Gaussian 09 GINC-KIMIK2029 CBGUSER 000095111 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.03039999999993 0 1 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21849.inp" -scrdir="/scratch/" chk=000095111.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 000095111 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 9 10 4 5 6 7 8 9 15 16 10 17 18 11 12 13 19 20 21 22 23 14 24 25 26 27 14 28 29 1.7813 1.7814 1.4123 1.4484 1.4485 1.3948 1.3949 1.5206 1.0965 1.0966 1.5206 1.0963 1.0968 1.3949 1.4941 1.3949 1.0867 1.0928 1.0944 1.0939 1.0945 1.3949 1.0868 1.0938 1.0941 1.0965 1.3947 1.0861 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|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 3 3 7 3 3 3 9 9 15 3 3 3 10 10 17 4 4 11 4 4 13 1 1 1 5 5 20 2 2 2 6 6 22 7 7 14 7 7 7 25 25 26 8 8 14 11 11 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 12 12 13 19 19 5 20 21 20 21 21 6 22 23 22 23 23 14 24 24 25 26 27 26 27 27 14 28 28 13 29 29 120.3558 120.3572 119.2839 120.7714 119.232 119.9966 111.023 109.5711 112.0066 109.2402 107.9056 106.9738 111.0238 110.8716 110.3275 107.6866 110.5976 106.1961 120.0 121.1232 118.8768 120.0025 121.158 118.8384 111.422 107.5189 107.1329 113.1401 109.8868 107.4798 111.4242 106.6919 107.4565 111.9978 111.0498 107.9864 120.0002 120.8708 119.1289 110.869 112.1768 110.649 109.9026 107.318 105.6926 119.9976 120.0053 119.997 120.0031 120.0077 119.9892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 12 12 4 4 4 11 11 11 4 4 19 19 7 7 24 24 8 8 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 8 7 8 9 15 16 9 15 16 10 17 18 10 17 18 11 12 11 12 13 19 13 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 25 26 27 25 26 27 14 28 14 28 13 29 13 29 11 29 11 29 60.0051 -120.0013 -120.6348 59.3588 119.7818 -119.4673 -0.9211 -59.5851 61.1658 179.712 59.7712 179.4332 -63.206 -120.8619 -1.1999 116.1609 179.9986 -0.04 0.0051 179.9665 -179.9893 0.4047 0.0043 -179.6016 -60.3649 60.9219 -178.9485 178.689 -60.0242 60.1054 62.731 -175.9822 -55.8527 179.6322 -60.9426 59.8764 58.0864 177.5116 -61.6694 -57.5465 61.8787 -177.3023 -0.0104 179.836 -179.9727 -0.1263 -84.187 39.0998 156.8584 95.7749 -140.9384 -23.1798 -0.0083 -179.9056 179.6067 -0.2906 0.0064 179.9444 -179.8427 0.0954 0.003 -179.9351 179.9003 -0.0378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 7503 NPrTT= 36383 LenC2= 6915 LenP2D= 22587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.40D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00361 0.00500 0.00602 0.00890 0.01170 0.01558 0.01834 0.02041 0.02139 0.02157 0.02158 0.02161 0.02166 0.02174 0.02638 0.04216 0.04527 0.04886 0.05521 0.05661 0.05706 0.05748 0.05868 0.07198 0.07348 0.09178 0.09872 0.12690 0.13247 0.14823 0.15399 0.15895 0.15952 0.15998 0.16002 0.16005 0.16014 0.16016 0.16093 0.16272 0.19548 0.21657 0.22016 0.22277 0.22441 0.22764 0.23076 0.23752 0.24220 0.24788 0.25393 0.27547 0.30253 0.30609 0.33189 0.33752 0.33910 0.34023 0.34141 0.34190 0.34280 0.34314 0.34341 0.34382 0.34455 0.34873 0.35152 0.35265 0.35271 0.35531 0.37851 0.38393 0.41132 0.42276 0.44767 0.45249 0.46124 0.46497 0.50015 0.52637 RFO step: Lambda=-7.22903343D-08. 1 2 0.00067755 0.00000026 0.00000078 0.00000075 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.56773 3.57421 2.72220 2.78442 2.78914 2.70795 2.68790 2.90964 2.10468 2.07991 2.90240 2.08932 2.09943 2.67901 2.87102 2.66220 2.06933 2.07998 2.08273 2.07654 2.07720 2.66755 2.07363 2.09455 2.08779 2.08602 2.67029 2.07076 2.06975 2.09037 2.08341 2.01965 2.09927 2.10201 2.08100 2.02985 1.91113 1.90328 1.84815 1.89516 1.86963 1.92219 1.88618 1.98772 1.88996 1.91391 1.86041 2.06612 2.13275 2.08348 2.11588 2.08727 2.07959 1.95251 1.83934 1.84246 1.97316 1.93003 1.92004 1.90463 1.84482 1.85386 1.96626 1.95294 1.93437 2.13122 2.06624 2.08535 1.96544 1.93515 1.92758 1.87518 1.86379 1.89360 2.09215 2.08934 2.10155 2.07915 2.09952 2.10441 1.06923 -2.11827 -2.53347 0.56221 1.70274 -2.48715 -0.44657 -0.99394 1.09936 3.13994 1.11456 -3.10724 -1.04369 -2.47006 -0.40868 1.65486 3.13946 0.04234 0.04323 -3.05389 -3.12163 0.05240 -0.02547 -3.13462 -1.15558 0.91763 3.07927 3.00073 -1.20925 0.95239 0.99795 3.07116 -1.05039 -3.14141 -1.09807 1.09526 1.08273 3.12607 -0.96379 -0.94083 1.10251 -2.98735 -0.02844 -3.14041 3.06997 -0.04201 -1.58656 0.51515 2.61473 1.59994 -2.58154 -0.48195 -0.00885 -3.13242 3.10045 -0.02313 -0.00546 -3.13147 3.10620 -0.01982 0.02431 -3.13290 -3.13543 -0.00946 -0.00001 0.00002 0.00001 0.00009 0.00002 0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00003 -0.00005 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00009 0.00015 -0.00002 0.00005 -0.00004 -0.00002 -0.00006 -0.00005 -0.00004 -0.00001 -0.00007 -0.00003 -0.00006 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00012 0.00013 -0.00007 -0.00009 -0.00014 0.00015 -0.00009 0.00008 0.00001 0.00002 0.00006 -0.00001 -0.00005 -0.00003 0.00013 -0.00010 -0.00006 0.00002 -0.00009 0.00013 0.00004 -0.00005 0.00005 -0.00008 -0.00010 0.00001 0.00007 0.00003 -0.00007 0.00009 -0.00002 0.00003 0.00002 0.00002 0.00004 -0.00005 -0.00007 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00045 0.00032 0.00030 0.00017 -0.00008 0.00001 -0.00009 0.00007 0.00017 0.00007 0.00044 0.00054 0.00061 0.00029 0.00040 0.00046 -0.00007 -0.00017 0.00006 -0.00004 0.00006 -0.00007 -0.00006 -0.00020 -0.00002 0.00005 0.00011 0.00001 0.00008 0.00014 0.00009 0.00016 0.00022 0.00010 0.00004 0.00014 -0.00005 -0.00010 0.00000 -0.00012 -0.00017 -0.00007 -0.00002 -0.00005 0.00007 0.00004 -0.00004 0.00005 -0.00001 -0.00013 -0.00005 -0.00011 0.00004 -0.00002 0.00017 0.00012 -0.00001 0.00001 0.00003 0.00005 0.00000 -0.00002 0.00005 0.00003 -0.00010 -0.00002 0.00005 0.00019 0.00007 0.00003 -0.00007 -0.00012 0.00000 0.00002 -0.00009 0.00004 0.00005 -0.00002 0.00005 0.00008 0.00003 -0.00001 0.00002 0.00002 0.00003 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00011 0.00021 0.00002 -0.00010 0.00008 -0.00004 0.00010 -0.00033 0.00014 0.00008 0.00009 0.00002 -0.00005 -0.00011 0.00006 0.00005 0.00004 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00005 -0.00009 0.00013 -0.00003 0.00004 -0.00009 0.00004 -0.00003 0.00003 0.00011 -0.00006 -0.00009 -0.00001 0.00002 -0.00001 -0.00011 0.00009 0.00000 0.00005 0.00004 -0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00005 0.00016 0.00025 0.00091 0.00113 0.00110 0.00080 0.00102 0.00099 -0.00049 -0.00044 -0.00049 -0.00036 -0.00031 -0.00036 0.00010 -0.00011 0.00001 -0.00019 -0.00007 -0.00012 0.00001 -0.00004 0.00001 -0.00010 -0.00022 -0.00019 -0.00030 -0.00042 -0.00040 -0.00051 -0.00062 -0.00005 0.00001 -0.00008 -0.00003 0.00003 -0.00006 -0.00014 -0.00008 -0.00017 0.00002 0.00002 0.00022 0.00023 -0.00049 -0.00044 -0.00046 -0.00070 -0.00065 -0.00067 -0.00008 0.00010 -0.00002 0.00015 -0.00008 -0.00005 -0.00008 -0.00005 0.00011 0.00007 -0.00007 -0.00010 -0.00002 0.00013 0.00003 0.00025 0.00003 0.00001 -0.00014 -0.00017 -0.00004 0.00001 -0.00016 0.00001 -0.00001 -0.00004 0.00003 0.00008 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00016 0.00019 0.00001 -0.00009 0.00008 -0.00003 0.00000 -0.00021 0.00026 0.00001 0.00000 -0.00013 0.00009 -0.00020 0.00014 0.00006 0.00006 0.00002 0.00002 -0.00004 -0.00008 0.00017 -0.00009 -0.00001 -0.00007 0.00004 0.00009 0.00008 -0.00014 0.00009 -0.00011 -0.00007 0.00013 0.00000 -0.00007 -0.00008 0.00012 -0.00004 -0.00008 0.00011 0.00002 0.00009 -0.00001 -0.00013 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00042 0.00038 0.00046 0.00042 0.00082 0.00114 0.00101 0.00087 0.00119 0.00106 -0.00005 0.00010 0.00011 -0.00006 0.00009 0.00010 0.00002 -0.00028 0.00007 -0.00023 -0.00001 -0.00019 -0.00005 -0.00023 -0.00001 -0.00005 -0.00010 -0.00018 -0.00022 -0.00028 -0.00031 -0.00035 -0.00040 0.00004 0.00005 0.00006 -0.00008 -0.00007 -0.00006 -0.00026 -0.00025 -0.00024 0.00000 -0.00003 0.00030 0.00027 -0.00053 -0.00039 -0.00047 -0.00083 -0.00070 -0.00078 -0.00004 0.00008 0.00015 0.00027 -0.00009 -0.00003 -0.00006 0.00000 0.00011 0.00005 -0.00001 -0.00007 3.56771 3.57434 2.72223 2.78466 2.78917 2.70796 2.68776 2.90947 2.10464 2.07992 2.90223 2.08933 2.09942 2.67897 2.87105 2.66229 2.06935 2.07994 2.08274 2.07656 2.07720 2.66761 2.07361 2.09452 2.08776 2.08604 2.67026 2.07075 2.06976 2.09034 2.08325 2.01985 2.09928 2.10192 2.08108 2.02982 1.91113 1.90307 1.84842 1.89516 1.86963 1.92206 1.88627 1.98752 1.89010 1.91397 1.86047 2.06614 2.13277 2.08344 2.11581 2.08744 2.07950 1.95249 1.83926 1.84250 1.97325 1.93011 1.91990 1.90473 1.84471 1.85379 1.96639 1.95294 1.93431 2.13114 2.06635 2.08532 1.96536 1.93526 1.92760 1.87527 1.86378 1.89347 2.09217 2.08933 2.10155 2.07919 2.09953 2.10436 1.06965 -2.11789 -2.53300 0.56264 1.70356 -2.48601 -0.44556 -0.99307 1.10055 3.14100 1.11451 -3.10714 -1.04358 -2.47013 -0.40859 1.65496 3.13949 0.04207 0.04330 -3.05412 -3.12163 0.05222 -0.02552 -3.13485 -1.15558 0.91759 3.07917 3.00055 -1.20947 0.95212 0.99764 3.07081 -1.05079 -3.14136 -1.09802 1.09532 1.08265 3.12599 -0.96385 -0.94109 1.10226 -2.98759 -0.02844 -3.14044 3.07026 -0.04174 -1.58708 0.51476 2.61426 1.59911 -2.58224 -0.48273 -0.00889 -3.13234 3.10059 -0.02286 -0.00555 -3.13151 3.10614 -0.01982 0.02442 -3.13285 -3.13544 -0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.003080 0.000678 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193095e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 9 10 4 5 6 7 8 9 15 16 10 17 18 11 12 13 19 20 21 22 23 14 24 25 26 27 14 28 29 1.888 1.8914 1.4405 1.4734 1.4759 1.433 1.4224 1.5397 1.1137 1.1006 1.5359 1.1056 1.111 1.4177 1.5193 1.4088 1.095 1.1007 1.1021 1.0989 1.0992 1.4116 1.0973 1.1084 1.1048 1.1039 1.4131 1.0958 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 4 5 3 3 7 3 3 3 9 9 15 3 3 3 10 10 17 4 4 11 4 4 13 1 1 1 5 5 20 2 2 2 6 6 22 7 7 14 7 7 7 25 25 26 8 8 14 11 11 13 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 6 6 7 8 8 9 15 16 15 16 16 10 17 18 17 18 18 11 12 12 13 19 19 5 20 21 20 21 21 6 22 23 22 23 23 14 24 24 25 26 27 26 27 27 14 28 28 13 29 29 119.7696 119.3706 115.7176 120.2794 120.4365 119.2326 116.3021 109.4998 109.0497 105.8914 108.5845 107.1221 110.1331 108.0699 113.8881 108.2869 109.6589 106.5939 118.3798 122.1974 119.3744 121.2311 119.5915 119.1517 111.8705 105.3862 105.565 113.0536 110.5827 110.0101 109.1273 105.7002 106.2182 112.6584 111.895 110.8314 122.11 118.3866 119.4819 112.6114 110.8758 110.442 107.4401 106.7873 108.4956 119.8713 119.7105 120.4101 119.1267 120.2936 120.5737 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 8 8 3 3 7 7 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 12 12 4 4 4 11 11 11 4 4 19 19 7 7 24 24 8 8 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 8 7 8 9 15 16 9 15 16 10 17 18 10 17 18 11 12 11 12 13 19 13 19 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 14 24 14 24 25 26 27 25 26 27 14 28 14 28 13 29 13 29 11 29 11 61.2624 -121.368 -145.1571 32.2125 97.5596 -142.5031 -25.5866 -56.9487 62.9886 179.9052 63.8599 -178.0315 -59.7992 -141.5242 -23.4155 94.8168 179.8779 2.4261 2.4767 -174.975 -178.856 3.0026 -1.459 -179.6005 -66.2096 52.5766 176.4294 171.929 -69.2848 54.568 57.1782 175.9644 -60.1828 -179.9893 -62.9147 62.7537 62.0358 179.1104 -55.2212 -53.9054 63.1692 -171.1624 -1.6294 -179.9323 175.8961 -2.4068 -90.9029 29.5158 149.8133 91.6699 -147.9114 -27.614 -0.507 -179.4746 177.6425 -1.3251 -0.3126 -179.4202 177.9723 -1.1353 1.3928 -179.5021 -179.6469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.03039999999993 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.347907 0.000000 3.098499 4.037714 0.000000 3.666386 4.685327 1.412252 0.000000 2.732003 5.057937 1.448365 2.481861 0.000000 3.733949 2.732070 1.448504 2.482000 2.499662 0.000000 4.736374 5.442022 2.440380 1.394793 3.109295 3.562679 0.000000 3.747412 5.069441 2.421654 1.394940 3.542352 3.078435 2.415938 0.000000 1.781333 5.565942 2.447451 3.542427 1.520565 3.016273 4.442816 4.205212 0.000000 5.209901 1.781364 2.447583 3.014952 3.571174 1.520572 3.690881 3.671309 4.404256 0.000000 5.659019 6.405209 3.713001 2.415949 4.423121 4.747814 1.394905 2.789644 5.662422 4.748086 0.000000 5.330238 5.678022 2.890318 2.516337 3.063828 3.967531 1.494068 3.793511 4.568762 3.935674 2.488156 0.000000 4.861683 6.091754 3.700790 2.416127 4.737668 4.396132 2.789781 1.394929 5.478097 4.732844 2.415916 4.283661 0.000000 5.711871 6.691219 4.201924 2.789757 5.094369 5.085041 2.416048 2.415871 6.099017 5.189617 1.394905 3.774892 1.394712 0.000000 3.696992 4.950533 2.089032 3.192011 1.096503 2.788560 3.556487 4.404273 2.147856 3.552308 4.931170 3.058992 5.573711 5.790070 0.000000 2.923158 5.997920 2.119129 2.580967 1.096637 3.434036 2.852974 3.637212 2.130746 4.389723 4.023038 2.760161 4.612579 4.770012 1.762673 0.000000 3.801901 2.877701 2.105123 3.398194 2.558826 1.096292 4.402467 4.072183 2.733882 2.127650 5.678979 4.543389 5.426972 6.106150 2.584954 3.636746 0.000000 3.594864 2.918132 2.098768 2.807297 3.200071 1.096767 4.086336 2.879759 3.362471 2.165283 5.091949 4.783010 4.186048 5.132204 3.708970 4.061663 1.753711 0.000000 3.363336 4.912060 2.664123 2.166928 3.763247 2.955360 3.408427 1.086748 4.053526 3.783155 3.876217 4.680365 2.142252 3.392724 4.677082 4.049635 3.855827 2.395543 0.000000 2.353577 5.007389 2.759709 4.037216 2.193705 2.765068 5.063755 4.621948 1.092801 4.156547 6.328280 5.187085 5.980723 6.716406 2.526718 3.069523 2.163842 3.028944 4.296458 0.000000 2.349382 6.483944 3.389575 4.420806 2.154554 4.026942 5.130483 5.156133 1.094443 5.336066 6.335743 5.042467 6.356662 6.869053 2.479968 2.432164 3.619588 4.440786 5.066940 1.763664 0.000000 5.561930 2.342892 2.743542 2.761643 4.061273 2.180531 3.299200 3.213011 5.015849 1.093861 4.103674 3.809480 4.034638 4.419984 4.201853 4.694507 3.059260 2.542762 3.480047 4.922318 5.988046 0.000000 5.649171 2.353950 2.721499 3.347939 3.533939 2.169274 3.679921 4.304791 4.566807 1.094543 4.816403 3.499871 5.309114 5.524443 3.211415 4.288776 2.483897 3.079055 4.594770 4.394451 5.351846 1.770303 0.000000 6.580148 7.164745 4.600556 3.406631 5.159014 5.651513 2.163948 3.876369 6.479748 5.512927 1.086818 2.700312 3.394845 2.145424 5.530331 4.651803 6.534092 6.089495 4.962843 7.187880 7.054361 4.864624 5.418230 0.000000 5.086669 6.442522 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97363 1.01216 1.08161 0.92012 1.79877 1.79979 1.79010 0.22758 0.22771 0.22833 0.87333 0.88429 0.76303 0.86762 0.90058 0.68518 0.74381 1.22407 0.97366 1.01199 1.07978 0.92173 1.79379 1.79497 1.80006 0.22806 0.22800 0.22769 0.80961 0.82386 0.88763 0.76016 0.81021 0.90038 1.15895 0.83132 0.79027 0.72834 0.93285 1.03918 1.16499 0.04926 0.23283 0.30343 1.17432 0.81389 0.75947 0.33438 0.83433 0.82169 0.94863 -0.11178 0.19626 -0.09215 1.17429 0.81420 0.73451 0.60031 0.92828 0.84725 0.88068 0.17039 0.08339 0.11175 1.17427 0.81420 0.73370 0.60652 0.88112 0.83750 0.94115 0.14522 0.01073 0.17797 1.17433 0.81386 0.75811 0.34789 0.93101 0.77981 0.90606 -0.11802 0.20191 -0.12596 1.17434 0.81397 0.75467 0.51219 0.93295 0.77203 0.93492 0.09588 0.23759 0.13341 1.17433 0.81404 0.72802 0.79244 0.91010 0.92170 0.81789 0.16130 0.21312 0.12214 1.17434 0.81404 0.73269 0.77466 0.87301 0.83893 0.93583 0.17600 0.09099 0.23575 1.17436 0.81401 0.75315 0.52770 0.92538 0.77428 0.93515 0.10082 0.24981 0.14576 1.17415 0.81425 0.72401 0.72564 0.93916 0.92749 0.88833 0.23443 0.22598 0.16545 1.17437 0.81411 0.75447 0.51889 0.92088 0.76557 0.94158 -0.01171 0.24133 0.12512 1.17437 0.81413 0.75433 0.51553 0.93940 0.76971 0.92033 0.14396 0.24000 -0.02109 0.51996 0.26610 0.51547 0.23541 0.51815 0.26199 0.51847 0.23682 0.51868 0.23149 0.51607 0.22389 0.51399 0.21275 0.51344 0.19534 0.51410 0.22991 0.52111 0.23923 0.51489 0.25494 0.51396 0.26211 0.51454 0.25311 0.52074 0.24805 0.52089 0.24852 -0.1524 0.8777 -2.6598 2.8050 -95.0314 -110.4690 -92.9845 7.7150 -4.3605 -2.6228 4.4636 -10.9741 6.5105 7.7150 -4.3605 -2.6228 -119.0042 18.7723 -18.1971 -50.1312 21.3794 -16.5203 -42.7500 2.0763 -30.2320 -5.1987 -2335.1435 -2196.2262 -817.3791 173.2562 -90.6360 132.0100 -51.6789 -77.1827 -17.8407 -824.2631 -523.4852 -487.0612 -12.5056 -54.7103 25.3375 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 0 217.03039999999993 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614266 0.000000 3.366542 4.142619 0.000000 3.580772 4.814770 1.440524 0.000000 2.846198 5.219469 1.473449 2.520694 0.000000 4.007974 2.800002 1.475949 2.517755 2.497372 0.000000 4.412194 5.918003 2.492032 1.432987 3.166108 3.759386 0.000000 3.769222 4.819839 2.484794 1.422375 3.624943 2.968534 2.463205 0.000000 1.887961 5.722839 2.559749 3.487870 1.539717 3.080578 4.350274 4.176397 0.000000 5.442156 1.891390 2.469390 3.067646 3.718822 1.535881 4.064134 3.398414 4.569476 0.000000 5.179162 6.833193 3.772708 2.448355 4.492690 4.909614 1.417669 2.801973 5.514280 5.065201 0.000000 5.075252 6.449817 2.969626 2.584906 3.173740 4.299980 1.519277 3.872929 4.580200 4.564891 2.535933 0.000000 4.676469 5.913206 3.780811 2.466925 4.837358 4.346936 2.853162 1.408777 5.396254 4.553309 2.435395 4.369757 0.000000 5.308218 6.851212 4.290463 2.850079 5.194228 5.165179 2.475856 2.442194 5.970869 5.287787 1.411606 3.850620 1.413056 0.000000 3.798124 5.200477 2.122984 3.362259 1.113747 2.789445 3.874008 4.541081 2.133135 3.825594 5.271284 3.514248 5.782537 6.091232 0.000000 2.984016 6.143732 2.107391 2.605991 1.100642 3.425480 2.764366 3.820294 2.159244 4.493427 4.009202 2.562119 4.807727 4.885964 1.781471 0.000000 4.257477 2.966264 2.100746 3.419916 2.519781 1.105619 4.546124 4.016507 2.913910 2.155682 5.807317 4.806104 5.411278 6.183278 2.425447 3.583467 0.000000 3.737199 2.912530 2.177318 2.873003 3.098535 1.110972 4.274374 2.814601 3.213806 2.177446 5.245012 5.074673 4.165609 5.223229 3.590216 4.007903 1.777141 0.000000 3.660953 4.306656 2.709014 2.181872 3.828738 2.681707 3.455871 1.095044 4.072590 3.235706 3.896741 4.761009 2.164883 3.429121 4.704809 4.273194 3.691138 2.142092 0.000000 2.424580 5.120844 2.833367 3.916076 2.215740 2.784702 5.002860 4.399260 1.100677 4.298561 6.172256 5.336779 5.712863 6.488033 2.566016 3.100227 2.422024 2.721230 4.032609 0.000000 2.428124 6.638928 3.490933 4.414653 2.186002 4.067121 5.073640 5.199741 1.102136 5.516720 6.240319 5.057775 6.358028 6.812386 2.431663 2.504314 3.723969 4.270331 5.154616 1.804550 0.000000 5.654323 2.430983 2.784993 2.830498 4.215180 2.206074 3.739452 2.863634 5.106988 1.098860 4.483228 4.494467 3.791721 4.526222 4.525826 4.821421 3.094724 2.570572 2.824346 4.946638 6.116607 0.000000 6.014309 2.438634 2.772655 3.467037 3.830835 2.196885 4.157346 4.117474 4.911519 1.099205 5.245306 4.301055 5.210444 5.710565 3.678161 4.518619 2.485412 3.102228 4.159265 4.751033 5.732078 1.809649 0.000000 6.014617 7.746515 4.653584 3.438399 5.220505 5.858916 2.166345 3.899129 6.312277 5.945518 1.097319 2.708839 3.429216 2.172877 5.905959 4.580922 6.697002 6.279734 4.993985 7.055467 6.927686 5.377952 5.982782 0.000000 4.793489 7.197970 3.376218 3.145638 3.093776 4.805374 2.198094 4.431735 4.339009 5.339707 3.101729 1.108389 4.941640 4.404049 3.436381 2.186128 5.175682 5.529806 5.275225 5.249266 4.604777 5.380265 5.107954 3.162546 0.000000 5.242306 5.768137 2.625676 2.742478 2.838328 3.770423 2.173722 4.119627 4.364942 3.938807 3.399453 1.104811 4.872269 4.592094 2.872619 2.528353 4.115360 4.704688 4.842702 4.986704 4.840957 4.078140 3.490807 3.697299 1.784140 0.000000 6.116094 7.107480 3.973835 3.439315 4.267152 5.215015 2.167537 4.582446 5.683014 5.241253 2.663191 1.103873 4.828160 4.045460 4.524384 3.637285 5.753454 6.005680 5.547729 6.433579 6.132229 5.048301 4.871549 2.426299 1.775899 1.792461 0.000000 5.203346 6.255994 4.654950 3.454386 5.727672 4.996256 3.948913 2.171552 6.106633 5.156127 3.434001 5.465270 1.095800 2.182908 6.691006 5.774988 6.067024 4.607906 2.485399 6.307987 7.093598 4.333643 5.930603 4.341712 6.023070 5.945137 5.899534 0.000000 6.196203 7.775844 5.385717 3.945308 6.261453 6.232508 3.463096 3.438606 6.998931 6.280875 2.179914 4.714718 2.184210 1.095267 7.163111 5.892109 7.264663 6.241782 4.337278 7.530350 7.813095 5.444788 6.698396 2.504224 5.225012 5.529767 4.729718 2.524854 0.000000 0.5176460 0.3725692 0.2843157 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= 182 182 182 182 182 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 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= 7503 NPrTT= 36383 LenC2= 6882 LenP2D= 22355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1401.95127283977 -1402.02893723754 -0.077664397770 -1402.17054257820 -0.141605340659 -1402.17395815885 -0.003415580650 -1402.17918057235 -0.005222413500 -1402.17931497398 -0.000134401627 -1402.17935056006 -0.000035586083 -1402.17935440727 -0.000003847209 -1402.17962514917 -0.000270741903 -1402.17962547029 -0.000000321113 -1402.17962534452 0.000000125770 -1402.17962555460 -0.000000210087 -1402.17962556006 -0.000000005460 -1402.17962556032 -0.000000000257 -1402.17962556031 0.000000000012 -1402.17962556034 -0.000000000032 -1402.17962556 16 1.398076390564e+03 -5.525496283966e+03 1.615940779468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.99748651e-02 3.45319120e-01 -1.04642884e+00 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 17 17 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016184193 0.016137917 0.031380293 0.028532253 -0.025274229 0.016315335 -0.001610324 0.001164808 -0.011389452 0.012988656 0.003256137 0.009391550 0.004937305 -0.002158552 0.003232024 0.000720628 0.001746002 0.005643666 -0.005634545 -0.002166065 -0.020404559 -0.003287544 -0.002390291 0.015787852 0.019225994 -0.000903987 -0.027990482 -0.024548441 0.010217583 -0.014674844 -0.009409993 0.000957118 0.002825891 -0.003079407 -0.007628441 -0.008886857 -0.000936411 -0.001317666 0.011266725 -0.014589413 -0.001361365 0.001767543 0.008624947 0.001672595 -0.010715888 -0.005886734 -0.001645480 0.001288153 0.004270729 0.004063500 -0.002488718 0.002310789 -0.003964001 0.009304010 0.005905504 0.002173766 0.001847911 0.003435515 -0.004400074 0.001721614 0.002326656 0.004549139 -0.004261520 -0.004981158 0.000968868 0.001938703 0.000552684 0.001471320 -0.005212657 -0.002248630 -0.001396296 -0.006237446 0.003962429 0.005778488 -0.006139008 0.008536097 0.001340679 -0.000058385 -0.005302844 -0.000577579 -0.003176603 -0.002014182 0.000575334 0.006439063 -0.006616365 -0.000889228 0.001486088 0.031380293 0.009581629 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1402.19812774883 -1402.19817829226 -0.000050543426 -1402.19817746366 0.000000828601 -1402.19841629172 -0.000238828062 -1402.19841607104 0.000000220684 -1402.19841650666 -0.000000435619 -1402.19841664662 -0.000000139965 -1402.19841665182 -0.000000005201 -1402.19841665230 -0.000000000474 -1402.19841665236 -0.000000000064 -1402.19841665232 0.000000000039 -1402.19841665 11 1.397029726594e+03 -5.482011342936e+03 1.594858969213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.26689 1.22433 1.26759 -1.73865 1.70789 0.47044 0.35936 0.16678 -0.24005 -0.09633 0.15019 0.18324 -0.10860 0.61711 0.05251 -0.28225 0.00211 0.02924 0.29307 -0.45560 1.53582 -0.82890 2.53982 -1.30001 -1.57234 -0.63556 -0.00873 0.34297 -0.00093 -0.40311 0.26489 -1.01958 -0.21172 -0.20637 -0.26988 -0.14808 0.15965 -0.01247 -0.79206 -0.44468 0.29015 -0.10210 0.49004 -0.17911 -0.35341 0.97771 0.48323 0.48122 -0.11300 -0.02601 -0.46300 -0.17385 1.88807 -1.95113 -0.67208 -0.93542 1.55227 1.53860 1.17560 0.84458 -0.66599 1.80229 -1.95216 0.84525 -0.01856 -0.03009 -0.01823 -0.01214 0.00666 -0.02417 0.04676 0.00877 -0.06674 0.03040 -0.00250 -0.11418 -0.07138 -0.05281 -0.01468 -0.05046 -0.05739 -0.04643 0.04390 -0.02093 0.00930 0.00269 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97402 1.01222 1.08232 0.92881 1.79413 1.79869 1.79453 0.22830 0.22800 0.22843 0.81020 0.86744 0.81359 0.79753 0.90495 0.82088 0.74383 1.22405 0.97395 1.01227 1.08056 0.92901 1.79296 1.79761 1.79690 0.22855 0.22821 0.22828 0.79365 0.85233 0.84354 0.78500 0.89748 0.86344 1.15913 0.83115 0.80182 0.76412 0.91943 1.02654 1.13173 0.05736 0.24776 0.27854 1.17441 0.81395 0.75875 0.37919 0.81852 0.81274 0.92953 -0.11110 0.21311 -0.09339 1.17433 0.81421 0.73347 0.62192 0.93837 0.82111 0.87381 0.20661 0.07959 0.11095 1.17432 0.81425 0.73335 0.62206 0.86954 0.84283 0.92442 0.15282 0.01525 0.17463 1.17439 0.81396 0.75384 0.39810 0.91301 0.77946 0.88738 -0.12823 0.21979 -0.11845 1.17435 0.81404 0.75085 0.52650 0.93129 0.78470 0.91007 0.07132 0.26285 0.10939 1.17448 0.81407 0.73346 0.78695 0.83759 0.89223 0.85082 0.15413 0.17235 0.15883 1.17448 0.81403 0.73406 0.79395 0.84230 0.84317 0.89249 0.18427 0.09968 0.22325 1.17440 0.81405 0.75286 0.54549 0.91802 0.76412 0.92696 0.09416 0.25274 0.12224 1.17419 0.81431 0.72175 0.74010 0.93889 0.91893 0.87296 0.25190 0.23214 0.16010 1.17441 0.81413 0.75356 0.53872 0.91245 0.75893 0.93536 -0.01298 0.24781 0.12599 1.17440 0.81417 0.75309 0.52834 0.93352 0.76709 0.90975 0.13345 0.25011 -0.00863 0.51104 0.26941 0.51407 0.22362 0.51455 0.25671 0.51255 0.25848 0.51693 0.24939 0.51208 0.22389 0.50912 0.22722 0.51013 0.19588 0.51007 0.22340 0.51683 0.25587 0.50913 0.26640 0.50847 0.25323 0.51077 0.25914 0.51619 0.25805 0.51607 0.25747 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 Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051896 -0.071615 -0.217579 0.304285 -0.374351 -0.323468 0.306764 -0.335373 -0.574915 -0.601681 -0.365034 -0.825276 -0.248390 -0.255287 0.219551 0.262305 0.228731 0.228963 0.233686 0.264022 0.263660 0.293994 0.266530 0.227298 0.224475 0.238298 0.230085 0.225758 0.226459 0.00000 1.58044170e-01 3.32829822e-01 -1.11670013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4017 0.8460 -2.8384 2.9889 -94.0859 -111.5761 -93.5533 9.2931 -5.2896 -2.0431 5.6525 -11.8377 6.1852 9.2931 -5.2896 -2.0431 -110.0429 8.8602 -29.5908 -42.0026 30.7888 -23.8793 -40.3169 4.1596 -37.0322 3.8326 -2344.1034 -2280.1972 -922.9196 279.9909 -168.8513 242.5441 116.8571 -145.5841 115.6978 -833.9504 -537.3923 -521.9584 49.8070 -94.5992 69.8155 0 -1402.1984167 6.023E-9 2.802E-5 4.2025304,-8.8010531,4.5985227,6.9092007,-3.9327129,-1.5189799 C01 [X(C11H15Cl2N1)] 0.1580442 0.3328298 -1.1167001 @ 0.000003384 -0.000003989 -0.000005277 0.000012341 -0.000009295 0.000017556 -0.000010067 -0.000036023 0.000038642 -0.000051613 -0.000019414 0.000046084 0.000087455 0.000119288 -0.000035650 0.000014829 -0.000074138 0.000011609 -0.000013447 -0.000017906 0.000009186 0.000077766 0.000021913 -0.000059151 -0.000051251 -0.000026803 -0.000011294 -0.000009806 0.000072979 0.000008643 0.000016654 0.000012168 -0.000051714 0.000025501 0.000006385 -0.000012657 -0.000047910 -0.000014375 -0.000005126 0.000004619 -0.000001756 0.000023138 -0.000020131 -0.000003477 -0.000002483 -0.000012174 -0.000007587 0.000015203 0.000008236 0.000014768 0.000005716 -0.000019738 0.000015058 0.000006598 -0.000003358 -0.000008167 0.000014807 -0.000006856 0.000016646 0.000001262 0.000012148 0.000000746 0.000005390 -0.000000062 -0.000013363 0.000001051 0.000002337 -0.000000297 0.000002634 -0.000000374 -0.000011338 -0.000000409 -0.000013403 -0.000004854 0.000003707 -0.000008792 -0.000003062 -0.000008473 0.000008933 -0.000020429 -0.000009625 -0.000001591 0.000002477 -0.000003778 -0.000003632 -0.000006151 -0.000005589 217.03039999999993 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000095111 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.03039999999993 0 1 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22580.inp" -scrdir="/scratch/" chk=000095111-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 000095111 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 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000210 0.000059 0.053978 0.012388 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.423397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1087.9242392567 186 420 186 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 0 217.03039999999993 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.614266 0.000000 3.366542 4.142620 0.000000 3.580772 4.814769 1.440524 0.000000 2.846199 5.219468 1.473448 2.520695 0.000000 4.007975 2.800001 1.475950 2.517755 2.497372 0.000000 4.412194 5.918003 2.492031 1.432987 3.166108 3.759386 0.000000 3.769222 4.819838 2.484794 1.422375 3.624943 2.968534 2.463205 0.000000 1.887962 5.722839 2.559749 3.487871 1.539717 3.080578 4.350275 4.176397 0.000000 5.442156 1.891390 2.469390 3.067645 3.718821 1.535881 4.064133 3.398414 4.569476 0.000000 5.179162 6.833192 3.772708 2.448355 4.492690 4.909614 1.417669 2.801973 5.514281 5.065201 0.000000 5.075252 6.449817 2.969626 2.584906 3.173740 4.299980 1.519277 3.872929 4.580200 4.564891 2.535933 0.000000 4.676469 5.913205 3.780811 2.466925 4.837358 4.346936 2.853162 1.408776 5.396254 4.553309 2.435395 4.369757 0.000000 5.308218 6.851211 4.290462 2.850079 5.194228 5.165178 2.475856 2.442194 5.970869 5.287787 1.411605 3.850619 1.413057 0.000000 3.798124 5.200477 2.122984 3.362259 1.113747 2.789445 3.874008 4.541082 2.133135 3.825593 5.271284 3.514249 5.782537 6.091232 0.000000 2.984016 6.143731 2.107390 2.605992 1.100642 3.425480 2.764366 3.820295 2.159244 4.493426 4.009203 2.562119 4.807727 4.885963 1.781471 0.000000 4.257477 2.966264 2.100747 3.419916 2.519781 1.105619 4.546124 4.016508 2.913910 2.155683 5.807317 4.806104 5.411278 6.183278 2.425447 3.583466 0.000000 3.737200 2.912529 2.177319 2.873003 3.098535 1.110972 4.274374 2.814602 3.213806 2.177446 5.245013 5.074673 4.165609 5.223229 3.590216 4.007903 1.777140 0.000000 3.660953 4.306656 2.709015 2.181871 3.828738 2.681707 3.455871 1.095045 4.072590 3.235706 3.896741 4.761009 2.164883 3.429121 4.704809 4.273194 3.691138 2.142093 0.000000 2.424581 5.120843 2.833366 3.916076 2.215739 2.784703 5.002860 4.399260 1.100676 4.298561 6.172256 5.336778 5.712863 6.488033 2.566016 3.100226 2.422024 2.721230 4.032608 0.000000 2.428124 6.638928 3.490933 4.414654 2.186002 4.067122 5.073640 5.199741 1.102136 5.516719 6.240319 5.057775 6.358029 6.812386 2.431663 2.504314 3.723969 4.270331 5.154616 1.804550 0.000000 5.654324 2.430982 2.784994 2.830498 4.215180 2.206074 3.739453 2.863635 5.106988 1.098860 4.483229 4.494467 3.791721 4.526222 4.525826 4.821420 3.094724 2.570572 2.824346 4.946638 6.116607 0.000000 6.014310 2.438634 2.772656 3.467037 3.830835 2.196885 4.157346 4.117474 4.911519 1.099205 5.245306 4.301055 5.210444 5.710565 3.678161 4.518618 2.485413 3.102228 4.159265 4.751033 5.732078 1.809649 0.000000 6.014617 7.746515 4.653584 3.438400 5.220505 5.858917 2.166345 3.899130 6.312278 5.945518 1.097319 2.708839 3.429217 2.172877 5.905959 4.580923 6.697003 6.279735 4.993986 7.055467 6.927686 5.377952 5.982782 0.000000 4.793488 7.197970 3.376217 3.145638 3.093776 4.805374 2.198094 4.431735 4.339010 5.339706 3.101730 1.108389 4.941640 4.404049 3.436380 2.186128 5.175682 5.529806 5.275225 5.249265 4.604777 5.380265 5.107954 3.162546 0.000000 5.242307 5.768137 2.625676 2.742478 2.838328 3.770423 2.173722 4.119628 4.364943 3.938806 3.399453 1.104812 4.872269 4.592093 2.872620 2.528353 4.115360 4.704688 4.842702 4.986704 4.840957 4.078140 3.490807 3.697298 1.784140 0.000000 6.116094 7.107479 3.973834 3.439315 4.267152 5.215015 2.167537 4.582446 5.683014 5.241252 2.663191 1.103873 4.828160 4.045460 4.524383 3.637285 5.753454 6.005680 5.547729 6.433578 6.132229 5.048301 4.871549 2.426300 1.775900 1.792460 0.000000 5.203346 6.255993 4.654950 3.454386 5.727671 4.996255 3.948913 2.171551 6.106633 5.156126 3.434000 5.465269 1.095799 2.182909 6.691006 5.774988 6.067024 4.607906 2.485398 6.307987 7.093598 4.333643 5.930602 4.341712 6.023070 5.945136 5.899534 0.000000 6.196202 7.775845 5.385717 3.945308 6.261453 6.232508 3.463096 3.438606 6.998932 6.280875 2.179913 4.714718 2.184211 1.095267 7.163111 5.892109 7.264664 6.241783 4.337278 7.530350 7.813095 5.444789 6.698396 2.504223 5.225012 5.529766 4.729718 2.524855 0.000000 C11H15Cl2N 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 0 217.03039999999993 AuxInfo=1/0/N:12,14,13,11,8,9,10,5,6,7,4,1,2,3/E:(6,7)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,10.3,11.3/rA:29ClClNC3CCC3C3CCC3CC3C3HHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s2s6;s7;s7;s8;s11s13;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5176460 0.3725692 0.2843157 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= 7503 NPrTT= 36383 LenC2= 6882 LenP2D= 22355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.89D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1401.98892359930 -1402.05574929392 -0.066825694624 -1402.18436133090 -0.128612036976 -1402.18843483533 -0.004073504437 -1402.19765110027 -0.009216264932 -1402.19820510710 -0.000554006830 -1402.19823803275 -0.000032925655 -1402.19824060289 -0.000002570137 -1402.19837860000 -0.000137997113 -1402.19837886633 -0.000000266329 -1402.19837880395 0.000000062382 -1402.19837893167 -0.000000127723 -1402.19837893646 -0.000000004786 -1402.19837893697 -0.000000000512 -1402.19837893698 -0.000000000006 -1402.19837893698 -0.000000000005 -1402.19837894 16 1.397029881131e+03 -5.482011660522e+03 1.594859161197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510261. 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= 17391 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= 8.47D-15 1.11D-09 XBig12= 2.25D+02 6.10D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.47D-15 1.11D-09 XBig12= 3.84D+01 1.01D+00. 87 vectors produced by pass 2 Test12= 8.47D-15 1.11D-09 XBig12= 2.09D-01 4.64D-02. 87 vectors produced by pass 3 Test12= 8.47D-15 1.11D-09 XBig12= 4.35D-05 6.12D-04. 51 vectors produced by pass 4 Test12= 8.47D-15 1.11D-09 XBig12= 4.28D-09 7.50D-06. 3 vectors produced by pass 5 Test12= 8.47D-15 1.11D-09 XBig12= 6.38D-13 8.00D-08. 1 vectors produced by pass 6 Test12= 8.47D-15 1.11D-09 XBig12= 3.00D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 403 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.909 -26.074 128.729 2.051 13.696 138.624 264.117 -64.211 204.765 5.370 33.331 269.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1612.900S 2017-06-20T23:57:05.000+02:00 -100.68776 -100.68650 -14.01964 -9.96281 -9.95555 -9.95297 -9.94671 -9.94172 -9.91283 -9.90139 -9.90031 -9.89962 -9.89829 -9.89449 -9.16642 -9.16515 -6.99219 -6.99078 -6.97849 -6.97842 -6.97740 -6.97713 -0.86972 -0.77588 -0.77368 -0.75991 -0.70041 -0.69028 -0.67842 -0.63967 -0.61643 -0.57908 -0.56502 -0.53408 -0.51411 -0.47352 -0.45128 -0.43794 -0.43213 -0.41785 -0.40637 -0.39411 -0.38142 -0.37840 -0.37691 -0.36426 -0.36012 -0.34857 -0.34031 -0.33811 -0.33070 -0.31136 -0.30452 -0.29936 -0.25619 -0.25459 -0.25424 -0.25171 -0.23823 -0.21584 -0.17421 -0.03511 -0.03145 -0.02742 -0.02554 0.07083 0.07542 0.08011 0.08695 0.09960 0.10372 0.11893 0.12102 0.12788 0.12946 0.13840 0.14175 0.14436 0.15991 0.16065 0.16589 0.17803 0.18567 0.18693 0.20134 0.21247 0.22175 0.23331 0.23840 0.24648 0.24919 0.25792 0.28293 0.29235 0.29430 0.29729 0.30226 0.31387 0.33700 0.34335 0.35306 0.35635 0.36473 0.37618 0.38469 0.38655 0.39155 0.40608 0.40721 0.42203 0.42502 0.43775 0.45308 0.46133 0.47436 0.49152 0.50350 0.52063 0.52181 0.54816 0.58150 0.60855 0.62869 0.63320 0.64878 0.64954 0.65409 0.70144 0.71527 0.71873 0.72791 0.75107 0.77577 0.78500 0.82623 0.85410 0.85965 0.89081 0.89605 0.92660 0.93841 0.95009 0.95960 0.96944 1.00335 1.02708 1.03735 1.05341 1.07336 1.08441 1.10286 1.12304 1.13326 1.15030 1.17722 1.19918 1.21361 1.23361 1.27587 1.31800 1.32860 1.37995 1.49872 1.56004 5.90490 5.90938 5.91050 5.92400 5.92762 5.94533 8.67253 8.68451 22.31085 22.47396 22.50952 22.55359 22.58693 22.60355 22.60844 22.62983 22.67210 22.70219 22.78959 31.57051 217.54662 217.56027 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 Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H H -0.051928 -0.071599 -0.217512 0.304323 -0.374429 -0.323718 0.306917 -0.335465 -0.574965 -0.601626 -0.365038 -0.825290 -0.248423 -0.255267 0.219579 0.262335 0.228774 0.229000 0.233708 0.264042 0.263656 0.293993 0.266525 0.227296 0.224482 0.238300 0.230096 0.225775 0.226458 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 Cl Cl N C C C C C C C C C C C -0.051928 -0.071599 -0.217512 0.304323 0.107485 0.134056 0.306917 -0.101758 -0.047268 -0.041108 -0.137743 -0.132411 -0.022648 -0.028808 0.00000 3.04793778e-01 3.73762137e-01 1.07239617e+00 1.55908747e+02 -2.60744777e+01 1.28728551e+02 2.05134261e+00 1.36958628e+01 1.38624471e+02 -12.2711 -6.6217 -0.0014 0.0004 0.0019 5.2592 22.4002 39.8566 49.2865 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 21.4454 39.7106 49.2659 54.5787 86.0756 110.4285 137.2380 182.7175 214.5273 219.6646 249.4219 264.2187 299.3222 356.1455 359.4039 436.8671 447.9446 477.9469 535.8825 559.0676 568.5281 609.9115 675.5910 701.9358 720.8938 761.9161 785.2247 802.8502 857.6366 869.1948 923.0682 938.4751 965.8667 977.7551 981.8512 1009.0746 1043.2040 1050.2981 1055.7747 1061.6497 1114.2610 1123.8221 1164.3003 1174.8390 1203.4061 1219.1946 1230.6153 1252.0641 1281.0994 1287.0267 1296.2217 1327.5144 1363.6503 1370.3434 1382.3534 1394.2183 1434.8382 1439.4164 1445.4184 1457.8904 1471.0211 1484.6110 1491.4844 1493.8725 1582.8990 1609.7997 2932.3234 2949.5295 2965.5045 3042.1238 3045.4325 3046.5078 3068.8732 3083.5693 3094.4701 3116.2222 3128.3380 3128.6134 3145.8650 3155.5260 3163.0870 9.3869 5.0878 7.1419 6.2974 2.3836 5.3581 3.1603 4.1028 1.0865 2.9117 2.7477 4.0759 3.3951 2.7085 3.2951 2.8423 3.4927 3.1567 4.4148 3.6157 4.2668 4.9461 5.2505 4.7274 2.3024 1.5117 1.1717 3.9753 1.3595 2.0548 2.3357 1.3834 2.3191 1.3413 1.5516 1.4844 1.5360 2.4126 2.3518 2.6550 1.8553 1.5067 1.4338 1.0711 1.8773 1.9953 1.7857 1.1810 1.2363 1.4087 1.4064 1.3343 1.3807 4.7188 1.4884 1.2527 1.7895 1.2411 1.0932 1.0918 1.0902 1.3333 1.7633 1.1078 6.3341 6.1514 1.0703 1.0678 1.0405 1.0928 1.0905 1.0595 1.0563 1.0995 1.0913 1.0873 1.1033 1.0923 1.0932 1.1119 1.1007 0.0025 0.0047 0.0102 0.0111 0.0104 0.0385 0.0351 0.0807 0.0295 0.0828 0.1007 0.1676 0.1792 0.2024 0.2508 0.3196 0.4129 0.4249 0.7470 0.6658 0.8126 1.0840 1.4120 1.3723 0.7050 0.5170 0.4256 1.5097 0.5892 0.9147 1.1726 0.7179 1.2747 0.7555 0.8813 0.8905 0.9849 1.5680 1.5445 1.7631 1.3572 1.1212 1.1452 0.8711 1.6018 1.7474 1.5933 1.0908 1.1955 1.3748 1.3922 1.3854 1.5127 5.2209 1.6758 1.4347 2.1706 1.5151 1.3456 1.3672 1.3899 1.7314 2.3111 1.4566 9.3506 9.3922 5.4225 5.4732 5.3914 5.9589 5.9588 5.7935 5.8614 6.1596 6.1569 6.2207 6.3619 6.2995 6.3743 6.5231 6.4882 1.1711 0.3897 0.6984 1.2810 2.6500 2.3369 0.4772 3.2566 0.3500 3.2855 6.7134 0.3914 0.3159 0.2829 4.1531 8.1741 15.1921 4.4118 10.5202 3.5791 5.4299 13.2970 42.2972 26.0611 14.7704 68.0351 5.7482 5.0006 0.8821 0.9325 18.4472 0.8981 20.0369 1.6531 1.9945 2.9163 9.6315 9.2437 4.4117 2.2196 36.4664 41.5422 12.5325 0.7387 2.2246 28.4295 47.7777 13.3934 2.3605 4.3039 20.7622 26.3793 7.0546 1.0664 8.5522 11.8093 29.4944 8.7126 11.2027 6.3607 9.8667 14.7807 73.9259 18.0067 12.1052 27.3032 55.5413 41.8744 40.0472 13.7900 28.1036 36.2664 14.5995 18.8354 1.9978 12.5568 22.4752 4.4425 31.7307 8.8217 23.3811 17 17 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.35 -0.06 0.14 -0.07 -0.15 0.08 -0.10 0.02 -0.04 -0.07 0.05 -0.04 -0.15 0.05 -0.06 -0.11 -0.04 -0.03 -0.03 0.10 -0.06 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