Gaussian 09 GINC-KIMIK2024 CBGUSER 000113376 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.17259999999987 1 1 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16829.inp" -scrdir="/scratch/" chk=000113376.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000113376 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 14 14 14 14 14 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 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 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 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 5 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 6 7 10 6 8 11 9 17 18 5 6 12 8 19 20 13 14 21 22 23 24 25 26 15 16 15 27 16 28 29 30 31 32 33 34 35 36 1.3954 1.4037 1.4682 1.4007 1.4036 1.4674 1.3604 1.4806 1.4806 1.2813 1.4135 1.3739 1.3882 1.0826 1.0823 1.4428 1.4422 1.1113 1.108 1.108 1.1054 1.1107 1.1107 1.4355 1.4372 1.3678 1.089 1.3684 1.0892 1.0952 1.0949 1.1066 1.1051 1.1066 1.1051 1.1067 1.1067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 6 6 8 9 9 17 5 4 1 1 2 1 1 8 2 2 7 3 3 13 1 1 1 21 21 22 2 2 2 24 24 25 5 5 15 9 9 15 9 9 16 12 12 13 12 12 14 3 3 3 31 31 32 3 3 3 34 34 35 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 10 10 8 11 11 17 18 18 6 12 2 4 4 8 19 19 7 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 16 16 15 27 27 16 28 28 13 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.914 126.1346 124.9514 108.9053 125.571 125.5237 121.8727 121.8799 116.2473 116.7329 119.8135 106.7063 119.8754 133.4182 107.8567 123.0402 129.1031 107.6177 123.3993 128.983 120.9656 120.9586 118.0759 111.2452 110.7387 110.7387 107.6486 107.6477 108.6977 111.3402 110.7406 110.7407 108.3677 108.3676 107.1423 126.7016 115.1391 118.1593 120.7017 119.7978 119.5005 120.8285 119.7886 119.3829 121.2077 118.3433 120.4491 121.027 118.5343 120.4387 111.1673 111.2925 111.1645 107.12 108.7871 107.1277 111.2971 111.1667 111.1649 107.1203 107.1266 108.7835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 6 5 5 4 4 1 1 19 19 3 3 14 14 3 3 13 13 5 5 16 16 5 5 15 15 9 9 27 27 9 9 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 2 4 2 4 8 19 8 19 21 22 23 21 22 23 1 4 1 4 7 20 7 20 24 25 26 24 25 26 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 12 1 2 15 16 2 20 2 20 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 12 29 12 29 12 30 12 30 0.0012 -180.0 179.9978 -0.0034 -0.001 179.9984 -179.9975 0.0019 0.0216 119.6934 -119.6491 -179.9824 -60.3106 60.3469 -0.001 -179.9996 -179.9992 0.0022 0.0004 179.9982 179.9986 -0.0036 179.9976 -59.3585 59.3538 -0.0003 120.6436 -120.6441 0.0144 -179.9902 179.9814 -0.0233 -60.5531 -179.8747 60.7959 119.4782 0.1566 -119.1729 179.9132 60.5886 -60.7555 -0.1181 -119.4427 119.2132 179.9994 -179.9953 0.0031 0.0032 -179.9993 0.0003 -179.9973 -179.999 0.0033 179.9839 -0.0181 -0.0117 179.9863 -179.9835 0.0172 0.012 -179.9873 -179.9985 0.0027 0.004 -179.9947 179.9986 -0.0014 -0.0037 179.9963 0.0037 -179.9975 -179.9943 0.0044 -0.0045 179.9956 179.9948 -0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53082 LenC2= 8821 LenP2D= 28186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.87D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00626 0.00788 0.00797 0.01035 0.01243 0.01338 0.01511 0.01556 0.01653 0.01656 0.01701 0.01738 0.01824 0.01879 0.01911 0.01915 0.02037 0.02039 0.02045 0.02046 0.02193 0.02203 0.02215 0.02890 0.07087 0.07102 0.07366 0.07374 0.07443 0.07481 0.07619 0.07691 0.15306 0.15869 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16061 0.16415 0.21236 0.22230 0.22910 0.23002 0.24014 0.24385 0.24947 0.25000 0.25000 0.25000 0.25000 0.25042 0.25367 0.32254 0.32510 0.32529 0.32609 0.32803 0.32809 0.32956 0.32957 0.32958 0.32961 0.33124 0.33126 0.33212 0.34252 0.34324 0.34493 0.34569 0.34914 0.34927 0.35688 0.35709 0.36057 0.36553 0.37552 0.38217 0.39285 0.39945 0.40133 0.40522 0.41789 0.45023 0.45785 0.46586 0.48374 0.50683 0.52081 0.54612 0.65592 RFO step: Lambda=-7.49767095D-07. 1 2 0.00120802 0.00000097 0.00000044 0.00000002 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 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 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 2.62593 2.64011 2.78733 2.63191 2.64926 2.79429 2.60118 2.79686 2.79599 2.54018 2.59124 2.62002 2.61596 2.05093 2.05159 2.73683 2.72735 2.07667 2.08303 2.08298 2.08089 2.07873 2.07864 2.71897 2.71144 2.62293 2.06472 2.62775 2.06339 2.06663 2.06864 2.08931 2.07685 2.08933 2.07677 2.08948 2.08952 1.91108 2.17627 2.19583 1.89959 2.21531 2.16828 2.10844 2.10308 2.07166 2.00980 2.01475 1.85900 2.09574 2.32845 1.87300 2.13731 2.27287 1.88211 2.13197 2.26911 2.10951 2.11450 2.05918 1.88509 1.91977 1.91945 1.91301 1.91308 1.91324 1.88676 1.92532 1.92562 1.91872 1.91896 1.88867 2.19713 2.01944 2.06661 2.11381 2.09226 2.07711 2.10313 2.10093 2.07912 2.10562 2.07374 2.10383 2.11802 2.06043 2.10473 1.94183 1.90722 1.94264 1.88570 1.89922 1.88551 1.90868 1.94120 1.94104 1.88654 1.88662 1.89816 -0.00014 3.14046 3.14044 -0.00215 0.00013 -3.14151 -3.14043 0.00111 -0.00090 2.08632 -2.08801 3.13951 -1.05646 1.05240 0.00009 -3.14032 3.14107 0.00065 -0.00001 3.14153 -3.14101 0.00053 -3.13880 -1.04036 1.04547 0.00208 2.10053 -2.09683 -0.00255 3.13790 3.14014 -0.00260 -1.05938 -3.14014 1.06203 2.08113 0.00038 -2.08064 3.13768 1.05535 -1.06317 -0.00283 -2.08517 2.07950 3.13978 3.13567 -0.00723 -0.00393 3.13835 -0.00008 3.14158 3.14158 0.00005 3.13915 -0.00221 -0.00134 3.14049 -3.13847 0.00204 0.00201 -3.14067 -3.13980 0.00094 0.00109 -3.14135 3.14055 -0.00106 -0.00041 3.14117 -0.00020 -3.14093 3.14116 0.00044 -0.00116 3.14045 3.14151 -0.00007 -0.00004 -0.00010 -0.00007 -0.00007 -0.00011 -0.00015 -0.00022 -0.00005 -0.00003 -0.00013 0.00005 -0.00036 0.00006 -0.00001 0.00001 0.00004 0.00012 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00011 -0.00009 0.00002 -0.00013 0.00001 0.00005 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00006 -0.00003 -0.00008 0.00011 0.00002 0.00005 -0.00007 -0.00018 -0.00017 0.00009 -0.00010 0.00001 0.00005 0.00000 -0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00005 0.00004 0.00003 -0.00005 -0.00004 -0.00003 0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 -0.00002 -0.00006 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00020 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00007 0.00003 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0.00005 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00025 -0.00019 -0.00004 -0.00022 -0.00038 -0.00049 -0.00013 -0.00006 0.00000 0.00034 -0.00064 0.00014 -0.00002 0.00000 0.00006 0.00024 0.00003 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00009 0.00040 -0.00025 0.00002 -0.00030 0.00001 0.00012 0.00005 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00031 0.00004 0.00027 -0.00009 -0.00029 0.00038 0.00019 0.00022 -0.00042 -0.00056 0.00008 0.00025 -0.00037 0.00013 0.00024 0.00006 -0.00030 -0.00009 0.00020 -0.00012 -0.00005 0.00009 -0.00005 0.00035 0.00029 0.00024 -0.00040 -0.00036 -0.00012 0.00033 0.00010 0.00009 -0.00017 -0.00015 -0.00021 0.00029 -0.00006 -0.00022 -0.00003 -0.00017 0.00020 0.00004 -0.00019 0.00014 0.00021 -0.00026 0.00004 0.00005 -0.00020 0.00015 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0.00001 0.00013 0.00007 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00035 0.00011 0.00024 -0.00012 -0.00031 0.00043 0.00015 0.00021 -0.00035 -0.00053 -0.00005 0.00031 -0.00039 0.00008 0.00024 0.00006 -0.00030 -0.00009 0.00021 -0.00012 -0.00004 0.00009 -0.00005 0.00034 0.00029 0.00024 -0.00039 -0.00034 -0.00014 0.00031 0.00011 0.00010 -0.00017 -0.00015 -0.00020 0.00017 0.00001 -0.00018 -0.00005 -0.00015 0.00021 0.00006 -0.00019 0.00013 0.00020 -0.00022 0.00002 0.00002 -0.00019 0.00018 -0.00001 0.00008 -0.00004 -0.00004 0.00002 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 -0.00005 0.00007 0.00043 0.00013 0.00032 0.00002 -0.00021 -0.00016 -0.00010 -0.00005 -0.00017 -0.00026 -0.00010 -0.00030 -0.00039 -0.00023 -0.00049 -0.00013 -0.00031 0.00004 0.00036 0.00022 0.00020 0.00005 0.00058 0.00064 0.00052 0.00078 0.00084 0.00071 0.00004 0.00003 0.00005 0.00003 -0.00017 -0.00017 -0.00018 -0.00018 -0.00018 -0.00018 -0.00012 -0.00009 -0.00015 -0.00011 -0.00009 -0.00014 -0.00142 0.00005 -0.00034 0.00004 0.00016 -0.00009 0.00007 -0.00015 0.00001 0.00002 0.00005 0.00004 0.00006 -0.00002 -0.00007 -0.00004 -0.00008 0.00001 0.00002 -0.00012 -0.00011 0.00000 -0.00001 0.00012 0.00011 0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00002 2.62589 2.63990 2.78712 2.63181 2.64903 2.79387 2.60073 2.79671 2.79591 2.53999 2.59154 2.61938 2.61609 2.05090 2.05160 2.73691 2.72763 2.07668 2.08302 2.08297 2.08092 2.07869 2.07863 2.71906 2.71178 2.62272 2.06475 2.62747 2.06340 2.06676 2.06871 2.08932 2.07686 2.08936 2.07677 2.08950 2.08953 1.91073 2.17638 2.19607 1.89948 2.21500 2.16871 2.10859 2.10329 2.07131 2.00927 2.01470 1.85931 2.09535 2.32853 1.87324 2.13737 2.27257 1.88202 2.13218 2.26899 2.10947 2.11459 2.05913 1.88543 1.92006 1.91969 1.91262 1.91273 1.91310 1.88707 1.92543 1.92572 1.91855 1.91881 1.88846 2.19730 2.01945 2.06644 2.11376 2.09211 2.07732 2.10319 2.10074 2.07926 2.10582 2.07352 2.10384 2.11804 2.06024 2.10491 1.94182 1.90731 1.94260 1.88566 1.89924 1.88550 1.90872 1.94117 1.94103 1.88651 1.88658 1.89823 0.00029 3.14060 3.14076 -0.00213 -0.00008 3.14151 -3.14053 0.00106 -0.00107 2.08605 -2.08811 3.13921 -1.05685 1.05217 -0.00039 -3.14045 3.14075 0.00070 0.00035 -3.14144 -3.14081 0.00058 -3.13822 -1.03972 1.04598 0.00287 2.10136 -2.09612 -0.00251 3.13792 3.14019 -0.00257 -1.05956 -3.14031 1.06185 2.08095 0.00020 -2.08083 3.13757 1.05526 -1.06331 -0.00295 -2.08525 2.07936 3.13836 3.13572 -0.00757 -0.00390 3.13851 -0.00017 -3.14154 3.14143 0.00006 3.13917 -0.00217 -0.00130 3.14055 -3.13849 0.00197 0.00197 -3.14075 -3.13979 0.00097 0.00097 -3.14146 3.14055 -0.00107 -0.00029 3.14128 -0.00015 -3.14090 3.14118 0.00044 -0.00120 3.14042 3.14151 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000360 0.000052 0.004852 0.001208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.636616e-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 1 1 1 2 2 2 3 3 3 4 4 5 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 6 7 10 6 8 11 9 17 18 5 6 12 8 19 20 13 14 21 22 23 24 25 26 15 16 15 27 16 28 29 30 31 32 33 34 35 36 1.3896 1.3971 1.475 1.3927 1.4019 1.4787 1.3765 1.48 1.4796 1.3442 1.3712 1.3865 1.3843 1.0853 1.0857 1.4483 1.4433 1.0989 1.1023 1.1023 1.1012 1.1 1.1 1.4388 1.4348 1.388 1.0926 1.3905 1.0919 1.0936 1.0947 1.1056 1.099 1.1056 1.099 1.1057 1.1057 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 7 6 6 8 9 9 17 5 4 1 1 2 1 1 8 2 2 7 3 3 13 1 1 1 21 21 22 2 2 2 24 24 25 5 5 15 9 9 15 9 9 16 12 12 13 12 12 14 3 3 3 31 31 32 3 3 3 34 34 35 1 1 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 10 10 8 11 11 17 18 18 6 12 2 4 4 8 19 19 7 20 20 13 14 14 21 22 23 22 23 23 24 25 26 25 26 26 15 16 16 15 27 27 16 28 28 13 29 29 14 30 30 31 32 33 32 33 33 34 35 36 35 36 36 109.4969 124.6911 125.8119 108.8386 126.9279 124.2335 120.8048 120.4979 118.6973 115.1529 115.4369 106.5126 120.0769 133.4104 107.3151 122.4587 130.2261 107.8368 122.1528 130.0104 120.866 121.1519 117.9821 108.0078 109.9948 109.9762 109.6072 109.6111 109.6208 108.1032 110.3128 110.3302 109.9345 109.9483 108.2128 125.8862 115.7056 118.4082 121.1126 119.8777 119.0097 120.5005 120.3744 119.125 120.6429 118.8167 120.5404 121.3536 118.054 120.5924 111.2586 109.2759 111.3051 108.0428 108.817 108.0319 109.359 111.2228 111.2132 108.0906 108.0956 108.7568 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 17 17 18 18 9 9 9 18 18 18 9 9 9 17 17 17 6 5 5 4 4 1 1 19 19 3 3 14 14 3 3 13 13 5 5 16 16 5 5 15 15 9 9 27 27 9 9 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 5 6 6 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 2 4 2 4 8 19 8 19 21 22 23 21 22 23 1 4 1 4 7 20 7 20 24 25 26 24 25 26 13 14 13 14 31 32 33 31 32 33 34 35 36 34 35 36 12 1 2 15 16 2 20 2 20 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 12 29 12 29 12 30 12 -0.008 179.9352 179.9337 -0.123 0.0077 180.0046 -179.9332 0.0636 -0.0515 119.5371 -119.6341 179.8808 -60.5306 60.2981 0.0052 -179.9271 179.9699 0.0375 -0.0006 -180.0037 -179.9664 0.0305 -179.8401 -59.6082 59.9009 0.1194 120.3513 -120.1396 -0.146 179.7883 179.9168 -0.1489 -60.6982 -179.9166 60.8497 119.2401 0.0217 -119.212 179.7761 60.4673 -60.9149 -0.1624 -119.4712 119.1466 179.8961 179.6606 -0.4143 -0.2253 179.8141 -0.0043 -180.0008 179.9992 0.0027 179.8598 -0.1269 -0.0766 179.9367 -179.8211 0.1167 0.1151 -179.9471 -179.8972 0.054 0.0624 -179.9864 179.9403 -0.0605 -0.0234 179.9758 -0.0114 -179.9619 179.9754 0.0249 -0.0663 179.9346 179.9951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243423 0.000000 8.772109 8.525557 0.000000 2.431081 2.584907 6.385383 0.000000 3.570924 2.955331 5.577457 1.281256 0.000000 1.395406 1.400727 7.748295 1.413510 2.295426 0.000000 1.403712 2.253120 9.996161 3.611971 4.567861 2.277590 0.000000 2.256648 1.403596 9.864571 3.679158 4.288743 2.281697 1.388173 0.000000 7.444944 7.167562 1.360419 5.042344 4.217590 6.394367 8.649107 8.504213 0.000000 1.468245 3.672054 8.805963 2.965566 4.244736 2.553270 2.547069 3.675034 7.554233 0.000000 3.667821 1.467415 8.224543 3.230184 2.977708 2.550823 3.674242 2.552817 6.905621 5.043181 0.000000 4.728005 4.329211 4.208742 2.297768 1.373935 3.575700 5.848919 5.656111 2.848322 5.116681 4.230024 0.000000 6.510054 6.632546 2.439728 4.231435 3.735391 5.641931 7.808731 7.873602 1.442808 6.409614 6.667777 2.442656 0.000000 7.153396 6.456579 2.439116 4.730810 3.643010 5.935790 8.210672 7.846521 1.442208 7.542227 5.943597 2.442477 2.473925 0.000000 5.148834 5.320223 3.682396 2.869168 2.511182 4.281917 6.441038 6.528061 2.442922 5.126454 5.488079 1.435547 1.367826 2.821584 0.000000 5.938678 5.100091 3.683449 3.562846 2.372999 4.661082 6.921006 6.495423 2.444434 6.482553 4.584983 1.437245 2.824220 1.368409 2.464518 0.000000 9.386642 9.453085 1.480577 7.111653 6.508905 8.518722 10.693137 10.730559 2.483946 9.194578 9.327946 5.146578 2.884644 3.812951 4.252467 4.928379 0.000000 9.850966 9.328317 1.480581 7.424543 6.455433 8.719234 10.994761 10.710235 2.484036 10.029956 8.816216 5.146535 3.813636 2.884345 4.926954 4.252743 2.514586 0.000000 2.190824 3.312472 10.949838 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2.468454 0.000000 9.269306 9.402442 1.480032 7.069544 6.532174 8.438607 10.587398 10.659570 2.484314 8.999246 9.360662 5.159501 2.877579 3.818663 4.265478 4.944536 0.000000 9.812607 9.350069 1.479573 7.432923 6.484370 8.707366 10.977126 10.723061 2.480129 9.920688 8.909033 5.160673 3.818315 2.874261 4.950177 4.264804 2.546105 0.000000 2.181116 3.317019 10.899642 4.528936 5.597207 3.305066 1.085304 2.243812 9.561730 2.856410 4.704156 6.816974 8.590927 9.252910 7.217038 7.985728 11.445926 11.961475 0.000000 3.305922 2.182661 10.712572 4.625838 5.085955 3.302652 2.242193 1.085656 9.337108 4.703178 2.827858 6.471813 8.738810 8.624916 7.380899 7.240736 11.582334 11.491337 2.783199 0.000000 2.094142 3.943265 7.674816 2.423759 3.730491 2.607424 3.416481 4.311218 6.470496 1.098929 5.166781 4.294142 5.226568 6.645176 4.001642 5.720766 7.927846 8.950409 3.889311 5.389036 0.000000 2.121914 4.246120 9.268030 3.662927 4.975757 3.244941 2.885728 4.087499 8.055121 1.102290 5.647826 5.756783 6.837669 8.151226 5.606120 7.139332 9.516331 10.523644 2.935180 5.046688 1.798795 0.000000 2.121664 4.245431 9.273216 3.665040 4.974882 3.245248 2.883992 4.085882 8.058948 1.102268 5.647478 5.757907 6.844872 8.150791 5.612762 7.137383 9.525971 10.526085 2.932871 5.044721 1.798821 1.801673 0.000000 4.299703 2.100217 9.337719 4.269098 4.032985 3.424687 3.947345 2.611932 8.006506 5.750794 1.101158 5.311965 7.760550 7.018665 6.548653 5.647329 10.427282 9.869498 4.854292 2.440249 6.023017 6.283286 6.283178 0.000000 4.098643 2.127396 7.818437 3.264013 2.734690 2.901231 4.274612 3.261025 6.500065 5.369748 1.100016 3.888746 6.301536 5.533644 5.158041 4.181855 8.909562 8.367106 5.310252 3.585056 5.359052 5.858705 6.126305 1.802375 0.000000 4.099908 2.127579 7.825396 3.268039 2.734765 2.903228 4.274567 3.260018 6.505727 5.371123 1.099971 3.891727 6.310434 5.533858 5.166502 4.179558 8.920705 8.370835 5.309973 3.582925 5.360518 6.127895 5.859719 1.802490 1.782225 0.000000 6.893606 7.339658 2.708868 4.859229 4.651757 6.219149 8.252435 8.487186 2.206305 6.510096 7.584024 3.440929 1.092602 3.473364 2.142713 3.922287 2.519483 4.184305 9.048997 9.477843 5.427904 7.024586 7.035037 8.683822 7.248683 7.259888 0.000000 8.085209 7.221055 2.717699 5.717545 4.534447 6.826514 9.085853 8.621367 2.206557 8.510180 6.576985 3.445271 3.476746 1.091897 3.935793 2.145661 4.193586 2.526881 10.131386 9.281908 7.695044 9.171190 9.169017 7.472863 6.027872 6.025242 4.391362 0.000000 4.420663 5.059823 4.613844 2.521861 2.783553 3.830115 5.785532 6.100827 3.465198 4.110938 5.579115 2.187021 2.159903 3.937396 1.093612 3.456061 4.904552 5.930029 6.576336 7.128339 3.068201 4.705839 4.716985 6.666932 5.398492 5.409515 2.473614 5.029168 0.000000 6.090481 4.875182 4.615448 3.905050 2.566704 4.732996 6.902457 6.273353 3.458509 6.821395 4.109046 2.175882 3.924014 2.163638 3.452391 1.094680 5.929522 4.911772 7.978739 6.857526 6.226543 7.513256 7.508192 4.994292 3.602421 3.592773 5.016544 2.479132 4.348699 0.000000 9.054366 9.331111 2.144641 6.945070 6.528498 8.305526 10.391323 10.541755 2.820206 8.697678 9.388636 5.202501 2.869003 4.183779 4.183317 5.168266 1.105615 3.281415 11.210164 11.491549 7.620499 9.099666 9.287172 10.465499 8.879637 9.070643 2.324052 4.679634 4.687682 6.187307 0.000000 10.361714 10.439916 2.114773 8.143008 7.551411 9.509227 11.673242 11.716041 3.379070 10.097366 10.332426 6.168743 3.958926 4.570977 5.345918 5.810476 1.099020 2.566549 12.539682 12.622232 9.024378 10.607141 10.616761 11.383729 9.854458 9.865586 3.606825 4.728109 6.003507 6.729345 1.784075 0.000000 9.057312 9.340080 2.145225 6.949191 6.534124 8.311045 10.396379 10.550087 2.821921 8.695738 9.401035 5.207017 2.869628 4.187190 4.185853 5.173010 1.105623 3.281742 11.214094 11.501566 7.616245 9.273203 9.108320 10.479583 9.070804 8.905036 2.320955 4.682901 4.689675 6.192740 1.798151 1.783960 0.000000 10.769451 10.401145 2.115395 8.407794 7.517538 9.708703 11.968759 11.764394 3.377165 10.790746 9.995747 6.170015 4.572551 3.956019 5.815808 5.345005 2.567896 1.098978 12.933387 12.553314 9.786593 11.369973 11.374527 10.963407 9.451502 9.457603 4.720260 3.613690 6.728546 6.010645 3.332828 2.114145 3.334405 0.000000 9.858627 9.250013 2.143864 7.480081 6.454805 8.701449 10.967678 10.632921 2.812847 10.063439 8.714072 5.201264 4.182550 2.859622 5.173888 4.179060 3.282568 1.105706 11.973665 11.352873 9.134861 10.605796 10.757761 9.632581 8.061825 8.259211 4.672098 2.321083 6.189580 4.690474 3.750429 3.334373 4.158838 1.784655 0.000000 9.863563 9.262004 2.143758 7.486191 6.463199 8.709232 10.974959 10.644057 2.815667 10.063468 8.730781 5.208202 4.183630 2.867544 5.177353 4.188029 3.280465 1.105724 11.979714 11.366090 9.132801 10.756602 10.605408 9.651374 8.275210 8.080490 4.670294 2.331473 6.192220 4.701261 4.157289 3.331314 3.748128 1.784727 1.797630 0.000000 1.2084058 0.1570036 0.1394496 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 10440 NPrTT= 53082 LenC2= 8842 LenP2D= 28272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -778.409100460363 -778.406064896832 0.003035563532 -778.381681867249 0.024383029583 -778.176609059612 0.205072807637 -778.573006019634 -0.396396960022 -778.493209664082 0.079796355552 -778.633119426110 -0.139909762028 -778.649069453252 -0.015950027142 -778.652453148695 -0.003383695443 -778.652711193309 -0.000258044615 -778.652747370094 -0.000036176785 -778.652749823964 -0.000002453869 -778.652832825259 -0.000083001295 -778.652832590268 0.000000234991 -778.652832866666 -0.000000276398 -778.652833018803 -0.000000152137 -778.652833136319 -0.000000117516 -778.652833139156 -0.000000002837 -778.652833139465 -0.000000000309 -778.652833139510 -0.000000000044 -778.652833139513 -0.000000000003 -778.652833140 21 7.750165161039e+02 -4.257282939739e+03 1.471909239308e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.43397792e-01 -1.52185649e-01 2.55176968e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 7 7 7 7 7 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 0.001716326 0.010371737 0.003082809 0.001002911 -0.008494310 -0.002460553 0.024305418 -0.002294389 -0.000156238 -0.052194480 -0.040649137 -0.013063011 0.018965998 0.047782669 0.014501464 0.014056328 -0.004361177 -0.000973613 0.004059274 0.003732232 0.001174115 0.003993132 -0.007803760 -0.002250583 -0.005890970 0.002426897 0.000557123 0.006235468 -0.013026725 -0.003730535 0.011951438 0.011708024 0.003686590 0.006370034 0.001160846 0.000458919 0.016052290 -0.001471140 -0.000129480 0.019118131 -0.000819474 0.000122049 -0.022124366 -0.002170713 -0.001074984 -0.018308135 -0.000182384 -0.000425951 -0.000563720 -0.005924713 -0.001758833 0.000380169 0.005702275 0.001698597 -0.000857438 -0.002328736 -0.000696998 -0.000238994 0.002989235 0.000872327 -0.006446589 0.007394268 0.002058961 -0.000142318 0.003743122 -0.001102775 -0.000235130 0.002557214 0.002958368 -0.002355735 -0.005607342 -0.001689872 -0.003491579 -0.000722059 -0.005138579 -0.003669342 -0.003384038 0.003786959 0.001084069 -0.002118403 -0.000608211 0.001297599 0.001532666 0.000504386 0.000036703 0.000129485 0.000047860 -0.001277758 -0.000950107 -0.000305421 -0.000701856 0.000067375 -0.000661753 -0.004648790 0.003157300 0.000844632 -0.000745370 -0.000330919 0.000553222 -0.005099510 -0.002378282 -0.000802710 -0.000826852 0.000471401 -0.000555447 -0.000806355 0.000091062 0.000677162 0.052194480 0.010094167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.660795813552 -778.660842558173 -0.000046744621 -778.660811407349 0.000031150824 -778.660843430877 -0.000032023528 -778.660915959821 -0.000072528943 -778.660915478947 0.000000480874 -778.660916073459 -0.000000594512 -778.660916084054 -0.000000010595 -778.660916244427 -0.000000160374 -778.660916252573 -0.000000008146 -778.660916253203 -0.000000000630 -778.660916253248 -0.000000000045 -778.660916253248 -0.000000000001 -778.660916253 13 7.749294365929e+02 -4.258993396251e+03 1.472817605725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -14.204089 -14.202928 -14.162555 -14.155439 -14.149193 -10.137035 -10.076979 -10.075972 -10.074391 -10.052235 -10.052078 -10.046039 -10.038605 -10.037954 -10.024789 -10.024206 -10.023409 -10.019178 -1.105573 -1.045770 -0.997539 -0.990600 -0.903465 -0.864241 -0.834420 -0.803607 -0.800003 -0.771956 -0.765533 -0.759938 -0.713712 -0.696130 -0.669015 -0.649648 -0.631958 -0.607529 -0.590308 -0.573309 -0.570748 -0.559257 -0.544359 -0.538430 -0.532306 -0.527274 -0.521823 -0.513866 -0.503904 -0.495059 -0.486517 -0.479299 -0.477651 -0.475444 -0.473974 -0.465862 -0.464673 -0.450273 -0.439332 -0.435854 -0.411461 -0.387587 -0.385829 -0.346329 -0.343919 -0.303191 -0.291430 -0.234320 -0.150548 -0.141443 -0.133740 -0.104990 -0.055722 -0.040574 -0.035365 -0.029447 -0.019339 -0.013110 -0.010874 -0.007287 -0.004773 -0.003533 0.000801 0.014418 0.025201 0.028764 0.030732 0.039810 0.045100 0.045548 0.053991 0.057378 0.059796 0.073922 0.080228 0.081898 0.082551 0.090729 0.095907 0.098815 0.110398 0.110705 0.122936 0.124409 0.135603 0.140642 0.142762 0.172566 0.175718 0.177475 0.193343 0.194788 0.196995 0.203333 0.203726 0.209243 0.213432 0.218508 0.228619 0.234547 0.238886 0.240761 0.242649 0.254145 0.258257 0.258549 0.260963 0.268076 0.277512 0.285228 0.287237 0.297935 0.301245 0.305426 0.309218 0.324688 0.330363 0.333660 0.358967 0.367442 0.376314 0.381596 0.408504 0.415177 0.446894 0.462391 0.473046 0.478178 0.509610 0.516259 0.522666 0.529729 0.553639 0.558160 0.576888 0.579116 0.619714 0.631367 0.657726 0.666859 0.677219 0.722750 0.737003 0.747919 0.764828 0.774659 0.779205 0.808850 0.818172 0.846500 0.870676 0.876907 0.909021 0.919995 0.927280 0.939010 0.948802 0.955664 0.960367 0.966438 0.976165 1.000915 1.004879 1.009518 1.014357 1.024951 1.041782 1.071589 1.090664 1.173883 1.183323 1.189714 1.210883 1.226911 1.260532 1.346617 1.358509 1.373981 1.412714 1.491793 22.168881 22.247078 22.280923 22.417061 22.417326 22.428696 22.451179 22.463917 22.464107 22.500763 22.505973 22.616804 22.658290 31.297664 31.360160 31.372220 31.420146 31.467827 22.045765 22.045468 22.046949 22.045707 22.045439 15.956974 15.956880 15.955499 15.955509 15.957127 15.956999 15.954172 15.957194 15.957193 15.954113 15.954144 15.954297 15.954390 1.828485 2.055662 1.859266 2.049346 1.702311 1.716627 1.650709 1.632647 1.646996 1.509525 1.731152 1.649742 1.624561 1.664276 1.495914 1.657547 1.525587 1.303510 1.360579 1.595049 1.151426 1.389673 1.574833 1.519892 1.033750 1.361996 1.098662 1.224283 1.514948 1.187507 1.250153 1.200052 1.293684 1.005306 1.274995 1.117777 1.524821 1.167234 1.829292 1.158108 1.453029 1.421185 1.522411 1.163604 1.457080 2.009634 1.646073 1.873771 1.406423 1.610086 1.903930 1.977721 1.821207 1.558215 1.435893 1.236688 1.219638 1.694761 1.503204 1.394335 1.165609 1.835612 1.594286 1.349419 1.361788 1.413820 1.481459 0.671092 1.307240 1.211459 0.819427 1.362025 0.970041 1.351583 1.472077 2.171930 1.421178 1.091747 1.563864 1.677938 1.514567 1.758697 1.363967 1.560753 1.335601 1.661264 1.564288 2.106894 1.332134 1.479463 2.174325 1.658856 1.298635 2.158078 2.439777 1.591242 1.816235 1.085825 2.076827 1.365974 1.490822 1.184017 1.411063 2.098067 1.480843 1.524140 1.567599 2.019064 1.415362 1.687651 2.145873 1.856435 1.537429 1.936230 1.457126 2.438412 2.496239 2.858840 2.914907 2.425503 2.150047 1.475961 2.379467 2.373308 2.085531 2.669942 2.723834 2.075251 3.138303 1.850803 2.187957 2.394166 2.222834 2.177991 2.137995 2.641129 2.057515 2.517744 2.391140 2.422006 2.325293 2.945035 3.060539 2.640595 2.983542 2.839505 2.555716 2.917832 2.803616 2.717147 2.857718 2.768548 2.785518 2.664837 2.978270 2.588262 2.521240 2.520675 2.647482 2.944992 2.524810 2.554590 2.778279 2.744067 2.708474 2.683301 2.606169 2.864899 2.796816 2.835609 3.070936 2.674496 3.056420 3.216050 2.954076 3.984314 3.115531 3.866901 3.894641 4.164840 57.413683 57.395104 57.402088 57.392566 57.393867 57.393193 57.403009 57.412973 57.395492 57.396579 57.389078 57.401707 57.382431 80.072261 80.075452 80.090309 80.067678 80.044729 7.749294365929D+02 PT1386S Wed Oct 4 07:13:52 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N N N 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 -0.142880 -0.116584 -0.122069 -0.094463 -0.059978 0.277292 -0.142329 -0.153340 0.419497 -0.625291 -0.588645 0.134532 -0.288812 -0.303512 -0.309574 -0.337033 -0.645119 -0.643657 0.293856 0.295109 0.284113 0.262949 0.262975 0.238054 0.271394 0.271395 0.261935 0.262847 0.266670 0.255954 0.256570 0.243776 0.256663 0.243300 0.257166 0.257238 1.00000 -10.13704 -10.07698 -10.07597 -10.07439 -10.05223 -10.05208 -10.04604 -10.03861 -10.03795 -10.02479 -10.02421 -10.02341 -10.01918 -1.10557 -1.04577 -0.99754 -0.99060 -0.90347 -0.86424 -0.83442 -0.80361 -0.80000 -0.77196 -0.76553 -0.75994 -0.71371 -0.69613 -0.66901 -0.64965 -0.63196 -0.60753 -0.59031 -0.57331 -0.57075 -0.55926 -0.54436 -0.53843 -0.53231 -0.52727 -0.52182 -0.51387 -0.50390 -0.49506 -0.48652 -0.47930 -0.47765 -0.47544 -0.47397 -0.46586 -0.46467 -0.45027 -0.43933 -0.43585 -0.41146 -0.38759 -0.38583 -0.34633 -0.34392 -0.30319 -0.29143 -0.23432 -0.15055 -0.14144 -0.13374 -0.10499 -0.05572 -0.04057 -0.03536 -0.02945 -0.01934 -0.01311 -0.01087 -0.00729 -0.00477 -0.00353 0.00080 0.01442 0.02520 0.02876 0.03073 0.03981 0.04510 0.04555 0.05399 0.05738 0.05980 0.07392 0.08023 0.08190 0.08255 0.09073 0.09591 0.09882 0.11040 0.11070 0.12294 0.12441 0.13560 0.14064 0.14276 0.17257 0.17572 0.17747 0.19334 0.19479 0.19700 0.20333 0.20373 0.20924 0.21343 0.21851 0.22862 0.23455 0.23889 0.24076 0.24265 0.25415 0.25826 0.25855 0.26096 0.26808 0.27751 0.28523 0.28724 0.29793 0.30125 0.30543 0.30922 0.32469 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0.12226 0.20460 1.17443 0.81396 0.75878 0.57262 0.93175 0.92660 0.73743 0.06838 0.14522 0.21013 1.17425 0.81437 0.73496 0.71833 0.93380 0.80510 0.95285 0.20831 0.09953 0.19729 1.17425 0.81437 0.73501 0.71840 0.88496 0.85251 0.95432 0.17424 0.13109 0.19844 0.50473 0.20334 0.50499 0.20465 0.50338 0.21411 0.50711 0.23057 0.50711 0.23060 0.50987 0.25985 0.50616 0.22122 0.50617 0.22093 0.51486 0.22644 0.51475 0.22324 0.51000 0.22004 0.51087 0.23204 0.50825 0.23452 0.51080 0.24692 0.50826 0.23463 0.51089 0.24738 0.50805 0.23434 0.50800 0.23408 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 N N N N N 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 -0.149593 -0.126052 -0.132064 -0.105461 -0.094692 0.286010 -0.147275 -0.153055 0.421395 -0.615048 -0.572576 0.160763 -0.287394 -0.304814 -0.291261 -0.339308 -0.638800 -0.637588 0.291925 0.290354 0.282507 0.262317 0.262286 0.230274 0.272617 0.272898 0.258703 0.262017 0.269967 0.257084 0.257228 0.242271 0.257102 0.241736 0.257609 0.257921 1.00000 -3.78404834e-01 -2.10446591e-01 1.79740166e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9618 -0.5349 0.0457 1.1015 16.1038 -78.9133 -106.0277 -0.4399 2.2967 8.7774 72.3829 -22.6343 -49.7486 -0.4399 2.2967 8.7774 56.4221 -1.1350 -14.3333 -37.0818 -18.8085 -2.9101 -11.0328 0.0309 -4.1658 -9.7410 -4748.3831 -1000.7548 -225.5099 -26.0160 -9.2067 3.5421 -109.0880 -79.1362 -142.8166 -1194.6725 -1467.2935 -214.4321 86.9422 -23.2112 8.9817 0 -778.6609163 4.305E-9 9.526E-5 53.8149081,-16.8280232,-36.986885,-0.3270305,1.7075353,6.5257637 C01 [X(C13H18N5)] -0.5037133 -0.1845492 -0.0565057 @ -0.000005672 -0.000155251 -0.000036447 -0.000066012 0.000099751 0.000050136 -0.000246426 0.000005958 -0.000004742 0.000208751 -0.000096854 -0.000041865 0.000179946 -0.000018714 -0.000027049 -0.000180559 0.000214489 0.000065046 0.000165405 -0.000056551 -0.000020217 0.000095811 0.000071763 0.000005887 0.000317740 -0.000086858 -0.000017716 -0.000047254 0.000158441 0.000047611 -0.000005088 -0.000205981 -0.000048433 -0.000508358 -0.000045098 -0.000010399 -0.000146325 -0.000048152 -0.000018435 -0.000226431 0.000105936 0.000022206 0.000192839 0.000032634 0.000015931 0.000252494 0.000061552 0.000029489 0.000021655 0.000063051 0.000020621 0.000019805 -0.000042925 -0.000011803 -0.000007852 0.000024934 0.000006864 -0.000021977 -0.000009173 -0.000003680 -0.000011246 -0.000043214 -0.000013302 0.000033420 -0.000022339 -0.000019664 0.000025603 -0.000024255 0.000007701 0.000013164 0.000024116 0.000015905 -0.000003336 0.000018948 -0.000025790 -0.000007172 0.000008009 0.000022137 0.000030097 -0.000003957 -0.000001048 0.000020927 -0.000007625 0.000001047 -0.000043327 -0.000030811 -0.000009336 -0.000038663 0.000010619 0.000004481 0.000000042 0.000000477 0.000002981 -0.000001509 -0.000002411 -0.000000962 -0.000006284 0.000002488 -0.000008329 -0.000003071 0.000002751 0.000000207 -0.000003078 -0.000004623 0.000006450 0.000001943 -0.000001129 -0.000005483 226.17259999999987 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000113376 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H18N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.17259999999987 1 1 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14486.inp" -scrdir="/scratch/" chk=000113376-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000113376 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 14 14 14 14 14 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 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 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 2 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 (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| 0.000504 0.000107 0.038889 0.014785 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.807516e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1232.5854104586 216 504 216 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.229534 0.000000 8.724376 8.535224 0.000000 2.391874 2.538676 6.395442 0.000000 3.580048 2.906934 5.628327 1.344207 0.000000 1.389581 1.392746 7.729344 1.371227 2.292165 0.000000 1.397086 2.251796 9.963934 3.568627 4.558054 2.275668 0.000000 2.240395 1.401925 9.861147 3.628741 4.248371 2.272904 1.384306 0.000000 7.393943 7.159072 1.376487 5.042821 4.252169 6.364923 8.610227 8.485382 0.000000 1.474990 3.658281 8.687262 2.916400 4.257866 2.537640 2.557142 3.671404 7.443757 0.000000 3.671957 1.478672 8.307361 3.228837 2.932574 2.569211 3.676522 2.546420 6.961631 5.047107 0.000000 4.699979 4.291358 4.246163 2.308704 1.386454 3.546756 5.818372 5.617605 2.869691 5.067286 4.225786 0.000000 6.410489 6.567696 2.457167 4.193061 3.758468 5.563156 7.714415 7.795269 1.448267 6.255750 6.668219 2.456111 0.000000 7.158039 6.498518 2.456232 4.769606 3.681544 5.956575 8.231242 7.883424 1.443250 7.493514 6.040129 2.463462 2.478283 0.000000 5.035948 5.222341 3.723264 2.807630 2.516169 4.178627 6.328711 6.420723 2.470107 4.978081 5.447835 1.438814 1.387998 2.843947 0.000000 5.949385 5.128715 3.719109 3.601659 2.388875 4.680867 6.941603 6.521271 2.460445 6.454931 4.654208 1.434832 2.829694 1.390547 2.468453 0.000000 9.269306 9.402442 1.480032 7.069544 6.532174 8.438607 10.587397 10.659569 2.484314 8.999245 9.360662 5.159501 2.877578 3.818663 4.265479 4.944537 0.000000 9.812608 9.350070 1.479573 7.432924 6.484370 8.707366 10.977126 10.723061 2.480128 9.920688 8.909033 5.160672 3.818315 2.874261 4.950177 4.264805 2.546105 0.000000 2.181116 3.317019 10.899642 4.528937 5.597207 3.305067 1.085304 2.243812 9.561730 2.856411 4.704157 6.816975 8.590928 9.252910 7.217038 7.985729 11.445926 11.961476 0.000000 3.305923 2.182661 10.712573 4.625839 5.085956 3.302652 2.242194 1.085656 9.337109 4.703179 2.827859 6.471814 8.738811 8.624917 7.380899 7.240736 11.582334 11.491338 2.783199 0.000000 2.094142 3.943264 7.674816 2.423758 3.730491 2.607423 3.416480 4.311217 6.470496 1.098928 5.166780 4.294142 5.226568 6.645176 4.001642 5.720766 7.927846 8.950410 3.889311 5.389036 0.000000 2.121914 4.246120 9.268031 3.662927 4.975758 3.244941 2.885728 4.087500 8.055122 1.102290 5.647826 5.756784 6.837670 8.151226 5.606120 7.139332 9.516331 10.523645 2.935180 5.046689 1.798795 0.000000 2.121664 4.245431 9.273216 3.665040 4.974883 3.245249 2.883992 4.085883 8.058948 1.102267 5.647478 5.757907 6.844872 8.150791 5.612762 7.137384 9.525971 10.526085 2.932872 5.044721 1.798821 1.801674 0.000000 4.299703 2.100218 9.337719 4.269098 4.032986 3.424687 3.947345 2.611932 8.006506 5.750795 1.101159 5.311965 7.760550 7.018665 6.548652 5.647328 10.427282 9.869498 4.854293 2.440250 6.023017 6.283286 6.283179 0.000000 4.098643 2.127396 7.818437 3.264013 2.734689 2.901231 4.274612 3.261025 6.500064 5.369748 1.100017 3.888746 6.301536 5.533643 5.158039 4.181854 8.909561 8.367106 5.310252 3.585056 5.359051 5.858705 6.126305 1.802376 0.000000 4.099908 2.127579 7.825396 3.268039 2.734765 2.903228 4.274568 3.260018 6.505727 5.371124 1.099971 3.891728 6.310435 5.533857 5.166501 4.179558 8.920705 8.370835 5.309974 3.582926 5.360518 6.127896 5.859720 1.802490 1.782225 0.000000 6.893606 7.339658 2.708868 4.859229 4.651757 6.219149 8.252435 8.487186 2.206306 6.510095 7.584024 3.440928 1.092602 3.473364 2.142714 3.922288 2.519483 4.184305 9.048998 9.477843 5.427904 7.024586 7.035037 8.683822 7.248682 7.259888 0.000000 8.085209 7.221055 2.717700 5.717545 4.534446 6.826514 9.085853 8.621367 2.206557 8.510180 6.576984 3.445270 3.476747 1.091897 3.935793 2.145660 4.193587 2.526882 10.131386 9.281908 7.695044 9.171191 9.169017 7.472862 6.027871 6.025241 4.391362 0.000000 4.420663 5.059824 4.613844 2.521861 2.783552 3.830115 5.785531 6.100826 3.465198 4.110938 5.579115 2.187021 2.159903 3.937396 1.093612 3.456061 4.904552 5.930029 6.576336 7.128339 3.068201 4.705839 4.716984 6.666931 5.398492 5.409515 2.473615 5.029168 0.000000 6.090481 4.875182 4.615449 3.905050 2.566704 4.732996 6.902457 6.273353 3.458509 6.821396 4.109046 2.175882 3.924014 2.163638 3.452390 1.094680 5.929522 4.911773 7.978739 6.857527 6.226543 7.513257 7.508193 4.994292 3.602420 3.592773 5.016545 2.479131 4.348699 0.000000 9.054366 9.331111 2.144641 6.945070 6.528497 8.305526 10.391322 10.541755 2.820207 8.697677 9.388636 5.202500 2.869003 4.183779 4.183317 5.168266 1.105614 3.281415 11.210164 11.491549 7.620499 9.099666 9.287171 10.465499 8.879636 9.070643 2.324051 4.679634 4.687682 6.187307 0.000000 10.361714 10.439917 2.114773 8.143008 7.551411 9.509227 11.673242 11.716041 3.379070 10.097366 10.332426 6.168743 3.958926 4.570977 5.345919 5.810476 1.099020 2.566548 12.539683 12.622232 9.024379 10.607141 10.616761 11.383728 9.854457 9.865586 3.606826 4.728109 6.003507 6.729345 1.784075 0.000000 9.057313 9.340080 2.145224 6.949192 6.534124 8.311045 10.396379 10.550087 2.821922 8.695738 9.401035 5.207016 2.869628 4.187190 4.185854 5.173011 1.105624 3.281742 11.214095 11.501567 7.616246 9.273204 9.108321 10.479584 9.070804 8.905036 2.320956 4.682902 4.689675 6.192741 1.798150 1.783960 0.000000 10.769450 10.401145 2.115395 8.407794 7.517538 9.708702 11.968758 11.764393 3.377164 10.790745 9.995747 6.170014 4.572551 3.956018 5.815807 5.345005 2.567895 1.098978 12.933387 12.553314 9.786593 11.369973 11.374527 10.963407 9.451501 9.457603 4.720259 3.613690 6.728546 6.010645 3.332828 2.114144 3.334405 0.000000 9.858627 9.250013 2.143864 7.480082 6.454805 8.701449 10.967678 10.632920 2.812847 10.063439 8.714072 5.201264 4.182550 2.859622 5.173888 4.179060 3.282568 1.105706 11.973665 11.352873 9.134861 10.605796 10.757761 9.632581 8.061825 8.259211 4.672097 2.321084 6.189580 4.690475 3.750429 3.334373 4.158838 1.784655 0.000000 9.863563 9.262005 2.143759 7.486191 6.463199 8.709233 10.974959 10.644057 2.815667 10.063468 8.730781 5.208202 4.183630 2.867544 5.177354 4.188030 3.280466 1.105724 11.979714 11.366091 9.132802 10.756602 10.605408 9.651374 8.275210 8.080490 4.670295 2.331473 6.192220 4.701262 4.157289 3.331314 3.748128 1.784727 1.797630 0.000000 C13H18N5(1+) 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 0 226.17259999999987 AuxInfo=1/0/N:17,18,10,11,15,16,13,14,7,8,12,9,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:36NNNN2N2C3C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s2s4;s1;s2s7;s3;s1;s2;s5;s9;s9;s12s13;s12s14;s3;s3;s7;s8;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2084057 0.1570036 0.1394496 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= 10440 NPrTT= 53082 LenC2= 8842 LenP2D= 28272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 207 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -778.424881609706 -778.468080065292 -0.043198455586 -778.408186987068 0.059893078223 -778.181769212246 0.226417774822 -778.586409493645 -0.404640281399 -778.568761576553 0.017647917093 -778.646868870752 -0.078107294200 -778.659918369523 -0.013049498770 -778.660748246277 -0.000829876754 -778.660868267565 -0.000120021288 -778.660886464376 -0.000018196810 -778.660923574763 -0.000037110387 -778.660923218246 0.000000356517 -778.660923795475 -0.000000577229 -778.660923710842 0.000000084633 -778.660924009560 -0.000000298717 -778.660924021607 -0.000000012048 -778.660924022026 -0.000000000419 -778.660924022154 -0.000000000128 -778.660924022168 -0.000000000014 -778.660924022 20 7.749294973383e+02 -4.258993351023e+03 1.472817519204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754465. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 6.12D+03 7.68D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 2.26D+03 1.03D+01. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 6.84D+00 2.77D-01. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 2.63D-03 4.56D-03. 70 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 2.37D-07 4.15D-05. 10 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 1.77D-11 3.96D-07. 2 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 1.50D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 6.34D-15 Solved reduced A of dimension 514 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 533.017 1.158 171.349 0.049 0.113 84.949 1623.066 6.502 323.280 0.057 0.347 132.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2219.200S Wed Oct 4 07:24:34 2017 -14.20409 -14.20293 -14.16254 -14.15543 -14.14919 -10.13704 -10.07698 -10.07598 -10.07440 -10.05223 -10.05208 -10.04604 -10.03861 -10.03795 -10.02479 -10.02420 -10.02341 -10.01918 -1.10558 -1.04577 -0.99754 -0.99060 -0.90347 -0.86424 -0.83442 -0.80361 -0.80000 -0.77195 -0.76553 -0.75994 -0.71371 -0.69613 -0.66902 -0.64965 -0.63196 -0.60753 -0.59031 -0.57331 -0.57075 -0.55926 -0.54436 -0.53843 -0.53230 -0.52728 -0.52182 -0.51387 -0.50390 -0.49506 -0.48652 -0.47930 -0.47765 -0.47544 -0.47397 -0.46586 -0.46467 -0.45027 -0.43933 -0.43585 -0.41146 -0.38759 -0.38583 -0.34633 -0.34392 -0.30319 -0.29143 -0.23432 -0.15055 -0.14145 -0.13374 -0.10499 -0.05573 -0.04057 -0.03537 -0.02945 -0.01934 -0.01311 -0.01087 -0.00729 -0.00477 -0.00353 0.00080 0.01442 0.02520 0.02876 0.03073 0.03982 0.04510 0.04554 0.05398 0.05738 0.05978 0.07393 0.08022 0.08190 0.08255 0.09072 0.09589 0.09881 0.11040 0.11070 0.12293 0.12440 0.13559 0.14063 0.14275 0.17256 0.17576 0.17745 0.19334 0.19479 0.19698 0.20332 0.20372 0.20925 0.21343 0.21850 0.22860 0.23453 0.23887 0.24075 0.24265 0.25415 0.25826 0.25853 0.26095 0.26808 0.27750 0.28528 0.28721 0.29792 0.30123 0.30543 0.30924 0.32474 0.33036 0.33365 0.35896 0.36743 0.37631 0.38159 0.40850 0.41517 0.44690 0.46238 0.47304 0.47817 0.50960 0.51623 0.52268 0.52972 0.55363 0.55816 0.57688 0.57911 0.61970 0.63139 0.65771 0.66684 0.67723 0.72275 0.73701 0.74791 0.76483 0.77466 0.77922 0.80885 0.81817 0.84650 0.87068 0.87693 0.90903 0.92000 0.92725 0.93900 0.94879 0.95567 0.96036 0.96643 0.97616 1.00092 1.00489 1.00954 1.01436 1.02495 1.04178 1.07159 1.09068 1.17387 1.18330 1.18972 1.21087 1.22691 1.26054 1.34659 1.35851 1.37396 1.41272 1.49181 22.16888 22.24707 22.28092 22.41706 22.41733 22.42870 22.45118 22.46392 22.46411 22.50075 22.50597 22.61680 22.65829 31.29766 31.36016 31.37222 31.42015 31.46783 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 N N N N N 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 -0.149512 -0.125997 -0.132026 -0.105439 -0.094714 0.285909 -0.147419 -0.153141 0.421392 -0.615030 -0.572564 0.160967 -0.287507 -0.304882 -0.291381 -0.339275 -0.638864 -0.637512 0.291989 0.290414 0.282498 0.262318 0.262281 0.230284 0.272610 0.272883 0.258728 0.262064 0.269996 0.257088 0.257240 0.242279 0.257108 0.241717 0.257594 0.257904 1.00000 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 N N N C C C C C C C C C C C C C -0.149512 -0.125997 -0.132026 -0.105439 -0.094714 0.285909 0.144570 0.137273 0.421392 0.192068 0.203213 0.160967 -0.028779 -0.042818 -0.021386 -0.082187 0.117763 0.119703 1.00000 5.05247111e-01 1.89190731e-01 7.56833759e-03 5.33017172e+02 1.15810912e+00 1.71348892e+02 4.87428115e-02 1.12876037e-01 8.49492045e+01 -7.0835 -0.0010 -0.0007 -0.0006 5.5247 5.9065 23.1831 40.0170 60.4648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0666 40.0049 60.4648 61.4815 92.1604 94.4998 135.5704 145.1095 150.0711 161.0963 176.6566 202.0909 203.5821 261.6525 268.4949 293.4581 313.2305 332.4006 386.4026 394.3898 430.6884 444.1798 478.7239 527.7463 530.7655 547.8937 589.0680 605.1043 623.8088 693.8667 704.4572 740.3961 748.5634 752.0182 797.5957 803.3827 844.6645 845.1471 872.9161 929.5879 977.0795 977.8707 989.5640 1018.0428 1032.0934 1050.2845 1088.3424 1094.9629 1097.1307 1116.2206 1125.2272 1129.3557 1130.4708 1163.7160 1168.0972 1202.9325 1233.2205 1233.9819 1279.7024 1309.4756 1318.7916 1333.6337 1350.5451 1378.5165 1381.1941 1408.2491 1432.4301 1433.6746 1451.8848 1455.8429 1456.8140 1468.3185 1474.1577 1477.0533 1478.2438 1483.9530 1485.6983 1491.3812 1497.6731 1498.7058 1520.9815 1538.0060 1555.3292 1629.7409 2980.4062 2985.3259 3015.5561 3025.9220 3061.1111 3064.0307 3110.7941 3126.0236 3132.9339 3135.6421 3136.8986 3144.6105 3158.4060 3164.9682 3184.7302 3190.0010 3252.6069 3278.3020 3.1522 4.4023 4.3224 1.9439 1.0882 3.3407 1.1662 2.4391 1.1817 4.5811 1.2807 3.9993 3.7797 3.6366 3.4586 3.8404 3.0459 6.0627 3.8127 4.6340 3.7809 3.6780 3.4621 2.3401 4.2331 4.3014 4.6389 3.3300 7.1305 4.0774 5.0778 1.4671 5.5035 3.9167 7.3904 1.2685 1.7634 1.3851 7.6240 3.0613 1.3423 2.9312 1.3315 2.6675 1.9548 1.6111 1.2334 2.1602 1.1577 1.3583 1.3203 1.4613 1.3177 1.7310 1.8338 1.7161 2.1157 1.8511 3.8908 1.6017 4.1691 4.1852 4.7332 3.8116 2.6665 1.7505 1.2054 1.7865 1.2709 1.0399 1.3992 1.0392 1.2580 1.2466 1.2203 1.0408 1.0446 1.7745 2.7983 1.4970 4.1088 3.0173 3.9181 6.3017 1.0362 1.0382 1.0340 1.0329 1.1007 1.1031 1.1036 1.0989 1.1026 1.1040 1.0967 1.1009 1.0896 1.0871 1.0961 1.0956 1.0934 1.1116 0.0008 0.0042 0.0093 0.0043 0.0054 0.0176 0.0126 0.0303 0.0157 0.0700 0.0235 0.0962 0.0923 0.1467 0.1469 0.1949 0.1761 0.3947 0.3354 0.4247 0.4132 0.4275 0.4675 0.3840 0.7026 0.7608 0.9484 0.7184 1.6348 1.1566 1.4847 0.4738 1.8170 1.3051 2.7700 0.4824 0.7413 0.5829 3.4228 1.5586 0.7550 1.6514 0.7682 1.6289 1.2269 1.0471 0.8608 1.5260 0.8210 0.9971 0.9849 1.0981 0.9922 1.3811 1.4742 1.4631 1.8958 1.6607 3.7541 1.6181 4.2721 4.3857 5.0866 4.2676 2.9971 2.0454 1.4572 2.1635 1.5785 1.2986 1.7495 1.3200 1.6107 1.6024 1.5711 1.3503 1.3585 2.3255 3.6982 1.9811 5.6003 4.2052 5.5843 9.8616 5.4231 5.4516 5.5401 5.5724 6.0767 6.1017 6.2922 6.3271 6.3761 6.3953 6.3586 6.4142 6.4041 6.4158 6.5503 6.5687 6.8152 7.0387 0.5151 3.7050 1.4297 0.0109 0.2478 0.2397 0.1078 5.5603 2.2141 1.9451 0.4704 1.3815 8.7804 0.6658 2.1466 3.9965 1.3392 0.0093 3.6798 1.7717 1.5545 0.0987 3.2382 20.8388 21.2161 1.3210 0.2534 0.0053 3.8694 25.4721 15.6348 55.5001 14.1223 7.2321 4.4778 1.3497 78.1911 1.3505 20.8435 26.0948 0.3730 1.2591 0.3116 1.3376 1.2216 20.9989 0.0033 35.2175 5.8200 0.6286 0.3898 4.4216 1.0052 3.0796 109.3844 161.7334 2.2370 50.2417 138.2569 109.9398 447.5654 73.8975 681.1186 138.3172 212.8258 13.5561 13.9035 26.5175 5.6260 20.3440 10.6084 0.0044 17.8969 15.1093 42.4977 19.9590 35.3658 43.1319 8.4946 33.2546 3.8901 115.1659 298.3703 483.0065 35.4011 90.8396 30.3107 13.7525 2.2272 32.4182 7.6125 1.7893 4.1781 17.0430 23.9171 0.5266 1.0601 0.2146 7.2942 8.0176 7.7823 14.1896 7 7 7 7 7 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 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.17 0.00 0.00 -0.05 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