Gaussian 09 GINC-KIMIK2035 CBGUSER 000097129 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11804.inp" -scrdir="/scratch/" chk=000097129.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000097129 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 5 7 13 14 16 18 5 6 8 10 9 19 9 13 11 20 21 12 22 12 23 24 25 15 16 17 26 27 18 28 29 1.3464 1.3527 1.3056 1.4052 1.352 1.3518 1.4105 1.4015 1.4052 1.3922 1.3873 1.0877 1.3802 1.4527 1.3919 1.0878 1.0844 1.397 1.0885 1.3894 1.0856 1.0861 1.1065 1.3859 1.3811 1.3905 1.0863 1.0856 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 16 5 5 6 1 1 4 4 4 9 1 1 9 4 4 11 6 6 7 5 5 12 8 8 12 10 10 11 2 2 7 2 2 15 14 14 17 3 3 14 15 15 18 3 3 17 1 2 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 7 14 18 6 8 8 4 10 10 9 19 19 9 13 13 11 20 20 7 21 21 12 22 22 12 23 23 11 24 24 7 25 25 15 16 16 17 26 26 14 27 27 18 28 28 17 29 29 118.2131 116.6848 116.3699 118.0802 120.339 121.5808 121.8558 120.0893 118.0549 120.2016 120.7037 119.0947 124.114 115.6146 120.2714 120.3983 120.6167 118.985 117.5352 120.342 122.1227 121.6238 119.7821 118.5941 119.5724 120.1972 120.2304 120.0116 119.9191 120.0692 122.8668 120.3161 116.8171 120.7147 120.7423 118.543 119.4154 120.8729 119.7117 123.7161 114.8061 121.4777 117.9132 121.0091 121.0777 124.0424 115.1746 120.7829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 14 14 13 13 18 18 16 16 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 19 19 1 1 13 13 1 1 9 9 4 4 20 20 5 5 22 22 8 8 23 23 2 2 16 16 2 2 15 15 14 14 26 26 15 15 28 28 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 5 5 7 7 13 13 14 14 16 16 18 18 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 10 9 13 7 25 15 16 14 27 17 29 1 10 1 10 9 19 9 19 11 20 11 20 12 22 12 22 7 21 7 21 6 21 6 21 2 25 2 25 12 23 12 23 11 24 11 24 10 24 10 24 17 26 17 26 3 27 3 27 18 28 18 28 3 29 3 29 0.0118 -179.9996 -0.0155 -179.9863 179.9488 -0.0236 -89.9938 90.0091 0.0109 179.9539 -0.0003 179.994 -0.002 -179.9908 179.9925 0.0037 -0.0049 -179.9984 -179.9993 0.0072 0.0016 -179.9997 179.9959 -0.0054 -179.9941 0.0003 -0.0051 179.9893 0.0018 -179.9982 179.9954 -0.0046 0.0087 -179.9913 179.9783 -0.0217 -0.088 179.8854 179.94 -0.0867 -0.0055 179.9995 179.9958 0.0008 0.0013 179.9974 -179.9932 0.0029 0.0041 -179.992 179.9991 0.003 -179.9927 -0.0327 0.0045 179.9645 179.9841 0.0448 -0.0131 -179.9524 0.0051 179.985 -179.9554 0.0245 -0.0075 179.9986 -179.9873 0.0187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7275 LenP2D= 24119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.12D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01029 0.01208 0.02001 0.02039 0.02067 0.02103 0.02122 0.02149 0.02156 0.02164 0.02170 0.02181 0.02194 0.02213 0.02237 0.02245 0.02255 0.02264 0.02298 0.02300 0.02310 0.02333 0.02339 0.02542 0.03351 0.04022 0.12631 0.14404 0.15989 0.16000 0.16000 0.16000 0.16010 0.16016 0.16041 0.16070 0.16235 0.17805 0.21955 0.22122 0.22191 0.22417 0.22785 0.22915 0.23432 0.24023 0.24570 0.25035 0.25363 0.26376 0.32997 0.34988 0.35064 0.35082 0.35251 0.35273 0.35319 0.35348 0.35407 0.35484 0.35537 0.37848 0.38524 0.41822 0.42779 0.43231 0.43952 0.44659 0.45207 0.45689 0.46051 0.46875 0.47501 0.47554 0.48185 0.48731 0.52786 0.53049 0.53744 0.55071 0.70458 RFO step: Lambda=-5.03297938D-07. 1 2 3 0.00157089 0.00000263 0.00000000 0.00000112 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.61372 2.56104 2.47009 2.66542 2.56979 2.58184 2.74734 2.70727 2.70473 2.71018 2.63265 2.07124 2.72469 2.79825 2.64028 2.07253 2.07031 2.63812 2.06749 2.70908 2.07018 2.06997 2.10182 2.68817 2.70335 2.66108 2.06757 2.07421 2.67685 2.06852 2.07012 2.05946 2.11556 2.05701 2.04674 2.08253 2.15391 2.14563 2.05957 2.07798 2.08438 2.08904 2.10976 2.14218 2.08782 2.05318 2.09955 2.08046 2.10318 2.08798 2.11105 2.08416 2.09999 2.05056 2.13263 2.10235 2.09585 2.08498 2.10396 2.09513 2.08410 2.15679 2.12766 1.99850 2.07982 2.14985 2.05100 2.07853 2.07548 2.12915 2.15635 2.03058 2.09512 2.07884 2.10878 2.09557 2.14300 2.02485 2.11531 -0.00062 -3.14154 0.00015 3.13735 -3.05425 0.11166 -2.47840 0.74131 -0.00733 3.08292 -0.03482 3.11545 0.00083 -3.14145 -3.14092 -0.00001 -0.00056 3.14094 3.14120 -0.00049 0.00025 -3.14154 -3.14151 -0.00012 3.14058 0.00022 -0.00036 -3.14072 0.00013 3.14153 -3.14137 0.00003 0.00009 -3.14131 -3.13720 0.00459 0.03037 -3.13391 -3.11539 0.00352 -0.00012 3.14132 -3.14151 -0.00007 0.00050 -3.14083 3.14080 -0.00053 -0.00026 3.14107 3.14148 -0.00036 -3.12012 0.02861 -0.05224 3.09649 3.11540 0.02696 0.05072 -3.03772 0.01431 -3.12974 -3.13466 0.00448 0.03138 -3.11932 -3.10777 0.02471 0.00002 -0.00007 0.00030 0.00023 0.00006 -0.00007 -0.00010 0.00002 0.00000 0.00003 -0.00005 0.00000 0.00009 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00018 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00002 -0.00005 0.00006 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00007 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00008 -0.00003 0.00009 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 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00009 -0.00008 -0.00023 -0.00009 -0.00010 0.00001 0.00007 0.00007 0.00004 0.00010 -0.00009 0.00002 0.00011 0.00003 -0.00005 0.00002 0.00004 -0.00008 0.00000 0.00008 0.00002 0.00003 -0.00006 0.00001 0.00015 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00008 0.00053 0.00010 -0.00006 -0.00007 0.00013 0.00008 -0.00012 0.00004 -0.00002 -0.00006 0.00008 0.00002 0.00021 -0.00023 0.00003 -0.00012 0.00009 0.00006 0.00010 -0.00015 -0.00003 -0.00015 0.00018 0.00002 0.00004 -0.00006 0.00000 0.00005 -0.00005 -0.00011 0.00019 -0.00004 -0.00008 0.00007 0.00000 -0.00006 0.00000 0.00007 -0.00004 0.00005 0.00001 0.00012 -0.00008 -0.00003 -0.00012 0.00005 0.00007 -0.00006 0.00008 -0.00009 0.00042 0.00126 -0.00087 0.00066 0.00088 -0.00009 0.00040 0.00008 -0.00001 0.00012 -0.00001 0.00012 -0.00001 -0.00004 -0.00005 -0.00004 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00013 -0.00009 -0.00001 0.00004 -0.00010 -0.00014 -0.00009 -0.00013 0.00017 0.00021 -0.00033 -0.00029 -0.00142 0.00058 -0.00093 0.00106 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00017 0.00020 -0.00003 0.00000 -0.00015 -0.00065 0.00007 -0.00043 0.00003 -0.00003 0.00000 -0.00006 -0.00005 0.00004 0.00000 0.00010 -0.00010 -0.00006 0.00060 0.00069 0.00021 -0.00017 -0.00020 -0.00003 -0.00004 0.00001 -0.00003 -0.00003 0.00009 -0.00002 -0.00007 -0.00001 -0.00005 -0.00004 0.00001 0.00000 -0.00004 -0.00005 0.00002 0.00003 -0.00038 -0.00010 -0.00003 -0.00001 0.00007 -0.00004 0.00000 0.00006 -0.00038 -0.00020 0.00009 -0.00005 -0.00004 -0.00006 -0.00002 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00022 0.00020 0.00002 -0.00003 0.00000 -0.00012 0.00009 0.00003 -0.00001 -0.00028 0.00029 0.00003 0.00007 -0.00010 -0.00007 0.00021 -0.00014 0.00013 0.00004 -0.00014 0.00003 -0.00007 0.00003 0.00005 -0.00023 0.00018 0.00007 -0.00001 -0.00008 -0.00018 0.00025 -0.00007 0.00022 -0.00001 -0.00020 -0.00013 -0.00005 0.00036 0.00008 0.00060 -0.00091 0.00000 -0.00001 -0.00010 -0.00061 -0.00005 0.00031 -0.00008 -0.00016 -0.00006 -0.00013 0.00007 -0.00002 0.00004 -0.00005 0.00003 0.00006 0.00006 0.00009 0.00009 -0.00003 0.00016 0.00005 0.00015 0.00001 0.00024 0.00010 -0.00038 -0.00024 -0.00011 0.00003 0.00161 0.00302 0.00135 0.00276 0.00004 0.00001 0.00001 -0.00002 -0.00009 -0.00011 0.00003 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00009 -0.00011 -0.00009 -0.00010 0.00017 0.00071 0.00016 0.00070 -0.00005 0.00028 -0.00003 0.00030 0.00012 -0.00026 -0.00020 -0.00059 -0.00001 -0.00014 0.00037 0.00060 0.00011 -0.00016 -0.00014 0.00004 0.00000 0.00011 -0.00012 0.00000 0.00020 0.00001 -0.00012 0.00001 0.00000 -0.00012 0.00001 0.00007 -0.00002 -0.00002 -0.00004 0.00004 -0.00023 -0.00010 -0.00001 -0.00002 0.00006 -0.00001 0.00000 -0.00002 0.00015 -0.00009 0.00003 -0.00012 0.00009 0.00002 -0.00014 0.00012 0.00000 -0.00007 0.00007 0.00003 -0.00001 -0.00003 0.00005 -0.00015 0.00009 -0.00006 0.00019 -0.00012 -0.00004 -0.00043 0.00047 0.00006 0.00011 -0.00016 -0.00007 0.00026 -0.00019 0.00001 0.00023 -0.00018 -0.00004 0.00000 0.00003 -0.00001 -0.00024 0.00025 0.00003 0.00004 -0.00007 -0.00007 0.00016 -0.00010 0.00010 0.00003 -0.00013 -0.00018 0.00003 0.00027 0.00051 0.00186 -0.00179 0.00066 0.00087 -0.00019 -0.00022 0.00003 0.00030 0.00004 -0.00017 0.00007 -0.00015 0.00003 -0.00007 0.00000 -0.00010 0.00006 0.00006 0.00008 0.00009 -0.00004 -0.00012 0.00016 0.00008 0.00005 -0.00013 0.00015 -0.00003 -0.00020 -0.00003 -0.00044 -0.00026 0.00019 0.00360 0.00042 0.00383 0.00003 0.00000 0.00002 -0.00001 -0.00008 -0.00009 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00008 0.00009 -0.00012 -0.00011 0.00002 0.00006 0.00023 0.00026 -0.00002 0.00025 -0.00004 0.00024 0.00007 -0.00022 -0.00020 -0.00049 2.61372 2.56090 2.47045 2.66602 2.56990 2.58168 2.74720 2.70731 2.70474 2.71030 2.63253 2.07123 2.72489 2.79825 2.64016 2.07255 2.07030 2.63800 2.06750 2.70915 2.07016 2.06995 2.10178 2.68821 2.70312 2.66098 2.06756 2.07419 2.67691 2.06851 2.07012 2.05944 2.11571 2.05691 2.04677 2.08241 2.15400 2.14565 2.05944 2.07810 2.08438 2.08898 2.10983 2.14221 2.08781 2.05315 2.09961 2.08031 2.10327 2.08791 2.11123 2.08404 2.09996 2.05014 2.13309 2.10241 2.09596 2.08481 2.10389 2.09539 2.08391 2.15681 2.12789 1.99832 2.07978 2.14985 2.05103 2.07852 2.07524 2.12940 2.15638 2.03062 2.09504 2.07877 2.10894 2.09547 2.14310 2.02488 2.11517 -0.00081 -3.14151 0.00042 3.13786 -3.05239 0.10987 -2.47774 0.74217 -0.00752 3.08270 -0.03479 3.11575 0.00087 3.14156 -3.14085 -0.00016 -0.00053 3.14087 3.14120 -0.00059 0.00031 -3.14148 -3.14143 -0.00003 3.14053 0.00010 -0.00021 -3.14064 0.00018 3.14140 -3.14122 0.00000 -0.00011 -3.14134 -3.13764 0.00433 0.03056 -3.13031 -3.11497 0.00734 -0.00009 3.14132 -3.14149 -0.00008 0.00043 -3.14093 3.14080 -0.00055 -0.00028 3.14107 3.14150 -0.00033 -3.12005 0.02870 -0.05236 3.09639 3.11543 0.02702 0.05095 -3.03746 0.01429 -3.12949 -3.13469 0.00472 0.03145 -3.11954 -3.10798 0.02422 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000043 0.006231 0.001571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.383600e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 5 7 13 14 16 18 5 6 8 10 9 19 9 13 11 20 21 12 22 12 23 24 25 15 16 17 26 27 18 28 29 1.3831 1.3552 1.3071 1.4105 1.3599 1.3663 1.4538 1.4326 1.4313 1.4342 1.3931 1.0961 1.4418 1.4808 1.3972 1.0967 1.0956 1.396 1.0941 1.4336 1.0955 1.0954 1.1122 1.4225 1.4306 1.4082 1.0941 1.0976 1.4165 1.0946 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 5 13 16 5 5 6 1 1 4 4 4 9 1 1 9 4 4 11 6 6 7 5 5 12 8 8 12 10 10 11 2 2 7 2 2 15 14 14 17 3 3 14 15 15 18 3 3 17 1 2 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 7 14 18 6 8 8 4 10 10 9 19 19 9 13 13 11 20 20 7 21 21 12 22 22 12 23 23 11 24 24 7 25 25 15 16 16 17 26 26 14 27 27 18 28 28 17 29 29 117.9986 121.2125 117.8578 117.2698 119.3202 123.41 122.9355 118.0048 119.0596 119.4261 119.6935 120.8804 122.7377 119.6233 117.6386 120.2955 119.2014 120.5031 119.6323 120.9542 119.4135 120.3207 117.4887 122.1906 120.4561 120.0836 119.4603 120.5478 120.0421 119.4101 123.5752 121.9061 114.5055 119.1649 123.1774 117.5136 119.0909 118.9163 121.9915 123.5497 116.3436 120.0415 119.1088 120.8241 120.067 122.785 116.0151 121.1981 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 14 14 13 13 18 18 16 16 6 6 8 8 5 5 8 8 5 5 6 6 1 1 4 4 4 4 19 19 1 1 13 13 1 1 9 9 4 4 20 20 5 5 22 22 8 8 23 23 2 2 16 16 2 2 15 15 14 14 26 26 15 15 28 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 5 5 7 7 13 13 14 14 16 16 18 18 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 10 9 13 7 25 15 16 14 27 17 29 1 10 1 10 9 19 9 19 11 20 11 20 12 22 12 22 7 21 7 21 6 21 6 21 2 25 2 25 12 23 12 23 11 24 11 24 10 24 10 24 17 26 17 26 3 27 3 27 18 28 18 28 3 29 3 -0.0358 -179.9967 0.0086 179.7572 -174.9957 6.3976 -142.0021 42.4737 -0.4201 176.6383 -1.9948 178.5019 0.0478 180.0083 -179.9613 -0.0008 -0.0321 179.9627 179.9773 -0.0278 0.0144 -179.997 -179.9953 -0.0067 179.9417 0.0124 -0.0208 -179.9501 0.0077 179.9964 -179.9871 0.0016 0.0052 -179.9837 -179.7481 0.2631 1.74 -179.5598 -178.4988 0.2014 -0.0067 179.9843 -179.9952 -0.0042 0.0289 -179.9565 179.9548 -0.0305 -0.0152 179.9703 179.9938 -0.0208 -178.7698 1.6394 -2.9932 177.416 178.4995 1.5448 2.9061 -174.0486 0.8197 -179.321 -179.6026 0.2567 1.798 -178.7238 -178.0623 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 0 222.1805999999999 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748859 0.000000 6.334060 3.682644 0.000000 2.409798 4.986178 8.447251 0.000000 1.346439 4.095298 7.657815 1.410508 0.000000 2.782393 4.789585 8.003276 1.401517 2.411394 0.000000 1.352747 2.423593 5.787694 2.730404 2.316238 2.366405 0.000000 3.683262 6.351660 9.826662 1.405153 2.442590 2.449775 4.135175 0.000000 2.414356 3.660685 6.702400 2.417640 2.763698 1.387293 1.380198 3.712104 0.000000 2.372937 4.941986 8.464282 2.403128 1.392234 3.674615 3.598271 2.775109 4.155799 0.000000 4.168235 6.916922 10.451885 2.427180 2.821988 3.717375 4.967190 1.391906 4.844650 2.413244 0.000000 3.658199 6.312849 9.835745 2.788650 2.435036 4.189993 4.751257 2.403515 5.019836 1.396964 1.389444 0.000000 2.374764 1.305641 4.396235 4.182251 3.616979 3.709165 1.452730 5.586402 2.457001 4.746827 6.369611 6.017269 0.000000 4.152227 1.405218 2.410067 6.340432 5.498446 6.008060 3.681762 7.721995 4.760823 6.328830 8.320412 7.707561 2.308074 0.000000 5.002547 2.425856 2.795340 7.129733 6.317949 6.755426 4.509700 8.499717 5.499799 7.129074 9.104751 8.494033 3.172877 1.385901 0.000000 5.001576 2.422034 1.352024 7.128648 6.317317 6.753565 4.507468 8.498974 5.497285 7.129254 9.104610 8.494343 3.169725 1.381109 2.378518 0.000000 6.355012 3.690246 2.417492 8.472768 7.682016 8.026934 5.806601 9.854142 6.722614 8.489201 10.480099 9.862705 4.408039 2.397297 1.390472 2.728734 0.000000 6.869969 4.124637 1.351850 9.005396 8.215558 8.530593 6.295698 10.400043 7.197903 9.028470 11.037342 10.414263 4.853277 2.719807 2.378417 2.297628 1.385532 0.000000 3.870025 5.753135 8.801624 2.168883 3.408784 1.087691 3.354363 2.705469 2.138953 4.566513 4.091026 4.847037 4.590920 6.897711 7.601724 7.599666 8.825606 9.317365 0.000000 4.575267 7.133987 10.521934 2.171299 3.431454 2.705428 4.796906 1.087757 4.086173 3.862823 2.141958 3.383794 6.238521 8.464069 9.219240 9.218245 10.549830 11.090514 2.504845 0.000000 3.395446 4.012972 6.591349 3.403041 3.848001 2.149550 2.161643 4.595412 1.084442 5.240166 5.816082 6.081224 2.710086 4.865578 5.514291 5.511093 6.608828 7.038430 2.464049 4.789533 0.000000 2.617233 4.757694 8.154182 3.396301 2.151452 4.558437 3.963880 3.863418 4.799740 1.088542 3.389433 2.142897 4.856673 6.074481 6.854025 6.854708 8.177270 8.701307 5.522436 4.951046 5.864702 0.000000 5.253844 8.002463 11.530422 3.411878 3.907630 4.599255 6.029038 2.153170 5.815194 3.399190 1.085644 2.151305 7.442796 9.406041 10.182019 10.181998 11.559652 12.122948 4.792186 2.465103 6.738224 4.284636 0.000000 4.526456 7.056500 10.519974 3.874709 3.412536 5.275974 5.711326 3.390000 6.075982 2.155144 2.149975 1.086098 6.901091 8.424056 9.193232 9.193980 10.546963 11.096906 5.919377 4.281137 7.145244 2.459705 2.480228 0.000000 3.362611 2.094635 4.223479 4.808529 4.495955 4.035752 2.187493 6.199760 2.655558 5.722257 7.133107 6.928874 1.106494 2.513238 3.194346 3.191368 4.229934 4.611670 4.727955 6.708314 2.441327 5.917782 8.181210 7.863203 0.000000 4.842982 2.675294 3.881604 6.868991 6.078955 6.541776 4.416983 8.193920 5.370414 6.859757 8.775692 8.181373 3.276346 2.155406 1.086286 3.373497 2.147253 3.367912 7.379797 8.908125 5.443286 6.611355 9.831885 8.871417 3.390524 0.000000 4.854885 2.681130 2.058623 6.880307 6.091446 6.550885 4.425958 8.205850 5.377883 6.873578 8.788898 8.195380 3.283001 2.156761 3.377349 1.085551 3.813295 3.259289 7.387941 8.919265 5.448049 6.625681 9.845240 8.885985 3.395061 4.294399 0.000000 7.135669 4.580158 3.390703 9.200584 8.432055 8.740725 6.589988 10.563671 7.453886 9.221789 11.188372 10.576506 5.241232 3.388017 2.159058 3.812430 1.084013 2.155314 9.508296 11.242344 7.304037 8.903732 12.256729 11.246763 5.023420 2.487372 4.896530 0.000000 7.953007 5.208461 2.062227 10.075019 9.298280 9.565514 7.358456 11.472111 8.218295 10.106766 12.119759 11.494008 5.910936 3.804124 3.374427 3.261563 2.153110 1.085061 10.322814 12.147975 7.997794 9.761821 13.205288 12.167223 5.598955 4.282776 4.114025 2.500422 0.000000 1.5600883 0.1612202 0.1537550 -9.94606 -9.94237 -9.93227 -9.92995 -9.92628 -9.92582 -9.92321 -9.92017 -9.91972 -9.91858 -9.91536 -9.91140 -9.91120 -0.89973 -0.88337 -0.85967 -0.79812 -0.75997 -0.73944 -0.71927 -0.69392 -0.68644 -0.63501 -0.59640 -0.57838 -0.57398 -0.56395 -0.53451 -0.50173 -0.48278 -0.47952 -0.45490 -0.44787 -0.44328 -0.42710 -0.40516 -0.40148 -0.39882 -0.39690 -0.38317 -0.37410 -0.35811 -0.35709 -0.34289 -0.33057 -0.32831 -0.32355 -0.29632 -0.28951 -0.27405 -0.25314 -0.24644 -0.21882 -0.21306 -0.20131 -0.19395 -0.11493 -0.07616 -0.05634 -0.03492 -0.03297 -0.01657 0.04919 0.08733 0.09426 0.09670 0.10450 0.11005 0.12299 0.12612 0.12928 0.13592 0.14279 0.14636 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15972 0.83024 0.88992 0.75634 1.00664 1.11064 0.81999 -0.03856 0.16684 0.25646 1.15973 0.83033 0.88234 0.80258 0.97327 1.11194 0.83738 -0.04687 0.21684 0.24776 1.15979 0.83030 0.89634 0.72587 0.98614 0.81662 1.11776 -0.02799 0.28128 0.19366 1.17427 0.81381 0.76360 0.35155 0.94378 0.93551 0.77817 -0.17814 -0.18458 0.20157 1.17426 0.81375 0.77126 0.31948 0.89355 0.95752 0.79126 0.11821 0.02467 0.21093 1.17436 0.81395 0.75631 0.54431 0.94458 0.94740 0.73468 0.05973 0.12372 0.22538 1.17431 0.81391 0.77265 0.32901 0.93058 0.90559 0.78506 -0.10461 -0.01600 0.20956 1.17434 0.81400 0.75332 0.54253 0.92499 0.94648 0.76197 0.07324 0.16541 0.24215 1.17430 0.81402 0.75390 0.50551 0.94371 0.94686 0.76636 0.07434 0.12679 0.24367 1.17436 0.81396 0.75742 0.53373 0.93608 0.94971 0.74429 0.01568 0.18159 0.21815 1.17437 0.81408 0.75662 0.52506 0.95382 0.92662 0.74812 0.15681 -0.03819 0.23604 1.17438 0.81410 0.75794 0.51935 0.93147 0.94569 0.74786 0.00068 0.09180 0.23980 1.17446 0.81389 0.77410 0.55843 0.93521 0.91148 0.73162 0.08185 0.24052 0.21218 1.17429 0.81390 0.76852 0.33339 0.86718 0.80330 0.96003 -0.14372 0.21195 -0.12676 1.17434 0.81407 0.75656 0.49554 0.93504 0.76830 0.93881 0.03522 0.23217 0.17805 1.17433 0.81405 0.76206 0.51141 0.88223 0.78353 0.96062 0.16959 0.22414 0.20580 1.17436 0.81412 0.75782 0.48324 0.93062 0.76117 0.94746 -0.00780 0.23934 0.07365 1.17436 0.81420 0.76600 0.48204 0.95793 0.77270 0.88504 0.15285 0.22451 0.12688 0.51912 0.23049 0.51919 0.23958 0.51744 0.23320 0.51483 0.21213 0.51981 0.23861 0.51912 0.23819 0.51509 0.25334 0.51680 0.22071 0.51913 0.21387 0.51795 0.24383 0.52193 0.23200 4.2590 3.0873 2.2518 5.7220 -91.7921 -95.7623 -105.8518 -1.9365 -13.4896 -0.2092 6.0099 2.0398 -8.0497 -1.9365 -13.4896 -0.2092 137.8019 6.0914 9.4581 40.7394 -2.9798 75.8228 -9.0282 -3.0260 -1.8793 1.2396 -7530.1937 -674.2902 -334.2388 -57.3569 -424.3427 -13.1194 0.6859 -53.3725 -1.0436 -1428.7675 -1552.3356 -205.6680 -7.8604 9.1298 9.0403 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 0 222.1805999999999 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875121 0.000000 6.497475 3.752195 0.000000 2.492629 5.151542 8.531781 0.000000 1.383123 4.256562 7.842303 1.453830 0.000000 2.864440 4.900929 7.927863 1.432624 2.464674 0.000000 1.355246 2.458056 5.760498 2.809883 2.347268 2.450724 0.000000 3.775064 6.542647 9.949130 1.431282 2.490005 2.521723 4.238743 0.000000 2.455418 3.721550 6.572701 2.440155 2.784306 1.393136 1.441842 3.773505 0.000000 2.415092 5.131879 8.770763 2.489164 1.434166 3.776794 3.649192 2.851324 4.218468 0.000000 4.231004 7.105229 10.654502 2.453216 2.848687 3.784988 5.040166 1.397179 4.892028 2.457323 0.000000 3.696175 6.495467 10.119663 2.845852 2.455048 4.277069 4.801622 2.457190 5.070510 1.396032 1.433581 0.000000 2.452198 1.307114 4.319256 4.289989 3.712242 3.781913 1.480768 5.719414 2.500487 4.866982 6.489223 6.128666 0.000000 4.281974 1.410479 2.458860 6.517715 5.662890 6.142809 3.755609 7.922949 4.863911 6.512281 8.511298 7.885994 2.368294 0.000000 5.170803 2.443067 2.842790 7.519995 6.536650 7.266389 4.852424 8.889256 6.036061 7.209000 9.356523 8.598227 3.565903 1.422517 0.000000 5.158279 2.498860 1.359874 7.175514 6.492665 6.607145 4.412418 8.591199 5.269443 7.454738 9.298545 8.790731 2.991597 1.430552 2.439302 0.000000 6.534135 3.724397 2.443175 8.854869 7.909361 8.513377 6.127097 10.241584 7.225803 8.595169 10.740625 9.987512 4.749630 2.440162 1.408182 2.769060 0.000000 7.065835 4.199146 1.366251 9.262667 8.445619 8.761896 6.468955 10.678667 7.414317 9.259733 11.292271 10.642880 5.012971 2.788962 2.435214 2.335004 1.416526 0.000000 3.960489 5.862667 8.663045 2.193034 3.466367 1.096053 3.454664 2.774296 2.170154 4.674091 4.162121 4.942707 4.669005 7.033691 8.190670 7.381521 9.390388 9.557338 0.000000 4.671056 7.312350 10.573487 2.187029 3.481894 2.765507 4.907651 1.096737 4.147393 3.948061 2.170374 3.455534 6.364900 8.656481 9.682560 9.227770 11.006709 11.368576 2.565822 0.000000 3.427153 3.997145 6.285847 3.444215 3.878677 2.170520 2.197885 4.684402 1.095560 5.312666 5.889615 6.150894 2.690655 4.900389 6.122529 5.074964 7.178257 7.205554 2.519187 4.884360 0.000000 2.600702 4.900807 8.499535 3.467187 2.168480 4.631305 3.951790 3.945049 4.820504 1.094068 3.463864 2.184776 4.922244 6.206369 6.745519 7.240938 8.112361 8.868830 5.605750 5.041757 5.886236 0.000000 5.326065 8.200551 11.741942 3.448003 3.944052 4.681370 6.116861 2.164872 5.879349 3.441141 1.095490 2.190898 7.573999 9.606627 10.443321 10.385240 11.830081 12.387139 4.880376 2.502997 6.832990 4.363445 0.000000 4.576496 7.261571 10.882212 3.941102 3.449657 5.372450 5.771236 3.440966 6.138608 2.163307 2.190261 1.095381 7.028669 8.621906 9.231854 9.579782 10.612325 11.335963 6.021978 4.350260 7.225048 2.527368 2.510261 0.000000 3.408696 2.117163 4.043233 4.836228 4.536835 4.015519 2.189975 6.254370 2.624405 5.802334 7.184464 6.990141 1.112234 2.641628 3.894879 2.821842 4.862679 4.880919 4.708206 6.748517 2.337545 5.959842 8.243241 7.945539 0.000000 4.984384 2.653281 3.936585 7.367864 6.285437 7.277707 4.893333 8.675068 6.158181 6.806130 9.023684 8.177189 3.821252 2.173883 1.094112 3.432108 2.193758 3.443191 8.248865 9.524427 6.390277 6.259768 10.089856 8.735775 4.349843 0.000000 4.976862 2.761686 2.092549 6.750558 6.219095 6.086795 4.112279 8.142987 4.777435 7.270284 8.930634 8.542590 2.843532 2.196233 3.440055 1.097625 3.864536 3.312986 6.786701 8.706956 4.509403 7.180496 9.996481 9.384049 2.517745 4.348245 0.000000 7.330604 4.620368 3.421606 9.689122 8.684074 9.413997 7.021300 11.050623 8.156019 9.272342 11.480179 10.658611 5.695406 3.441633 2.181926 3.862857 1.094612 2.181378 10.309020 11.846762 8.142481 8.713871 12.559223 11.220127 5.855948 2.548750 4.957549 0.000000 8.159221 5.293838 2.092743 10.339698 9.538110 9.802312 7.541214 11.758529 8.441957 10.349344 12.383863 11.733461 6.077162 3.883583 3.438093 3.307899 2.194123 1.095458 10.567475 12.432803 8.172402 9.942937 13.478540 12.418151 5.871669 4.369126 4.179262 2.532514 0.000000 1.5055959 0.1557326 0.1442207 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= 190 190 190 191 191 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 44367 LenC2= 7208 LenP2D= 23779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.221385553653 -741.288502343457 -0.067116789804 -741.372676331436 -0.084173987979 -741.388790974339 -0.016114642903 -741.407174938619 -0.018383964279 -741.409453315708 -0.002278377089 -741.409612084674 -0.000158768966 -741.409624569868 -0.000012485194 -741.409627995987 -0.000003426119 -741.409500537822 0.000127458165 -741.409500492897 0.000000044925 -741.409500749849 -0.000000256952 -741.409500930855 -0.000000181006 -741.409500953870 -0.000000023015 -741.409500954810 -0.000000000941 -741.409500954887 -0.000000000077 -741.409500954937 -0.000000000050 -741.409500954914 0.000000000023 -741.409500955 18 7.390408122129e+02 -3.929191710539e+03 1.346114828729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67560777e+00 1.21464108e+00 8.85935376e-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 7 7 7 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 -0.021944516 -0.006047455 0.000159849 0.007920143 0.004659839 0.000216181 -0.001882402 0.000233643 -0.005862907 0.015026795 0.018761178 -0.000101955 -0.001742082 0.000297269 -0.000004040 -0.005922331 0.023196227 0.000007573 -0.017060402 -0.039729007 -0.000066881 0.020226108 -0.000650721 -0.000062993 0.021272681 0.029564208 -0.000026622 0.015539078 -0.037872429 0.000033404 0.014953398 0.023168633 -0.000076018 -0.018744987 -0.021390581 0.000110293 -0.015323066 -0.002512953 -0.000336583 0.022028976 -0.003121228 0.006246769 -0.001881005 -0.000874912 0.027630235 -0.012219249 -0.000004628 -0.032857663 -0.000219188 -0.000881309 0.011405471 -0.024053562 0.001478714 -0.010586582 0.005252875 0.003546383 -0.000042753 0.000964181 0.006420808 -0.000025535 -0.005260362 0.004767805 -0.000043048 -0.005863981 -0.001150793 -0.000008097 0.006634668 0.000332818 -0.000032848 0.001917818 -0.005830196 -0.000012672 0.000791752 0.003779343 0.000013161 0.005357329 -0.000624181 0.003784051 0.006352937 -0.000750259 -0.004777549 -0.004129769 0.000573799 0.005274658 -0.007991836 0.000659987 0.000043101 0.039729007 0.012092962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -741.431704450860 -741.431757366698 -0.000052915838 -741.431756227930 0.000001138768 -741.431757866695 -0.000001638766 -741.431757961745 -0.000000095050 -741.431757989586 -0.000000027841 -741.431757990286 -0.000000000700 -741.431757990413 -0.000000000127 -741.431757990440 -0.000000000027 -741.431757990438 0.000000000002 -741.431757990 10 7.377785397208e+02 -3.885300674400e+03 1.324959809672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.15979 0.83021 0.89172 0.77229 0.98283 1.09387 0.83339 -0.02111 0.17848 0.26329 1.15970 0.83034 0.88379 0.75265 0.96207 1.11193 0.85641 -0.03539 0.22392 0.24996 1.15980 0.83032 0.89366 0.73757 0.97280 0.89918 1.04079 -0.03699 0.27055 0.23052 1.17436 0.81389 0.75939 0.41001 0.92537 0.90833 0.77415 -0.18795 -0.18623 0.18755 1.17438 0.81382 0.76524 0.41316 0.86730 0.92819 0.78334 0.10553 0.03166 0.21176 1.17440 0.81399 0.75526 0.55631 0.93647 0.92500 0.74561 0.06253 0.11969 0.22768 1.17440 0.81396 0.77007 0.38109 0.91581 0.87982 0.77919 -0.08353 0.02044 0.20393 1.17438 0.81404 0.75304 0.55191 0.91262 0.93237 0.76969 0.07492 0.15943 0.24392 1.17438 0.81406 0.75479 0.52293 0.93275 0.91915 0.76447 0.04858 0.13199 0.24520 1.17441 0.81400 0.75789 0.54677 0.93314 0.92283 0.74918 0.01488 0.17562 0.22225 1.17442 0.81413 0.75620 0.54036 0.94336 0.90468 0.75167 0.15315 -0.02218 0.22739 1.17442 0.81414 0.75692 0.53826 0.92374 0.92318 0.75445 -0.00096 0.10032 0.23603 1.17446 0.81398 0.77160 0.55594 0.91845 0.91194 0.73915 0.06995 0.23851 0.20614 1.17439 0.81406 0.76825 0.36688 0.85149 0.83167 0.90119 -0.07492 0.11228 -0.01001 1.17442 0.81407 0.75944 0.53309 0.92549 0.79571 0.88099 0.02022 0.20311 0.20055 1.17440 0.81409 0.76350 0.51736 0.87840 0.79886 0.91190 0.15627 0.22642 0.20032 1.17441 0.81416 0.75828 0.50204 0.92412 0.81015 0.87686 -0.00541 0.18777 0.11732 1.17443 0.81422 0.76742 0.50455 0.94768 0.79665 0.83620 0.14879 0.19772 0.15330 0.51449 0.23869 0.51470 0.24855 0.51350 0.25481 0.51120 0.21674 0.51530 0.25168 0.51491 0.24945 0.51338 0.26319 0.51146 0.22312 0.51508 0.22831 0.51335 0.25362 0.51597 0.24089 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 N N N 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 0.015240 0.004610 0.001800 0.421136 -0.094385 -0.316942 0.144819 -0.386318 -0.308281 -0.310962 -0.243179 -0.220496 -0.400113 0.264723 -0.307090 -0.441528 -0.159706 -0.340951 0.246819 0.236748 0.231694 0.272065 0.233027 0.235640 0.223430 0.265424 0.256613 0.233025 0.243140 0.00000 1.38076004e+00 6.27714889e-01 4.44685198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5095 1.5955 1.1303 4.0175 -87.2086 -95.1641 -106.9269 6.0135 -11.8309 -4.2982 9.2246 1.2691 -10.4937 6.0135 -11.8309 -4.2982 106.8858 -10.4527 -5.3722 36.8205 -52.5356 60.2771 -8.5092 -12.1015 -2.4162 -5.1085 -7675.3300 -758.6016 -322.3590 243.3543 -344.2603 36.5603 92.2696 14.4917 118.8861 -1507.3037 -1612.4106 -195.9774 -18.3949 1.3920 53.0518 0 -741.431758 4.734E-9 6.921E-5 6.8582643,0.9435469,-7.8018111,4.470906,-8.7959743,-3.1956261 C01 [X(C15H11N3)] 1.38076 0.6277149 0.4446852 @ -0.000069140 0.000032301 -0.000050475 0.000001110 -0.000157380 -0.000046282 -0.000106143 0.000005363 0.000033833 -0.000086097 -0.000086816 0.000017368 0.000108767 0.000107187 0.000015510 -0.000049824 0.000008551 -0.000002638 -0.000005181 -0.000127251 -0.000066872 0.000024823 -0.000038908 0.000005971 0.000092542 0.000124287 -0.000018621 0.000084495 -0.000067652 0.000002642 -0.000004931 0.000068419 -0.000015356 -0.000065755 -0.000039924 0.000012720 0.000228574 0.000241339 0.000240041 -0.000190175 -0.000015165 -0.000003683 -0.000082437 0.000003698 -0.000014338 0.000041783 -0.000049130 0.000044779 0.000040842 -0.000056164 0.000024219 0.000053654 0.000063824 -0.000065161 0.000006506 -0.000008618 0.000001324 -0.000004586 0.000002648 -0.000000524 -0.000008596 -0.000015632 -0.000000067 -0.000048416 0.000026517 -0.000001768 -0.000007943 -0.000017859 0.000005272 0.000021370 0.000020683 -0.000000472 0.000019024 -0.000035270 -0.000118512 0.000017552 0.000010166 -0.000004269 0.000009892 -0.000014319 0.000007394 -0.000013389 0.000036299 -0.000006547 -0.000008320 -0.000021190 0.000004513 222.1805999999999 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000097129 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 222.1805999999999 0 1 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12475.inp" -scrdir="/scratch/" chk=000097129-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 000097129 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000243 0.000065 0.015496 0.004841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038295e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.1305476484 202 476 202 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1805999999999 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875121 0.000000 6.497474 3.752194 0.000000 2.492630 5.151543 8.531781 0.000000 1.383123 4.256563 7.842303 1.453830 0.000000 2.864440 4.900930 7.927863 1.432624 2.464675 0.000000 1.355246 2.458057 5.760498 2.809883 2.347268 2.450725 0.000000 3.775064 6.542648 9.949130 1.431282 2.490006 2.521723 4.238744 0.000000 2.455418 3.721551 6.572701 2.440155 2.784306 1.393137 1.441842 3.773505 0.000000 2.415092 5.131879 8.770763 2.489164 1.434166 3.776794 3.649192 2.851324 4.218467 0.000000 4.231005 7.105230 10.654502 2.453216 2.848688 3.784988 5.040166 1.397178 4.892028 2.457324 0.000000 3.696175 6.495467 10.119663 2.845852 2.455048 4.277069 4.801622 2.457189 5.070510 1.396032 1.433581 0.000000 2.452198 1.307114 4.319256 4.289989 3.712242 3.781914 1.480768 5.719415 2.500487 4.866982 6.489224 6.128666 0.000000 4.281974 1.410479 2.458860 6.517716 5.662890 6.142810 3.755609 7.922950 4.863912 6.512280 8.511299 7.885994 2.368294 0.000000 5.170803 2.443067 2.842790 7.519996 6.536651 7.266390 4.852425 8.889257 6.036062 7.209000 9.356524 8.598227 3.565903 1.422517 0.000000 5.158278 2.498859 1.359874 7.175514 6.492664 6.607145 4.412418 8.591199 5.269443 7.454737 9.298545 8.790730 2.991596 1.430551 2.439302 0.000000 6.534134 3.724396 2.443175 8.854869 7.909360 8.513377 6.127096 10.241584 7.225802 8.595168 10.740625 9.987512 4.749630 2.440161 1.408181 2.769060 0.000000 7.065834 4.199146 1.366252 9.262668 8.445619 8.761897 6.468955 10.678668 7.414317 9.259733 11.292272 10.642880 5.012971 2.788962 2.435214 2.335005 1.416526 0.000000 3.960489 5.862667 8.663044 2.193034 3.466367 1.096052 3.454664 2.774297 2.170153 4.674091 4.162121 4.942706 4.669004 7.033691 8.190670 7.381521 9.390388 9.557338 0.000000 4.671056 7.312349 10.573486 2.187028 3.481893 2.765506 4.907651 1.096736 4.147392 3.948060 2.170373 3.455534 6.364900 8.656481 9.682560 9.227769 11.006708 11.368575 2.565822 0.000000 3.427153 3.997145 6.285846 3.444215 3.878678 2.170521 2.197885 4.684402 1.095561 5.312665 5.889615 6.150894 2.690655 4.900389 6.122529 5.074964 7.178256 7.205555 2.519187 4.884360 0.000000 2.600702 4.900807 8.499535 3.467188 2.168479 4.631305 3.951790 3.945050 4.820504 1.094068 3.463865 2.184776 4.922244 6.206368 6.745519 7.240937 8.112360 8.868829 5.605749 5.041757 5.886236 0.000000 5.326065 8.200551 11.741941 3.448002 3.944052 4.681369 6.116861 2.164871 5.879349 3.441141 1.095490 2.190898 7.573999 9.606627 10.443321 10.385239 11.830080 12.387139 4.880375 2.502996 6.832989 4.363445 0.000000 4.576496 7.261571 10.882212 3.941102 3.449656 5.372450 5.771236 3.440966 6.138608 2.163307 2.190262 1.095381 7.028670 8.621907 9.231855 9.579781 10.612324 11.335963 6.021977 4.350259 7.225048 2.527368 2.510260 0.000000 3.408696 2.117163 4.043233 4.836228 4.536835 4.015520 2.189975 6.254370 2.624405 5.802333 7.184464 6.990141 1.112234 2.641629 3.894880 2.821842 4.862678 4.880919 4.708206 6.748516 2.337545 5.959842 8.243240 7.945539 0.000000 4.984384 2.653280 3.936585 7.367864 6.285437 7.277707 4.893333 8.675068 6.158181 6.806130 9.023684 8.177189 3.821252 2.173882 1.094111 3.432107 2.193757 3.443190 8.248864 9.524426 6.390277 6.259768 10.089855 8.735774 4.349843 0.000000 4.976862 2.761686 2.092548 6.750558 6.219095 6.086796 4.112279 8.142987 4.777436 7.270284 8.930635 8.542590 2.843532 2.196233 3.440055 1.097625 3.864536 3.312986 6.786701 8.706956 4.509404 7.180496 9.996481 9.384049 2.517745 4.348244 0.000000 7.330603 4.620368 3.421606 9.689122 8.684073 9.413997 7.021300 11.050623 8.156018 9.272341 11.480179 10.658610 5.695406 3.441632 2.181925 3.862857 1.094612 2.181377 10.309019 11.846761 8.142481 8.713870 12.559222 11.220126 5.855948 2.548750 4.957548 0.000000 8.159221 5.293838 2.092744 10.339699 9.538110 9.802313 7.541214 11.758530 8.441957 10.349344 12.383864 11.733461 6.077162 3.883583 3.438093 3.307900 2.194124 1.095458 10.567475 12.432803 8.172402 9.942937 13.478540 12.418151 5.871670 4.369127 4.179261 2.532514 0.000000 C15H11N3 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 0 222.1805999999999 AuxInfo=1/0/N:11,12,17,8,15,10,6,9,18,16,13,4,14,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2/rA:29N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s1s4;s4;s1;s4;s6s7;s5;s8;s10s11;s2s7;s2;s14;s3s14;s15;s3s17;s6;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5055959 0.1557326 0.1442207 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= 8515 NPrTT= 44367 LenC2= 7208 LenP2D= 23779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.62D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -741.261067296214 -741.321319684981 -0.060252388767 -741.387493346012 -0.066173661032 -741.411684878612 -0.024191532599 -741.429842216455 -0.018157337844 -741.431500317480 -0.001658101024 -741.431639385186 -0.000139067706 -741.431657568287 -0.000018183101 -741.431659967500 -0.000002399212 -741.431734892628 -0.000074925129 -741.431734868291 0.000000024338 -741.431735078874 -0.000000210583 -741.431735130480 -0.000000051607 -741.431735145242 -0.000000014762 -741.431735146340 -0.000000001098 -741.431735146382 -0.000000000042 -741.431735146402 -0.000000000020 -741.431735146 17 7.377786383167e+02 -3.885300788474e+03 1.324959867362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388164. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.56D-15 1.11D-09 XBig12= 1.30D+03 2.00D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.56D-15 1.11D-09 XBig12= 1.78D+02 2.00D+00. 87 vectors produced by pass 2 Test12= 9.56D-15 1.11D-09 XBig12= 1.14D+00 9.99D-02. 87 vectors produced by pass 3 Test12= 9.56D-15 1.11D-09 XBig12= 5.99D-04 1.72D-03. 75 vectors produced by pass 4 Test12= 9.56D-15 1.11D-09 XBig12= 1.32D-07 3.41D-05. 14 vectors produced by pass 5 Test12= 9.56D-15 1.11D-09 XBig12= 1.89D-11 2.97D-07. 3 vectors produced by pass 6 Test12= 9.56D-15 1.11D-09 XBig12= 2.71D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.469 5.806 173.720 -3.805 3.710 83.910 743.189 19.598 397.917 -4.044 11.776 144.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1579.400S 2017-06-28T17:44:47.000+02:00 -14.01481 -14.00677 -14.00311 -9.95911 -9.95848 -9.95366 -9.95251 -9.93925 -9.93745 -9.93679 -9.93571 -9.93019 -9.92518 -9.92443 -9.92353 -9.92296 -9.92035 -9.91658 -0.88567 -0.87345 -0.85430 -0.78547 -0.74838 -0.73391 -0.70890 -0.68701 -0.68324 -0.62854 -0.59014 -0.57897 -0.56873 -0.55583 -0.52979 -0.49355 -0.48025 -0.47373 -0.45814 -0.44236 -0.43630 -0.41745 -0.40494 -0.39889 -0.39323 -0.38528 -0.38221 -0.37222 -0.36090 -0.35757 -0.33985 -0.33163 -0.32776 -0.32123 -0.30153 -0.28738 -0.26629 -0.25236 -0.23833 -0.22200 -0.21199 -0.20778 -0.19386 -0.11631 -0.08004 -0.06170 -0.04826 -0.03406 -0.01433 0.04116 0.08593 0.08745 0.09381 0.10352 0.10671 0.11479 0.11840 0.12425 0.13085 0.13397 0.14080 0.14880 0.14954 0.16728 0.17531 0.19004 0.19640 0.20400 0.21259 0.21606 0.22598 0.23437 0.23725 0.23988 0.25091 0.26694 0.27173 0.27388 0.28193 0.29421 0.29902 0.31039 0.31549 0.32063 0.32912 0.33166 0.33515 0.33968 0.34499 0.34785 0.35185 0.35627 0.36092 0.36523 0.37264 0.37475 0.38632 0.39354 0.39522 0.39726 0.40133 0.40399 0.40867 0.41572 0.42553 0.42907 0.43214 0.43729 0.44838 0.45804 0.49479 0.49697 0.50980 0.53136 0.54017 0.54292 0.56471 0.57438 0.58251 0.58812 0.59678 0.61209 0.61941 0.62326 0.62938 0.63597 0.64560 0.65956 0.67361 0.69030 0.70188 0.72746 0.72953 0.76903 0.77406 0.83610 0.85172 0.88430 0.91017 0.91402 0.91871 0.92480 0.93224 0.94119 0.94786 0.97097 0.97243 0.99786 1.01810 1.03567 1.09720 1.11600 1.13937 1.16992 1.17597 1.19217 1.21852 1.24812 1.27548 1.29056 1.33530 1.39243 1.43060 1.46990 1.47179 1.52571 22.26473 22.34763 22.43645 22.49212 22.49940 22.55589 22.55955 22.57648 22.61702 22.63018 22.65876 22.67064 22.70531 22.73861 22.75798 31.51118 31.53318 31.55955 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 N N N 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 0.015210 0.004609 0.001814 0.421187 -0.094450 -0.316980 0.144914 -0.386355 -0.308235 -0.310989 -0.243164 -0.220481 -0.400139 0.264818 -0.307106 -0.441568 -0.159704 -0.340976 0.246826 0.236759 0.231684 0.272071 0.233018 0.235631 0.223405 0.265429 0.256607 0.233027 0.243140 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 N C C C C C C C C C C C C C C C 0.015210 0.004609 0.001814 0.421187 -0.094450 -0.070155 0.144914 -0.149595 -0.076552 -0.038918 -0.010146 0.015150 -0.176734 0.264818 -0.041676 -0.184962 0.073323 -0.097836 0.00000 -1.36764129e+00 4.26428496e-01 -6.67884904e-01 4.04469335e+02 5.80641500e+00 1.73719573e+02 -3.80498557e+00 3.71033645e+00 8.39096491e+01 -6.1006 -4.7338 -0.0006 -0.0004 0.0005 1.9582 30.6218 39.1148 49.1425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5439 39.1110 49.1354 102.6507 137.3907 170.6799 185.9224 235.6203 270.3967 321.5200 390.1204 404.5243 407.8407 465.3395 478.6533 485.8980 514.5570 528.7697 549.2460 592.4864 611.8197 631.1646 685.1021 713.8028 735.5666 765.4573 766.8874 799.8055 809.3320 825.0903 843.3233 888.6502 893.5593 910.6349 926.4565 962.3252 966.4692 972.8125 982.9385 988.9415 996.5216 1000.6447 1015.3116 1026.1957 1102.5458 1113.3698 1149.5620 1166.8812 1172.0721 1196.7932 1225.9747 1247.0254 1253.4931 1299.7944 1305.3903 1325.2524 1355.8882 1388.8649 1399.6816 1403.6469 1420.3854 1450.8774 1461.2517 1502.3976 1530.4136 1539.0193 1565.4863 1587.6534 1612.8755 1630.0161 2938.7518 3115.1097 3122.7650 3127.2745 3136.3476 3139.7527 3151.1837 3155.0153 3157.5068 3173.3290 3174.5324 4.7112 5.5864 5.5191 5.4780 6.1659 4.0176 3.6681 4.7153 4.5957 3.9222 4.6996 3.5418 3.2466 4.5960 3.1880 6.4215 6.6420 4.2314 3.7770 7.8571 7.7679 7.2484 3.1157 1.9328 5.4220 1.3211 5.5277 2.9620 2.5827 3.2414 1.4376 1.6813 1.4121 5.2699 1.4579 4.3644 1.4120 1.5746 1.3976 1.4351 3.5559 1.3360 2.1602 2.8988 1.5234 1.7448 1.2414 1.1642 2.4523 1.3708 1.9283 2.2850 1.8926 2.8551 4.7692 1.4742 4.2236 1.4818 2.0755 4.7707 2.1962 2.2069 2.9847 3.5025 5.3339 7.2012 6.4833 6.4583 6.4181 7.0714 1.0858 1.0907 1.0875 1.0874 1.0879 1.0895 1.0984 1.0928 1.0951 1.0992 1.0998 0.0026 0.0050 0.0079 0.0340 0.0686 0.0690 0.0747 0.1542 0.1980 0.2389 0.4214 0.3415 0.3182 0.5864 0.4303 0.8933 1.0361 0.6971 0.6713 1.6251 1.7132 1.7013 0.8616 0.5802 1.7284 0.4561 1.9154 1.1164 0.9967 1.3001 0.6024 0.7823 0.6643 2.5748 0.7373 2.3813 0.7771 0.8780 0.7956 0.8270 2.0805 0.7881 1.3120 1.7986 1.0911 1.2743 0.9666 0.9340 1.9848 1.1568 1.7076 2.0936 1.7521 2.8420 4.7883 1.5255 4.5749 1.6840 2.3957 5.5379 2.6106 2.7372 3.7549 4.6580 7.3606 10.0494 9.3615 9.5914 9.8369 11.0698 5.5249 6.2359 6.2484 6.2660 6.3049 6.3280 6.4261 6.4092 6.4324 6.5217 6.5302 1.5096 0.9639 0.4726 1.4023 1.0408 13.8537 3.8297 3.6768 4.3967 3.4259 0.1988 0.3582 2.2400 8.8375 8.6589 7.8679 0.5467 0.7550 1.3467 9.9926 0.9385 0.6187 1.1382 34.0434 0.6615 63.3238 16.8183 2.1915 13.6961 23.0841 79.1214 2.3829 15.9264 12.3548 3.5093 15.2244 0.4894 23.5765 5.0385 0.4084 18.8967 0.1345 9.5288 0.6394 10.0301 10.6371 1.2494 1.5109 12.3711 2.2120 5.0158 16.7543 7.2032 7.2809 1.6428 6.2379 9.2956 4.8101 11.8569 7.3961 17.7238 26.2050 0.5704 34.4691 10.3488 4.0304 9.2377 7.0325 32.8425 23.1418 53.2667 15.6236 4.9428 6.2605 4.2220 11.3740 19.9818 27.6867 26.5465 23.0554 20.7041 7 7 7 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 0.01 0.02 0.06 0.00 0.00 -0.10 -0.04 -0.14 0.22 0.00 -0.01 -0.06 0.01 0.01 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