Gaussian 09 GINC-KIMIK2068 CBGUSER 000283965 EM64L-G09RevD.01 26-Mar-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 220.18459999999993 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21547.inp" -scrdir="/scratch/" chk=000283965.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 000283965 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 3 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 4 22 6 4 5 19 20 7 9 10 7 8 21 11 12 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 1.3597 1.4006 1.0103 1.372 1.4857 1.5066 1.1161 1.1154 1.3969 1.4018 1.4037 1.4359 1.4639 1.0683 1.4058 1.406 1.3984 1.0885 1.3965 1.0896 1.3967 1.0884 1.3966 1.0911 1.3978 1.0893 1.3993 1.0895 1.0884 1.3987 1.0885 1.3986 1.0887 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 4 4 4 5 5 19 1 1 3 3 3 9 2 2 7 4 4 6 6 6 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 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 4 22 22 6 5 19 20 19 20 20 3 7 7 9 10 10 7 8 8 6 21 21 11 12 12 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 111.7926 120.6134 127.5579 106.2742 113.4305 109.2585 108.8697 109.4371 110.9185 104.5392 123.8637 106.1607 129.9562 120.3465 119.9027 119.7507 109.6553 122.8771 127.4674 106.1163 127.7127 126.1668 120.0056 120.4008 119.5936 119.9728 120.2977 119.7292 120.0213 119.9138 120.0649 120.0099 120.0347 119.954 120.0261 119.6917 120.2815 120.2316 119.7831 119.9853 120.1892 119.8534 119.9574 119.8342 120.1168 120.049 120.2511 119.8049 119.9438 120.2366 119.779 119.9845 119.8817 120.0557 120.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 22 2 2 22 22 1 1 5 5 19 19 20 20 4 4 19 19 20 20 1 1 3 3 3 3 10 10 3 3 9 9 2 2 8 8 2 2 7 7 6 6 12 12 6 6 11 11 5 5 23 23 5 5 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 31 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 16 16 16 16 17 17 17 17 2 2 4 4 4 4 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 6 6 3 7 3 7 7 8 1 7 1 7 1 7 9 10 9 10 9 10 6 21 6 21 13 23 13 23 14 24 14 24 4 21 4 21 11 12 11 12 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 32 0.305 178.2784 -178.8257 -0.2868 3.3746 -178.0866 -0.2026 179.636 -24.7971 157.0338 -147.1809 34.65 99.2134 -78.9556 110.884 -69.2397 -126.8313 53.045 -12.0041 167.8721 0.1472 -179.1376 178.5643 -0.7205 179.6571 -0.1178 -0.2194 -179.9943 -179.7278 0.3843 0.1492 -179.7387 0.0318 179.3309 -179.7974 -0.4982 153.7666 -26.3089 -26.425 153.4996 179.5915 -0.8407 -0.3336 179.2342 -179.6171 0.6816 0.3077 -179.3936 0.165 -179.7947 179.9412 -0.0185 -0.024 179.9348 179.8638 -0.1774 0.1046 179.9893 -179.4636 0.4212 -0.0526 -179.9965 179.647 -0.297 -0.0393 -179.9681 179.9203 -0.0085 -0.0313 179.8976 -179.9901 -0.0611 0.1521 -179.9646 -179.7324 0.1508 -0.1782 179.9385 179.7656 -0.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7986 LenP2D= 26214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 9.35D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00210 0.00276 0.01486 0.01511 0.01685 0.01706 0.01794 0.01941 0.02037 0.02053 0.02072 0.02082 0.02085 0.02096 0.02104 0.02105 0.02107 0.02110 0.02114 0.02115 0.02120 0.02122 0.02124 0.02155 0.04120 0.04581 0.04913 0.06573 0.10394 0.13619 0.15526 0.15971 0.15998 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16020 0.16152 0.16283 0.21607 0.21922 0.22002 0.22008 0.22031 0.23356 0.23527 0.24139 0.24860 0.24975 0.25553 0.26459 0.31378 0.31963 0.32026 0.32107 0.33826 0.34703 0.34874 0.34884 0.34908 0.34972 0.34993 0.34994 0.35010 0.35062 0.35401 0.37144 0.37758 0.38267 0.41336 0.41579 0.41625 0.41732 0.42096 0.44873 0.45371 0.45467 0.45635 0.45781 0.45815 0.46122 0.46228 0.46806 0.49424 0.51254 0.54148 RFO step: Lambda=-9.10953038D-09. 1 2 3 0.00177538 0.00000130 0.00000000 0.00000075 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 2.61677 2.62137 1.92475 2.60334 2.85436 2.89197 2.09142 2.09427 2.65094 2.67802 2.68342 2.71737 2.78880 2.05561 2.68534 2.68884 2.67335 2.07361 2.66765 2.07303 2.66727 2.07094 2.66319 2.06842 2.67022 2.07071 2.67460 2.07077 2.07041 2.67213 2.07111 2.67571 2.07121 2.07068 1.98371 2.07638 2.22165 1.81450 1.99961 1.87499 1.91481 1.91673 1.90236 1.84935 2.14074 1.83859 2.30291 2.10418 2.10805 2.07078 1.93095 2.10032 2.25192 1.85701 2.19654 2.22964 2.11330 2.09996 2.06992 2.10847 2.08548 2.08923 2.10644 2.08418 2.09257 2.10688 2.09313 2.08318 2.10507 2.06851 2.10960 2.09602 2.09138 2.09578 2.09837 2.09068 2.09414 2.08629 2.09860 2.09829 2.09921 2.08948 2.09450 2.10123 2.08887 2.09308 2.08405 2.09901 2.10013 0.00889 3.09672 -3.10675 -0.00685 0.09397 -3.08932 -0.00733 3.13676 -0.70411 2.49155 -2.83859 0.35708 1.44189 -1.64563 2.25640 -0.90569 -1.91514 1.20596 0.10371 -3.05839 0.00187 -3.13689 3.09626 -0.04250 3.11712 -0.02246 -0.00441 3.13920 -3.11654 0.02750 0.00494 -3.13421 0.00354 -3.14095 -3.14082 -0.00213 3.12543 -0.01657 -0.01316 3.12803 3.14104 -0.00105 -0.00015 3.14094 -3.14116 -0.00031 0.00004 3.14088 0.00142 -3.14138 3.14100 -0.00179 -0.00250 3.13895 3.13664 -0.00510 0.00019 3.14144 -3.14091 0.00034 0.00004 3.14115 -3.14079 0.00033 0.00111 3.14111 -3.13928 0.00072 -0.00057 -3.14057 3.14116 0.00117 -0.00010 -3.14146 -3.14136 0.00047 -0.00001 3.14135 -3.14112 0.00024 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -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 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 0.00000 0.00000 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0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00006 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00005 0.00037 -0.00007 0.00003 -0.00053 -0.00043 0.00005 0.00006 0.00127 0.00113 0.00126 0.00112 0.00131 0.00117 0.00123 0.00107 0.00130 0.00115 0.00117 0.00101 0.00000 -0.00010 0.00012 0.00003 -0.00015 -0.00022 0.00000 -0.00007 0.00014 0.00009 -0.00001 -0.00007 -0.00003 0.00007 -0.00004 0.00006 -0.00014 -0.00016 -0.00012 -0.00014 -0.00004 0.00001 -0.00002 0.00003 0.00005 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00010 0.00007 -0.00001 0.00000 0.00004 0.00005 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00005 0.00001 0.00000 -0.00006 -0.00002 -0.00003 0.00001 0.00005 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00004 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 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-0.00001 -0.00002 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00042 0.00005 0.00003 -0.00042 -0.00045 -0.00002 -0.00001 0.00164 0.00167 0.00168 0.00170 0.00172 0.00175 0.00181 0.00158 0.00184 0.00160 0.00171 0.00147 -0.00003 -0.00003 -0.00006 -0.00005 -0.00026 -0.00030 -0.00003 -0.00007 0.00023 0.00014 0.00000 -0.00009 0.00003 0.00003 0.00003 0.00003 -0.00030 -0.00030 -0.00029 -0.00029 0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00008 0.00005 0.00002 0.00000 0.00011 0.00009 -0.00002 -0.00004 0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 2.61672 2.62137 1.92475 2.60329 2.85433 2.89197 2.09144 2.09428 2.65093 2.67803 2.68344 2.71742 2.78881 2.05561 2.68537 2.68882 2.67333 2.07361 2.66767 2.07303 2.66726 2.07094 2.66321 2.06842 2.67024 2.07071 2.67459 2.07077 2.07041 2.67215 2.07112 2.67570 2.07121 2.07068 1.98371 2.07644 2.22159 1.81452 1.99976 1.87499 1.91483 1.91662 1.90233 1.84931 2.14084 1.83858 2.30282 2.10415 2.10809 2.07076 1.93093 2.10034 2.25191 1.85699 2.19664 2.22955 2.11331 2.09995 2.06992 2.10848 2.08548 2.08923 2.10645 2.08421 2.09253 2.10688 2.09310 2.08321 2.10508 2.06853 2.10958 2.09603 2.09138 2.09578 2.09837 2.09066 2.09416 2.08628 2.09859 2.09832 2.09921 2.08950 2.09448 2.10123 2.08887 2.09309 2.08405 2.09899 2.10014 0.00888 3.09714 -3.10670 -0.00683 0.09354 -3.08977 -0.00735 3.13675 -0.70248 2.49322 -2.83691 0.35878 1.44361 -1.64389 2.25821 -0.90411 -1.91330 1.20756 0.10541 -3.05692 0.00183 -3.13693 3.09620 -0.04256 3.11686 -0.02277 -0.00443 3.13912 -3.11630 0.02764 0.00494 -3.13430 0.00358 -3.14092 -3.14079 -0.00211 3.12513 -0.01687 -0.01345 3.12774 3.14107 -0.00107 -0.00013 3.14091 -3.14119 -0.00031 0.00002 3.14090 0.00145 -3.14137 3.14108 -0.00174 -0.00249 3.13895 3.13675 -0.00500 0.00017 3.14140 -3.14088 0.00035 0.00006 3.14116 -3.14080 0.00030 0.00109 3.14108 -3.13926 0.00072 -0.00058 -3.14056 3.14117 0.00119 -0.00009 -3.14147 -3.14132 0.00049 -0.00002 3.14135 -3.14112 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000005 0.006629 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.153172e-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 R34 1 1 1 2 3 3 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 2 4 22 6 4 5 19 20 7 9 10 7 8 21 11 12 13 23 14 24 16 25 17 26 15 27 15 28 29 18 30 18 31 32 1.3847 1.3872 1.0185 1.3776 1.5105 1.5304 1.1067 1.1082 1.4028 1.4171 1.42 1.438 1.4758 1.0878 1.421 1.4229 1.4147 1.0973 1.4117 1.097 1.4115 1.0959 1.4093 1.0946 1.413 1.0958 1.4153 1.0958 1.0956 1.414 1.096 1.4159 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 4 4 4 5 5 19 1 1 3 3 3 9 2 2 7 4 4 6 6 6 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 1 1 1 2 3 3 3 3 3 3 4 4 4 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 4 22 22 6 5 19 20 19 20 20 3 7 7 9 10 10 7 8 8 6 21 21 11 12 12 13 23 23 14 24 24 16 25 25 17 26 26 15 27 27 15 28 28 14 29 29 18 30 30 18 31 31 17 32 32 113.658 118.9675 127.2911 103.9629 114.5694 107.429 109.7107 109.8204 108.9974 105.9602 122.6554 105.3432 131.947 120.5605 120.7826 118.6467 110.635 120.3392 129.0256 106.3986 125.8524 127.7489 121.0832 120.319 118.5978 120.8065 119.4894 119.704 120.6902 119.4144 119.8952 120.7154 119.9274 119.3572 120.6119 118.517 120.8711 120.0931 119.8273 120.0796 120.2275 119.7871 119.9854 119.5354 120.2411 120.2234 120.2759 119.7182 120.0059 120.3919 119.6836 119.9246 119.4072 120.2645 120.3283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 22 2 2 22 22 1 1 5 5 19 19 20 20 4 4 19 19 20 20 1 1 3 3 3 3 10 10 3 3 9 9 2 2 8 8 2 2 7 7 6 6 12 12 6 6 11 11 5 5 23 23 5 5 24 24 8 8 25 25 8 8 26 26 9 9 27 27 10 10 28 28 11 11 30 30 12 12 31 1 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 16 16 16 16 17 17 17 2 2 4 4 4 4 6 6 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 6 6 3 7 3 7 7 8 1 7 1 7 1 7 9 10 9 10 9 10 6 21 6 21 13 23 13 23 14 24 14 24 4 21 4 21 11 12 11 12 16 25 16 25 17 26 17 26 15 27 15 27 15 28 15 28 18 30 18 30 18 31 18 31 14 29 14 29 13 29 13 29 17 32 17 32 16 32 16 0.5093 177.429 -178.0038 -0.3927 5.384 -177.005 -0.4201 179.7229 -40.3427 142.7554 -162.6392 20.459 82.614 -94.2879 129.2822 -51.8923 -109.7294 69.0962 5.9419 -175.2326 0.107 -179.7307 177.4025 -2.4352 178.5979 -1.2871 -0.2524 179.8626 -178.5643 1.5755 0.2833 -179.5769 0.2031 -179.9633 -179.9558 -0.1222 179.0739 -0.9493 -0.7538 179.223 179.9684 -0.06 -0.0087 179.9629 -179.975 -0.018 0.0023 179.9593 0.0813 -179.9875 179.9661 -0.1028 -0.1434 179.8485 179.7161 -0.292 0.0107 179.9912 -179.9611 0.0194 0.0023 179.9748 -179.9537 0.0188 0.0637 179.9722 -179.8673 0.0412 -0.0328 -179.9413 179.9754 0.0668 -0.006 -179.9926 -179.9864 0.0269 -0.0005 179.9862 -179.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.359719 0.000000 2.547172 3.701527 0.000000 1.400590 2.285717 1.485732 0.000000 2.924746 4.254820 1.506572 2.501452 0.000000 2.185621 1.372041 3.728492 2.264250 4.678248 0.000000 2.236560 2.295569 2.612384 1.396931 3.830801 1.435899 0.000000 3.593828 2.491220 5.121182 3.692761 6.128424 1.463913 2.600426 0.000000 3.689196 5.043204 2.523631 3.516926 1.401782 5.638919 4.887683 7.100541 0.000000 3.390091 4.577046 2.519683 3.160250 1.403728 5.048802 4.341387 6.429383 2.426585 0.000000 4.637503 3.715443 5.679639 4.399729 6.811028 2.485476 3.088685 1.405791 7.912678 7.029322 0.000000 4.268513 2.969985 6.173689 4.706970 7.062995 2.490600 3.812998 1.406015 7.889274 7.388749 2.430095 0.000000 4.645096 5.964449 3.807372 4.707223 2.424669 6.726650 6.099175 8.183831 1.398368 2.796971 9.041174 8.901235 0.000000 4.410200 5.575006 3.803739 4.446199 2.425335 6.239665 5.670260 7.608396 2.798044 1.396505 8.279254 8.459903 2.420365 0.000000 4.951617 6.198731 4.309041 5.087570 2.802486 6.989190 6.431467 8.411264 2.424385 2.423563 9.206411 9.161544 1.397814 1.399323 0.000000 5.936055 4.888580 7.068633 5.781953 8.203974 3.765866 4.469348 2.427167 9.291362 8.397427 1.396717 2.798751 10.413448 9.624457 10.566158 0.000000 5.653528 4.351177 7.469967 6.018213 8.413517 3.769302 4.995635 2.427462 9.271493 8.699284 2.799149 1.396603 10.292565 9.779546 10.527092 2.421084 0.000000 6.363980 5.147261 7.859174 6.472240 8.918734 4.268374 5.263363 2.804481 9.902062 9.148386 2.423944 2.423608 10.981466 10.306761 11.168403 1.398683 1.398613 0.000000 3.385572 4.379540 1.116149 2.132393 2.152835 4.130298 2.822840 5.397381 3.284251 2.773735 5.687102 6.601969 4.464157 4.103325 4.793877 7.057685 7.811045 8.010639 0.000000 3.124123 4.216933 1.115369 2.126815 2.171113 4.188330 3.058549 5.520218 2.628912 3.439349 6.100184 6.498974 4.020905 4.589595 4.823155 7.448417 7.777293 8.194152 1.764905 0.000000 3.279082 3.321450 3.018915 2.217772 4.397295 2.239123 1.068325 2.972006 5.486308 4.916330 2.993421 4.289287 6.752635 6.297935 7.100515 4.306585 5.286825 5.296631 2.875376 3.328581 0.000000 1.010303 2.066077 2.877646 2.169666 2.739780 3.143522 3.221008 4.493484 3.235362 3.144928 5.594293 5.008650 3.975711 3.901112 4.265955 6.863199 6.396572 7.208061 3.828774 3.426826 4.240024 0.000000 3.951563 5.246876 2.735919 3.711061 2.165503 5.773228 4.997780 7.200056 1.088508 3.415922 8.040325 7.933714 2.156372 3.886534 3.408092 9.393778 9.303073 9.961792 3.564677 2.381153 5.539936 3.589141 0.000000 3.433304 4.412528 2.722289 3.078256 2.164035 4.692073 3.990896 5.963875 3.414019 1.089560 6.406104 7.014785 3.886529 2.159149 3.410958 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0.51871 0.24774 0.51884 0.24545 0.52011 0.25271 0.51983 0.25154 0.51992 0.24989 2.8857 0.0524 1.2023 3.1266 -92.0484 -101.0898 -101.7586 3.2469 -5.9296 -3.0340 6.2505 -2.7909 -3.4596 3.2469 -5.9296 -3.0340 -24.9872 20.7285 15.8844 22.1254 10.3445 -39.4169 -0.3362 4.2422 2.2366 23.8512 -7867.7496 -482.5267 -615.6933 -23.7577 -16.0507 -147.4413 44.6446 184.0617 22.7081 -1449.9229 -1486.8383 -174.4385 -43.5208 36.2734 -50.4758 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 0 220.18459999999993 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384738 0.000000 2.543005 3.749096 0.000000 1.387168 2.320199 1.510461 0.000000 3.034117 4.367226 1.530362 2.558470 0.000000 2.176227 1.377628 3.768943 2.274784 4.728371 0.000000 2.218540 2.315573 2.661224 1.402816 3.853796 1.437972 0.000000 3.590122 2.475806 5.186713 3.721121 6.180611 1.475767 2.630228 0.000000 3.990580 5.372309 2.560412 3.713116 1.417148 5.892275 5.071556 7.366476 0.000000 3.381690 4.519885 2.565687 3.103366 1.420003 4.905869 4.198221 6.261724 2.440122 0.000000 4.689109 3.772120 5.773795 4.455858 6.917810 2.522417 3.116498 1.421023 8.162700 7.011625 0.000000 4.240301 2.890256 6.258866 4.750838 7.094368 2.514458 3.886825 1.422872 8.204981 7.095607 2.445302 0.000000 4.982698 6.318963 3.865155 4.901184 2.462335 6.974396 6.261341 8.434381 1.414674 2.822598 9.297205 9.173388 0.000000 4.506532 5.608756 3.865418 4.453271 2.460778 6.159680 5.573371 7.484772 2.820064 1.411659 8.300553 8.192368 2.443677 0.000000 5.202618 6.425152 4.379107 5.205233 2.848956 7.093404 6.475767 8.490538 2.450002 2.451054 9.362304 9.171741 1.413020 1.415340 0.000000 5.991240 4.937484 7.185153 5.855191 8.315221 3.817018 4.527225 2.461801 9.563024 8.353230 1.411460 2.823257 10.680440 9.607983 10.704743 0.000000 5.644684 4.299499 7.577869 6.080155 8.460233 3.809250 5.085608 2.460267 9.596782 8.421491 2.820913 1.409298 10.570587 9.512470 10.536305 2.443460 0.000000 6.398130 5.156529 7.987286 6.553264 9.008168 4.325934 5.353026 2.850186 10.215229 8.988686 2.450342 2.451531 11.265138 10.161921 11.245001 1.414032 1.415923 0.000000 3.397565 4.430666 1.106732 2.123150 2.171507 4.137540 2.804574 5.428146 3.213681 2.931761 5.758314 6.644977 4.440618 4.237400 4.855796 7.150610 7.879482 8.106715 0.000000 3.011725 4.200932 1.108241 2.153798 2.162035 4.262443 3.209864 5.648454 2.619978 3.462276 6.227057 6.690471 4.032602 4.622264 4.854040 7.619671 8.000324 8.414646 1.768493 0.000000 3.274028 3.365230 3.059445 2.222311 4.373753 2.272938 1.087783 3.046645 5.600035 4.731827 3.022285 4.440137 6.829630 6.133603 7.059675 4.385665 5.457528 5.444066 2.803819 3.557197 0.000000 1.018535 2.078718 2.858380 2.161868 2.881986 3.138117 3.212303 4.487647 3.571174 3.219101 5.660305 4.951409 4.389284 4.105391 4.621403 6.926642 6.358488 7.231199 3.859286 3.227432 4.241556 0.000000 4.306569 5.673524 2.759467 3.970686 2.177927 6.149175 5.290172 7.611911 1.097305 3.435879 8.373578 8.471350 2.178026 3.917362 3.441796 9.772312 9.853857 10.447834 3.418480 2.354110 5.768352 3.934039 0.000000 3.243395 4.139109 2.765575 2.888181 2.179430 4.337013 3.680385 5.575834 3.434616 1.097002 6.243221 6.440915 3.919589 2.177126 3.443827 7.540564 7.702666 8.195208 2.931875 3.826611 4.157162 3.344297 4.342892 0.000000 4.749262 4.117772 5.328366 4.194974 6.563758 2.747692 2.792222 2.184985 7.823547 6.719224 1.095893 3.442694 9.006047 8.060854 9.114432 2.170220 3.916759 3.438120 5.130036 5.778905 2.335082 5.762502 8.006889 5.956938 0.000000 3.899268 2.520266 6.200174 4.708787 6.864176 2.708473 4.145767 2.170187 7.875200 6.848959 3.431535 1.094560 8.751408 7.837277 8.738210 3.917739 2.183388 3.448273 6.747966 6.610032 4.905108 4.425170 8.161139 6.296026 4.340741 0.000000 5.854954 7.193556 4.737419 5.819097 3.451254 7.900936 7.199139 9.368489 2.178090 3.918353 10.253664 10.075010 1.095772 3.438892 2.179314 11.639976 11.480709 12.207432 5.319695 4.708442 7.765467 5.194425 2.503434 5.015344 9.964942 9.609626 0.000000 5.125184 6.058893 4.739367 5.141096 3.450342 6.589711 6.113322 7.805093 3.915858 2.174973 8.601323 8.440838 3.437920 1.095805 2.180419 9.840494 9.698434 10.345432 5.017507 5.591432 6.654386 4.765899 5.013160 2.502799 8.405050 8.087945 4.346681 0.000000 6.185256 7.358271 5.474697 6.270377 3.944569 8.086271 7.527993 9.457278 3.444145 3.444188 10.357329 10.071433 2.180915 2.182815 1.095614 11.678422 11.423545 12.173249 5.929057 5.928615 8.122054 5.540634 4.347692 4.348865 10.137492 9.587481 2.514019 2.514505 0.000000 6.863304 5.905003 7.790501 6.563300 8.981699 4.694736 5.181026 3.451052 10.248626 9.030308 2.174200 3.919234 11.397221 10.311014 11.429470 1.095986 3.438780 2.179611 7.620092 8.212774 4.826972 7.831920 10.436723 8.189225 2.492045 5.013692 12.364623 10.535291 12.416182 0.000000 6.320798 4.939752 8.428128 6.919202 9.221267 4.684843 6.033925 3.450025 10.306447 9.144267 3.916942 2.171924 11.215474 10.154192 11.149530 3.437976 1.096035 2.180480 8.808054 8.834854 6.487215 6.923565 10.574003 8.455161 5.012794 2.513726 12.098753 10.300222 11.988950 4.346790 0.000000 7.486162 6.227326 9.072192 7.645651 10.098626 5.421688 6.429257 3.945942 11.310631 10.055319 3.443820 3.444715 12.355821 11.213930 12.315597 2.182195 2.184583 1.095756 9.164089 9.491319 6.464313 8.305101 11.539962 9.238723 4.342050 4.356050 13.300156 11.361334 13.232490 2.514377 2.516001 0.000000 1.5735864 0.1516422 0.1480965 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 48006 LenC2= 7951 LenP2D= 26050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.347852086044 -726.425035095594 -0.077183009550 -726.549592393637 -0.124557298043 -726.122495417323 0.427096976314 -726.559743993739 -0.437248576416 -726.607906064456 -0.048162070717 -726.608498143605 -0.000592079149 -726.608696620200 -0.000198476595 -726.608705130539 -0.000008510339 -726.608708224042 -0.000003093504 -726.608776740494 -0.000068516451 -726.608776921574 -0.000000181081 -726.608776859600 0.000000061974 -726.608777008148 -0.000000148548 -726.608777012764 -0.000000004617 -726.608777013040 -0.000000000275 -726.608777013068 -0.000000000028 -726.608777013084 -0.000000000017 -726.608777013 18 7.235103672534e+02 -3.938116755761e+03 1.363055573657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13533134e+00 2.06097956e-02 4.73002280e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000669436 -0.004431987 0.028337276 -0.021808046 0.002165903 -0.019514502 0.004788997 0.003603796 0.018250069 -0.005540948 -0.002214175 -0.004943408 -0.004607505 0.003884563 0.007775729 0.013777921 0.001977939 0.003014851 -0.000088263 0.000886086 -0.016162653 0.011597544 0.002366989 -0.003781085 0.000191304 0.004478476 0.000901710 -0.002804114 -0.004921925 0.000045832 0.001764408 -0.001634152 0.005029811 0.001274719 0.004268231 -0.007811456 0.007754210 0.008589809 -0.003259014 0.001231616 -0.010557833 -0.004372500 0.008535775 -0.001201748 -0.006295441 -0.003239741 -0.005564647 0.007680602 -0.003828708 0.004553723 -0.007395404 -0.011094461 -0.001853033 0.000422066 -0.002299836 0.002860361 -0.004584113 0.002385127 -0.002717745 -0.003243975 -0.001110786 -0.002377125 0.014161006 0.004571198 0.001063699 -0.005131432 -0.001685212 0.004361025 0.002807093 -0.003205566 -0.003212044 0.001380614 0.002970845 -0.002595971 0.002791290 0.002566995 0.001190173 -0.000712796 0.002957746 0.003249638 -0.001101897 0.000905819 -0.003920140 -0.001673140 0.003931267 -0.000671848 -0.002889790 -0.002228540 -0.003145429 0.003423710 -0.002915375 0.002315344 -0.003279874 -0.005417825 -0.000795956 0.000130821 0.028337276 0.006649680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.616143005837 -726.616164791371 -0.000021785534 -726.616164836250 -0.000000044878 -726.616164860106 -0.000000023857 -726.616164883772 -0.000000023666 -726.616164884216 -0.000000000444 -726.616164884236 -0.000000000020 -726.616164884257 -0.000000000021 -726.616164884 8 7.228359337527e+02 -3.914910833830e+03 1.351856165621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.15924 0.83099 0.83480 0.76170 0.95142 1.11228 1.01418 0.16876 0.39199 0.21606 1.16002 0.82999 0.90296 0.82369 0.80119 0.93919 1.08572 -0.00290 0.27637 0.26880 1.17419 0.81415 0.71825 0.71868 0.85741 0.94285 0.90558 0.08775 0.26079 0.18046 1.17438 0.81407 0.76022 0.32190 0.93576 0.82448 0.80532 -0.14216 0.14382 -0.09528 1.17441 0.81401 0.75370 0.39928 0.87406 0.87934 0.82246 -0.06642 -0.14393 0.04581 1.17436 0.81391 0.76538 0.40586 0.92018 0.82018 0.84693 -0.07648 0.19862 0.06863 1.17426 0.81409 0.73769 0.58182 0.88222 0.85290 0.92164 0.08350 0.27078 0.22921 1.17436 0.81383 0.75560 0.45918 0.89624 0.80381 0.90342 -0.09634 0.12161 -0.17434 1.17440 0.81406 0.75169 0.55769 0.88310 0.88969 0.83683 0.10076 0.22200 0.21458 1.17438 0.81403 0.75118 0.55516 0.90484 0.87975 0.82932 0.15733 0.15654 0.14100 1.17437 0.81401 0.74992 0.55884 0.91883 0.79491 0.90099 0.06596 0.22196 0.17633 1.17438 0.81402 0.75244 0.55631 0.91766 0.78971 0.90502 0.06434 0.22547 0.17047 1.17442 0.81415 0.75604 0.52030 0.89549 0.88383 0.82279 0.14324 0.08939 0.11930 1.17442 0.81415 0.75591 0.52590 0.88025 0.89113 0.83160 0.01212 0.15602 0.18420 1.17442 0.81417 0.75528 0.53727 0.89621 0.87153 0.83415 0.12980 0.04605 0.18606 1.17441 0.81411 0.75351 0.52767 0.91185 0.79120 0.90195 0.03016 0.23148 0.11270 1.17441 0.81413 0.75379 0.52966 0.91722 0.78499 0.90224 0.02830 0.20269 0.12639 1.17442 0.81417 0.75533 0.52580 0.92940 0.78752 0.88468 0.15339 0.20018 0.01760 0.50793 0.24793 0.50938 0.25933 0.51333 0.23667 0.48987 0.17345 0.51607 0.24911 0.51413 0.24026 0.51853 0.26203 0.51303 0.21808 0.51582 0.25531 0.51569 0.25439 0.51554 0.25251 0.51663 0.26093 0.51645 0.25970 0.51620 0.25767 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441413 -0.085037 -0.660114 0.457491 0.447268 0.062413 -0.548104 0.342650 -0.444794 -0.363540 -0.376116 -0.369811 -0.218946 -0.225687 -0.244940 -0.249037 -0.233824 -0.242493 0.244141 0.231288 0.249999 0.336678 0.234818 0.245616 0.219444 0.268886 0.228876 0.229926 0.231943 0.222446 0.223844 0.226128 0.00000 1.17648958e+00 -1.40312917e-02 4.24307126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9903 -0.0357 1.0785 3.1791 -92.4267 -104.0954 -99.4104 6.2939 -4.2385 -0.7302 6.2175 -5.4512 -0.7662 6.2939 -4.2385 -0.7302 -7.3833 20.0103 10.9332 24.6496 8.6318 -33.9841 -6.1116 -1.3340 0.8084 25.7817 -7939.6027 -470.8870 -673.4762 29.7018 29.1376 -207.9935 19.7341 183.8886 -11.7176 -1537.5158 -1486.6715 -179.7966 -1.6013 36.6307 -69.9185 0 -726.6161649 7.177E-9 1.145E-5 4.6225432,-4.0528595,-0.5696837,4.6793675,-3.1512309,-0.5428645 C01 [X(C16H14N2)] 1.1764896 -0.0140313 0.4243071 @ -0.000056205 -0.000005446 -0.000045703 0.000042425 -0.000010551 0.000024440 -0.000009703 0.000005651 -0.000005721 -0.000001341 -0.000014995 0.000022512 0.000005230 0.000020407 0.000002113 -0.000015706 0.000009215 -0.000018246 0.000028685 0.000012674 0.000009451 0.000008347 0.000000657 -0.000000823 -0.000003783 -0.000003518 0.000004430 0.000001999 -0.000003120 -0.000009248 -0.000012658 -0.000001157 0.000004417 0.000006813 -0.000000786 0.000002754 0.000003871 -0.000001182 -0.000003739 -0.000005042 -0.000004569 0.000003553 0.000002695 0.000001946 -0.000000833 0.000015293 -0.000001267 0.000009230 -0.000009280 -0.000008087 0.000003544 -0.000005052 0.000002213 -0.000011174 0.000006063 0.000001883 -0.000001862 -0.000001222 0.000003350 -0.000000742 -0.000011698 0.000000153 0.000000693 0.000008162 0.000003648 0.000007048 -0.000001450 0.000005368 -0.000004412 0.000000836 -0.000001483 0.000001905 0.000003254 0.000000472 0.000002553 -0.000000359 -0.000004427 -0.000001979 -0.000000453 0.000002386 -0.000002648 0.000000151 -0.000001519 0.000002388 0.000001274 0.000000552 0.000000097 -0.000002101 0.000000029 0.000002742 0.000001314 -0.000004492 -0.000001626 -0.000000361 -0.000004004 0.000004886 220.18459999999993 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000283965 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22363.inp" -scrdir="/scratch/" chk=000283965-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 000283965 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000024 0.083530 0.030706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.780434e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.6026063790 208 488 208 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.18459999999993 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.384737 0.000000 2.543004 3.749095 0.000000 1.387168 2.320198 1.510461 0.000000 3.034118 4.367226 1.530363 2.558471 0.000000 2.176228 1.377628 3.768942 2.274784 4.728372 0.000000 2.218540 2.315572 2.661224 1.402816 3.853796 1.437972 0.000000 3.590122 2.475806 5.186712 3.721120 6.180611 1.475767 2.630228 0.000000 3.990580 5.372308 2.560412 3.713116 1.417148 5.892274 5.071555 7.366475 0.000000 3.381690 4.519885 2.565687 3.103367 1.420004 4.905870 4.198222 6.261724 2.440122 0.000000 4.689109 3.772120 5.773795 4.455858 6.917811 2.522417 3.116498 1.421023 8.162700 7.011625 0.000000 4.240301 2.890256 6.258866 4.750838 7.094368 2.514458 3.886824 1.422872 8.204981 7.095607 2.445302 0.000000 4.982698 6.318962 3.865155 4.901184 2.462335 6.974396 6.261341 8.434380 1.414674 2.822598 9.297206 9.173388 0.000000 4.506532 5.608756 3.865418 4.453271 2.460778 6.159680 5.573371 7.484772 2.820063 1.411658 8.300553 8.192367 2.443677 0.000000 5.202618 6.425152 4.379108 5.205233 2.848956 7.093405 6.475767 8.490538 2.450003 2.451054 9.362304 9.171741 1.413020 1.415339 0.000000 5.991240 4.937484 7.185152 5.855190 8.315221 3.817018 4.527225 2.461801 9.563023 8.353230 1.411459 2.823257 10.680440 9.607982 10.704743 0.000000 5.644684 4.299499 7.577869 6.080154 8.460233 3.809250 5.085608 2.460267 9.596782 8.421491 2.820912 1.409298 10.570587 9.512470 10.536306 2.443459 0.000000 6.398130 5.156530 7.987285 6.553263 9.008168 4.325934 5.353026 2.850186 10.215228 8.988686 2.450341 2.451532 11.265138 10.161920 11.245001 1.414031 1.415923 0.000000 3.397565 4.430665 1.106733 2.123150 2.171508 4.137539 2.804574 5.428145 3.213681 2.931761 5.758314 6.644976 4.440618 4.237399 4.855797 7.150610 7.879482 8.106715 0.000000 3.011725 4.200932 1.108242 2.153799 2.162035 4.262443 3.209864 5.648454 2.619977 3.462276 6.227058 6.690472 4.032602 4.622263 4.854040 7.619671 8.000324 8.414646 1.768494 0.000000 3.274028 3.365229 3.059444 2.222311 4.373753 2.272938 1.087782 3.046644 5.600035 4.731827 3.022286 4.440137 6.829630 6.133602 7.059675 4.385665 5.457528 5.444066 2.803818 3.557197 0.000000 1.018534 2.078717 2.858380 2.161868 2.881986 3.138117 3.212302 4.487647 3.571174 3.219102 5.660306 4.951408 4.389284 4.105391 4.621404 6.926642 6.358489 7.231198 3.859286 3.227432 4.241556 0.000000 4.306569 5.673523 2.759468 3.970686 2.177927 6.149175 5.290172 7.611911 1.097305 3.435878 8.373579 8.471350 2.178026 3.917361 3.441796 9.772312 9.853858 10.447834 3.418480 2.354110 5.768352 3.934038 0.000000 3.243394 4.139108 2.765574 2.888180 2.179430 4.337013 3.680385 5.575833 3.434616 1.097002 6.243221 6.440914 3.919589 2.177126 3.443827 7.540563 7.702665 8.195207 2.931875 3.826611 4.157162 3.344296 4.342891 0.000000 4.749263 4.117772 5.328366 4.194974 6.563759 2.747692 2.792222 2.184985 7.823547 6.719225 1.095894 3.442694 9.006048 8.060854 9.114432 2.170220 3.916759 3.438119 5.130036 5.778905 2.335082 5.762503 8.006889 5.956938 0.000000 3.899267 2.520266 6.200174 4.708787 6.864176 2.708473 4.145766 2.170187 7.875199 6.848959 3.431535 1.094560 8.751408 7.837276 8.738210 3.917738 2.183389 3.448274 6.747966 6.610033 4.905108 4.425170 8.161139 6.296025 4.340741 0.000000 5.854954 7.193555 4.737420 5.819097 3.451254 7.900936 7.199139 9.368489 2.178090 3.918353 10.253664 10.075010 1.095772 3.438892 2.179315 11.639975 11.480709 12.207431 5.319696 4.708442 7.765466 5.194425 2.503434 5.015344 9.964942 9.609626 0.000000 5.125183 6.058893 4.739367 5.141095 3.450341 6.589711 6.113322 7.805092 3.915858 2.174973 8.601323 8.440838 3.437920 1.095806 2.180419 9.840493 9.698435 10.345431 5.017507 5.591432 6.654385 4.765899 5.013160 2.502799 8.405050 8.087944 4.346681 0.000000 6.185256 7.358271 5.474698 6.270377 3.944569 8.086271 7.527994 9.457278 3.444146 3.444188 10.357330 10.071433 2.180915 2.182816 1.095614 11.678421 11.423545 12.173249 5.929058 5.928615 8.122054 5.540635 4.347692 4.348866 10.137493 9.587481 2.514019 2.514505 0.000000 6.863304 5.905002 7.790501 6.563299 8.981699 4.694736 5.181026 3.451052 10.248625 9.030308 2.174200 3.919233 11.397221 10.311013 11.429470 1.095985 3.438780 2.179611 7.620091 8.212774 4.826972 7.831919 10.436723 8.189224 2.492045 5.013692 12.364623 10.535290 12.416182 0.000000 6.320798 4.939753 8.428127 6.919202 9.221268 4.684843 6.033924 3.450025 10.306446 9.144268 3.916942 2.171924 11.215474 10.154192 11.149530 3.437976 1.096035 2.180480 8.808053 8.834854 6.487215 6.923564 10.574003 8.455161 5.012794 2.513726 12.098753 10.300222 11.988950 4.346790 0.000000 7.486163 6.227326 9.072191 7.645650 10.098626 5.421688 6.429257 3.945942 11.310630 10.055319 3.443819 3.444715 12.355821 11.213930 12.315597 2.182194 2.184582 1.095756 9.164089 9.491320 6.464313 8.305100 11.539962 9.238723 4.342049 4.356051 13.300156 11.361334 13.232490 2.514376 2.516001 0.000000 C16H14N2 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 0 220.18459999999993 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,7,5,8,4,6,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.2/rA:32NN2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;;s1s3;s3;s2;s4s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s7;s1;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5735866 0.1516422 0.1480965 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= 9316 NPrTT= 48006 LenC2= 7951 LenP2D= 26050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 8.90D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -726.372602583207 -726.439982916436 -0.067380333229 -726.555535483801 -0.115552567364 -726.114135881404 0.441399602396 -726.565621289684 -0.451485408280 -726.615126779332 -0.049505489648 -726.615880371587 -0.000753592255 -726.616109955901 -0.000229584314 -726.616120390189 -0.000010434288 -726.616124237452 -0.000003847263 -726.616154410115 -0.000030172663 -726.616154643834 -0.000000233719 -726.616154552288 0.000000091546 -726.616154766157 -0.000000213869 -726.616154775022 -0.000000008865 -726.616154775299 -0.000000000277 -726.616154775324 -0.000000000025 -726.616154775334 -0.000000000010 -726.616154775 18 7.228360016191e+02 -3.914910956825e+03 1.351856194052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811880. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.14D-15 1.01D-09 XBig12= 5.50D+02 1.35D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.14D-15 1.01D-09 XBig12= 9.72D+01 1.76D+00. 96 vectors produced by pass 2 Test12= 9.14D-15 1.01D-09 XBig12= 4.81D-01 9.60D-02. 96 vectors produced by pass 3 Test12= 9.14D-15 1.01D-09 XBig12= 2.43D-04 1.39D-03. 70 vectors produced by pass 4 Test12= 9.14D-15 1.01D-09 XBig12= 7.39D-08 3.17D-05. 13 vectors produced by pass 5 Test12= 9.14D-15 1.01D-09 XBig12= 7.70D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 9.14D-15 1.01D-09 XBig12= 1.54D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 470 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.054 -6.871 148.940 -22.548 3.661 119.155 473.251 -23.087 315.934 -62.271 20.649 231.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1809.900S 2018-03-26T19:05:30.000+02:00 -14.06523 -14.01545 -9.94852 -9.92830 -9.92623 -9.92572 -9.91602 -9.91546 -9.91524 -9.91467 -9.91305 -9.91187 -9.89991 -9.89916 -9.89854 -9.89788 -9.89739 -9.89294 -0.95580 -0.79085 -0.77590 -0.75362 -0.72807 -0.69628 -0.68300 -0.67024 -0.66596 -0.63481 -0.56899 -0.55656 -0.55132 -0.53906 -0.52916 -0.50443 -0.47603 -0.45363 -0.44978 -0.42416 -0.41476 -0.40514 -0.40091 -0.39133 -0.38797 -0.38087 -0.37583 -0.36890 -0.36378 -0.36250 -0.34809 -0.32756 -0.32041 -0.31089 -0.30717 -0.29885 -0.29223 -0.25609 -0.23648 -0.23508 -0.22959 -0.21931 -0.21327 -0.19058 -0.05268 -0.04859 -0.04647 -0.03069 -0.01117 0.04344 0.06040 0.07955 0.08665 0.09231 0.10060 0.11713 0.12416 0.12628 0.12878 0.13518 0.13890 0.13915 0.14649 0.14793 0.15763 0.16420 0.16867 0.18065 0.18830 0.20386 0.20826 0.21931 0.22181 0.22646 0.23089 0.24312 0.25212 0.26311 0.27067 0.27553 0.27778 0.28228 0.28945 0.29484 0.30753 0.31555 0.32289 0.32798 0.33368 0.33795 0.34383 0.34620 0.35557 0.36024 0.36369 0.36822 0.37351 0.38017 0.38497 0.39217 0.39465 0.39650 0.40278 0.40494 0.41268 0.41893 0.42545 0.43387 0.43571 0.44031 0.44064 0.45439 0.46178 0.48230 0.48859 0.49358 0.50129 0.52117 0.53583 0.53851 0.55747 0.57413 0.57984 0.59495 0.60580 0.61498 0.61876 0.62153 0.63797 0.64670 0.65493 0.67469 0.67962 0.70755 0.71179 0.72612 0.75022 0.77149 0.80220 0.83233 0.86836 0.89011 0.89879 0.90833 0.91235 0.92626 0.94463 0.95067 0.96797 0.99688 1.00606 1.01747 1.02852 1.05096 1.06343 1.08498 1.11420 1.13751 1.14688 1.15844 1.19297 1.21770 1.24236 1.27758 1.29949 1.32209 1.37653 1.38911 1.40742 1.47775 1.50362 1.56055 22.27535 22.35936 22.47523 22.52738 22.53282 22.54640 22.56638 22.61844 22.62876 22.66247 22.67095 22.69198 22.72143 22.75312 22.76602 22.79223 31.45747 31.57288 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.441401 -0.085018 -0.660175 0.457520 0.447320 0.062347 -0.548066 0.342593 -0.444842 -0.363550 -0.376091 -0.369719 -0.218933 -0.225721 -0.244916 -0.249008 -0.233821 -0.242475 0.244133 0.231282 0.249994 0.336668 0.234839 0.245599 0.219433 0.268860 0.228866 0.229957 0.231932 0.222433 0.223845 0.226115 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 N N C C C C C C C C C C C C C C C C -0.104733 -0.085018 -0.184760 0.457520 0.447320 0.062347 -0.298071 0.342593 -0.210003 -0.117951 -0.156658 -0.100859 0.009933 0.004236 -0.012984 -0.026575 -0.009977 -0.016360 0.00000 1.15346362e+00 4.76588019e-01 8.28692932e-02 2.90054435e+02 -6.87120291e+00 1.48940297e+02 -2.25476644e+01 3.66137019e+00 1.19155025e+02 -7.3284 -3.3190 -0.0005 -0.0003 0.0005 7.3123 13.4786 22.5751 30.9639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0888 21.9982 30.7825 57.0020 97.9248 111.4505 199.4008 211.6137 246.1091 313.0870 322.5920 376.1901 402.7659 404.2150 455.5090 465.9957 503.8767 576.6940 609.8634 616.0880 621.9705 651.8708 674.8779 691.0624 700.0091 702.8866 719.8493 769.8489 780.3753 805.2802 826.0908 854.3091 858.1293 908.1649 928.1731 932.3759 945.4012 979.9275 980.4374 988.8346 990.4107 998.5931 1000.2212 1015.9187 1019.9068 1026.8314 1048.1756 1077.5010 1082.8303 1134.2006 1169.7458 1171.7549 1174.3858 1188.1326 1189.2505 1192.0360 1211.6867 1268.4330 1289.7661 1317.2234 1333.4232 1365.7297 1382.2864 1382.9349 1414.0406 1431.6534 1441.1136 1448.6834 1464.2727 1484.2991 1515.4002 1561.5350 1588.6458 1594.2306 1614.0877 1619.5880 2978.2230 3027.7161 3117.8442 3121.4884 3122.2725 3129.8487 3135.8041 3143.0144 3147.4593 3156.1027 3165.2810 3167.2007 3227.2500 3603.5142 4.1513 4.4957 4.5079 4.7696 4.4778 5.0246 4.0793 4.8641 5.2921 2.8760 3.7842 5.4065 2.8180 2.8156 4.7280 3.3305 3.5511 5.1420 4.1503 6.4013 3.5373 1.6245 3.8982 2.3976 2.0785 2.7258 1.8367 2.2243 1.8218 3.1151 1.7736 1.2537 1.2461 1.4965 1.4727 7.1949 1.7787 1.3922 1.3699 6.2239 6.1451 1.3170 1.3294 3.7451 3.2228 2.2043 1.9690 1.7043 1.5866 2.7420 1.1825 1.0691 1.0843 1.2016 1.1427 2.0840 2.0638 2.7187 1.7180 1.3714 1.3047 2.3210 7.0879 6.7752 3.2812 2.5773 2.0724 2.5023 1.2070 2.1840 3.7883 4.9042 6.1186 6.0611 6.0926 6.0793 1.0619 1.0982 1.0874 1.0844 1.0870 1.0879 1.0910 1.0934 1.0959 1.0963 1.1015 1.1000 1.0985 1.0819 0.0002 0.0013 0.0025 0.0091 0.0253 0.0368 0.0956 0.1283 0.1889 0.1661 0.2320 0.4508 0.2693 0.2710 0.5780 0.4261 0.5312 1.0076 0.9095 1.4315 0.8062 0.4067 1.0461 0.6746 0.6001 0.7934 0.5608 0.7767 0.6537 1.1902 0.7131 0.5391 0.5406 0.7272 0.7475 3.6852 0.9367 0.7877 0.7759 3.5856 3.5515 0.7738 0.7836 2.2774 1.9752 1.3694 1.2746 1.1658 1.0961 2.0782 0.9533 0.8648 0.8811 0.9994 0.9522 1.7447 1.7852 2.5772 1.6838 1.4020 1.3668 2.5507 7.9792 7.6345 3.8655 3.1123 2.5359 3.0941 1.5247 2.8349 5.1257 7.0456 9.0982 9.0762 9.3520 9.3954 5.5494 5.9317 6.2282 6.2251 6.2435 6.2791 6.3207 6.3638 6.3964 6.4340 6.5021 6.5011 6.7411 8.2773 0.0900 0.0538 0.3221 0.1075 2.5796 0.8712 2.7699 0.6633 0.7044 1.9267 0.2489 0.1065 0.0082 0.2481 3.6743 11.3729 7.9509 2.2871 2.9511 0.1074 8.5129 40.8142 12.6707 41.3644 33.0510 14.0644 67.7943 35.3330 69.0589 10.6949 19.7726 0.7265 0.0466 3.7647 6.1649 12.3041 3.8050 0.0911 0.0982 0.7057 0.4857 0.4332 0.7988 3.7306 13.2868 12.9786 2.8302 16.8994 13.0472 11.0948 3.6671 1.4011 1.3980 4.0868 0.3658 3.8406 0.9728 31.0852 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