Gaussian 09 GINC-KIMIK2078 CBGUSER 000290049 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 272.21939999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,14,22,6,7,8,13,5,21,2,4,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:40NNN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s1;s6;s7;s6;s7;s2s8;s8;s9;s10;s11;s12;s15s17;s16s18;s3s4s13;s3s14;s5;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19969.inp" -scrdir="/scratch/" chk=000290049.chk nprocshared=4 mem=3GB #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 000290049 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 22 5 8 24 13 37 38 21 22 21 39 40 6 7 23 9 11 10 12 13 14 15 25 16 26 17 27 18 28 21 22 29 19 30 20 31 19 32 20 33 34 35 36 1.4823 1.3823 1.0238 1.4488 1.0203 1.0168 1.3769 1.3579 1.418 1.0184 1.0096 1.5246 1.522 1.1308 1.4049 1.3994 1.402 1.4019 1.4319 1.4187 1.396 1.089 1.3978 1.0892 1.3993 1.0899 1.3975 1.0904 1.4155 1.3932 1.0837 1.3996 1.0888 1.3986 1.089 1.397 1.0889 1.3986 1.089 1.0881 1.0886 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 8 13 13 37 21 21 21 39 1 1 1 6 6 7 5 5 9 5 5 10 1 1 13 6 6 15 7 7 16 6 6 17 7 7 18 2 2 8 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 3 3 4 3 3 14 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 24 24 37 38 38 22 39 40 40 6 7 23 7 23 23 9 11 11 10 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 8 21 21 22 29 29 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35 4 13 13 14 36 36 123.6233 117.3459 118.7471 109.7745 110.4911 107.4755 117.4415 114.3432 115.8945 111.5235 113.7626 107.4857 107.8266 110.8202 107.4173 109.44 117.7694 122.6244 119.606 119.3875 120.7637 119.8444 119.168 122.411 118.409 120.1592 120.1092 119.7298 119.9559 120.2914 119.7514 120.036 120.55 119.4116 119.9889 119.9952 120.0134 117.6859 124.4702 117.8129 119.2191 120.7426 120.0342 120.1447 119.8968 119.9585 120.1632 119.837 119.9997 120.3021 119.6801 120.0177 120.1457 119.841 120.0133 119.7512 120.0673 120.1815 119.9008 120.0441 120.0551 115.2564 123.3289 121.3158 123.763 115.2621 120.9704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 24 24 24 5 5 24 24 37 37 38 38 22 22 21 21 39 39 40 40 1 1 7 7 23 23 1 1 6 6 23 23 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 1 1 14 14 1 1 13 13 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 2 2 8 8 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 8 8 8 8 13 13 13 13 21 21 22 22 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 7 23 6 7 23 13 14 13 14 8 21 8 21 4 13 14 36 3 13 3 13 9 11 9 11 9 11 10 12 10 12 10 12 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 2 21 2 21 22 29 22 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 3 4 3 4 3 36 3 36 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 35 -76.8345 160.0812 42.1866 96.9586 -26.1257 -144.0203 177.9863 -3.2968 4.2749 -177.0082 116.3148 -61.6106 -125.3241 56.7505 175.2817 -1.1399 0.9458 -179.8151 7.3608 -176.1388 139.2166 -44.283 165.9444 -14.2398 -72.8134 107.0024 46.69 -133.4942 -99.2251 80.008 135.9007 -44.8662 17.6186 -163.1483 -179.9894 0.489 0.189 -179.3326 179.8541 0.4263 -0.3334 -179.7612 179.6285 0.0356 0.3883 -179.2047 -179.5642 1.0052 -0.3346 -179.7652 -0.8517 177.2146 -179.6202 -1.5539 -177.3321 3.3975 1.3942 -177.8763 0.0461 -179.9653 179.5695 -0.4419 -0.2048 179.9518 179.3903 -0.453 0.2445 -179.6446 179.6789 -0.2103 0.0972 -179.8419 179.5276 -0.4115 179.3985 3.1871 1.4756 -174.7359 -1.1161 179.6864 178.1596 -1.0379 -0.1366 179.8173 179.8748 -0.1713 -0.0332 -179.9871 179.8099 -0.144 -0.0085 -179.9624 179.8803 -0.0736 0.0871 -179.9589 -179.9739 -0.0199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12518 LenP2D= 39823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.24D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00408 0.00527 0.00684 0.00956 0.01144 0.01334 0.01429 0.01430 0.01577 0.01833 0.01889 0.01962 0.02006 0.02054 0.02069 0.02080 0.02088 0.02090 0.02093 0.02105 0.02107 0.02108 0.02110 0.02111 0.02113 0.02115 0.02117 0.02119 0.02124 0.02172 0.02337 0.02423 0.02613 0.02946 0.04829 0.06057 0.06863 0.14486 0.15671 0.15951 0.15981 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16012 0.16034 0.16152 0.16166 0.16469 0.18790 0.20042 0.21988 0.21999 0.22005 0.22014 0.22357 0.22467 0.23237 0.23599 0.23701 0.24285 0.24632 0.24921 0.25200 0.25510 0.26003 0.30338 0.30714 0.30997 0.32899 0.33943 0.34780 0.34895 0.34916 0.34931 0.34933 0.34939 0.34959 0.34976 0.35025 0.35214 0.35656 0.38627 0.39480 0.40589 0.41505 0.41655 0.41705 0.41757 0.41967 0.43353 0.44124 0.44316 0.44789 0.45078 0.45140 0.45322 0.45665 0.45698 0.45771 0.45905 0.46049 0.46138 0.46609 0.48760 0.49309 0.51286 0.52174 RFO step: Lambda=-6.08168053D-08. 1 2 3 0.00230751 0.00000293 0.00000000 0.00000114 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.77909 2.61812 1.93945 2.72654 1.93225 1.93257 2.59986 2.57747 2.62337 1.92111 1.91812 2.91032 2.90870 2.10378 2.68036 2.67123 2.68018 2.67618 2.70311 2.69989 2.66686 2.07442 2.66800 2.07348 2.67294 2.06931 2.67225 2.07039 2.69504 2.65849 2.06515 2.67544 2.07112 2.67425 2.07077 2.67032 2.07123 2.67119 2.07098 2.07092 2.07089 2.07285 2.17677 2.08818 1.99141 2.05429 2.06008 2.00107 2.03463 2.05460 2.11288 2.11394 1.98812 1.88786 1.88126 1.97329 1.86420 1.86286 2.07967 2.12742 2.07609 2.07668 2.12889 2.07663 2.05621 2.15935 2.06763 2.10666 2.08536 2.09115 2.10709 2.08284 2.09325 2.10349 2.07519 2.10442 2.10163 2.08484 2.09665 2.06838 2.14900 2.06567 2.06074 2.12412 2.09800 2.09530 2.09283 2.09505 2.09397 2.09383 2.09537 2.09895 2.09012 2.09409 2.09914 2.09000 2.09404 2.08586 2.09793 2.09937 2.08789 2.09755 2.09774 2.01943 2.15489 2.10883 2.18276 2.01030 2.09010 -1.40722 2.66611 0.65797 1.99613 -0.21373 -2.22187 -2.95959 0.17852 -0.06694 3.07116 1.95551 -1.16861 -1.80705 1.35202 3.13980 0.00762 -0.00240 3.13262 0.01413 -3.13660 3.09252 -0.05821 2.91120 -0.22963 -1.20750 1.93485 0.83627 -2.30457 -1.42605 1.66729 2.63868 -0.55116 0.59413 -2.59572 3.13672 0.00309 -0.00561 -3.13924 -3.13712 0.01850 0.00523 -3.12234 3.09748 -0.04215 0.00267 -3.13695 -3.09166 0.06274 0.00169 -3.12711 0.00750 3.13246 -3.13079 -0.00583 -3.12756 0.04179 0.01052 -3.10331 0.00226 3.14096 3.13587 -0.00862 -0.00497 3.13429 3.13464 -0.00929 -0.00152 -3.13498 3.12581 -0.00766 -0.00375 -3.14035 3.12496 -0.01164 3.12063 -0.01110 -0.00352 -3.13524 -0.00667 -3.14142 3.10760 -0.02715 0.00153 3.13673 -3.13717 -0.00197 0.00288 3.13934 -3.13637 0.00008 -0.00190 -3.13710 3.13155 -0.00365 0.00145 -3.13501 3.13803 0.00158 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 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 -0.00002 0.00002 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00005 0.00006 0.00006 0.00017 0.00017 -0.00003 -0.00022 0.00025 0.00006 -0.00005 0.00027 0.00024 0.00055 -0.00003 -0.00007 -0.00004 -0.00009 -0.00007 -0.00006 -0.00008 -0.00006 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00009 -0.00003 0.00000 0.00002 0.00004 -0.00005 -0.00003 -0.00006 0.00001 0.00000 -0.00005 0.00006 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00005 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00008 0.00000 0.00020 -0.00011 -0.00003 -0.00009 -0.00005 -0.00005 0.00016 0.00001 -0.00001 -0.00005 -0.00007 0.00011 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00013 0.00017 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00001 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-0.00033 -0.00004 -0.00004 0.00013 0.00003 0.00005 0.00018 -0.00015 -0.00009 -0.00005 0.00001 0.00006 0.00020 0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00010 -0.00017 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00018 0.00011 -0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00022 0.00036 0.00019 -0.00014 -0.00036 -0.00020 -0.00001 0.00026 -0.00001 -0.00003 0.00009 -0.00002 0.00013 -0.00001 -0.00015 -0.00005 -0.00004 0.00000 0.00004 -0.00023 0.00021 0.00003 -0.00016 0.00015 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00015 -0.00013 -0.00003 0.00002 0.00001 -0.00015 0.00009 0.00005 -0.00004 0.00006 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00007 -0.00006 0.00012 0.00005 0.00000 -0.00005 0.00296 0.00292 0.00291 -0.00079 -0.00083 -0.00083 -0.00254 -0.00281 0.00104 0.00077 0.00047 0.00066 -0.00076 -0.00057 0.00012 0.00020 -0.00018 0.00003 -0.00156 -0.00163 0.00238 0.00230 -0.00215 -0.00235 -0.00210 -0.00231 -0.00226 -0.00246 0.00239 0.00262 0.00229 0.00251 0.00251 0.00273 -0.00028 -0.00027 -0.00008 -0.00008 0.00023 0.00033 0.00003 0.00013 0.00027 0.00028 0.00005 0.00006 -0.00033 -0.00048 -0.00011 -0.00026 -0.00019 -0.00037 0.00007 -0.00011 0.00041 0.00012 0.00014 -0.00015 0.00008 0.00002 0.00008 0.00002 0.00006 0.00004 0.00005 0.00003 0.00002 0.00005 -0.00008 -0.00006 0.00007 0.00005 0.00022 0.00020 -0.00025 -0.00017 -0.00006 0.00003 0.00001 -0.00021 0.00029 0.00007 -0.00003 -0.00008 0.00003 -0.00002 -0.00010 -0.00007 -0.00008 -0.00005 -0.00002 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00006 0.00003 2.77876 2.61808 1.93941 2.72667 1.93228 1.93262 2.60004 2.57731 2.62328 1.92106 1.91813 2.91038 2.90889 2.10382 2.68031 2.67121 2.68017 2.67616 2.70320 2.69972 2.66689 2.07441 2.66803 2.07346 2.67294 2.06933 2.67224 2.07035 2.69487 2.65859 2.06513 2.67541 2.07111 2.67422 2.07077 2.67034 2.07122 2.67120 2.07098 2.07091 2.07088 2.07286 2.17699 2.08854 1.99160 2.05415 2.05972 2.00086 2.03461 2.05486 2.11286 2.11391 1.98821 1.88784 1.88139 1.97328 1.86405 1.86282 2.07963 2.12742 2.07613 2.07645 2.12910 2.07666 2.05605 2.15950 2.06763 2.10664 2.08539 2.09113 2.10708 2.08285 2.09325 2.10347 2.07534 2.10429 2.10161 2.08486 2.09665 2.06824 2.14909 2.06572 2.06069 2.12418 2.09798 2.09529 2.09282 2.09507 2.09397 2.09382 2.09540 2.09894 2.09014 2.09407 2.09915 2.09002 2.09400 2.08587 2.09794 2.09936 2.08789 2.09757 2.09771 2.01936 2.15483 2.10895 2.18281 2.01031 2.09005 -1.40426 2.66902 0.66088 1.99535 -0.21456 -2.22270 -2.96213 0.17571 -0.06590 3.07193 1.95598 -1.16795 -1.80782 1.35144 3.13992 0.00781 -0.00258 3.13266 0.01257 -3.13823 3.09490 -0.05591 2.90906 -0.23198 -1.20960 1.93254 0.83401 -2.30703 -1.42365 1.66991 2.64097 -0.54865 0.59664 -2.59299 3.13644 0.00281 -0.00569 -3.13932 -3.13689 0.01883 0.00525 -3.12221 3.09774 -0.04187 0.00272 -3.13690 -3.09198 0.06226 0.00158 -3.12737 0.00731 3.13210 -3.13073 -0.00594 -3.12715 0.04191 0.01066 -3.10346 0.00234 3.14098 3.13595 -0.00860 -0.00492 3.13432 3.13469 -0.00926 -0.00149 -3.13494 3.12573 -0.00771 -0.00368 -3.14030 3.12518 -0.01144 3.12038 -0.01126 -0.00357 -3.13521 -0.00666 3.14156 3.10789 -0.02707 0.00150 3.13665 -3.13714 -0.00199 0.00279 3.13927 -3.13645 0.00003 -0.00192 -3.13707 3.13150 -0.00364 0.00148 -3.13500 3.13809 0.00161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.008102 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.476543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 22 5 8 24 13 37 38 21 22 21 39 40 6 7 23 9 11 10 12 13 14 15 25 16 26 17 27 18 28 21 22 29 19 30 20 31 19 32 20 33 34 35 36 1.4706 1.3854 1.0263 1.4428 1.0225 1.0227 1.3758 1.3639 1.3882 1.0166 1.015 1.5401 1.5392 1.1133 1.4184 1.4136 1.4183 1.4162 1.4304 1.4287 1.4112 1.0977 1.4118 1.0972 1.4145 1.095 1.4141 1.0956 1.4262 1.4068 1.0928 1.4158 1.096 1.4152 1.0958 1.4131 1.096 1.4135 1.0959 1.0959 1.0959 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 5 8 13 13 37 21 21 21 39 1 1 1 6 6 7 5 5 9 5 5 10 1 1 13 6 6 15 7 7 16 6 6 17 7 7 18 2 2 8 8 8 22 9 9 19 10 10 20 11 11 19 12 12 20 15 15 17 16 16 18 3 3 4 3 3 14 1 1 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 24 24 37 38 38 22 39 40 40 6 7 23 7 23 23 9 11 11 10 12 12 13 14 14 15 25 25 16 26 26 17 27 27 18 28 28 8 21 21 22 29 29 19 30 30 20 31 31 19 32 32 20 33 33 17 34 34 18 35 35 4 13 13 14 36 36 124.7198 119.6441 114.0993 117.702 118.0339 114.6526 116.5755 117.7199 121.0589 121.1199 113.9108 108.1662 107.7884 113.0611 106.8107 106.7343 119.1564 121.8922 118.9514 118.985 121.9762 118.9822 117.8119 123.7216 118.4662 120.7025 119.4822 119.8138 120.7275 119.3381 119.9343 120.5213 118.8996 120.5741 120.4147 119.4523 120.1289 118.5097 123.1286 118.3544 118.0714 121.7029 120.2065 120.0518 119.9103 120.0377 119.9759 119.9679 120.0561 120.261 119.755 119.9824 120.2717 119.7482 119.9795 119.5112 120.2026 120.2852 119.6273 120.1805 120.1915 115.7047 123.466 120.827 125.0632 115.1819 119.7539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 8 8 8 24 24 24 5 5 24 24 37 37 38 38 22 22 21 21 39 39 40 40 1 1 7 7 23 23 1 1 6 6 23 23 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 1 1 14 14 1 1 13 13 6 6 25 25 7 7 26 26 6 6 27 27 7 7 28 28 2 2 8 8 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 12 12 33 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 8 8 8 8 13 13 13 13 21 21 22 22 21 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 7 23 6 7 23 13 14 13 14 8 21 8 21 4 13 14 36 3 13 3 13 9 11 9 11 9 11 10 12 10 12 10 12 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 2 21 2 21 22 29 22 29 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 3 4 3 4 3 36 3 36 17 34 17 34 18 35 18 35 15 34 15 34 16 35 16 -80.6276 152.7566 37.6989 114.37 -12.2457 -127.3035 -169.572 10.2282 -3.8356 175.9646 112.0424 -66.9564 -103.5364 77.4648 179.8975 0.4364 -0.1376 179.486 0.8096 -179.714 177.1883 -3.3353 166.7997 -13.157 -69.1846 110.8587 47.9148 -132.0419 -81.7065 95.5288 151.1853 -31.5793 34.041 -148.7237 179.7208 0.1768 -0.3213 -179.8653 -179.7438 1.06 0.2995 -178.8967 177.4723 -2.4149 0.1531 -179.7341 -177.1388 3.5945 0.0966 -179.1701 0.4297 179.477 -179.3813 -0.334 -179.196 2.3942 0.603 -177.8068 0.1294 179.9638 179.6719 -0.4937 -0.285 179.5814 179.6015 -0.5321 -0.0869 -179.6214 179.0957 -0.4387 -0.2148 -179.9286 179.0469 -0.6669 178.7988 -0.6357 -0.2015 -179.636 -0.3823 180.0101 178.0523 -1.5553 0.0876 179.7214 -179.7466 -0.1127 0.1653 179.8708 -179.701 0.0045 -0.1089 -179.7424 179.4245 -0.209 0.0828 -179.6227 179.7959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.556781 5.893904 5.630834 6.144077 4.348564 7.297880 4.350407 8.142260 7.993031 2.514907 8.912130 2.512255 9.210938 0.000000 4.640782 5.311737 2.082473 4.421535 5.111402 5.325876 6.556176 3.432178 6.003021 6.990230 5.395426 7.671254 3.869013 2.171167 6.668088 8.383736 6.125925 8.960489 6.727821 9.278989 3.305406 1.096907 4.659531 5.454641 6.309508 6.395686 5.220645 7.663297 2.501145 7.393492 8.885819 6.501729 9.836195 7.487039 10.346317 0.000000 3.411559 1.022505 4.238439 3.071283 4.776373 5.913020 5.118310 3.165184 7.228452 5.168888 5.959556 5.866289 2.121062 4.411930 8.358429 5.950276 7.288749 6.561854 8.389132 6.603913 2.945588 4.771304 5.127643 2.821347 7.498822 4.960052 5.137926 6.201455 5.321354 9.351170 6.333008 7.593795 7.328164 9.398505 7.394940 5.849170 0.000000 3.317041 1.022672 4.297269 3.190397 4.751950 5.503970 5.266882 3.117428 6.912560 5.748950 5.154516 5.738777 2.124755 4.384874 7.835512 6.594352 6.337248 6.581482 7.591701 6.974891 3.013125 4.789755 5.363078 2.747945 7.420908 5.770075 4.160437 5.768724 5.265595 8.898585 7.204020 6.435112 7.182426 8.513456 7.814507 5.869091 1.721545 0.000000 5.735683 3.941871 2.481236 1.016609 7.038124 7.735543 8.061378 4.519306 8.943205 8.292434 7.477916 9.004319 3.351420 4.711995 9.800992 9.400784 8.483784 10.032935 9.598005 10.217739 2.067264 3.838600 7.045653 5.809937 9.351880 7.783300 6.667975 9.093672 5.773181 10.764739 9.772017 8.543535 10.831765 10.432723 11.133899 4.484443 4.050356 4.171829 0.000000 4.998562 2.602585 3.277057 1.015026 6.430988 7.257689 7.209954 4.082885 8.582253 7.429032 6.991192 8.008365 2.667162 4.801368 9.521179 8.389321 8.115034 8.903926 9.317604 9.081997 2.100332 4.419209 6.649237 4.779462 9.002031 7.074038 6.069230 8.134728 5.888350 10.541202 8.781358 8.183967 9.639703 10.211106 9.930245 5.337161 2.592690 2.697763 1.769291 0.000000 0.3532559 0.1982680 0.1436089 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= 249 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12476 LenP2D= 39614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 248 249 249 250 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.166211368024 -914.274244996184 -0.108033628160 -914.469159162603 -0.194914166419 -914.475140231977 -0.005981069374 -914.492835415658 -0.017695183681 -914.495447698691 -0.002612283033 -914.495512718244 -0.000065019553 -914.495532960272 -0.000020242028 -914.495328298660 0.000204661612 -914.495335697462 -0.000007398802 -914.495334399631 0.000001297830 -914.495335972156 -0.000001572525 -914.495335996502 -0.000000024346 -914.495335998066 -0.000000001564 -914.495335998192 -0.000000000126 -914.495335998215 -0.000000000023 -914.495335998 16 9.104875510155e+02 -5.461275400613e+03 1.969093693867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.57181197e-01 2.71263371e-01 -9.96588562e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007008042 -0.006177884 0.004257261 0.004686068 -0.001111388 0.004474781 0.007166387 0.005340175 -0.003053147 -0.005367359 -0.008208863 0.001645680 0.013274899 0.006262659 0.002283226 0.003561213 0.005704355 0.006096382 0.007847443 -0.005025509 0.008676015 -0.001249232 0.004609499 -0.007725312 -0.001358977 0.000544245 0.002864655 0.001370044 0.001815322 0.004222226 0.004647599 0.003156302 -0.005393156 0.001953616 -0.004389429 -0.006100227 -0.006538203 -0.005689135 0.007603363 -0.005756105 -0.002179536 0.003559311 -0.006716144 -0.004883036 0.006609865 -0.002495187 0.007327315 0.007592895 0.003212082 -0.003689045 -0.008343128 -0.004142978 -0.000411641 -0.009244974 -0.002274909 -0.010145232 -0.002496949 -0.008633411 0.006352000 -0.001591355 0.009689445 -0.000728956 0.006320438 0.006640008 -0.001398919 0.000792333 -0.004950076 0.002687122 -0.011892739 0.006614745 0.002398153 0.000179350 -0.001589841 0.003078794 0.004483413 0.003201542 -0.000637310 0.003745864 0.002634635 0.003340632 -0.000275236 0.000365693 -0.003403614 -0.001709580 -0.003162426 -0.003543791 0.003762017 -0.002932571 -0.002787077 0.002955590 -0.001545903 0.003180276 0.003162799 0.001831985 -0.002261176 -0.003882545 -0.002555320 -0.000284459 -0.003909824 -0.000994824 -0.005131598 -0.001098594 -0.004067438 0.002749039 -0.000617696 -0.001286053 0.000214613 -0.000516571 -0.001702603 0.012314443 0.001296903 -0.001115868 -0.004362176 -0.013956421 0.002277530 -0.001875112 0.008042106 -0.003531463 0.007249942 -0.012819017 0.013956421 0.005190173 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -914.507894505372 -914.507960722805 -0.000066217433 -914.507962856549 -0.000002133744 -914.508026901486 -0.000064044937 -914.508031600415 -0.000004698929 -914.508029656877 0.000001943538 -914.508032443920 -0.000002787043 -914.508032487432 -0.000000043512 -914.508032488255 -0.000000000824 -914.508032488395 -0.000000000140 -914.508032488442 -0.000000000046 -914.508032488 11 9.097958986779e+02 -5.435627723796e+03 1.956822220848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218310 IEndB= 218310 NGot= 402653184 MDV= 402517307 LenX= 402517307 LenY= 402451330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.003282 -13.995551 -13.992706 -13.963406 -9.957450 -9.949769 -9.940097 -9.920182 -9.918041 -9.913104 -9.911454 -9.910823 -9.910488 -9.909831 -9.909752 -9.907167 -9.904892 -9.903892 -9.903585 -9.902676 -9.899267 -9.880277 -0.870019 -0.851666 -0.806514 -0.793839 -0.779566 -0.772195 -0.717505 -0.679335 -0.676646 -0.672702 -0.670373 -0.648785 -0.614260 -0.558488 -0.551997 -0.549738 -0.540593 -0.537085 -0.515097 -0.488876 -0.478892 -0.465311 -0.460181 -0.455689 -0.434717 -0.431198 -0.419086 -0.411521 -0.400902 -0.396332 -0.392509 -0.378508 -0.377024 -0.372734 -0.370233 -0.364889 -0.361200 -0.344161 -0.327385 -0.319111 -0.316218 -0.311910 -0.302559 -0.300077 -0.296154 -0.281663 -0.249440 -0.232905 -0.230277 -0.223242 -0.217525 -0.215060 -0.179384 -0.171030 -0.168456 -0.046876 -0.044495 -0.036831 -0.031112 -0.020492 -0.000435 0.044515 0.082752 0.087674 0.092664 0.097004 0.097776 0.106396 0.110972 0.116071 0.127798 0.129241 0.129682 0.132922 0.138506 0.139921 0.147306 0.151593 0.154075 0.159744 0.162773 0.176526 0.178312 0.186628 0.200134 0.201665 0.206446 0.213698 0.224842 0.229549 0.238473 0.249328 0.251533 0.254330 0.260970 0.267912 0.274450 0.278319 0.280339 0.291113 0.294026 0.296800 0.304433 0.310394 0.315647 0.322098 0.334285 0.335633 0.343062 0.347954 0.349923 0.358857 0.363568 0.366442 0.368541 0.368919 0.372243 0.381491 0.384945 0.389623 0.391950 0.397842 0.401825 0.411321 0.412555 0.416076 0.425212 0.427005 0.431440 0.438198 0.441621 0.441985 0.448099 0.460695 0.461497 0.483670 0.483894 0.490822 0.498293 0.508606 0.512267 0.519734 0.536695 0.546190 0.559686 0.563819 0.582062 0.591335 0.601528 0.610986 0.614951 0.617632 0.622442 0.627589 0.637899 0.642078 0.649728 0.661293 0.682267 0.684618 0.689018 0.695731 0.705588 0.711573 0.733081 0.751501 0.759819 0.775186 0.790249 0.819116 0.857944 0.880599 0.892906 0.907918 0.911492 0.917125 0.921047 0.931628 0.945285 0.953396 0.958209 0.968289 0.974396 0.983759 0.994671 1.012876 1.033082 1.047445 1.052618 1.076416 1.081706 1.088130 1.129678 1.132352 1.149412 1.172580 1.192036 1.192379 1.215703 1.231923 1.260325 1.291471 1.330317 1.344880 1.357344 1.391238 1.468051 1.483689 1.499232 1.527079 1.555113 1.644585 22.291237 22.342237 22.387353 22.542792 22.551694 22.554447 22.562005 22.574414 22.613646 22.641822 22.661445 22.677139 22.684717 22.707618 22.716470 22.757912 22.778943 22.784726 31.483216 31.505762 31.585018 31.594479 22.044994 22.046476 22.049223 22.046548 15.956552 15.957637 15.956017 15.954471 15.955699 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39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15908 0.83113 0.80985 0.76758 0.93549 1.10660 1.08132 0.09143 0.35279 0.30977 1.15913 0.83133 0.81328 0.75617 1.24049 0.94148 0.94042 0.61597 0.20823 0.20883 1.15970 0.83042 0.88084 0.73548 1.12472 0.90604 0.91198 0.28787 0.11823 0.12234 1.15905 0.83137 0.81612 0.74036 0.97017 1.10015 1.08383 0.20954 0.38134 0.34766 1.17430 0.81393 0.72159 0.71615 0.82474 0.87855 0.91056 0.04812 0.05605 0.17508 1.17441 0.81387 0.75376 0.42678 0.83023 0.88258 0.86729 0.04229 -0.11499 -0.10116 1.17440 0.81386 0.75132 0.43184 0.86262 0.86579 0.85090 -0.07115 -0.05085 -0.03176 1.17443 0.81401 0.77213 0.29517 0.85322 0.85901 0.85308 -0.09938 0.02839 0.05160 1.17437 0.81404 0.74997 0.55402 0.82886 0.90987 0.87884 0.18574 0.06287 0.22924 1.17439 0.81401 0.75200 0.55663 0.87800 0.87638 0.85646 0.17626 0.10142 0.22941 1.17438 0.81401 0.75066 0.56442 0.83791 0.90841 0.86874 0.21662 0.06885 0.19774 1.17439 0.81400 0.75264 0.56007 0.86081 0.90334 0.84843 0.08154 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0.25701 0.51582 0.25467 0.51794 0.25846 0.49441 0.20929 0.49469 0.20634 0.48862 0.18954 0.49456 0.21102 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.445035 -0.715342 -0.077617 -0.639584 -0.319066 0.424935 0.403024 0.398336 -0.387824 -0.414952 -0.401737 -0.377108 -0.067980 -0.303264 -0.235280 -0.233033 -0.234738 -0.230606 -0.244798 -0.240881 0.100461 -0.353215 0.223318 0.337151 0.236785 0.241561 0.264756 0.256879 0.239921 0.224321 0.227251 0.224937 0.226753 0.227030 0.229506 0.223604 0.296305 0.298971 0.321840 0.294417 0.00000 -7.66173607e-01 9.85925893e-01 -9.65183306e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9474 2.5060 -2.4533 4.0113 -130.1496 -113.6739 -119.7781 9.2618 -12.4316 -4.4479 -8.9491 7.5267 1.4224 9.2618 -12.4316 -4.4479 -27.8136 12.7972 -4.0679 -7.5969 71.2479 -63.3047 9.5818 6.6621 -8.0606 -24.1063 -5973.2622 -3083.0990 -733.6288 62.8047 -184.0677 -30.5894 89.8643 -21.5906 17.1278 -1361.8948 -1101.1218 -634.3806 -156.5186 -92.3550 -10.2472 0 -914.5080325 6.063E-9 1.896E-5 -6.65344,5.595893,1.057547,6.885949,-9.2425907,-3.3069262 C01 [X(C18H18N4)] -0.7661736 0.9859259 -0.9651833 @ 0.000013237 0.000044795 0.000027680 -0.000048194 0.000010831 0.000020902 -0.000012609 -0.000021165 0.000036687 -0.000009370 -0.000071107 -0.000026758 0.000030665 -0.000011062 -0.000005144 0.000005250 -0.000016436 0.000005113 -0.000006045 0.000009710 0.000001392 -0.000018770 -0.000058401 -0.000004756 0.000013822 0.000014016 0.000004781 0.000013649 -0.000016313 0.000008981 -0.000014588 0.000021569 -0.000003880 -0.000002856 0.000001847 -0.000001659 0.000061734 -0.000018808 0.000008818 -0.000048681 0.000017882 -0.000016200 -0.000009736 -0.000006720 -0.000003347 -0.000013819 0.000010635 0.000003269 0.000002319 0.000001384 -0.000015078 0.000001507 -0.000008893 -0.000001169 -0.000008553 0.000000055 0.000000995 0.000006222 0.000017088 0.000024818 -0.000039789 0.000018789 -0.000039713 0.000069631 0.000011471 -0.000030292 -0.000011354 0.000002819 -0.000006114 -0.000007866 -0.000009083 0.000006347 0.000003804 -0.000000927 0.000007087 0.000005497 -0.000000739 0.000006634 0.000009860 -0.000000922 -0.000003764 -0.000003658 0.000003184 0.000004729 0.000007006 -0.000009825 -0.000003709 -0.000001817 -0.000001276 0.000000977 0.000007723 0.000002267 0.000012759 -0.000006740 0.000001183 -0.000007716 -0.000005200 0.000008285 0.000008887 -0.000004177 -0.000001473 -0.000005818 -0.000002427 0.000003400 0.000011736 -0.000004477 -0.000004634 -0.000001834 0.000016274 0.000015948 -0.000002297 0.000002052 -0.000004352 -0.000027628 0.000005312 0.000015071 -0.000000791 0.000005160 0.000029906 0.000005076 272.21939999999984 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,14,22,6,7,8,13,5,21,2,4,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:40NNN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s1;s6;s7;s6;s7;s2s8;s8;s9;s10;s11;s12;s15s17;s16s18;s3s4s13;s3s14;s5;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000290049 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21939999999984 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,14,22,6,7,8,13,5,21,2,4,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:40NNN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s1;s6;s7;s6;s7;s2s8;s8;s9;s10;s11;s12;s15s17;s16s18;s3s4s13;s3s14;s5;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20730.inp" -scrdir="/scratch/" chk=000290049-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290049 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000067 0.102930 0.027340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.492350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.5015981651 256 600 256 77 77 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21939999999984 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,14,22,6,7,8,13,5,21,2,4,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:40NNN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s1;s6;s7;s6;s7;s2s8;s8;s9;s10;s11;s12;s15s17;s16s18;s3s4s13;s3s14;s5;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765845 0.000000 4.250644 3.793535 0.000000 4.858148 2.926158 2.340244 0.000000 1.470631 4.215453 5.259738 6.216673 0.000000 2.523999 5.175142 5.796832 6.977294 1.540077 0.000000 2.437914 4.756637 6.533704 7.164771 1.539217 2.568685 0.000000 1.385449 2.469419 2.866323 3.733868 2.530450 3.327753 3.728619 0.000000 3.818017 6.539723 6.836810 8.237105 2.551890 1.418387 3.213252 4.557839 0.000000 3.193874 5.077810 6.891408 7.411742 2.548818 3.825613 1.418292 4.287789 4.306975 0.000000 2.901198 5.070395 5.696969 6.742655 2.582686 1.413554 3.606596 3.478061 2.439473 4.945550 0.000000 3.356912 5.449073 7.594801 8.067443 2.585235 2.986119 1.416174 4.731496 3.499252 2.442035 3.725582 0.000000 2.411403 1.442824 2.467927 2.447490 3.797995 4.642903 4.748427 1.430424 5.939346 5.146248 4.576915 5.654530 0.000000 2.481632 3.769624 2.458467 4.176080 3.023861 3.462348 4.456933 1.428721 4.409308 5.007898 3.674886 5.541548 2.456736 0.000000 4.974255 7.583569 7.659415 9.145795 3.859147 2.459161 4.511430 5.605223 1.411243 5.666709 2.823300 4.521666 6.947387 5.327603 0.000000 4.439491 5.994672 8.186200 8.489542 3.857090 4.989842 2.459906 5.586776 5.347691 1.411845 6.055073 2.825986 6.301241 6.397798 6.620952 0.000000 4.310638 6.359323 6.660697 7.825541 3.880370 2.455538 4.801160 4.768197 2.818592 6.168421 1.414459 4.700141 5.824761 4.737111 2.443804 7.207029 0.000000 4.556243 6.308930 8.786252 9.065864 3.880509 4.379180 2.456187 5.933027 4.722661 2.819361 5.106044 1.414092 6.720867 6.823825 5.673168 2.445104 5.997698 0.000000 5.176976 7.510617 7.585359 8.966875 4.384212 2.844451 5.175032 5.697031 2.448916 6.476725 2.451928 5.041918 6.903062 5.471487 1.415782 7.456837 1.413072 6.251433 0.000000 5.002913 6.556121 9.052762 9.261151 4.381611 5.216449 2.843604 6.298849 5.524478 2.447956 6.124572 2.452141 7.007342 7.193522 6.627236 1.415154 7.137502 1.413534 7.363097 0.000000 3.706468 2.522856 1.375787 1.388227 4.976335 5.694275 6.057085 2.453105 6.907465 6.388852 5.548001 7.026972 1.426155 2.788733 7.825886 7.578195 6.655560 8.122139 7.719945 8.371031 0.000000 3.729366 4.215318 1.363936 3.578062 4.422716 4.812444 5.821543 2.431462 5.699033 6.262092 4.854019 6.920307 2.772602 1.406811 6.494120 7.633381 5.765891 8.182393 6.527877 8.498446 2.330688 0.000000 2.098208 4.674113 5.081853 6.310502 1.113273 2.145444 2.143677 2.696179 2.723737 2.640303 3.330963 3.402883 4.027029 2.779568 4.082032 4.030253 4.511453 4.567117 4.816301 4.820618 5.014137 4.111255 0.000000 1.026314 2.267617 4.734981 4.850071 2.170055 3.253777 2.535220 2.033217 4.556559 3.155704 3.501915 3.235735 2.494681 3.355421 5.699737 4.183443 4.897644 4.240663 5.844467 4.641516 3.913433 4.463267 2.905207 0.000000 4.162899 6.927872 7.212485 8.647165 2.736799 2.179318 3.108493 4.933051 1.097738 3.905387 3.433937 3.562449 6.334894 4.754819 2.176484 4.877722 3.916322 4.609839 3.442516 5.180571 7.306660 6.043806 2.587354 4.879907 0.000000 3.219590 4.957278 6.339054 6.968431 2.730181 4.142587 2.177257 4.013541 4.625729 1.097239 5.302181 3.435129 4.844049 4.581708 6.032834 2.177911 6.568417 3.916590 6.882229 3.442085 5.939315 5.717163 2.421252 3.332153 4.151403 0.000000 2.513297 4.194507 5.138673 5.898619 2.778489 2.166414 3.797878 2.965984 3.428142 5.072127 1.095033 3.956185 3.813119 3.449048 3.918217 6.175849 2.185286 5.295445 3.446900 6.271855 4.807571 4.524071 3.624513 2.944441 4.332948 5.394116 0.000000 3.511840 5.629263 7.644317 8.173969 2.793109 2.644855 2.175246 4.828321 3.183827 3.434690 3.056699 1.095601 5.776211 5.573534 3.948295 3.921512 3.846527 2.180669 4.237201 3.444657 7.117369 6.942681 3.748089 3.479043 3.549870 4.339233 3.355823 0.000000 2.781420 4.671756 3.428484 5.266370 2.759447 2.908808 4.251622 2.208289 3.583982 4.881591 3.334083 5.318302 3.462740 1.092829 4.459711 6.291403 4.261160 6.636933 4.753617 7.054447 3.879959 2.172644 2.335552 3.783929 3.886723 4.499642 3.446707 5.309565 0.000000 5.945114 8.608950 8.548866 10.134637 4.727501 3.449630 5.241012 6.570800 2.176076 6.271283 3.919273 5.222467 7.945095 6.197635 1.095988 7.132116 3.438617 6.231934 2.181531 7.118314 8.792993 7.324136 4.803724 6.678545 2.503542 6.621476 5.014157 4.723020 5.248655 0.000000 5.221787 6.532085 8.654224 8.892510 4.725233 5.946555 3.450442 6.237898 6.260197 2.177086 7.054922 3.921774 6.855232 7.010908 7.559850 1.095807 8.232984 3.439548 8.459307 2.181013 8.051910 8.157413 4.723496 4.952526 5.687019 2.506763 7.151658 5.017275 6.943253 8.015491 0.000000 4.937643 6.613933 6.899141 7.925839 4.758248 3.445015 5.681642 5.264313 3.914603 7.064278 2.177345 5.498062 6.131917 5.273451 3.438717 8.081360 1.096048 6.753799 2.178546 7.950028 6.865608 6.141554 5.443419 5.430178 5.012340 7.473388 2.515436 4.574193 4.943608 4.346986 9.120459 0.000000 5.397681 7.038096 9.643819 9.851784 4.759674 5.019698 3.446101 6.782613 5.292598 3.915270 5.562964 2.176833 7.530341 7.692361 6.037393 3.439394 6.276988 1.095917 6.495828 2.178823 8.945030 9.054602 5.524861 5.038041 5.276041 5.012499 5.761404 2.507835 7.493949 6.548155 4.347076 6.940926 0.000000 6.243939 8.493160 8.428754 9.844590 5.480064 3.940330 6.235785 6.708117 3.442710 7.536554 3.446005 6.009675 7.874543 6.414802 2.183214 8.471863 2.181658 7.148031 1.095884 8.304544 8.623151 7.375343 5.888453 6.896218 4.348303 7.957646 4.354958 5.148998 5.686968 2.515695 9.478630 2.513468 7.286779 0.000000 6.059300 7.428616 10.071346 10.168932 5.477399 6.282002 3.939462 7.344652 6.526708 3.441953 7.159991 3.445457 7.980352 8.268174 7.568955 2.182397 8.123827 2.181054 8.311332 1.095866 9.343197 9.556781 5.893904 5.630834 6.144077 4.348564 7.297880 4.350407 8.142260 7.993032 2.514907 8.912130 2.512256 9.210939 0.000000 4.640783 5.311737 2.082474 4.421536 5.111402 5.325876 6.556176 3.432178 6.003022 6.990230 5.395426 7.671254 3.869013 2.171167 6.668088 8.383736 6.125924 8.960489 6.727820 9.278989 3.305406 1.096906 4.659531 5.454641 6.309507 6.395686 5.220645 7.663296 2.501145 7.393492 8.885818 6.501730 9.836195 7.487039 10.346317 0.000000 3.411560 1.022505 4.238438 3.071283 4.776373 5.913020 5.118311 3.165184 7.228453 5.168889 5.959557 5.866290 2.121063 4.411930 8.358429 5.950277 7.288750 6.561855 8.389132 6.603913 2.945587 4.771304 5.127643 2.821347 7.498822 4.960053 5.137926 6.201456 5.321354 9.351171 6.333008 7.593796 7.328164 9.398506 7.394940 5.849170 0.000000 3.317040 1.022672 4.297269 3.190397 4.751950 5.503970 5.266882 3.117428 6.912560 5.748951 5.154517 5.738778 2.124755 4.384874 7.835512 6.594352 6.337248 6.581483 7.591700 6.974890 3.013125 4.789755 5.363077 2.747944 7.420908 5.770075 4.160437 5.768724 5.265595 8.898586 7.204020 6.435112 7.182427 8.513456 7.814507 5.869091 1.721546 0.000000 5.735683 3.941872 2.481236 1.016609 7.038124 7.735542 8.061378 4.519307 8.943206 8.292434 7.477916 9.004320 3.351419 4.711994 9.800993 9.400784 8.483784 10.032936 9.598005 10.217738 2.067265 3.838601 7.045652 5.809937 9.351880 7.783300 6.667976 9.093672 5.773181 10.764740 9.772016 8.543536 10.831765 10.432723 11.133899 4.484443 4.050356 4.171829 0.000000 4.998562 2.602586 3.277057 1.015025 6.430988 7.257688 7.209954 4.082885 8.582253 7.429032 6.991192 8.008366 2.667161 4.801367 9.521179 8.389322 8.115034 8.903926 9.317604 9.081996 2.100332 4.419210 6.649236 4.779462 9.002031 7.074038 6.069230 8.134729 5.888350 10.541202 8.781358 8.183968 9.639703 10.211106 9.930245 5.337162 2.592689 2.697763 1.769291 0.000000 C18H18N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21939999999984 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,14,22,6,7,8,13,5,21,2,4,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,21.2/rA:40NNN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s1;s6;s7;s6;s7;s2s8;s8;s9;s10;s11;s12;s15s17;s16s18;s3s4s13;s3s14;s5;s1;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s22;s2;s2;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3532559 0.1982680 0.1436089 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= 14196 NPrTT= 72906 LenC2= 12476 LenP2D= 39614. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -914.195964259916 -914.299589448014 -0.103625188098 -914.481561267152 -0.181971819138 -914.485712638131 -0.004151370979 -914.505355346859 -0.019642708728 -914.507830157937 -0.002474811079 -914.507891160806 -0.000061002868 -914.507911848046 -0.000020687240 -914.508007834321 -0.000095986275 -914.508014889864 -0.000007055544 -914.508013364119 0.000001525745 -914.508015274579 -0.000001910460 -914.508015305392 -0.000000030812 -914.508015306964 -0.000000001573 -914.508015307096 -0.000000000132 -914.508015307115 -0.000000000019 -914.508015307 16 9.097959620567e+02 -5.435627825706e+03 1.956822250178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218734 IEndB= 218734 NGot= 402653184 MDV= 402516883 LenX= 402516883 LenY= 402450906 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.19D+02 9.44D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.34D+02 2.42D+00. 120 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.87D-01 6.09D-02. 120 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.51D-04 1.51D-03. 91 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 7.68D-08 2.07D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 6.73D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.70D-15 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 584 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.165 0.409 231.469 0.618 -2.363 168.373 467.598 -1.606 410.518 1.108 -4.279 346.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5686.800S 2018-04-12T20:22:20.000+02:00 -14.00329 -13.99554 -13.99270 -13.96340 -9.95745 -9.94977 -9.94010 -9.92019 -9.91805 -9.91310 -9.91145 -9.91083 -9.91049 -9.90983 -9.90975 -9.90717 -9.90489 -9.90389 -9.90358 -9.90267 -9.89926 -9.88028 -0.87002 -0.85167 -0.80651 -0.79383 -0.77958 -0.77219 -0.71751 -0.67933 -0.67664 -0.67270 -0.67037 -0.64879 -0.61426 -0.55849 -0.55200 -0.54974 -0.54059 -0.53708 -0.51510 -0.48888 -0.47889 -0.46532 -0.46017 -0.45569 -0.43472 -0.43120 -0.41909 -0.41152 -0.40090 -0.39633 -0.39251 -0.37851 -0.37702 -0.37273 -0.37024 -0.36489 -0.36120 -0.34416 -0.32738 -0.31911 -0.31622 -0.31191 -0.30256 -0.30008 -0.29615 -0.28166 -0.24944 -0.23291 -0.23027 -0.22324 -0.21752 -0.21506 -0.17938 -0.17104 -0.16846 -0.04687 -0.04449 -0.03683 -0.03111 -0.02049 -0.00043 0.04452 0.08275 0.08767 0.09267 0.09699 0.09778 0.10639 0.11097 0.11607 0.12780 0.12924 0.12968 0.13293 0.13851 0.13992 0.14731 0.15160 0.15408 0.15975 0.16277 0.17652 0.17832 0.18663 0.20015 0.20168 0.20646 0.21371 0.22485 0.22956 0.23847 0.24933 0.25155 0.25436 0.26098 0.26793 0.27443 0.27833 0.28037 0.29109 0.29404 0.29678 0.30443 0.31040 0.31564 0.32210 0.33430 0.33565 0.34307 0.34795 0.34993 0.35886 0.36358 0.36645 0.36855 0.36895 0.37224 0.38150 0.38494 0.38964 0.39192 0.39786 0.40181 0.41130 0.41257 0.41609 0.42520 0.42701 0.43144 0.43817 0.44162 0.44202 0.44811 0.46071 0.46151 0.48368 0.48389 0.49082 0.49829 0.50861 0.51226 0.51973 0.53670 0.54619 0.55969 0.56385 0.58206 0.59134 0.60151 0.61100 0.61496 0.61764 0.62244 0.62760 0.63788 0.64210 0.64975 0.66130 0.68224 0.68464 0.68902 0.69574 0.70562 0.71157 0.73308 0.75148 0.75982 0.77517 0.79024 0.81910 0.85793 0.88061 0.89290 0.90791 0.91149 0.91712 0.92104 0.93162 0.94528 0.95341 0.95821 0.96829 0.97439 0.98374 0.99466 1.01291 1.03309 1.04746 1.05262 1.07641 1.08172 1.08812 1.12967 1.13235 1.14941 1.17258 1.19205 1.19238 1.21572 1.23193 1.26033 1.29149 1.33034 1.34489 1.35735 1.39126 1.46806 1.48368 1.49924 1.52708 1.55512 1.64457 22.29124 22.34224 22.38735 22.54279 22.55169 22.55445 22.56201 22.57441 22.61365 22.64182 22.66145 22.67714 22.68472 22.70762 22.71647 22.75791 22.77894 22.78473 31.48322 31.50577 31.58502 31.59447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.445300 -0.715396 -0.077613 -0.639613 -0.318564 0.424675 0.403080 0.398491 -0.387784 -0.415051 -0.401487 -0.377229 -0.067907 -0.303321 -0.235324 -0.233120 -0.234765 -0.230522 -0.244792 -0.240905 0.100516 -0.353237 0.223249 0.337161 0.236776 0.241553 0.264687 0.256931 0.239923 0.224330 0.227287 0.224948 0.226729 0.227021 0.229516 0.223592 0.296292 0.298956 0.321827 0.294390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C C C C C C C C C C C -0.108138 -0.120148 -0.077613 -0.023397 -0.095315 0.424675 0.403080 0.398491 -0.151008 -0.173498 -0.136800 -0.120298 -0.067907 -0.063398 -0.010995 -0.005832 -0.009817 -0.003794 -0.017771 -0.011389 0.100516 -0.129645 0.00000 -6.33040389e-01 -1.10277124e+00 9.35151511e-01 2.68164735e+02 4.08875708e-01 2.31468606e+02 6.18103122e-01 -2.36332941e+00 1.68373213e+02 -11.1927 -6.9876 -0.0007 -0.0004 -0.0003 6.1116 20.4215 23.8790 28.3335 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1807 23.5956 28.2513 39.8305 56.1143 63.1355 122.3362 138.3805 151.7777 198.9500 210.8734 226.3546 237.1137 260.4919 285.8203 295.8494 298.3976 364.7931 401.7832 403.2389 417.6593 444.7883 467.7141 486.4628 508.1928 511.5740 532.8674 544.7766 577.4459 611.9009 615.8949 621.9352 626.7235 648.8198 669.4168 704.5230 706.5995 728.4770 749.2486 750.6218 772.4365 794.7377 834.3445 840.2039 856.1440 859.4691 870.9868 926.7671 933.9567 940.9094 951.2644 980.1262 981.7209 990.5482 991.1536 997.0114 997.7633 1015.5813 1026.7942 1027.2750 1078.2301 1081.5156 1108.8632 1113.7404 1147.1953 1171.0280 1172.1578 1181.9674 1187.2184 1190.5447 1209.3136 1217.0408 1262.0269 1298.8713 1313.6750 1322.5870 1337.2511 1345.5511 1350.9034 1381.7596 1388.2879 1402.9554 1436.3121 1441.1446 1452.4727 1480.5095 1482.1909 1511.3834 1562.9308 1578.3152 1592.1413 1595.0255 1596.4543 1611.1500 1614.0434 1623.9432 2927.4086 3111.8247 3118.2043 3120.4241 3124.4906 3126.2314 3137.5068 3138.5168 3149.0670 3150.0410 3162.8679 3163.9223 3169.4167 3469.1930 3475.6440 3557.1614 3590.4777 3714.4358 3.8280 4.4743 5.3291 4.1511 4.9094 5.0314 4.4178 1.5416 2.8769 3.2106 4.9133 4.8102 4.6594 3.9656 4.7260 3.9708 4.1756 1.1223 2.8225 2.8261 1.1248 4.4095 3.7232 4.6504 1.0740 3.3812 7.0296 4.1756 4.2120 5.7892 6.1407 4.6007 2.4670 4.2377 1.7546 1.9356 1.8828 3.3631 3.0865 2.2657 2.1156 1.5554 3.6742 5.6624 1.2500 1.2492 3.2884 1.4455 1.5707 1.3828 2.0757 1.3942 1.4177 5.2449 5.9954 1.3240 1.3376 3.7125 2.2508 2.1915 1.6363 1.5996 1.8905 1.3559 2.1542 1.0538 1.0541 1.1845 1.2522 1.9165 3.1403 2.4076 1.6399 1.3880 1.7063 1.5508 1.6516 1.8037 2.8235 7.0161 6.2784 2.0471 2.1771 2.1609 2.9858 2.2700 2.2854 4.0896 3.7994 3.1130 5.8032 2.7565 2.5932 6.0119 6.0164 1.2577 1.0824 1.0873 1.0867 1.0893 1.0862 1.0867 1.0918 1.0916 1.0959 1.0948 1.1010 1.1015 1.0947 1.0567 1.0617 1.0436 1.1010 1.1047 0.0009 0.0015 0.0025 0.0039 0.0091 0.0118 0.0390 0.0174 0.0390 0.0749 0.1287 0.1452 0.1543 0.1585 0.2275 0.2048 0.2191 0.0880 0.2685 0.2707 0.1156 0.5140 0.4799 0.6484 0.1634 0.5214 1.1760 0.7301 0.8275 1.2771 1.3724 1.0485 0.5709 1.0511 0.4633 0.5660 0.5539 1.0515 1.0209 0.7521 0.7437 0.5788 1.5069 2.3552 0.5398 0.5437 1.4698 0.7315 0.8072 0.7213 1.1066 0.7891 0.8050 3.0321 3.4702 0.7754 0.7846 2.2560 1.3981 1.3626 1.1208 1.1024 1.3696 0.9910 1.6704 0.8514 0.8533 0.9750 1.0398 1.6005 2.7059 2.1011 1.5388 1.3796 1.7349 1.5983 1.7401 1.9240 3.0358 7.8925 7.1295 2.3740 2.6463 2.6442 3.7113 2.9315 2.9581 5.5040 5.4682 4.5690 8.6673 4.1319 3.8940 9.1946 9.2345 1.9542 5.4651 6.2032 6.2256 6.2493 6.2478 6.2573 6.3326 6.3355 6.4030 6.4007 6.4895 6.4963 6.4790 7.4932 7.5567 7.7804 8.3628 8.9802 0.0455 0.5590 0.5425 1.2749 0.1638 0.5524 2.1574 32.2913 11.8858 18.4771 0.8693 1.2094 0.8961 7.6021 0.7020 15.4823 4.6592 216.2208 0.6000 0.2875 194.6202 13.6675 3.0647 7.7686 17.0061 1.6501 5.0465 13.3616 20.3122 4.7218 1.5972 11.1106 38.8161 1.3424 40.3471 45.7029 51.1807 19.2623 20.9384 41.6808 22.4043 47.8819 7.1871 5.3031 0.0612 0.3345 3.9589 0.8180 2.7810 0.6121 18.9072 0.0204 0.0652 0.3144 0.7532 0.3333 0.2843 2.5608 9.2009 11.6931 9.6244 9.3091 7.9658 1.7387 14.2525 0.9908 0.0607 16.8971 3.8690 3.3601 40.9074 19.8542 14.5912 10.0371 12.5450 13.7134 15.6612 18.4595 140.7025 0.4649 5.2985 35.9768 18.6690 15.9901 156.3160 12.3716 19.8870 90.7897 6.4229 308.3524 7.3934 238.2179 300.7398 9.8155 1.6840 185.7419 21.5623 7.9464 6.0407 27.0451 0.1607 0.0979 21.1360 16.4816 32.1512 30.1943 29.9617 23.2113 14.4201 29.1372 25.9721 68.8167 8.5058 35.5396 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.01 0.02 -0.05 -0.07 -0.02 0.05 0.00 0.01 0.00 -0.06 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.11 0.05 -0.07 0.10 -0.10 0.14 -0.07 -0.07 0.08 -0.13 0.08 -0.10 0.00 -0.01 -0.04 -0.03 0.04 0.03 0.12 0.06 -0.06 0.10 -0.10 0.15 -0.06 -0.07 0.08 -0.13 0.09 -0.10 0.04 0.00 0.01 -0.02 0.00 0.03 0.00 0.02 -0.03 -0.03 0.06 0.03 -0.02 -0.02 0.00 0.01 -0.05 -0.04 0.18 0.10 -0.13 0.19 -0.17 0.24 -0.14 -0.12 0.13 -0.21 0.15 -0.19 -0.04 0.05 0.06 0.20 0.11 -0.12 0.19 -0.17 0.25 -0.12 -0.11 0.14 -0.22 0.16 -0.19 0.05 0.00 0.02 -0.02 0.00 0.04 -0.04 0.09 0.06 0.05 -0.03 -0.10 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