Gaussian 09 GINC-KIMIK2154 CBGUSER 000153610 EM64L-G09RevD.01 1-Sep-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 200.15519999999992 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9801.inp" -scrdir="/scratch/" chk=000153610.chk nprocshared=12 mem=21GB #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 000153610 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 5 6 17 6 7 7 13 13 25 26 7 9 8 10 11 12 18 14 19 15 20 13 21 16 22 16 23 24 1.3684 1.369 1.0116 1.3154 1.3722 1.3563 1.3539 1.421 1.0126 1.0126 1.3903 1.3904 1.443 1.3948 1.3947 1.3924 1.083 1.3949 1.0875 1.3949 1.087 1.3909 1.0864 1.3948 1.0861 1.395 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 13 13 25 1 1 7 1 1 2 2 2 3 6 6 10 5 5 12 8 8 14 8 8 15 9 9 13 3 3 4 10 10 16 11 11 16 14 14 15 1 1 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 6 17 17 7 13 25 26 26 7 9 9 2 8 8 3 5 5 10 11 11 12 18 18 14 19 19 15 20 20 13 21 21 4 12 12 16 22 22 16 23 23 15 24 24 107.5699 125.5601 126.8634 104.7028 114.1407 118.3292 116.7816 118.2375 104.418 133.6041 121.9779 112.1242 121.8986 125.9772 125.6731 111.1851 123.1419 119.9523 120.0195 120.0282 115.5411 122.3856 122.0734 119.9868 121.2191 118.7939 119.9785 121.9001 118.1162 119.2131 119.3999 121.387 117.7923 125.9854 116.2222 120.0032 120.0123 119.9845 120.0074 120.0267 119.9656 119.996 120.0023 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 5 5 17 17 7 7 6 6 13 13 7 7 25 25 26 26 1 1 9 9 1 1 7 7 1 1 2 2 6 6 11 11 6 6 10 10 5 5 18 18 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 7 9 7 9 2 8 2 8 1 8 3 5 2 5 4 12 3 12 3 12 2 3 2 3 12 18 12 18 10 11 10 11 14 19 14 19 15 20 15 20 13 21 13 21 16 22 16 22 16 23 16 23 3 4 3 4 15 24 15 24 14 24 14 24 0.0115 179.9965 179.1308 -0.8842 0.0026 179.9733 -179.102 0.8688 -0.0156 -179.9848 -179.98 0.0232 179.9938 -0.0097 -179.8842 0.0181 -151.3952 28.693 -0.446 179.6422 -0.0217 179.9814 179.9911 -0.0058 -179.9694 -0.0063 0.0135 179.9766 -149.9673 30.0651 29.9992 -149.9684 -179.9531 0.2164 0.0145 -179.816 179.9604 0.8067 -0.0071 -179.1609 -0.0058 179.9138 -179.9691 -0.0494 -0.0116 -179.9757 179.823 -0.1411 -0.0031 -179.8059 179.1823 -0.6205 -0.0106 179.893 -179.9286 -0.025 0.0014 179.9692 179.9655 -0.0666 0.006 -179.9619 179.8089 -0.1589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6041 LenP2D= 20513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.22D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00488 0.01343 0.01615 0.01963 0.02076 0.02114 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02178 0.02196 0.02205 0.02208 0.02236 0.02246 0.02402 0.03144 0.04065 0.15557 0.15960 0.16000 0.16000 0.16001 0.16003 0.16009 0.16015 0.16101 0.16464 0.22001 0.22009 0.22503 0.23533 0.23565 0.24133 0.24998 0.25011 0.25037 0.25131 0.30144 0.35119 0.35188 0.35249 0.35257 0.35267 0.35380 0.35685 0.39706 0.40377 0.41991 0.42219 0.42773 0.44338 0.45239 0.45567 0.45707 0.45864 0.46312 0.46538 0.46546 0.46735 0.48014 0.48395 0.50927 0.51845 0.53032 0.54389 0.61991 RFO step: Lambda=-1.27265486D-07. 1 2 3 0.00133848 0.00000102 0.00000000 0.00000286 0.00000274 0.00000274 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 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 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 2.64366 2.65847 1.92308 2.56204 2.65101 2.57181 2.57949 2.62514 1.91741 1.92217 2.72263 2.66292 2.77418 2.68861 2.68836 2.65718 2.06910 2.66099 2.06809 2.66567 2.07401 2.72645 2.06906 2.67609 2.07024 2.67281 2.07045 2.07023 1.87571 2.20651 2.20097 1.84156 2.02245 2.12913 2.05517 2.09886 1.83368 2.35103 2.09848 1.95135 2.15758 2.17425 2.20166 1.92249 2.15903 2.06789 2.13911 2.07619 2.03107 2.14423 2.10789 2.10104 2.05860 2.12355 2.10253 2.11111 2.06955 2.09668 2.09911 2.08739 2.02406 2.15867 2.10046 2.10103 2.08856 2.09360 2.09828 2.09023 2.09468 2.08731 2.09943 2.09644 -0.00091 3.14041 -3.14066 0.00066 0.00072 -3.14112 3.14049 -0.00136 -0.00019 -3.14153 -3.14122 -0.00040 3.14079 0.00007 3.14082 -0.00048 3.13581 -0.00606 0.00237 -3.13950 0.00083 -3.14152 -3.14054 0.00030 -3.14153 0.00022 -0.00024 3.14151 -3.13306 0.00918 0.00825 -3.13269 -3.14143 -0.00002 -0.00046 3.14095 3.14140 0.00123 0.00047 -3.13971 -0.00014 3.14122 3.14129 -0.00053 0.00018 -3.14119 -3.14122 0.00059 -0.00018 -3.14133 3.14002 -0.00112 0.00054 -3.14075 -3.14083 0.00106 0.00011 3.14147 3.14148 -0.00034 -0.00011 -3.14147 3.14103 -0.00033 -0.00009 -0.00002 -0.00001 -0.00006 0.00004 -0.00008 0.00006 0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00012 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 0.00000 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 -0.00020 0.00001 0.00000 0.00000 0.00016 -0.00026 0.00010 -0.00016 -0.00005 -0.00004 0.00004 -0.00007 -0.00009 0.00010 0.00001 -0.00002 0.00001 -0.00008 0.00000 -0.00005 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00015 -0.00021 -0.00003 0.00009 0.00012 -0.00002 -0.00004 0.00007 0.00011 -0.00019 0.00001 0.00002 -0.00003 -0.00004 -0.00008 0.00012 -0.00006 0.00008 -0.00002 0.00012 0.00000 -0.00013 -0.00001 -0.00019 0.00019 0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00008 -0.00004 -0.00017 0.00020 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 0.00002 0.00000 -0.00002 -0.00014 0.00060 -0.00056 0.00017 0.00007 0.00011 0.00050 0.00053 0.00002 -0.00002 -0.00009 -0.00011 0.00011 0.00014 0.00036 0.00024 0.00245 0.00256 -0.00114 -0.00103 0.00015 0.00014 -0.00045 -0.00047 -0.00043 -0.00045 0.00039 0.00036 0.00002 -0.00016 0.00007 -0.00011 -0.00028 -0.00021 -0.00010 -0.00004 0.00034 0.00062 0.00016 0.00044 -0.00004 0.00004 -0.00001 0.00007 -0.00005 -0.00009 -0.00011 -0.00016 -0.00006 -0.00006 -0.00034 -0.00034 -0.00030 -0.00042 -0.00038 -0.00050 0.00014 0.00019 0.00019 0.00023 -0.00008 -0.00013 -0.00008 -0.00013 -0.00007 -0.00001 -0.00001 -0.00008 0.00004 -0.00003 0.00008 0.00011 0.00003 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00008 0.00007 -0.00001 -0.00001 -0.00001 0.00005 0.00001 -0.00020 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00007 0.00001 0.00003 -0.00001 -0.00008 0.00005 0.00004 -0.00003 0.00004 -0.00001 -0.00004 0.00000 0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00003 0.00003 -0.00006 0.00001 0.00012 -0.00014 0.00001 -0.00016 0.00015 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00070 0.00050 0.00023 0.00003 -0.00021 -0.00018 0.00026 0.00029 -0.00039 -0.00043 -0.00013 0.00084 0.00082 -0.00028 0.00033 0.00023 0.00094 0.00104 -0.00007 0.00003 -0.00097 -0.00002 -0.00080 0.00015 0.00028 0.00007 0.00005 -0.00015 -0.00238 -0.00246 -0.00234 -0.00242 0.00017 0.00017 0.00024 0.00025 -0.00014 -0.00058 -0.00021 -0.00066 -0.00010 0.00002 0.00010 0.00023 -0.00010 -0.00009 -0.00010 -0.00010 0.00005 -0.00007 0.00048 0.00036 -0.00004 -0.00014 -0.00017 -0.00027 -0.00007 -0.00001 -0.00008 -0.00002 0.00010 0.00004 0.00021 0.00015 -0.00028 -0.00001 -0.00001 -0.00007 0.00020 -0.00029 0.00018 -0.00004 -0.00002 -0.00004 0.00006 -0.00006 -0.00006 0.00012 -0.00008 0.00006 0.00000 -0.00009 -0.00001 0.00001 0.00000 -0.00022 -0.00001 0.00002 -0.00001 -0.00004 -0.00002 -0.00001 0.00010 0.00009 -0.00019 0.00000 0.00008 0.00002 0.00001 -0.00001 0.00004 0.00015 -0.00020 -0.00003 0.00002 0.00001 0.00000 -0.00011 0.00012 -0.00003 0.00007 -0.00004 0.00011 0.00004 -0.00015 0.00003 -0.00016 0.00013 0.00002 0.00007 -0.00009 0.00003 -0.00011 0.00007 -0.00005 -0.00014 0.00019 -0.00001 0.00009 -0.00008 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00056 0.00109 -0.00033 0.00020 -0.00014 -0.00006 0.00076 0.00083 -0.00037 -0.00044 -0.00023 0.00073 0.00094 -0.00014 0.00068 0.00047 0.00339 0.00360 -0.00121 -0.00100 -0.00081 0.00012 -0.00125 -0.00032 -0.00015 -0.00038 0.00044 0.00021 -0.00236 -0.00262 -0.00228 -0.00253 -0.00011 -0.00004 0.00014 0.00021 0.00020 0.00004 -0.00006 -0.00021 -0.00014 0.00007 0.00009 0.00030 -0.00014 -0.00018 -0.00022 -0.00026 -0.00002 -0.00013 0.00013 0.00002 -0.00034 -0.00056 -0.00054 -0.00077 0.00006 0.00018 0.00010 0.00022 0.00002 -0.00010 0.00013 0.00002 2.64338 2.65846 1.92306 2.56197 2.65121 2.57152 2.57967 2.62510 1.91739 1.92213 2.72270 2.66285 2.77412 2.68872 2.68828 2.65724 2.06911 2.66090 2.06808 2.66568 2.07402 2.72623 2.06905 2.67611 2.07023 2.67277 2.07043 2.07021 1.87580 2.20660 2.20078 1.84156 2.02252 2.12915 2.05518 2.09885 1.83372 2.35118 2.09828 1.95132 2.15760 2.17427 2.20166 1.92237 2.15915 2.06786 2.13919 2.07614 2.03118 2.14427 2.10774 2.10107 2.05844 2.12368 2.10255 2.11118 2.06945 2.09672 2.09901 2.08746 2.02402 2.15853 2.10064 2.10101 2.08865 2.09352 2.09829 2.09027 2.09463 2.08731 2.09942 2.09645 -0.00035 3.14151 -3.14099 0.00086 0.00059 -3.14118 3.14124 -0.00053 -0.00056 3.14121 -3.14144 0.00033 -3.14146 -0.00007 3.14151 -0.00002 3.13920 -0.00246 0.00116 -3.14050 0.00001 -3.14140 3.14139 -0.00002 3.14151 -0.00016 0.00020 -3.14146 -3.13542 0.00657 0.00597 -3.13522 -3.14154 -0.00006 -0.00032 3.14115 -3.14158 0.00127 0.00041 -3.13992 -0.00029 3.14129 3.14138 -0.00023 0.00004 -3.14138 -3.14144 0.00033 -0.00020 -3.14146 3.14016 -0.00110 0.00021 -3.14132 -3.14137 0.00029 0.00018 -3.14154 3.14159 -0.00012 -0.00009 -3.14157 3.14117 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000021 0.005781 0.001338 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.956308e-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 1 1 1 2 2 3 3 4 4 4 5 5 6 8 8 9 9 10 10 11 11 12 12 14 14 15 15 16 5 6 17 6 7 7 13 13 25 26 7 9 8 10 11 12 18 14 19 15 20 13 21 16 22 16 23 24 1.399 1.4068 1.0176 1.3558 1.4029 1.3609 1.365 1.3892 1.0146 1.0172 1.4408 1.4092 1.468 1.4227 1.4226 1.4061 1.0949 1.4081 1.0944 1.4106 1.0975 1.4428 1.0949 1.4161 1.0955 1.4144 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 6 6 7 13 13 25 1 1 7 1 1 2 2 2 3 6 6 10 5 5 12 8 8 14 8 8 15 9 9 13 3 3 4 10 10 16 11 11 16 14 14 15 1 1 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 6 17 17 7 13 25 26 26 7 9 9 2 8 8 3 5 5 10 11 11 12 18 18 14 19 19 15 20 20 13 21 21 4 12 12 16 22 22 16 23 23 15 24 24 107.47 126.4235 126.1064 105.5135 115.8777 121.9902 117.7524 120.2558 105.0621 134.7041 120.2338 111.804 123.6204 124.5756 126.1461 110.1503 123.7036 118.4812 122.5622 118.9567 116.3715 122.8555 120.773 120.3807 117.949 121.6703 120.466 120.9577 118.5763 120.131 120.2703 119.5987 115.9703 123.6824 120.3473 120.38 119.6656 119.9544 120.2226 119.7613 120.0161 119.5941 120.2885 120.1174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 17 17 5 5 17 17 7 7 6 6 13 13 7 7 25 25 26 26 1 1 9 9 1 1 7 7 1 1 2 2 6 6 11 11 6 6 10 10 5 5 18 18 8 8 19 19 8 8 20 20 9 9 21 21 10 10 22 22 11 11 23 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 5 5 5 5 6 6 6 6 6 6 7 7 7 7 13 13 13 13 13 13 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 7 9 7 9 2 8 2 8 1 8 3 5 2 5 4 12 3 12 3 12 2 3 2 3 12 18 12 18 10 11 10 11 14 19 14 19 15 20 15 20 13 21 13 21 16 22 16 22 16 23 16 23 3 4 3 4 15 24 15 24 14 24 14 -0.0521 179.9324 -179.9468 0.0377 0.0414 -179.9728 179.9366 -0.0777 -0.011 180.0034 -179.9785 -0.0231 -180.0462 0.004 179.9558 -0.0278 179.6687 -0.3472 0.1358 -179.88 0.0475 -179.9957 180.0602 0.017 180.0035 0.0128 -0.0138 -180.0045 -179.5114 0.5261 0.4726 -179.49 -179.9905 -0.001 -0.0266 179.9629 -180.0109 0.0703 0.0268 -179.892 -0.0083 179.9788 179.9826 -0.0303 0.0103 -179.9772 -179.9788 0.0337 -0.0105 -179.9848 179.9102 -0.0641 0.031 -179.9519 -179.9562 0.0609 0.0063 -180.0068 179.9937 -0.0194 -0.0062 -179.993 179.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.227348 0.000000 3.488542 2.427584 0.000000 5.417631 4.795792 2.376139 0.000000 1.368422 2.279148 2.415434 4.091379 0.000000 1.369026 1.315438 3.445546 5.707335 2.208587 0.000000 2.180100 1.372175 1.356332 3.582514 1.390268 2.128259 0.000000 2.458542 2.458253 4.812041 7.121415 3.588114 1.443038 3.540119 0.000000 2.535822 3.594953 2.868494 3.671686 1.390441 3.585593 2.431802 4.924818 0.000000 3.665950 2.974264 5.368125 7.730643 4.626720 2.457140 4.261251 1.394768 5.997606 0.000000 2.929765 3.647792 5.856274 8.067973 4.239408 2.457926 4.532067 1.394715 5.427100 2.416106 0.000000 3.696176 4.088632 2.445510 2.387529 2.354069 4.478279 2.728153 5.903022 1.392413 6.829337 6.576114 0.000000 3.998850 3.587281 1.353864 1.420950 2.671065 4.363966 2.274772 5.797611 2.400814 6.511006 6.693809 1.390909 0.000000 4.834886 4.349187 6.754546 9.121294 5.919576 3.735440 5.638772 2.415721 7.272897 1.394852 2.789866 8.175683 7.897885 0.000000 4.303494 4.834759 7.148592 9.408862 5.622009 3.735884 5.846068 2.415576 6.810053 2.789666 1.394854 7.965349 8.049216 2.415945 0.000000 5.090899 5.116646 7.534403 9.878295 6.335802 4.232443 6.309153 2.789406 7.622259 2.415918 2.416161 8.674462 8.577628 1.394765 1.394984 0.000000 1.011588 3.196803 4.433328 6.205504 2.122726 2.135219 3.163762 2.769839 2.921494 4.063807 2.782784 4.246707 4.788095 5.042989 4.081765 5.050317 0.000000 2.915294 4.451405 3.951510 4.556419 2.172435 4.177474 3.422159 5.372710 1.083042 6.546645 5.640004 2.171025 3.398163 7.733158 6.982307 7.921489 2.926750 0.000000 3.979350 2.743088 4.956157 7.285570 4.674836 2.697977 4.039188 2.168008 6.033079 1.087462 3.409572 6.678753 6.176900 2.142289 3.876952 3.393121 4.564531 6.712833 0.000000 2.690082 3.946768 5.873127 7.924471 3.978362 2.710874 4.547745 2.174664 4.988689 3.413492 1.087022 6.221283 6.529338 3.876402 2.134555 3.388127 2.287140 5.045092 4.327863 0.000000 4.640324 5.174977 3.415728 2.607818 3.349868 5.523117 3.813994 6.932435 2.145785 7.890648 7.531228 1.086435 2.165413 9.226939 8.921497 9.685195 5.063457 2.501012 7.750528 7.095905 0.000000 5.774562 5.031026 7.365279 9.719112 6.774790 4.609211 6.355329 3.400110 8.138329 2.154263 3.875997 8.957706 8.569125 1.086131 3.400136 2.153888 6.043797 8.655050 2.461941 4.962491 10.020570 0.000000 4.971604 5.765609 7.999495 10.195170 6.308523 4.610176 6.680356 3.400180 7.392645 3.875895 2.154502 8.614656 8.816273 3.400068 1.086233 2.153970 4.575951 7.434672 4.963165 2.450770 9.516593 4.296831 0.000000 6.153434 6.182988 8.605977 10.956150 7.414112 5.318538 7.391441 3.875501 8.688313 3.400161 3.400365 9.756351 9.661516 2.154048 2.154238 1.086094 6.054726 8.952857 4.286659 4.279788 10.762157 2.480661 2.480612 0.000000 5.998780 5.615808 3.243192 1.012633 4.641662 6.434708 4.344476 7.865408 3.966916 8.511598 8.772044 2.594366 2.100036 9.905797 10.130423 10.640244 6.699364 4.694934 8.077442 8.574272 2.415955 10.515841 10.890166 11.722538 0.000000 5.903381 4.898808 2.525638 1.012623 4.655757 5.971140 3.867641 7.325428 4.474420 7.779613 8.372343 3.292287 2.083555 9.155656 9.664315 10.013239 6.773544 5.430630 7.226147 8.337865 3.614843 9.663658 10.507685 11.073325 1.738141 0.000000 2.1107595 0.2485881 0.2253851 -9.96525 -9.94265 -9.93816 -9.92322 -9.92147 -9.91323 -9.91016 -9.90816 -9.90663 -9.90614 -9.90471 -0.96727 -0.87791 -0.82382 -0.80330 -0.79308 -0.73786 -0.71549 -0.68752 -0.66559 -0.60052 -0.58593 -0.57429 -0.55369 -0.54095 -0.50840 -0.48268 -0.47482 -0.46618 -0.43436 -0.42416 -0.41576 -0.41144 -0.40221 -0.38368 -0.37937 -0.37139 -0.36326 -0.35207 -0.33411 -0.31502 -0.30979 -0.28797 -0.26480 -0.23953 -0.23632 -0.22451 -0.21058 -0.19836 -0.17440 -0.07333 -0.04206 -0.03470 -0.00108 0.03056 0.04743 0.07515 0.09424 0.10254 0.10644 0.12105 0.13021 0.13219 0.13869 0.14201 0.15473 0.16159 0.17045 0.17621 0.19618 0.20606 0.21406 0.21724 0.23163 0.24290 0.25355 0.25984 0.26538 0.27020 0.27212 0.28136 0.29789 0.30122 0.32383 0.32691 0.33140 0.33588 0.34276 0.34933 0.35732 0.35875 0.36591 0.38100 0.38843 0.39217 0.39430 0.39985 0.40790 0.41227 0.41905 0.42319 0.42814 0.42919 0.44035 0.44761 0.46253 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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 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 -14.05338 -13.99382 -13.98041 -13.97700 -9.96616 -9.96525 -9.94265 -9.93816 -9.92322 -9.92147 -9.91323 -9.91016 -9.90816 -9.90663 -9.90614 -9.90471 -0.96727 -0.87791 -0.82382 -0.80330 -0.79308 -0.73786 -0.71549 -0.68752 -0.66559 -0.60052 -0.58593 -0.57429 -0.55369 -0.54095 -0.50840 -0.48268 -0.47482 -0.46618 -0.43436 -0.42416 -0.41576 -0.41144 -0.40221 -0.38368 -0.37937 -0.37139 -0.36326 -0.35207 -0.33411 -0.31502 -0.30979 -0.28797 -0.26480 -0.23953 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0.00027 0.00689 -0.00440 0.00025 -0.02002 -0.00463 0.05210 0.00971 -0.00105 -0.00257 0.00225 -0.00256 -0.01587 -0.08521 -0.61425 0.26228 0.37000 -0.07547 0.62020 -0.34211 1.06317 0.63625 0.98159 0.43833 -0.50911 0.30480 -0.38802 -0.47727 0.22190 0.09566 -0.48169 0.13799 0.10155 0.12292 -0.35455 0.52449 -0.11153 0.27281 -0.36047 -0.04036 -0.17927 -0.27866 0.29683 0.12228 -0.08048 0.06307 -0.09674 0.10238 0.23273 0.18363 -0.06779 0.07472 -0.02906 -0.26547 0.21125 -0.12143 -0.21439 -0.13670 0.19042 0.05861 -0.09507 -0.57531 -0.26850 -0.04475 -0.07216 -0.06269 -0.02816 0.11238 -0.21769 0.12572 0.00443 0.04364 0.23492 -0.16306 0.19749 -0.14340 -0.03895 0.05275 -0.12464 -0.08042 0.04870 -0.23941 -0.12543 -0.13207 -0.51996 0.28072 -1.48308 -1.19686 -0.31343 0.22834 -0.05563 0.07786 -0.47512 0.12662 -1.04204 -1.33233 -0.78814 -0.09909 0.09540 0.07552 0.54026 0.07588 0.41373 0.08972 -0.05113 0.08192 0.11754 0.23599 0.20259 -0.11065 0.01219 0.07740 -0.50614 0.14628 0.05367 -0.41087 0.04490 -0.03013 -0.00403 0.03765 -0.03260 0.00209 -0.02919 0.00704 -0.03699 0.00169 0.00380 0.02269 -0.00096 -0.01436 -0.00782 0.01217 -0.01166 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 N 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 H 1S 2S 18 H 1S 2S 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 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 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 N 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 H 1S|2S|18 H 1S|2S|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 1.15908 0.83107 0.83038 0.71412 0.99288 1.01352 1.15117 0.12665 0.16646 0.44387 1.15970 0.83028 0.88495 0.74302 0.92868 1.12334 0.90287 -0.10780 0.24588 0.27433 1.15967 0.83040 0.88349 0.73070 0.91666 1.13652 0.89916 -0.17398 0.28917 0.28253 1.15912 0.83128 0.81959 0.76789 0.95748 1.00305 1.17269 0.19060 0.24141 0.50409 1.17415 0.81402 0.75776 0.25663 0.85391 0.94230 0.87295 -0.12763 -0.02116 0.19841 1.17428 0.81390 0.77666 0.28777 0.94881 0.82638 0.83171 -0.09234 0.17150 0.21157 1.17422 0.81396 0.77028 0.34714 0.89046 0.90162 0.84151 -0.05661 0.31687 0.22115 1.17426 0.81382 0.75746 0.41448 0.91328 0.92908 0.81024 -0.08754 -0.22246 0.14658 1.17432 0.81411 0.74886 0.52869 0.91827 0.94443 0.77991 0.02650 0.16698 0.23552 1.17435 0.81397 0.75467 0.55123 0.93658 0.92354 0.77087 0.07196 0.16935 0.21522 1.17432 0.81399 0.75017 0.53475 0.93396 0.91465 0.79282 0.08863 0.16784 0.23083 1.17426 0.81414 0.74979 0.49232 0.93613 0.90986 0.81756 0.14768 0.02294 0.24875 1.17439 0.81412 0.77302 0.27982 0.84680 0.91219 0.80096 -0.08699 0.17670 0.20294 1.17438 0.81410 0.75601 0.51252 0.93133 0.92120 0.77296 0.00400 0.12314 0.22465 1.17437 0.81411 0.75529 0.51023 0.92820 0.92049 0.77768 0.02513 0.11441 0.22560 1.17439 0.81413 0.75733 0.50892 0.94831 0.90269 0.77209 0.15550 -0.00046 0.20522 0.49408 0.19235 0.51957 0.23933 0.51473 0.20926 0.52210 0.25218 0.51709 0.24804 0.51999 0.24345 0.52055 0.24673 0.52014 0.24331 0.50037 0.20636 0.49430 0.19217 -0.0078 -4.6907 -1.8399 5.0387 -64.5536 -84.1469 -97.1551 -1.8977 -5.2106 -2.3382 17.3982 -2.1950 -15.2032 -1.8977 -5.2106 -2.3382 63.0788 -18.7232 1.2334 -3.5686 16.2988 -26.7696 -1.5902 1.1298 -5.7790 11.3661 -4210.4984 -628.5369 -150.6259 83.7023 -163.8155 -5.8999 1.9618 3.5481 2.9205 -875.1551 -1018.5838 -144.7810 -34.0416 2.5268 0.6881 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 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287812 0.000000 3.566050 2.464231 0.000000 5.491830 4.795981 2.335326 0.000000 1.398964 2.331588 2.470629 4.145456 0.000000 1.406801 1.355773 3.518740 5.759507 2.262266 0.000000 2.253981 1.402854 1.360942 3.564918 1.440756 2.196254 0.000000 2.534008 2.500446 4.895931 7.183858 3.674956 1.468033 3.623624 0.000000 2.591582 3.655024 2.906741 3.735929 1.409154 3.660918 2.471047 5.040168 0.000000 3.797932 2.918997 5.362642 7.697702 4.728484 2.484222 4.282994 1.422749 6.135394 0.000000 3.012780 3.791984 6.049996 8.252536 4.376275 2.535158 4.710562 1.422617 5.593635 2.451104 0.000000 3.766734 4.148581 2.475733 2.456954 2.392312 4.562319 2.759243 6.018206 1.406119 6.931111 6.766690 0.000000 4.109487 3.650444 1.365007 1.389163 2.756331 4.469138 2.310194 5.920793 2.468908 6.567396 6.921495 1.442774 0.000000 4.986733 4.327050 6.768236 9.102671 6.045474 3.783220 5.685222 2.456318 7.440464 1.408137 2.823821 8.303364 7.974572 0.000000 4.422383 4.959517 7.326427 9.578146 5.777608 3.819778 6.016027 2.459397 7.004170 2.826806 1.410613 8.169661 8.270747 2.446270 0.000000 5.245497 5.180218 7.640598 9.962346 6.493053 4.311304 6.429740 2.843869 7.822449 2.450557 2.449263 8.856376 8.738561 1.416127 1.414388 0.000000 1.017649 3.260498 4.521572 6.306030 2.164093 2.168405 3.246159 2.847594 3.000023 4.245107 2.816985 4.336984 4.917158 5.249834 4.185738 5.233485 0.000000 2.988198 4.535746 4.001557 4.632169 2.204246 4.276178 3.482928 5.522199 1.094923 6.750058 5.819674 2.179783 3.468291 7.973840 7.207686 8.179440 3.029368 0.000000 4.061821 2.536542 4.809717 7.112295 4.700712 2.655527 3.935520 2.163660 6.094526 1.094388 3.431972 6.684751 6.106165 2.190600 3.920889 3.452522 4.718335 6.853489 0.000000 2.717900 4.146485 6.136003 8.192062 4.112327 2.793042 4.775533 2.198801 5.147354 3.455413 1.097521 6.436164 6.817388 3.921107 2.162281 3.433347 2.171445 5.182579 4.348528 0.000000 4.723967 5.243468 3.445293 2.696747 3.398927 5.619541 3.852606 7.063350 2.174419 8.013999 7.736723 1.094899 2.200202 9.378741 9.146167 9.890906 5.171441 2.518245 7.779645 7.321628 0.000000 5.939397 4.968625 7.324608 9.635513 6.897383 4.653545 6.366103 3.446413 8.305024 2.170264 3.919342 9.066338 8.599165 1.095523 3.439855 2.180562 6.281756 8.909862 2.525022 5.016620 10.155277 0.000000 5.082114 5.925708 8.222679 10.421201 6.475301 4.705366 6.884085 3.449712 7.599558 3.922441 2.173616 8.846490 9.081470 3.440654 1.095636 2.179753 4.648263 7.661205 5.016484 2.479483 9.769627 4.347458 0.000000 6.321058 6.251413 8.714972 11.041635 7.583739 5.406762 7.518333 3.939386 8.904564 3.443190 3.441616 9.950544 9.828080 2.184142 2.180741 1.095517 6.255434 9.232665 4.361871 4.333598 10.982350 2.515665 2.512174 0.000000 6.154777 5.707659 3.275882 1.014649 4.765929 6.579158 4.409719 8.028517 4.079424 8.623954 9.023176 2.683346 2.110150 10.031793 10.378958 10.838567 6.883145 4.809585 8.081287 8.872559 2.493106 10.599573 11.176480 11.925389 0.000000 5.960851 4.873465 2.482188 1.017167 4.701186 5.998844 3.835273 7.352606 4.534561 7.682150 8.531711 3.364411 2.068899 9.065257 9.796713 10.039929 6.854088 5.503267 6.975178 8.596494 3.706992 9.491065 10.703877 11.096094 1.761868 0.000000 1.9970455 0.2424609 0.2162116 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6015 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.160320592173 -681.207103292631 -0.046782700458 -681.337137748520 -0.130034455889 -681.344657790361 -0.007520041841 -681.388358958620 -0.043701168259 -681.390273294178 -0.001914335558 -681.390652815541 -0.000379521363 -681.390685678898 -0.000032863357 -681.390688011725 -0.000002332827 -681.390563230092 0.000124781633 -681.390563401740 -0.000000171647 -681.390563451133 -0.000000049394 -681.390563566120 -0.000000114987 -681.390563570991 -0.000000004871 -681.390563571735 -0.000000000744 -681.390563571760 -0.000000000025 -681.390563571777 -0.000000000018 -681.390563572 17 6.792093360724e+02 -3.533661866596e+03 1.199279299156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774017. IVT= 119042 IEndB= 119042 NGot= 2818572288 MDV= 2685763052 LenX= 2685763052 LenY= 2685730211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06139200e-03 -1.84546975e+00 -7.23875404e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.008037196 -0.033217725 -0.003909946 0.000592124 0.036842873 0.004662835 0.005768072 0.005729517 0.001669637 -0.017324245 -0.002797386 0.000083189 0.005230404 -0.026390017 -0.004138942 -0.026242629 -0.003983254 -0.001945499 0.025750952 0.033706139 0.008268537 0.008621597 0.000093433 -0.000188213 0.002948760 -0.007119010 -0.002477766 -0.003980380 0.017090294 -0.004383074 -0.007243666 -0.013974870 0.002543859 -0.002393497 -0.035147330 -0.007374889 0.032311169 0.040709183 0.004994242 -0.002435666 0.008418032 -0.002694363 -0.004772199 -0.009420443 0.002731568 -0.014407682 -0.000225142 0.000346647 -0.004482196 -0.003841982 -0.001927545 0.000996876 -0.007864728 -0.001383432 0.006907669 0.001286644 0.000173030 0.005272169 -0.004031465 0.002937079 0.005425828 -0.000414850 0.000994756 -0.002667095 0.005313652 -0.001955190 -0.003273206 -0.005086449 0.002111572 -0.006664089 0.000051908 0.000175246 0.004614322 -0.001608063 0.000457384 -0.000516196 0.005881040 0.000229276 0.040709183 0.012315210 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -681.408365108996 -681.408412534571 -0.000047425575 -681.408412469084 0.000000065487 -681.408412741677 -0.000000272594 -681.408412860516 -0.000000118839 -681.408412865482 -0.000000004966 -681.408412865760 -0.000000000278 -681.408412865809 -0.000000000049 -681.408412865792 0.000000000017 -681.408412866 9 6.780927591328e+02 -3.500469951377e+03 1.183448726198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135774017. IVT= 119042 IEndB= 119042 NGot= 2818572288 MDV= 2685763052 LenX= 2685763052 LenY= 2685730211 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -14.056253 -14.003705 -13.982544 -13.981001 -9.974711 -9.972545 -9.949664 -9.944562 -9.928218 -9.927204 -9.918368 -9.913960 -9.912005 -9.911847 -9.909433 -9.905451 -0.939433 -0.874761 -0.815671 -0.797468 -0.782005 -0.729195 -0.705104 -0.680416 -0.657032 -0.592981 -0.581221 -0.566925 -0.549423 -0.534571 -0.501762 -0.481387 -0.473305 -0.466900 -0.434410 -0.412532 -0.407031 -0.403953 -0.396839 -0.380140 -0.374885 -0.370039 -0.363012 -0.351269 -0.328451 -0.315396 -0.305598 -0.283141 -0.267008 -0.238559 -0.232092 -0.224653 -0.204793 -0.197354 -0.171847 -0.079455 -0.042191 -0.034675 -0.005405 0.026992 0.035888 0.067522 0.094722 0.102110 0.109551 0.113927 0.122280 0.124613 0.129092 0.134595 0.154662 0.158790 0.166689 0.177547 0.182068 0.197671 0.209575 0.219129 0.222298 0.242592 0.254991 0.257643 0.258285 0.261045 0.273706 0.277521 0.285069 0.304234 0.307378 0.318002 0.326917 0.337011 0.342862 0.345795 0.347665 0.358599 0.364586 0.380083 0.381169 0.381617 0.384984 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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 -14.05625 -14.00371 -13.98254 -13.98100 -9.97471 -9.97254 -9.94966 -9.94456 -9.92822 -9.92720 -9.91837 -9.91396 -9.91201 -9.91185 -9.90943 -9.90545 -0.93943 -0.87476 -0.81567 -0.79747 -0.78200 -0.72919 -0.70510 -0.68042 -0.65703 -0.59298 -0.58122 -0.56692 -0.54942 -0.53457 -0.50176 -0.48139 -0.47331 -0.46690 -0.43441 -0.41253 -0.40703 -0.40395 -0.39684 -0.38014 -0.37489 -0.37004 -0.36301 -0.35127 -0.32845 -0.31540 -0.30560 -0.28314 -0.26701 -0.23856 -0.23209 -0.22465 -0.20479 -0.19735 -0.17185 -0.07945 -0.04219 -0.03467 -0.00540 0.02699 0.03589 0.06752 0.09472 0.10211 0.10955 0.11393 0.12228 0.12461 0.12909 0.13460 0.15466 0.15879 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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 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 N 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 H 1S|2S|18 H 1S|2S|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 1.15913 0.83109 0.82570 0.74186 0.97383 0.99495 1.15335 0.14271 0.16901 0.46481 1.15980 0.83021 0.88695 0.78070 0.91277 1.10761 0.88906 -0.07457 0.25490 0.29545 1.15967 0.83043 0.88062 0.73535 0.90886 1.14250 0.89906 -0.15773 0.29899 0.29306 1.15905 0.83136 0.81502 0.74946 0.95760 0.98069 1.21693 0.16258 0.21258 0.55857 1.17424 0.81410 0.75427 0.30492 0.83725 0.92266 0.85941 -0.14064 -0.03482 0.21818 1.17440 0.81397 0.77398 0.32587 0.92796 0.80438 0.82027 -0.09858 0.17145 0.21583 1.17431 0.81403 0.76803 0.38592 0.87843 0.88400 0.82424 -0.05127 0.30849 0.22164 1.17433 0.81387 0.75368 0.46607 0.89350 0.93191 0.78836 -0.08505 -0.30367 0.21385 1.17436 0.81414 0.74887 0.53819 0.90561 0.94265 0.77290 0.01679 0.15279 0.24275 1.17439 0.81399 0.75476 0.56905 0.93459 0.93579 0.73816 0.05629 0.16888 0.21859 1.17437 0.81403 0.74944 0.54472 0.92259 0.91981 0.77320 0.07369 0.12812 0.26010 1.17431 0.81421 0.74732 0.50936 0.92626 0.88924 0.81538 0.13463 0.02188 0.27202 1.17443 0.81417 0.77373 0.28036 0.84701 0.90302 0.78935 -0.06071 0.16797 0.19278 1.17441 0.81412 0.75446 0.53328 0.92177 0.93464 0.74931 -0.00682 0.10593 0.24685 1.17441 0.81413 0.75455 0.52679 0.91882 0.93113 0.75573 0.03294 0.08918 0.24350 1.17443 0.81416 0.75686 0.52598 0.93982 0.90883 0.75011 0.14866 -0.02271 0.24357 0.49201 0.20054 0.51424 0.25082 0.50961 0.20498 0.51933 0.28759 0.51394 0.26886 0.51565 0.25405 0.51613 0.25777 0.51558 0.25341 0.49579 0.19842 0.48800 0.18635 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.456449 -0.042889 0.009210 -0.643826 0.290416 0.070477 -0.207834 0.353154 -0.309059 -0.364481 -0.360072 -0.304642 0.117907 -0.227955 -0.241181 -0.239703 0.307446 0.234939 0.285416 0.193084 0.217193 0.230301 0.226094 0.231007 0.305796 0.325653 0.00000 3.82399240e-01 -1.77040230e+00 9.26437057e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9720 -4.4999 0.2355 4.6097 -58.5952 -82.3807 -99.6120 -1.1416 -0.4160 -0.7472 21.6008 -2.1847 -19.4160 -1.1416 -0.4160 -0.7472 105.9817 -16.2941 13.1894 -4.4873 19.9592 0.9096 1.3792 2.9193 4.9919 0.5143 -4077.0200 -673.8697 -111.7476 103.1017 2.8939 -2.4758 10.8913 38.6390 20.7644 -892.5355 -1073.4277 -163.7444 -12.0493 9.3796 -1.0553 0 -681.4084129 8.477E-9 4.908E-5 16.0596479,-1.624292,-14.4353559,-0.8487519,-0.3092969,-0.5555024 C01 [X(C12H10N4)] 0.3823992 -1.7704023 0.0926437 @ 0.000093458 0.000064868 0.000122633 -0.000073500 -0.000063374 -0.000055797 -0.000123187 -0.000011089 -0.000015757 0.000021933 0.000050181 0.000046345 -0.000107241 -0.000058751 -0.000014968 0.000009642 0.000029072 -0.000038392 0.000147780 0.000037000 0.000039828 0.000005047 -0.000054599 0.000034364 -0.000042639 -0.000002122 -0.000017306 -0.000040375 0.000020274 0.000010669 0.000055389 0.000051327 -0.000017227 0.000037589 0.000155514 0.000016787 0.000044061 -0.000181259 -0.000002050 0.000034536 0.000020491 -0.000005633 -0.000020396 0.000000936 0.000003084 -0.000004515 -0.000018584 0.000000976 -0.000004045 0.000007288 -0.000060676 0.000004760 0.000003493 0.000005036 -0.000001062 -0.000005219 -0.000006026 -0.000020291 -0.000005725 -0.000004146 -0.000016671 -0.000020599 -0.000016416 -0.000005091 -0.000005939 0.000006993 -0.000000190 0.000010986 -0.000004793 0.000005079 0.000004712 -0.000003705 -0.000005694 -0.000010813 -0.000024966 0.000005623 -0.000018069 0.000001144 200.15519999999992 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000153610 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7895.inp" -scrdir="/scratch/" chk=000153610-Freq.chk nprocshared=12 mem=21GB #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 000153610 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000188 0.000051 0.022047 0.006800 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.074671e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 957.5200475067 180 424 180 55 55 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 26 26 26 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 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.287812 0.000000 3.566050 2.464232 0.000000 5.491830 4.795981 2.335325 0.000000 1.398965 2.331588 2.470629 4.145455 0.000000 1.406802 1.355773 3.518740 5.759507 2.262266 0.000000 2.253982 1.402854 1.360942 3.564917 1.440756 2.196254 0.000000 2.534008 2.500446 4.895931 7.183857 3.674957 1.468033 3.623624 0.000000 2.591582 3.655024 2.906741 3.735929 1.409153 3.660918 2.471048 5.040168 0.000000 3.797932 2.918997 5.362643 7.697702 4.728484 2.484222 4.282994 1.422749 6.135394 0.000000 3.012780 3.791984 6.049997 8.252536 4.376276 2.535158 4.710562 1.422618 5.593634 2.451105 0.000000 3.766734 4.148581 2.475732 2.456953 2.392311 4.562319 2.759243 6.018206 1.406120 6.931111 6.766690 0.000000 4.109488 3.650444 1.365007 1.389163 2.756330 4.469138 2.310195 5.920794 2.468908 6.567396 6.921496 1.442773 0.000000 4.986734 4.327050 6.768237 9.102671 6.045475 3.783220 5.685222 2.456318 7.440464 1.408137 2.823821 8.303364 7.974572 0.000000 4.422383 4.959516 7.326427 9.578146 5.777609 3.819778 6.016027 2.459397 7.004169 2.826806 1.410613 8.169661 8.270747 2.446270 0.000000 5.245497 5.180217 7.640599 9.962345 6.493054 4.311303 6.429740 2.843869 7.822449 2.450556 2.449263 8.856375 8.738561 1.416127 1.414388 0.000000 1.017649 3.260498 4.521573 6.306029 2.164093 2.168405 3.246159 2.847595 3.000023 4.245107 2.816985 4.336983 4.917158 5.249835 4.185739 5.233485 0.000000 2.988198 4.535746 4.001557 4.632169 2.204246 4.276178 3.482929 5.522199 1.094923 6.750058 5.819673 2.179784 3.468291 7.973841 7.207686 8.179440 3.029368 0.000000 4.061820 2.536542 4.809717 7.112294 4.700712 2.655526 3.935519 2.163660 6.094525 1.094388 3.431972 6.684751 6.106165 2.190601 3.920888 3.452522 4.718335 6.853488 0.000000 2.717900 4.146485 6.136003 8.192061 4.112327 2.793042 4.775533 2.198801 5.147353 3.455414 1.097521 6.436164 6.817387 3.921108 2.162282 3.433348 2.171444 5.182578 4.348528 0.000000 4.723967 5.243469 3.445293 2.696747 3.398926 5.619542 3.852606 7.063350 2.174419 8.014000 7.736723 1.094900 2.200203 9.378742 9.146167 9.890906 5.171441 2.518246 7.779645 7.321627 0.000000 5.939396 4.968624 7.324608 9.635512 6.897383 4.653544 6.366103 3.446412 8.305023 2.170263 3.919342 9.066338 8.599165 1.095522 3.439854 2.180562 6.281756 8.909862 2.525023 5.016620 10.155277 0.000000 5.082113 5.925707 8.222680 10.421200 6.475301 4.705366 6.884085 3.449713 7.599557 3.922441 2.173615 8.846490 9.081470 3.440655 1.095637 2.179753 4.648263 7.661204 5.016484 2.479483 9.769627 4.347458 0.000000 6.321058 6.251412 8.714972 11.041635 7.583739 5.406761 7.518333 3.939385 8.904563 3.443189 3.441616 9.950544 9.828080 2.184141 2.180741 1.095516 6.255434 9.232664 4.361871 4.333598 10.982350 2.515665 2.512175 0.000000 6.154778 5.707659 3.275882 1.014649 4.765929 6.579159 4.409719 8.028518 4.079424 8.623955 9.023176 2.683346 2.110150 10.031793 10.378959 10.838568 6.883145 4.809586 8.081287 8.872559 2.493106 10.599574 11.176481 11.925389 0.000000 5.960851 4.873466 2.482188 1.017168 4.701186 5.998844 3.835273 7.352606 4.534561 7.682150 8.531711 3.364411 2.068900 9.065257 9.796713 10.039929 6.854088 5.503268 6.975178 8.596494 3.706993 9.491066 10.703877 11.096094 1.761869 0.000000 C12H10N4 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 0 200.15519999999992 AuxInfo=1/0/N:16,14,15,10,11,9,12,8,5,13,6,7,4,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:26NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s1s2;s2s3s5;s6;s5;s8;s8;s9;s3s4s12;s10;s11;s14s15;s1;s9;s10;s11;s12;s14;s15;s16;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9970455 0.2424609 0.2162116 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= 6786 NPrTT= 35346 LenC2= 6015 LenP2D= 20325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.03D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -681.189747652215 -681.216745605273 -0.026997953058 -681.346134380793 -0.129388775519 -681.349768487027 -0.003634106234 -681.405165844019 -0.055397356992 -681.407737936252 -0.002572092233 -681.408343345868 -0.000605409616 -681.408391989354 -0.000048643486 -681.408396606200 -0.000004616846 -681.408418777763 -0.000022171563 -681.408418683698 0.000000094065 -681.408418977153 -0.000000293455 -681.408419026073 -0.000000048920 -681.408419036277 -0.000000010204 -681.408419037111 -0.000000000834 -681.408419037122 -0.000000000011 -681.408419037139 -0.000000000017 -681.408419037 17 6.780927497907e+02 -3.500469899375e+03 1.183448683040e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135774313. IVT= 119338 IEndB= 119338 NGot= 2818572288 MDV= 2685762756 LenX= 2685762756 LenY= 2685729915 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 1.13D+03 2.46D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 1.46D+02 2.20D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 9.58D-01 1.22D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 5.31D-04 2.26D-03. 64 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 1.23D-07 3.48D-05. 13 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.12D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 1.70D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 391 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.924 -2.647 151.820 0.019 0.064 60.370 639.240 -8.586 348.752 0.080 0.111 89.490 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1025.700S Fri Sep 1 09:28:12 2017 -14.05625 -14.00371 -13.98255 -13.98100 -9.97471 -9.97255 -9.94966 -9.94456 -9.92822 -9.92721 -9.91837 -9.91396 -9.91201 -9.91185 -9.90943 -9.90545 -0.93943 -0.87476 -0.81567 -0.79747 -0.78200 -0.72920 -0.70510 -0.68042 -0.65703 -0.59298 -0.58122 -0.56692 -0.54942 -0.53457 -0.50176 -0.48139 -0.47331 -0.46690 -0.43441 -0.41253 -0.40703 -0.40395 -0.39684 -0.38014 -0.37489 -0.37004 -0.36301 -0.35127 -0.32845 -0.31540 -0.30560 -0.28314 -0.26701 -0.23856 -0.23209 -0.22465 -0.20479 -0.19735 -0.17185 -0.07945 -0.04219 -0.03467 -0.00541 0.02699 0.03589 0.06752 0.09472 0.10211 0.10955 0.11393 0.12228 0.12461 0.12909 0.13460 0.15466 0.15879 0.16669 0.17754 0.18207 0.19767 0.20958 0.21913 0.22229 0.24258 0.25499 0.25765 0.25828 0.26104 0.27372 0.27752 0.28507 0.30424 0.30738 0.31800 0.32692 0.33700 0.34286 0.34579 0.34766 0.35860 0.36458 0.38008 0.38117 0.38162 0.38498 0.38878 0.39690 0.40346 0.41545 0.41719 0.42182 0.42621 0.43136 0.43796 0.44448 0.46410 0.47888 0.49511 0.49676 0.52029 0.53537 0.53829 0.55280 0.57941 0.58171 0.59671 0.60947 0.62028 0.64740 0.65827 0.66232 0.66715 0.68412 0.69077 0.69663 0.71187 0.72226 0.78433 0.81337 0.81861 0.82709 0.86246 0.89652 0.90298 0.93066 0.94545 0.95433 0.96184 0.97633 0.99444 1.02335 1.03534 1.04928 1.07238 1.11470 1.14440 1.16025 1.17051 1.17338 1.21349 1.27265 1.33723 1.36028 1.38710 1.46134 1.48275 1.51294 1.57825 22.27817 22.42407 22.48533 22.51678 22.55009 22.57747 22.60377 22.62495 22.67856 22.69269 22.72743 22.77370 31.47825 31.50068 31.56666 31.60263 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 N N N N C C C C C C C C C C C C H H H H H H H H H H -0.456443 -0.042878 0.009197 -0.643812 0.290378 0.070440 -0.207806 0.353173 -0.309025 -0.364485 -0.360039 -0.304675 0.117908 -0.227948 -0.241187 -0.239717 0.307446 0.234938 0.285406 0.193078 0.217198 0.230298 0.226091 0.231015 0.305795 0.325653 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 N N N N C C C C C C C C C C C C -0.148997 -0.042878 0.009197 -0.012363 0.290378 0.070440 -0.207806 0.353173 -0.074087 -0.079079 -0.166961 -0.087476 0.117908 0.002350 -0.015096 -0.008702 0.00000 -3.62600340e-01 1.77696434e+00 -2.02015391e-04 3.32924388e+02 -2.64728895e+00 1.51819916e+02 1.85618449e-02 6.36838272e-02 6.03697282e+01 -4.4210 -0.0009 -0.0006 -0.0004 7.1349 7.3144 29.6618 57.5212 100.0383 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6485 57.5147 100.0381 146.4752 186.1366 271.6035 287.2778 291.6093 303.1618 368.6164 399.2940 399.6873 425.0138 485.7689 496.6272 504.6684 555.6429 571.7293 605.2015 616.4913 661.7590 675.4734 694.8442 697.6435 769.3119 776.5364 782.3418 796.7856 814.6053 843.9630 917.1522 924.9100 927.6026 942.0274 979.6366 987.3487 1007.1252 1021.4971 1054.2663 1068.8261 1091.9803 1121.5428 1173.0965 1189.9067 1199.1605 1245.6656 1291.6795 1297.1438 1331.5158 1341.4862 1380.8758 1387.6375 1414.6552 1443.2484 1456.6893 1468.7086 1535.6529 1571.5390 1586.4914 1612.1828 1617.0442 1624.7010 3109.4620 3131.1303 3135.6092 3144.0801 3158.3840 3160.1638 3171.4405 3559.5871 3595.5778 3715.8403 3.8862 5.7605 4.9551 5.0174 4.3250 5.4516 4.8191 4.5996 1.2695 5.0404 3.6195 2.8114 3.1801 1.4804 2.1528 6.4777 5.8480 1.2007 5.8934 6.3005 3.3025 6.9418 1.6939 4.6709 7.1403 6.5596 2.1632 1.7832 6.2504 1.2676 6.4562 1.4365 1.3384 2.9094 1.3676 6.1277 1.3397 2.5482 2.1860 2.0163 1.9876 1.3512 1.0575 1.1245 3.0364 1.6189 3.4976 2.4182 2.1187 2.4813 6.8370 9.1443 3.5734 2.4309 2.6560 3.7386 4.8068 4.1647 5.9584 1.5089 5.9381 5.1187 1.0877 1.0866 1.0880 1.0924 1.0983 1.0964 1.0995 1.0447 1.0809 1.1047 0.0020 0.0112 0.0292 0.0634 0.0883 0.2369 0.2343 0.2304 0.0687 0.4035 0.3400 0.2646 0.3385 0.2058 0.3128 0.9720 1.0638 0.2312 1.2718 1.4108 0.8521 1.8661 0.4818 1.3394 2.4898 2.3305 0.7801 0.6670 2.4437 0.5319 3.1997 0.7240 0.6785 1.5212 0.7733 3.5196 0.8006 1.5666 1.4315 1.3571 1.3964 1.0014 0.8574 0.9381 2.5725 1.4801 3.4382 2.3973 2.2132 2.6309 7.6812 10.3741 4.2134 2.9833 3.3206 4.7514 6.6788 6.0601 8.8360 2.3107 9.1483 7.9608 6.1964 6.2764 6.3028 6.3623 6.4548 6.4512 6.5158 7.7990 8.2336 8.9865 3.0750 5.5626 1.5892 10.0217 1.9251 3.2644 5.9222 27.0458 178.1934 0.2064 6.1720 0.5025 1.6032 96.7741 24.4805 6.6771 0.0964 87.4503 1.2332 0.0635 0.0164 3.1160 93.9180 0.6026 0.9773 0.2361 56.6805 54.4867 1.3951 0.0653 0.1786 5.3249 0.9637 0.2497 0.3469 0.2141 0.9929 7.6616 12.0395 5.9353 10.2207 26.2502 0.0107 3.1159 8.2739 22.9493 101.3079 16.2574 23.3590 10.1896 27.6163 25.4239 128.7383 35.6728 3.4347 69.7012 8.0001 147.6497 5.8034 220.8201 20.4448 321.9861 18.4501 0.0039 5.7569 28.5789 24.8083 22.6874 19.8612 114.8477 22.1040 32.8167 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.20 0.00 0.00 0.21 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 -0.27 0.00 0.00 -0.33 0.00 0.00 0.42 0.00 0.00 -0.16 0.00 0.00 -0.35 0.00 0.00 0.37 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 0.21 0.00 0.00 0.15 0.00 0.00 0.25 0.00 0.00 0.08 0.00 0.00 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