 179.3052 58.6511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8262 LenP2D= 27267. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00232 0.00322 0.00420 0.00766 0.00886 0.00900 0.01113 0.01389 0.01405 0.01415 0.01660 0.01669 0.01735 0.01748 0.02897 0.02971 0.03002 0.03432 0.04018 0.04123 0.04236 0.04810 0.05379 0.05424 0.06584 0.07192 0.07201 0.07327 0.07342 0.07822 0.08703 0.09839 0.12894 0.13016 0.14611 0.15118 0.15790 0.15959 0.15982 0.15990 0.16000 0.16000 0.16001 0.16014 0.16028 0.16045 0.16094 0.17126 0.21642 0.21782 0.21999 0.22020 0.22182 0.22426 0.23166 0.24070 0.24656 0.25008 0.25214 0.26294 0.28182 0.28948 0.31840 0.32058 0.32282 0.32387 0.32531 0.32599 0.33275 0.33427 0.33605 0.33663 0.33707 0.33759 0.33817 0.33869 0.34359 0.34546 0.34714 0.34961 0.36837 0.38747 0.39681 0.41283 0.42197 0.42412 0.42561 0.57878 0.58065 0.77056 0.98196 0.99970 RFO step: Lambda=-1.06543051D-08. 1 2 0.00073427 0.00000026 0.00000020 0.00000010 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 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 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 2.37715 2.37964 2.37280 2.65867 2.65451 1.93765 2.66333 2.65703 1.93804 3.01509 2.96245 2.90756 2.90053 2.85758 2.09809 2.08935 2.86337 2.08819 2.08714 2.56907 2.07538 2.56866 2.08152 2.85594 2.08246 2.85625 2.08137 2.09289 2.08600 2.09286 2.09290 2.08679 2.09285 2.22408 2.03989 2.01899 2.22681 2.03735 2.01629 1.92124 1.84176 1.88991 1.89413 1.91210 2.00303 2.00599 1.88085 1.85375 1.92213 1.92356 1.87177 1.97957 1.86304 1.86870 1.92778 1.93121 1.88978 2.09207 2.13603 2.05441 2.08558 2.14949 2.04767 2.15508 2.04059 2.08739 2.17196 2.02914 2.08194 2.14545 2.14380 1.99392 2.18031 2.07257 2.03029 2.18354 2.06764 2.03200 1.93982 1.94604 1.93751 1.88803 1.86139 1.88791 1.93819 1.94787 1.93869 1.88632 1.86078 1.88874 -3.11624 0.06405 0.00155 -3.10134 -3.14104 0.00686 0.02410 -3.11118 3.02735 -0.14545 -0.03074 3.07965 -3.09802 0.03727 -0.03907 3.09621 0.94483 3.09498 -1.18689 2.98536 -1.14767 0.85364 -1.14507 1.00509 3.00640 -3.11181 -0.98475 1.03603 1.16378 -2.99235 -0.97157 -1.03544 1.09162 3.11240 -1.18410 1.91775 0.87472 -2.30662 3.01994 -0.16140 1.25390 -1.85525 -0.84172 2.33232 -2.97726 0.19678 -2.12334 1.03516 2.03189 -1.09280 -0.02979 3.12871 -1.92668 1.23373 2.26596 -0.85681 0.17359 -2.94918 -3.10655 0.03047 0.01771 -3.12846 -3.12653 0.01252 -0.00428 3.13476 2.08981 -0.01828 -2.12462 -1.04730 3.12780 1.02145 2.09237 -0.01366 -2.12313 -1.04672 3.13043 1.02097 -0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 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 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 -0.00003 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00003 0.00025 0.00032 0.00020 0.00028 0.00006 0.00012 0.00010 0.00017 -0.00025 -0.00026 -0.00017 -0.00018 -0.00009 -0.00016 -0.00017 -0.00024 0.00057 0.00056 0.00053 0.00057 0.00056 0.00052 0.00057 0.00055 0.00052 0.00026 0.00023 0.00024 0.00033 0.00029 0.00030 0.00025 0.00022 0.00023 -0.00065 -0.00073 -0.00070 -0.00078 -0.00063 -0.00071 0.00073 0.00074 0.00076 0.00077 0.00067 0.00068 0.00047 0.00036 0.00044 0.00032 0.00052 0.00040 0.00037 0.00027 0.00049 0.00039 0.00032 0.00022 -0.00015 -0.00009 -0.00003 0.00003 -0.00014 -0.00005 -0.00004 0.00005 -0.00011 -0.00010 -0.00009 -0.00016 -0.00016 -0.00015 0.00030 0.00030 0.00031 0.00021 0.00021 0.00022 2.37713 2.37964 2.37274 2.65872 2.65454 1.93765 2.66335 2.65707 1.93804 3.01515 2.96255 2.90750 2.90047 2.85756 2.09810 2.08936 2.86335 2.08817 2.08714 2.56907 2.07538 2.56865 2.08150 2.85593 2.08245 2.85625 2.08136 2.09290 2.08601 2.09287 2.09290 2.08680 2.09286 2.22410 2.03991 2.01895 2.22678 2.03742 2.01624 1.92120 1.84170 1.88991 1.89417 1.91212 2.00305 2.00601 1.88089 1.85376 1.92209 1.92358 1.87172 1.97952 1.86294 1.86864 1.92784 1.93128 1.88985 2.09208 2.13609 2.05433 2.08559 2.14950 2.04764 2.15515 2.04057 2.08734 2.17196 2.02910 2.08197 2.14546 2.14381 1.99389 2.18029 2.07261 2.03028 2.18352 2.06767 2.03199 1.93984 1.94606 1.93753 1.88801 1.86138 1.88788 1.93822 1.94790 1.93872 1.88629 1.86076 1.88870 -3.11600 0.06438 0.00175 -3.10106 -3.14098 0.00699 0.02421 -3.11101 3.02709 -0.14572 -0.03090 3.07947 -3.09811 0.03711 -0.03925 3.09597 0.94540 3.09554 -1.18636 2.98592 -1.14712 0.85416 -1.14451 1.00564 3.00692 -3.11155 -0.98452 1.03627 1.16410 -2.99206 -0.97127 -1.03518 1.09184 3.11263 -1.18475 1.91702 0.87402 -2.30740 3.01931 -0.16210 1.25463 -1.85451 -0.84097 2.33308 -2.97659 0.19746 -2.12286 1.03552 2.03233 -1.09247 -0.02927 3.12911 -1.92631 1.23400 2.26645 -0.85642 0.17391 -2.94896 -3.10669 0.03038 0.01768 -3.12844 -3.12667 0.01246 -0.00432 3.13481 2.08971 -0.01838 -2.12471 -1.04746 3.12764 1.02130 2.09266 -0.01336 -2.12282 -1.04651 3.13064 1.02119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.002556 0.000734 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.448123e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 14 14 15 15 16 16 16 17 17 17 9 10 13 9 13 24 10 13 25 7 8 9 10 11 18 19 12 20 21 14 22 15 23 16 26 17 27 28 29 30 31 32 33 1.2579 1.2593 1.2556 1.4069 1.4047 1.0254 1.4094 1.406 1.0256 1.5955 1.5677 1.5386 1.5349 1.5122 1.1103 1.1056 1.5152 1.105 1.1045 1.3595 1.0982 1.3593 1.1015 1.5113 1.102 1.5115 1.1014 1.1075 1.1039 1.1075 1.1075 1.1043 1.1075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 9 9 13 10 10 13 7 7 7 8 8 9 6 6 6 11 11 18 6 6 6 12 12 20 1 1 4 2 2 5 7 7 14 8 8 15 3 3 4 11 11 16 12 12 17 14 14 14 28 28 29 15 15 15 31 31 32 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 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 16 16 16 17 17 17 17 17 17 13 24 24 13 25 25 8 9 10 9 10 10 11 18 19 18 19 19 12 20 21 20 21 21 4 6 6 5 6 6 14 22 22 15 23 23 4 5 5 16 26 26 17 27 27 28 29 30 29 30 30 31 32 33 32 33 33 127.4305 116.877 115.6797 127.5868 116.7318 115.5246 110.079 105.525 108.2838 108.5259 109.5553 114.7651 114.9347 107.765 106.2123 110.1301 110.2119 107.2444 113.4211 106.7443 107.0686 110.4539 110.65 108.2764 119.8666 122.3855 117.7089 119.4948 123.1564 117.323 123.4773 116.9171 119.5987 124.4441 116.2611 119.2861 122.9251 122.8309 114.243 124.9226 118.7496 116.3273 125.1074 118.4673 116.4252 111.1438 111.4998 111.011 108.1763 106.6501 108.1694 111.05 111.605 111.079 108.0779 106.6148 108.2166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 24 24 9 9 24 24 13 13 25 25 10 10 25 25 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 18 18 19 19 6 6 20 20 21 21 7 7 22 22 8 8 23 23 11 11 11 26 26 26 12 12 12 27 27 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 1 4 1 4 1 4 2 5 2 5 2 5 14 22 14 22 14 22 15 23 15 23 15 23 16 26 16 26 17 27 17 27 28 29 30 28 29 30 31 32 33 31 32 -178.5475 3.6699 0.089 -177.6936 -179.9684 0.3933 1.3811 -178.2573 173.4542 -8.3339 -1.761 176.4509 -177.5032 2.1355 -2.2387 177.4 54.1346 177.3295 -68.0037 171.0484 -65.7567 48.91 -65.6077 57.5872 172.254 -178.2936 -56.4221 59.3602 66.6794 -171.449 -55.6668 -59.3262 62.5454 178.3276 -67.8438 109.879 50.1177 -132.1594 173.0299 -9.2473 71.8432 -106.2977 -48.2272 133.6319 -170.5846 11.2745 -121.6582 59.3104 116.4187 -62.6127 -1.7067 179.2619 -110.3908 70.6873 129.8302 -49.0917 9.9462 -168.9757 -177.992 1.7456 1.0147 -179.2477 -179.1368 0.7171 -0.2452 179.6086 119.7375 -1.0471 -121.7317 -60.0058 179.2096 58.525 119.8837 -0.7829 -121.6463 -59.9729 179.3605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.820137 0.000000 4.559821 4.554727 0.000000 2.255106 4.083285 2.304884 0.000000 4.076684 2.249750 2.305851 2.401074 0.000000 2.429313 2.436778 4.201445 2.538416 2.533152 0.000000 2.942144 3.031513 5.245261 3.559574 3.579790 1.552093 0.000000 2.972387 2.992650 5.222592 3.563606 3.572438 1.550853 2.564543 0.000000 1.210238 3.743455 3.625452 1.421751 2.870790 1.535046 2.468003 2.478001 0.000000 3.737053 1.209523 3.632481 2.879768 1.426190 1.530494 2.507634 2.486796 2.598685 0.000000 4.307011 2.981577 6.364861 4.904273 4.370193 2.550606 1.498705 2.991060 3.830531 3.057071 0.000000 3.516149 3.503496 4.915693 3.603484 3.608053 2.528806 3.900997 1.498686 2.965714 2.963298 4.405724 0.000000 3.588609 3.585567 1.211085 1.420108 1.418479 2.990417 4.078023 4.063338 2.532367 2.538763 5.202168 3.933256 0.000000 5.012533 4.242934 7.632034 6.010465 5.692137 3.673412 2.491596 3.804742 4.803668 4.367489 1.336662 5.274840 6.457186 0.000000 3.541105 4.786243 5.278653 3.867071 4.498466 3.455586 4.791077 2.493609 3.340409 4.099710 5.473376 1.337253 4.440422 6.228877 0.000000 6.456349 4.944692 8.827146 7.360360 6.737340 4.929471 3.883849 4.863076 6.191674 5.371779 2.489230 6.236740 7.668734 1.490555 7.260354 0.000000 4.766164 5.742654 5.623256 4.690129 5.224956 4.755657 6.184681 3.886239 4.528434 5.113994 6.859548 2.491830 5.049037 7.662849 1.489409 8.631890 0.000000 3.335809 3.265425 4.954345 3.527122 3.472009 2.192248 1.111930 3.522529 2.777627 2.714151 2.136256 4.712234 3.897622 3.113156 5.589272 4.425384 6.908567 0.000000 2.529331 4.090223 5.802420 3.819901 4.427809 2.177035 1.115051 2.879652 2.554622 3.462970 2.161686 4.232853 4.656347 2.626922 4.873898 4.116088 6.324053 1.772448 0.000000 3.987625 2.742035 5.945196 4.497276 4.005090 2.184540 2.793017 1.114086 3.451483 2.711846 2.619081 2.150695 4.789230 3.332765 3.290787 4.121936 4.565260 3.781356 3.269766 0.000000 2.713168 4.003219 5.939206 3.990288 4.497591 2.179132 2.752774 1.111983 2.698838 3.451848 3.224157 2.171321 4.783171 3.705154 2.664140 4.831002 4.143259 3.795539 2.622992 1.768371 0.000000 4.950975 2.251897 6.234304 5.121977 4.052906 2.796186 2.198683 3.212607 4.247941 2.731251 1.094720 4.428856 5.125882 2.130307 5.646606 2.754463 6.917005 2.624040 3.109798 2.631558 3.748061 0.000000 4.393538 3.131420 4.818566 4.001400 3.373028 2.985279 4.384586 2.193924 3.629398 2.846668 4.715873 1.090071 3.940603 5.689012 2.126500 6.503139 2.756945 5.094783 4.931119 2.456559 3.094294 4.479308 0.000000 2.466972 5.114954 2.526161 1.033616 3.327486 3.470279 4.379938 4.377918 2.109027 3.912913 5.794579 4.304847 2.095651 6.825021 4.280586 8.223341 4.944778 4.298640 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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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13243 0.85920 0.97194 0.83975 1.24244 1.09420 1.07655 0.41186 0.34505 0.21188 1.13243 0.85921 0.97077 0.84178 1.14652 1.14342 1.12638 0.31838 0.38897 0.26115 1.13245 0.85924 0.97439 0.82729 1.08914 1.06006 1.26307 0.26777 0.30974 0.40917 1.15922 0.83103 0.83190 0.73695 1.02997 1.08177 0.99717 0.23489 0.30839 0.19242 1.15922 0.83100 0.83064 0.74537 1.01261 1.08650 1.00808 0.15199 0.34225 0.24527 1.17430 0.81385 0.72892 0.54657 0.88216 0.88756 0.84718 0.03686 0.00662 -0.04631 1.17426 0.81409 0.72348 0.69253 0.84647 0.92346 0.90824 0.06036 0.25156 0.16340 1.17425 0.81411 0.72291 0.70838 0.91319 0.82977 0.93696 0.14263 0.09762 0.23280 1.17453 0.81383 0.79416 0.24422 0.84223 0.76762 0.87904 0.11685 0.10794 0.08872 1.17453 0.81385 0.79371 0.26525 0.80664 0.78470 0.89916 0.05181 0.12239 0.11157 1.17439 0.81402 0.75574 0.45944 0.88165 0.80007 0.92986 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-824.2928 -111.5738 -130.5101 -132.9802 4.0823 -40.4043 -16.3794 -914.4309 -683.3859 -362.8863 -33.8738 -41.1994 18.4335 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865577 0.000000 4.644553 4.640419 0.000000 2.307474 4.100976 2.338201 0.000000 4.097230 2.306433 2.338350 2.360529 0.000000 2.454193 2.460860 4.242594 2.521860 2.515572 0.000000 3.037532 3.135633 5.139833 3.475708 3.481761 1.595516 0.000000 2.942726 2.961760 5.452168 3.672485 3.691612 1.567659 2.592421 0.000000 1.257935 3.767698 3.656655 1.406906 2.841947 1.538613 2.495425 2.521437 0.000000 3.763390 1.259252 3.660128 2.847562 1.409373 1.534892 2.537352 2.534607 2.588778 0.000000 4.410871 3.104019 6.286506 4.856590 4.303718 2.620423 1.512165 3.059751 3.884486 3.118084 0.000000 3.527993 3.410295 5.388183 3.887329 3.872822 2.577172 3.966103 1.515228 3.086225 3.029113 4.479401 0.000000 3.633528 3.633725 1.255629 1.404705 1.406038 2.987358 3.959827 4.224817 2.520903 2.526009 5.118749 4.304138 0.000000 5.086632 4.320775 7.573424 5.968354 5.635831 3.703214 2.530381 3.753231 4.842805 4.409039 1.359495 5.216594 6.387650 0.000000 3.667902 4.742332 5.950421 4.346700 4.866318 3.591805 4.945577 2.544284 3.603108 4.233110 5.603291 1.359274 4.981442 6.208253 0.000000 6.562837 5.071275 8.812809 7.363000 6.736222 5.011449 3.950512 4.887102 6.273457 5.469068 2.546498 6.233880 7.648199 1.511300 7.267965 0.000000 4.918614 5.692705 6.473135 5.252330 5.672130 4.907108 6.359740 3.962422 4.811635 5.265888 7.004095 2.548582 5.711512 7.652769 1.511464 8.641511 0.000000 3.410706 3.418397 4.682061 3.327719 3.279849 2.204390 1.110263 3.536823 2.744558 2.725092 2.162156 4.767164 3.638608 3.227394 5.742522 4.552862 7.086476 0.000000 2.619622 4.150120 5.704128 3.739857 4.329145 2.180170 1.105636 2.844192 2.572936 3.465434 2.159706 4.247749 4.543384 2.646013 4.987704 4.157114 6.462768 1.784074 0.000000 3.937236 2.700625 6.133626 4.554191 4.099843 2.162589 2.744928 1.105025 3.455623 2.749423 2.617632 2.164999 4.907006 3.189576 3.308354 4.081156 4.618815 3.740844 3.157469 0.000000 2.599114 3.991519 6.075223 4.017364 4.544297 2.166520 2.774772 1.104467 2.678315 3.470803 3.327340 2.167055 4.854946 3.703290 2.681468 4.915250 4.189571 3.787309 2.578237 1.790645 0.000000 5.122000 2.502489 6.211098 5.144277 4.060816 2.966310 2.235263 3.449712 4.375730 2.896270 1.098243 4.672656 5.109832 2.128208 5.930201 2.781739 7.217722 2.612557 3.128230 2.843347 3.995065 0.000000 4.377526 2.982260 5.261005 4.215387 3.621866 2.999924 4.429118 2.232969 3.689180 2.872865 4.787175 1.101492 4.272999 5.647488 2.127373 6.527117 2.781063 5.122070 4.931921 2.532664 3.125724 4.725290 0.000000 2.503091 5.123133 2.534963 1.025362 3.279202 3.445053 4.282831 4.479793 2.082084 3.871857 5.731684 4.596974 2.067093 6.770152 4.805260 8.209812 5.588200 4.078190 4.358907 5.436018 4.661564 6.097668 4.999402 0.000000 5.120555 2.497368 2.532322 3.277907 1.025569 3.438538 4.297671 4.505480 3.866496 2.082896 4.909636 4.569448 2.066746 6.261176 5.598343 7.219272 6.251938 4.018902 5.228297 4.764643 5.438263 4.459386 4.102580 4.108146 0.000000 4.774519 5.081649 7.871520 6.035516 6.125269 3.941463 2.739804 3.910225 4.806853 4.952597 2.122210 5.397251 6.676924 1.101989 6.197810 2.230616 7.688453 3.476612 2.385236 3.566145 3.545085 3.099177 6.013861 6.720240 6.866441 0.000000 3.254100 5.385273 6.375192 4.483358 5.421062 3.787735 4.932425 2.755721 3.569158 4.758333 5.679799 2.118484 5.379662 6.127747 1.101416 7.261305 2.231448 5.763623 4.728563 3.605318 2.434790 6.195100 3.097123 4.808122 6.261970 5.922344 0.000000 7.203161 5.979284 9.482204 8.043173 7.503529 5.823833 4.571007 5.839352 6.981039 6.315138 3.268458 7.240669 8.353188 2.172121 8.245066 1.107512 9.652766 5.011593 4.666961 5.111631 5.781380 3.550364 7.572611 8.841795 7.981451 2.603874 8.165724 0.000000 6.994178 4.649542 8.680049 7.479488 6.503823 5.125104 4.205953 5.074454 6.515978 5.266070 2.695630 6.310582 7.563074 2.173796 7.463871 1.103866 8.757720 4.708820 4.669364 4.165964 5.331498 2.470029 6.416829 8.394521 6.842168 3.137049 7.615499 1.791041 0.000000 6.897512 5.575876 9.467932 7.900127 7.353611 5.459886 4.593518 5.014134 6.714463 6.009902 3.277460 6.259277 8.263172 2.170441 7.188853 1.107495 8.517188 5.354677 4.681942 4.146741 4.941668 3.559272 6.591572 8.735680 7.866780 2.593117 7.145420 1.776517 1.790950 0.000000 5.676023 6.503168 7.575714 6.270205 6.700143 5.731513 7.089097 4.588114 5.706892 6.177262 7.616676 3.269809 6.788439 8.114378 2.171091 9.007744 1.107516 7.903674 7.112453 5.123577 4.669650 7.866759 3.545089 6.589070 7.278888 8.096096 2.603484 10.024227 9.168893 8.750486 0.000000 5.500348 5.366563 6.305386 5.433179 5.426943 5.064205 6.582260 4.215485 5.149818 5.096319 7.128511 2.701186 5.618587 7.881349 2.175567 8.786053 1.104282 7.252746 6.860944 4.729806 4.693467 7.173588 2.471636 5.865921 5.844612 8.065788 3.138749 9.834633 8.763268 8.700505 1.790267 0.000000 4.910449 6.305227 6.277260 5.139573 5.885475 5.313302 6.787591 4.602289 4.898397 5.704961 7.617733 3.279398 5.663884 8.322514 2.171436 9.419038 1.107491 7.411106 6.827115 5.407273 4.750023 7.880997 3.563511 5.278960 6.484451 8.290638 2.595233 10.392488 9.572484 9.357607 1.776110 1.791817 0.000000 0.5203586 0.3357926 0.2648452 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= 196 196 197 197 197 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8206 LenP2D= 26968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.86D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.542591938366 -800.245631737084 0.296960201282 -800.868865584646 -0.623233847563 -801.023350705229 -0.154485120583 -801.030907487307 -0.007556782078 -801.033722198693 -0.002814711386 -801.033844427864 -0.000122229171 -801.033864976769 -0.000020548905 -801.033867925628 -0.000002948859 -801.033978422287 -0.000110496659 -801.033977997186 0.000000425101 -801.033978876125 -0.000000878939 -801.033978992880 -0.000000116755 -801.033979029101 -0.000000036222 -801.033979030385 -0.000000001284 -801.033979030494 -0.000000000109 -801.033979030535 -0.000000000041 -801.033979030516 0.000000000019 -801.033979031 18 7.980190067052e+02 -4.344682284626e+03 1.507946536723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86721337e-01 -4.46247848e-01 -5.54711876e-02 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 8 8 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 1 1 -0.006723344 -0.035122734 -0.062027031 -0.051234705 -0.010059689 0.053742469 0.052445880 0.039334099 0.012395899 -0.008500113 0.000729567 0.013787120 0.001587459 -0.005792838 -0.014140895 0.004824903 0.003757188 -0.001364209 -0.005847119 0.005385744 -0.013060449 -0.016084560 -0.011735798 -0.001368663 0.017660357 0.037261264 0.051899719 0.055211335 0.018907584 -0.038980520 0.013353804 0.006938310 0.002625347 -0.016789555 0.004438210 0.000467125 -0.044634484 -0.033790847 -0.012451578 -0.014103395 -0.006473760 -0.000120614 0.014925940 -0.008150375 -0.001889135 -0.009771564 -0.002435215 0.005563975 0.010492748 -0.003977131 0.004119698 0.003063241 0.000330361 0.001112273 0.000812823 0.000382389 0.006059895 0.002997921 0.004761502 -0.002441321 0.003526335 0.004103449 0.001557483 -0.004455225 -0.000843653 0.001367739 0.005140897 -0.000081780 0.006326102 -0.005559347 -0.000629781 0.005321824 -0.000694329 -0.003795602 -0.006751650 0.004572324 0.000027947 -0.006366056 -0.005342273 0.000922316 -0.003993034 -0.005156934 0.001027169 -0.002486346 0.002555250 0.001868357 0.003137632 -0.002378611 -0.005104765 -0.001418450 0.001569141 -0.004833364 -0.001392322 -0.001943067 0.002153143 0.003776887 0.004478265 0.000498735 -0.003008916 0.062027031 0.017671264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -801.051277392308 -801.051295139708 -0.000017747400 -801.051295084502 0.000000055206 -801.051295203683 -0.000000119181 -801.051295242442 -0.000000038760 -801.051295246052 -0.000000003610 -801.051295246224 -0.000000000171 -801.051295246205 0.000000000019 -801.051295246215 -0.000000000010 -801.051295246 9 7.972147137728e+02 -4.305573310305e+03 1.488833224075e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778285 -18.776000 -18.774853 -14.075195 -14.074852 -10.074480 -10.043463 -10.042353 -9.963004 -9.927650 -9.911744 -9.910421 -9.905997 -9.905073 -9.901634 -9.894747 -9.892639 -1.015964 -0.987921 -0.985996 -0.900969 -0.864514 -0.777494 -0.728689 -0.713534 -0.665466 -0.655790 -0.632890 -0.614910 -0.592841 -0.586453 -0.535520 -0.526750 -0.497850 -0.494764 -0.466649 -0.456173 -0.424781 -0.414396 -0.410026 -0.408739 -0.400593 -0.390688 -0.381750 -0.380043 -0.375140 -0.369665 -0.366328 -0.363430 -0.338342 -0.337183 -0.329230 -0.324230 -0.314062 -0.307189 -0.299220 -0.271947 -0.268536 -0.266702 -0.251876 -0.227908 -0.226168 -0.214023 -0.099373 -0.064884 -0.030214 -0.017556 -0.007090 0.040968 0.062398 0.079165 0.090720 0.097320 0.104301 0.110094 0.112522 0.121779 0.124465 0.128171 0.134532 0.136013 0.142010 0.146455 0.153376 0.156686 0.164387 0.168034 0.171799 0.178676 0.186824 0.193024 0.195379 0.206594 0.215652 0.230017 0.243680 0.246801 0.259392 0.259722 0.263095 0.265762 0.272994 0.281897 0.291318 0.294999 0.298409 0.312077 0.318424 0.325498 0.332293 0.345205 0.348058 0.363216 0.368208 0.377321 0.384174 0.387265 0.395369 0.420241 0.428142 0.431025 0.438623 0.441044 0.451695 0.472651 0.482396 0.493256 0.504462 0.514409 0.517397 0.532217 0.550972 0.562579 0.570703 0.577027 0.597393 0.602275 0.606793 0.617711 0.646756 0.679809 0.698264 0.716494 0.746553 0.756804 0.772417 0.798322 0.812476 0.816173 0.837462 0.844860 0.852385 0.862141 0.873221 0.877947 0.893608 0.900756 0.922108 0.951675 0.967654 0.977868 0.992931 1.018154 1.046198 1.060720 1.066999 1.071090 1.089558 1.105677 1.130880 1.163554 1.169638 1.206910 1.226088 1.261313 1.295839 1.301667 1.347518 1.355905 1.388465 1.416740 1.482897 1.613408 1.715941 1.762786 22.303596 22.366522 22.431586 22.460097 22.485621 22.599679 22.600327 22.632448 22.644996 22.660251 22.724875 22.730169 31.428656 31.457875 41.501281 41.537532 41.564719 29.117486 29.116625 29.116751 22.042953 22.043094 15.959065 15.956202 15.956118 15.956838 15.956780 15.956341 15.957025 15.957007 15.955807 15.956077 15.956883 15.956906 2.290844 2.547321 2.587129 2.356083 2.217435 1.491258 1.481286 1.530092 1.404151 1.737384 1.688258 1.881050 1.476959 1.475071 1.411963 1.591777 1.233144 1.244153 1.619538 1.262795 1.127570 1.487349 1.254326 2.314685 1.569052 2.444169 1.450834 1.395232 1.561567 1.402971 1.000880 1.063499 1.213552 1.594178 1.210537 1.319403 1.299286 1.254487 1.336617 2.097822 2.258490 2.366405 2.279376 2.073334 1.583396 1.202691 2.218329 2.223438 1.446449 1.420867 2.274062 1.398745 1.467528 1.343903 1.081967 1.354781 1.467253 1.141080 1.401700 1.496537 1.337547 1.758690 1.488432 1.326071 1.208551 1.298067 1.897172 1.458974 1.138042 1.168369 1.189408 1.316720 1.357780 1.525207 1.319509 1.430120 1.427791 1.720595 1.495707 1.439780 1.179524 1.472881 1.382348 1.285113 1.458653 1.727806 2.244209 1.424973 1.569683 1.774614 1.297900 1.518533 1.656946 1.495324 1.468568 2.194289 1.630763 2.091633 1.787949 1.676897 1.753135 3.083866 2.221938 3.009840 2.442068 1.955646 2.645637 2.752593 2.464174 2.465109 2.039553 2.010552 2.190823 2.177607 2.017756 2.388925 2.340936 2.490414 2.102388 2.462134 2.513002 2.322169 2.203497 2.347191 2.461838 2.225158 2.770208 2.627031 2.723542 2.813472 2.821830 2.524137 2.694869 2.714199 2.697047 2.772116 2.748448 3.017826 2.877217 2.913317 2.915213 2.982373 2.914151 2.900170 2.996263 3.015567 2.595726 2.578416 2.582339 2.544275 2.648041 2.835327 2.721648 2.798954 2.640342 2.819846 3.011642 2.761549 2.736970 2.983827 2.865657 2.986247 3.275018 3.261148 3.485857 5.101844 5.178894 5.301459 57.401322 57.402743 57.399196 57.403621 57.400374 57.402288 57.402077 57.397604 57.391613 57.382356 57.394360 57.394073 80.074112 80.075909 105.846473 105.841707 105.839871 7.972147137728D+02 PT3428.500S 2018-01-25T18:49:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O 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 H H -0.185314 -0.189010 -0.192298 -0.403706 -0.412948 0.122272 -0.557840 -0.572630 0.170860 0.176388 -0.155703 -0.172356 0.151663 -0.211069 -0.160622 -0.746780 -0.755282 0.225918 0.257895 0.262814 0.249057 0.299953 0.249516 0.359249 0.357105 0.229871 0.241990 0.223995 0.231464 0.223342 0.227433 0.228225 0.226546 0.00000 -10.07448 -10.04346 -10.04235 -9.96300 -9.92765 -9.91174 -9.91042 -9.90600 -9.90507 -9.90163 -9.89475 -9.89264 -1.01596 -0.98792 -0.98600 -0.90097 -0.86451 -0.77749 -0.72869 -0.71353 -0.66547 -0.65579 -0.63289 -0.61491 -0.59284 -0.58645 -0.53552 -0.52675 -0.49785 -0.49476 -0.46665 -0.45617 -0.42478 -0.41440 -0.41003 -0.40874 -0.40059 -0.39069 -0.38175 -0.38004 -0.37514 -0.36967 -0.36633 -0.36343 -0.33834 -0.33718 -0.32923 -0.32423 -0.31406 -0.30719 -0.29922 -0.27195 -0.26854 -0.26670 -0.25188 -0.22791 -0.22617 -0.21402 -0.09937 -0.06488 -0.03021 -0.01756 -0.00709 0.04097 0.06240 0.07916 0.09072 0.09732 0.10430 0.11009 0.11252 0.12178 0.12446 0.12817 0.13453 0.13601 0.14201 0.14646 0.15338 0.15669 0.16439 0.16803 0.17180 0.17868 0.18682 0.19302 0.19538 0.20659 0.21565 0.23002 0.24368 0.24680 0.25939 0.25972 0.26310 0.26576 0.27299 0.28190 0.29132 0.29500 0.29841 0.31208 0.31842 0.32550 0.33229 0.34521 0.34806 0.36322 0.36821 0.37732 0.38417 0.38727 0.39537 0.42024 0.42814 0.43103 0.43862 0.44104 0.45170 0.47265 0.48240 0.49326 0.50446 0.51441 0.51740 0.53222 0.55097 0.56258 0.57070 0.57703 0.59739 0.60228 0.60679 0.61771 0.64676 0.67981 0.69826 0.71649 0.74655 0.75680 0.77242 0.79832 0.81248 0.81617 0.83746 0.84486 0.85238 0.86214 0.87322 0.87795 0.89361 0.90076 0.92211 0.95167 0.96765 0.97787 0.99293 1.01815 1.04620 1.06072 1.06700 1.07109 1.08956 1.10568 1.13088 1.16355 1.16964 1.20691 1.22609 1.26131 1.29584 1.30167 1.34752 1.35591 1.38847 1.41674 1.48290 1.61341 1.71594 1.76279 22.30360 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1S|2S 1.13253 0.85913 0.97579 0.86116 1.20370 1.11326 1.05613 0.41548 0.35774 0.24309 1.13253 0.85913 0.97479 0.86641 1.09225 1.17136 1.10972 0.34104 0.40393 0.26978 1.13254 0.85916 0.97829 0.85008 1.06901 1.03979 1.26495 0.30832 0.29376 0.42579 1.15918 0.83105 0.83327 0.71794 1.05983 1.05548 1.01063 0.27549 0.23360 0.19451 1.15919 0.83103 0.83189 0.72646 1.04563 1.06285 1.01530 0.21073 0.26670 0.22759 1.17436 0.81386 0.72761 0.56662 0.86308 0.88830 0.83846 0.03864 0.03159 -0.03184 1.17431 0.81407 0.72566 0.69479 0.82934 0.92204 0.90495 0.05846 0.23655 0.17023 1.17427 0.81412 0.72445 0.70699 0.91384 0.81767 0.94170 0.15268 0.09273 0.18810 1.17457 0.81389 0.79259 0.25908 0.82249 0.77733 0.86661 0.13369 0.09227 0.09050 1.17457 0.81390 0.79212 0.28275 0.77858 0.79058 0.89816 0.08784 0.11310 0.10009 1.17443 0.81407 0.75557 0.46875 0.86471 0.81380 0.91069 0.05232 0.16180 0.12810 1.17444 0.81408 0.75274 0.47746 0.85735 0.82723 0.90402 0.06437 0.17701 0.11609 1.17446 0.81445 0.79670 0.12836 0.83225 0.83077 0.84072 0.11896 0.10589 0.20479 1.17449 0.81414 0.75803 0.49591 0.87663 0.79280 0.89687 0.05518 0.19031 0.12803 1.17449 0.81414 0.75796 0.49820 0.85647 0.80172 0.90841 0.06856 0.17175 0.11804 1.17422 0.81436 0.72649 0.71041 0.88800 0.92055 0.91455 0.16443 0.21643 0.20706 1.17422 0.81436 0.72640 0.71017 0.89044 0.91681 0.91538 0.16801 0.21313 0.21014 0.51043 0.26687 0.50914 0.23387 0.50700 0.23609 0.50928 0.25368 0.51251 0.21714 0.51448 0.24528 0.48032 0.15311 0.48034 0.15612 0.51577 0.26635 0.51448 0.25720 0.50657 0.26854 0.50991 0.26079 0.50678 0.26770 0.50663 0.26742 0.51027 0.26566 0.50695 0.26796 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 O O 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 H H -0.217999 -0.220930 -0.221687 -0.370986 -0.377363 0.089320 -0.530411 -0.526544 0.176976 0.168306 -0.144223 -0.164784 0.152653 -0.182393 -0.169719 -0.736494 -0.739072 0.222703 0.256987 0.256912 0.237047 0.270345 0.240235 0.366570 0.363540 0.217877 0.228320 0.224890 0.229307 0.225517 0.225945 0.224062 0.225091 0.00000 -4.61974506e-01 -3.40781058e-01 -1.26286122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1742 -0.8662 -0.3210 1.4940 -97.3919 -104.1226 -106.7368 -6.1593 3.0853 -1.1387 5.3585 -1.3721 -3.9864 -6.1593 3.0853 -1.1387 -32.4618 -10.2533 12.2281 -16.5420 -38.8231 -12.8257 11.5008 21.8053 -2.6619 -11.3391 -3243.3411 -2008.3019 -843.2046 -89.4528 -103.0978 -196.1380 24.2455 -20.9972 7.5903 -955.3375 -666.3169 -411.2577 -20.5277 -38.7251 18.8191 0 -801.0512952 4.521E-9 1.283E-5 3.9839244,-1.0201537,-2.9637707,-4.5792885,2.293863,-0.8466273 C01 [X(C12H16N2O3)] -0.4619745 -0.3407811 -0.1262861 @ 0.000004411 0.000010133 0.000014842 0.000001293 -0.000008655 0.000005835 -0.000030981 -0.000025954 0.000006412 -0.000001052 0.000004520 0.000014630 -0.000009195 -0.000009877 0.000013386 0.000024563 0.000049351 0.000006069 0.000002116 -0.000010353 0.000009082 0.000000545 -0.000049336 0.000004734 -0.000020952 -0.000024129 -0.000022121 -0.000014995 -0.000007562 -0.000003121 -0.000000717 0.000007940 -0.000015797 0.000000667 0.000002032 -0.000001484 0.000043294 0.000048391 0.000010966 -0.000001005 -0.000001297 -0.000000157 -0.000000962 0.000001172 -0.000005485 0.000008163 -0.000005255 -0.000008659 -0.000004665 0.000004823 -0.000007647 -0.000006153 0.000000833 0.000003236 -0.000002850 0.000007882 -0.000002586 0.000006412 0.000012318 -0.000006983 0.000001013 0.000005415 -0.000006131 -0.000006093 -0.000000557 -0.000000332 -0.000003296 -0.000003467 -0.000000168 -0.000001336 0.000007797 0.000009943 -0.000000395 -0.000001651 0.000004414 0.000000296 -0.000001088 -0.000004169 0.000003093 0.000001813 -0.000001233 -0.000001480 -0.000002177 -0.000004653 -0.000002704 -0.000007327 -0.000001302 -0.000002284 -0.000007401 -0.000006641 0.000005765 -0.000000617 -0.000006139 0.000002195 -0.000002657 0.000001562 0.000007290 0.000004939 -0.000000302 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000247726 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14970.inp" -scrdir="/scratch/" chk=000247726-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 000247726 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 16 16 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 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 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 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 (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| 0.000229 0.000050 0.105190 0.029915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.299662e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1218.4740542329 202 472 202 63 63 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 33 33 33 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.865578 0.000000 4.644552 4.640419 0.000000 2.307474 4.100976 2.338201 0.000000 4.097230 2.306433 2.338349 2.360529 0.000000 2.454193 2.460860 4.242594 2.521861 2.515573 0.000000 3.037533 3.135633 5.139832 3.475708 3.481761 1.595516 0.000000 2.942727 2.961760 5.452168 3.672485 3.691613 1.567660 2.592422 0.000000 1.257934 3.767698 3.656655 1.406906 2.841947 1.538613 2.495425 2.521438 0.000000 3.763391 1.259252 3.660128 2.847563 1.409374 1.534892 2.537352 2.534607 2.588779 0.000000 4.410871 3.104019 6.286506 4.856590 4.303718 2.620422 1.512165 3.059751 3.884486 3.118083 0.000000 3.527994 3.410296 5.388183 3.887330 3.872823 2.577172 3.966104 1.515228 3.086226 3.029113 4.479401 0.000000 3.633528 3.633725 1.255629 1.404705 1.406038 2.987358 3.959826 4.224817 2.520903 2.526010 5.118749 4.304139 0.000000 5.086632 4.320776 7.573423 5.968354 5.635832 3.703214 2.530381 3.753232 4.842805 4.409039 1.359495 5.216594 6.387650 0.000000 3.667902 4.742332 5.950421 4.346699 4.866318 3.591805 4.945577 2.544283 3.603108 4.233110 5.603291 1.359274 4.981442 6.208253 0.000000 6.562837 5.071276 8.812808 7.363000 6.736222 5.011449 3.950513 4.887102 6.273457 5.469068 2.546498 6.233880 7.648199 1.511300 7.267965 0.000000 4.918615 5.692705 6.473135 5.252330 5.672130 4.907108 6.359740 3.962422 4.811635 5.265888 7.004094 2.548582 5.711513 7.652768 1.511464 8.641511 0.000000 3.410707 3.418397 4.682060 3.327719 3.279849 2.204390 1.110263 3.536824 2.744558 2.725092 2.162156 4.767165 3.638608 3.227394 5.742522 4.552862 7.086476 0.000000 2.619622 4.150120 5.704127 3.739858 4.329145 2.180170 1.105636 2.844192 2.572936 3.465434 2.159706 4.247749 4.543384 2.646013 4.987704 4.157114 6.462768 1.784075 0.000000 3.937237 2.700626 6.133626 4.554192 4.099844 2.162589 2.744929 1.105025 3.455623 2.749423 2.617632 2.164999 4.907006 3.189576 3.308354 4.081156 4.618815 3.740844 3.157469 0.000000 2.599115 3.991519 6.075223 4.017364 4.544297 2.166520 2.774772 1.104468 2.678315 3.470803 3.327340 2.167056 4.854946 3.703290 2.681468 4.915249 4.189572 3.787310 2.578237 1.790645 0.000000 5.122000 2.502489 6.211097 5.144277 4.060816 2.966310 2.235263 3.449712 4.375730 2.896269 1.098243 4.672656 5.109831 2.128209 5.930202 2.781740 7.217722 2.612557 3.128230 2.843347 3.995065 0.000000 4.377526 2.982260 5.261004 4.215387 3.621865 2.999924 4.429117 2.232968 3.689180 2.872864 4.787174 1.101492 4.272999 5.647488 2.127373 6.527117 2.781063 5.122069 4.931920 2.532664 3.125724 4.725290 0.000000 2.503091 5.123133 2.534963 1.025362 3.279202 3.445053 4.282831 4.479794 2.082084 3.871858 5.731684 4.596974 2.067093 6.770152 4.805260 8.209812 5.588201 4.078191 4.358908 5.436018 4.661564 6.097668 4.999401 0.000000 5.120554 2.497367 2.532322 3.277906 1.025569 3.438538 4.297670 4.505480 3.866496 2.082897 4.909636 4.569448 2.066746 6.261177 5.598342 7.219272 6.251937 4.018901 5.228297 4.764643 5.438263 4.459386 4.102579 4.108146 0.000000 4.774520 5.081649 7.871520 6.035517 6.125269 3.941462 2.739805 3.910226 4.806854 4.952597 2.122210 5.397252 6.676924 1.101989 6.197811 2.230615 7.688453 3.476612 2.385236 3.566145 3.545085 3.099177 6.013861 6.720240 6.866442 0.000000 3.254101 5.385273 6.375191 4.483358 5.421062 3.787735 4.932425 2.755720 3.569158 4.758333 5.679799 2.118483 5.379662 6.127747 1.101415 7.261305 2.231449 5.763623 4.728563 3.605318 2.434790 6.195100 3.097123 4.808122 6.261970 5.922344 0.000000 7.203161 5.979284 9.482204 8.043172 7.503529 5.823832 4.571007 5.839352 6.981039 6.315137 3.268458 7.240669 8.353187 2.172121 8.245065 1.107511 9.652766 5.011592 4.666960 5.111631 5.781379 3.550364 7.572611 8.841795 7.981450 2.603873 8.165724 0.000000 6.994178 4.649543 8.680049 7.479488 6.503823 5.125104 4.205953 5.074454 6.515979 5.266070 2.695630 6.310582 7.563074 2.173796 7.463871 1.103865 8.757720 4.708820 4.669364 4.165965 5.331498 2.470030 6.416830 8.394521 6.842169 3.137049 7.615499 1.791040 0.000000 6.897512 5.575876 9.467932 7.900127 7.353612 5.459886 4.593518 5.014134 6.714463 6.009901 3.277460 6.259277 8.263172 2.170441 7.188853 1.107495 8.517188 5.354676 4.681942 4.146741 4.941668 3.559272 6.591572 8.735680 7.866780 2.593116 7.145420 1.776516 1.790950 0.000000 5.676023 6.503168 7.575714 6.270206 6.700143 5.731513 7.089098 4.588114 5.706892 6.177262 7.616676 3.269808 6.788439 8.114378 2.171091 9.007745 1.107516 7.903674 7.112453 5.123577 4.669651 7.866759 3.545089 6.589069 7.278887 8.096097 2.603484 10.024227 9.168894 8.750487 0.000000 5.500348 5.366564 6.305385 5.433179 5.426942 5.064205 6.582260 4.215485 5.149818 5.096319 7.128511 2.701186 5.618587 7.881350 2.175568 8.786053 1.104282 7.252746 6.860944 4.729806 4.693468 7.173588 2.471636 5.865921 5.844611 8.065789 3.138750 9.834633 8.763269 8.700506 1.790267 0.000000 4.910450 6.305228 6.277260 5.139573 5.885475 5.313303 6.787591 4.602289 4.898398 5.704962 7.617733 3.279398 5.663884 8.322514 2.171436 9.419038 1.107491 7.411106 6.827115 5.407273 4.750024 7.880997 3.563511 5.278960 6.484450 8.290638 2.595234 10.392488 9.572485 9.357607 1.776110 1.791817 0.000000 C12H16N2O3 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 0 220.13999999999993 AuxInfo=1/0/N:16,17,14,15,11,12,7,8,9,10,13,6,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,15.1,16.1,17.1/rA:33O1O1O1NNCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s8;s3s4s5;s11;s12;s14;s15;s7;s7;s8;s8;s11;s12;s4;s5;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5203586 0.3357926 0.2648452 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= 9045 NPrTT= 46158 LenC2= 8206 LenP2D= 26968. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.86D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 197 197 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -800.553302579530 -800.079000716292 0.474301863237 -800.761562192828 -0.682561476536 -801.045048340630 -0.283486147802 -801.048993775647 -0.003945435016 -801.050969841668 -0.001976066021 -801.051131646630 -0.000161804962 -801.051203133195 -0.000071486566 -801.051212201691 -0.000009068496 -801.051214187417 -0.000001985726 -801.051281977301 -0.000067789884 -801.051282239860 -0.000000262559 -801.051282192145 0.000000047716 -801.051282283770 -0.000000091625 -801.051282296154 -0.000000012385 -801.051282296572 -0.000000000417 -801.051282296665 -0.000000000093 -801.051282296682 -0.000000000018 -801.051282296672 0.000000000010 -801.051282297 19 7.972147718446e+02 -4.305573217469e+03 1.488833109095e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389125. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.76D-15 1.00D-09 XBig12= 3.02D+02 7.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.76D-15 1.00D-09 XBig12= 1.16D+02 2.03D+00. 99 vectors produced by pass 2 Test12= 8.76D-15 1.00D-09 XBig12= 3.75D-01 8.70D-02. 99 vectors produced by pass 3 Test12= 8.76D-15 1.00D-09 XBig12= 3.47D-04 3.22D-03. 63 vectors produced by pass 4 Test12= 8.76D-15 1.00D-09 XBig12= 7.87D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 8.76D-15 1.00D-09 XBig12= 4.42D-12 3.08D-07. 2 vectors produced by pass 6 Test12= 8.76D-15 1.00D-09 XBig12= 1.34D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.565 -15.192 144.734 3.640 12.060 129.964 319.093 -55.250 251.818 15.918 46.669 262.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215.100S 2018-01-25T18:58:39.000+01:00 -18.77829 -18.77600 -18.77486 -14.07520 -14.07487 -10.07449 -10.04346 -10.04235 -9.96300 -9.92764 -9.91175 -9.91042 -9.90599 -9.90506 -9.90162 -9.89475 -9.89264 -1.01597 -0.98792 -0.98600 -0.90097 -0.86452 -0.77749 -0.72869 -0.71353 -0.66546 -0.65579 -0.63289 -0.61491 -0.59284 -0.58645 -0.53552 -0.52675 -0.49785 -0.49476 -0.46665 -0.45618 -0.42478 -0.41440 -0.41003 -0.40874 -0.40059 -0.39069 -0.38175 -0.38004 -0.37514 -0.36967 -0.36633 -0.36343 -0.33834 -0.33718 -0.32923 -0.32423 -0.31406 -0.30719 -0.29922 -0.27195 -0.26854 -0.26670 -0.25188 -0.22791 -0.22616 -0.21401 -0.09937 -0.06489 -0.03021 -0.01755 -0.00710 0.04096 0.06240 0.07917 0.09072 0.09732 0.10430 0.11009 0.11252 0.12178 0.12446 0.12817 0.13453 0.13600 0.14199 0.14645 0.15337 0.15667 0.16439 0.16803 0.17180 0.17867 0.18682 0.19302 0.19537 0.20662 0.21562 0.23001 0.24368 0.24681 0.25939 0.25971 0.26307 0.26573 0.27300 0.28188 0.29132 0.29500 0.29844 0.31208 0.31840 0.32549 0.33231 0.34521 0.34802 0.36322 0.36825 0.37732 0.38420 0.38727 0.39539 0.42024 0.42812 0.43103 0.43861 0.44105 0.45170 0.47265 0.48240 0.49327 0.50446 0.51438 0.51739 0.53221 0.55100 0.56258 0.57072 0.57703 0.59737 0.60229 0.60681 0.61772 0.64678 0.67981 0.69827 0.71649 0.74654 0.75679 0.77243 0.79832 0.81247 0.81620 0.83747 0.84486 0.85238 0.86214 0.87323 0.87795 0.89362 0.90075 0.92211 0.95167 0.96766 0.97787 0.99293 1.01816 1.04619 1.06072 1.06699 1.07109 1.08955 1.10568 1.13090 1.16354 1.16963 1.20690 1.22608 1.26132 1.29585 1.30167 1.34752 1.35590 1.38847 1.41675 1.48289 1.61341 1.71591 1.76277 22.30359 22.36652 22.43159 22.46010 22.48562 22.59968 22.60033 22.63245 22.64500 22.66025 22.72488 22.73017 31.42864 31.45786 41.50128 41.53753 41.56471 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 O O 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 H H -0.218037 -0.220902 -0.221688 -0.370979 -0.377263 0.089431 -0.530180 -0.526737 0.177103 0.168164 -0.144275 -0.164586 0.152531 -0.182323 -0.169825 -0.736492 -0.739127 0.222645 0.256934 0.256914 0.237087 0.270309 0.240145 0.366572 0.363536 0.217858 0.228339 0.224883 0.229303 0.225514 0.225965 0.224074 0.225108 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 O O O N N C C C C C C C C C C C C -0.218037 -0.220902 -0.221688 -0.004407 -0.013728 0.089431 -0.050601 -0.032736 0.177103 0.168164 0.126035 0.075559 0.152531 0.035535 0.058515 -0.056792 -0.063981 0.00000 -4.93200183e-01 3.01624945e-01 1.06512460e-01 1.93564511e+02 -1.51922401e+01 1.44733883e+02 3.63998204e+00 1.20604549e+01 1.29963802e+02 -11.1999 -8.4862 -5.8493 -0.0010 -0.0009 -0.0007 16.0447 36.3195 43.9283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6265 36.3093 43.8681 47.8004 69.7182 108.6863 125.4138 136.6471 157.8523 183.1720 186.9810 193.1706 198.6878 219.0436 242.4654 270.7165 302.0409 323.3058 357.6049 374.2800 431.3152 458.7949 483.1635 492.9231 532.2833 594.3073 631.5146 659.1787 681.1719 710.9043 721.3712 760.1190 778.9465 790.6699 800.4152 843.0917 881.3445 913.2541 936.6215 971.6268 979.3257 986.4581 994.0887 1011.5582 1045.0734 1045.7722 1051.9305 1092.2028 1095.1013 1122.6335 1147.7704 1187.4204 1208.4017 1261.1838 1271.3918 1287.2612 1296.3557 1301.8076 1311.9883 1323.0241 1343.3669 1368.4011 1375.8480 1376.1958 1393.9893 1395.3384 1447.4874 1460.0774 1460.8379 1461.5652 1471.1017 1471.4587 1612.0790 1647.6733 1677.6429 1683.8281 1687.7884 2963.1649 2967.0655 2968.1257 3010.4763 3042.0111 3042.1206 3047.6938 3069.5123 3070.3986 3072.8089 3086.2311 3091.3055 3096.7122 3117.0257 3517.6810 3520.6391 8.1574 3.6653 4.3363 2.4609 3.0783 1.8739 1.7086 5.0200 10.2098 2.0879 3.3774 1.4946 2.1714 2.9471 4.3833 3.1586 2.1834 2.2405 10.9732 10.5029 3.8481 4.8915 8.8984 2.8970 2.9077 7.9580 4.1064 2.4781 2.2770 4.2759 3.1438 1.7866 1.6767 1.7394 1.8603 2.2509 2.0513 1.7967 1.4871 4.3931 1.1050 1.2082 3.2317 1.7915 1.5506 1.5523 2.9757 3.4221 3.6336 2.2453 2.7184 2.5892 1.2297 1.6821 1.4642 1.3769 1.4734 1.2647 1.7849 1.3662 1.5152 8.4645 1.4920 2.1470 1.2386 1.2370 1.1046 1.0944 1.0474 1.0490 1.0580 1.0582 6.8234 8.6112 5.4690 5.9922 6.0589 1.0637 1.0365 1.0368 1.0590 1.0969 1.0969 1.0971 1.0921 1.0954 1.0956 1.1000 1.0983 1.0916 1.0900 1.0762 1.0776 0.0012 0.0028 0.0049 0.0033 0.0088 0.0130 0.0158 0.0552 0.1499 0.0413 0.0696 0.0329 0.0505 0.0833 0.1518 0.1364 0.1174 0.1380 0.8268 0.8669 0.4218 0.6066 1.2239 0.4147 0.4854 1.6561 0.9649 0.6344 0.6225 1.2732 0.9639 0.6082 0.5994 0.6407 0.7022 0.9426 0.9388 0.8829 0.7686 2.4436 0.6244 0.6927 1.8816 1.0800 0.9978 1.0003 1.9400 2.4052 2.5674 1.6672 2.1100 2.1509 1.0580 1.5764 1.3945 1.3443 1.4589 1.2628 1.8101 1.4089 1.6110 9.3386 1.6640 2.3957 1.4181 1.4190 1.3636 1.3746 1.3170 1.3203 1.3490 1.3499 10.4478 13.7739 9.0690 10.0100 10.1691 5.5029 5.3759 5.3814 5.6550 5.9805 5.9808 6.0037 6.0625 6.0844 6.0949 6.1730 6.1837 6.1676 6.2393 7.8462 7.8696 1.1825 0.4932 0.2361 0.0991 1.0200 0.1503 0.5042 0.2331 13.8420 0.9695 0.6656 1.6167 3.2556 0.1603 0.3812 4.9016 0.5943 5.1299 25.5302 10.6035 3.5682 30.5173 15.6610 0.4103 4.0192 0.1713 3.8730 0.5930 35.4828 2.3428 2.6513 2.2190 35.8116 167.1113 19.9082 1.6566 2.0425 12.6525 20.9568 37.9562 46.1249 55.6988 7.3717 17.8609 0.2609 0.0912 15.7287 1.5428 1.7277 3.8720 0.7662 25.5597 2.4907 44.1589 75.8191 25.4258 72.9678 13.8652 154.6134 21.0515 68.4564 205.8740 5.1499 8.8200 10.7133 12.6366 27.6418 16.5013 11.5492 13.6277 20.3967 16.0832 294.6059 62.5652 639.0804 3.0498 7.2104 23.1784 38.6690 33.5719 7.8053 18.1408 29.9882 5.5224 3.1646 1.4767 7.7610 2.2564 35.8422 51.5960 14.2616 75.1287 52.3537 8 8 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 1 1 -0.18 -0.11 0.06 -0.12 -0.22 0.04 0.27 0.31 -0.07 0.05 0.10 -0.02 0.09 0.06 -0.02 -0.06 -0.07 0.00 -0.09 -0.01 -0.01 -0.01 -0.07 -0.05 -0.08 -0.04 0.02 -0.04 -0.10 0.01 -0.08 0.07 0.00 0.03 -0.12 -0.02 0.15 0.17 -0.04 -0.04 0.11 0.03 0.03 -0.12 0.00 -0.04 0.19 0.04 0.08 -0.17 0.03 -0.14 -0.02 -0.04 -0.06 -0.03 0.00 0.02 -0.06 -0.09 -0.04 -0.04 -0.07 -0.10 0.10 -0.01 0.08 -0.15 0.00 0.07 0.17 -0.02 0.14 0.07 -0.02 -0.02 0.08 0.04 -0.01 -0.08 -0.02 -0.06 0.22 0.04 -0.06 0.22 0.03 0.01 0.20 0.08 0.10 -0.17 -0.01 0.12 -0.21 0.05 0.04 -0.18 0.08 0.00 0.06 0.00 -0.02 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