Gaussian 09 GINC-KIMIK2075 CBGUSER 000285848 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.0069999999999 0 1 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9362.inp" -scrdir="/scratch/" chk=000285848.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 10 3 4 7 5 12 13 6 14 15 6 8 9 16 17 18 10 19 11 20 11 21 1.9148 1.5141 1.5143 1.4904 1.5054 1.106 1.1143 1.5054 1.1142 1.1059 1.4197 1.3848 1.3845 1.1025 1.0998 1.1024 1.4061 1.0887 1.4088 1.0877 1.3914 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 6 4 4 5 2 2 2 16 16 17 5 5 10 6 6 11 1 1 8 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 7 5 12 13 12 13 13 6 14 15 14 15 15 6 8 8 5 9 9 16 17 18 17 18 18 10 19 19 11 20 20 8 11 11 10 21 21 106.5389 111.4649 111.4777 106.5274 113.1279 106.3878 112.6879 110.9403 107.0353 106.5773 106.3514 113.0882 110.954 112.6747 107.0592 109.5933 129.363 121.0428 109.503 129.6044 120.8916 108.8283 115.1901 108.8319 108.4555 106.7399 108.4728 117.2516 121.523 121.2253 118.6394 121.3824 119.9781 118.4097 119.0734 122.5169 119.6576 119.4355 120.9069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 12 12 13 13 2 2 14 14 15 15 3 3 8 8 3 3 6 6 4 4 5 5 5 5 19 19 6 6 20 20 1 1 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 12 13 5 12 13 6 14 15 6 14 15 16 17 18 16 17 18 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 10 19 10 19 11 20 11 20 1 11 1 11 10 21 10 21 9 21 9 21 -10.9014 -135.2506 107.5132 110.9129 -13.4362 -130.6725 10.8991 -107.538 135.2415 -110.9071 130.6558 13.4353 62.5539 -59.4513 178.5183 -178.5373 59.4576 -62.5729 6.9048 -173.4442 131.5245 -48.8244 -108.4777 71.1734 -6.8805 173.4931 108.494 -71.1325 -131.4771 48.8965 -0.0157 179.6489 -179.7008 -0.0362 -179.6451 0.2487 -0.0287 179.865 179.6561 -0.2431 0.0665 -179.8327 -179.9089 0.0642 0.197 -179.8299 -0.032 179.9928 179.8687 -0.1065 179.9384 -0.0867 -0.0344 179.9404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 126 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3565 LenP2D= 12796. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 6.32D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00496 0.01076 0.01358 0.01557 0.02051 0.02096 0.02106 0.02145 0.02181 0.02190 0.02332 0.03756 0.05749 0.06488 0.06767 0.07046 0.07408 0.07963 0.08450 0.08774 0.09371 0.14136 0.15160 0.15859 0.15992 0.16002 0.16012 0.16094 0.17815 0.19201 0.21350 0.22574 0.23464 0.23888 0.24732 0.25314 0.29226 0.30671 0.31449 0.31701 0.32153 0.32321 0.32974 0.33039 0.33409 0.33416 0.33747 0.34779 0.34982 0.35055 0.38206 0.41637 0.42642 0.45911 0.47203 0.47545 RFO step: Lambda=-4.00869354D-07. 1 2 0.00098765 0.00000097 0.00000639 0.00000636 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.72364 2.84184 2.84424 2.80937 2.89293 2.08652 2.09595 2.89138 2.09608 2.08680 2.67934 2.66005 2.65902 2.08607 2.11162 2.08608 2.67101 2.06766 2.68063 2.07070 2.66650 2.06691 1.83517 1.95841 1.95822 1.82862 1.93219 1.91255 1.98833 1.92335 1.87836 1.82993 1.91123 1.93054 1.92691 1.98740 1.87741 1.89465 2.27411 2.11429 1.89301 2.28722 2.10283 1.90459 1.99312 1.90444 1.89080 1.87655 1.89095 2.05085 2.12534 2.10699 2.08261 2.11660 2.08397 2.07214 2.07396 2.13707 2.07867 2.10562 2.09889 -0.48298 -2.63375 1.58029 1.65030 -0.50047 -2.56961 0.48232 -1.58519 2.63185 -1.65109 2.56459 0.49845 1.08473 -1.03390 3.13057 -3.13675 1.02781 -1.09091 0.30369 -2.85557 2.41783 -0.74142 -1.75225 1.37168 -0.30037 2.85892 1.75650 -1.36739 -2.41282 0.74647 -0.00195 3.12416 -3.12780 -0.00169 -3.12828 0.01636 -0.00625 3.13839 3.13113 -0.01480 0.00902 -3.13691 -3.12976 0.00709 0.00882 -3.13751 -0.00817 3.13053 3.13767 -0.00681 3.13691 -0.00180 0.00007 -3.13864 0.00004 0.00021 0.00020 0.00014 -0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00006 0.00006 0.00004 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00102 0.00101 0.00072 -0.00058 0.00006 -0.00013 -0.00056 -0.00013 0.00006 0.00006 -0.00003 0.00001 -0.00002 -0.00010 -0.00003 0.00023 0.00005 0.00018 0.00003 -0.00010 0.00003 -0.00013 -0.00093 -0.00092 0.00034 -0.00044 -0.00042 -0.00018 0.00060 0.00008 0.00032 -0.00041 -0.00044 0.00060 -0.00018 0.00009 0.00030 -0.00022 -0.00007 0.00032 -0.00022 -0.00010 -0.00030 -0.00023 -0.00032 0.00034 0.00020 0.00034 0.00026 0.00000 -0.00026 0.00013 0.00007 -0.00020 -0.00007 0.00033 -0.00025 0.00005 -0.00024 0.00019 0.00213 0.00238 0.00281 0.00038 0.00063 0.00106 -0.00216 -0.00284 -0.00243 -0.00040 -0.00108 -0.00067 0.00086 0.00079 0.00075 -0.00057 -0.00063 -0.00068 -0.00119 -0.00088 -0.00161 -0.00129 -0.00118 -0.00086 0.00126 0.00092 0.00126 0.00091 0.00170 0.00135 -0.00004 0.00026 -0.00032 -0.00002 -0.00026 -0.00027 0.00009 0.00008 0.00032 0.00035 -0.00007 -0.00004 -0.00007 -0.00008 -0.00006 -0.00007 0.00008 0.00009 0.00005 0.00006 -0.00002 -0.00002 -0.00001 -0.00002 0.00008 0.00036 0.00032 0.00019 0.00008 0.00000 -0.00002 0.00009 -0.00002 0.00000 0.00006 0.00011 0.00006 0.00001 0.00002 0.00003 -0.00012 -0.00006 -0.00011 -0.00004 0.00010 -0.00003 0.00008 -0.00010 -0.00014 -0.00010 0.00030 0.00013 -0.00009 -0.00001 -0.00022 -0.00009 0.00009 0.00030 -0.00005 -0.00005 -0.00019 0.00011 -0.00013 0.00001 0.00009 -0.00009 -0.00001 0.00031 0.00001 0.00035 -0.00020 -0.00028 -0.00022 -0.00005 -0.00008 0.00013 -0.00004 -0.00009 0.00013 0.00006 -0.00008 0.00002 0.00006 0.00002 -0.00009 0.00018 0.00018 0.00018 0.00000 0.00000 0.00001 -0.00015 -0.00009 -0.00009 0.00000 0.00006 0.00006 -0.00019 -0.00018 -0.00016 -0.00026 -0.00024 -0.00022 -0.00014 -0.00047 0.00012 -0.00021 -0.00024 -0.00057 0.00007 0.00043 0.00010 0.00046 -0.00022 0.00015 0.00004 -0.00028 0.00034 0.00002 0.00035 0.00016 -0.00002 -0.00021 -0.00043 -0.00028 -0.00002 0.00013 -0.00006 0.00003 0.00012 0.00022 0.00003 0.00003 -0.00011 -0.00012 0.00006 0.00006 -0.00004 -0.00004 0.00013 0.00138 0.00134 0.00091 -0.00050 0.00006 -0.00015 -0.00047 -0.00015 0.00006 0.00011 0.00009 0.00007 -0.00001 -0.00008 0.00000 0.00011 -0.00001 0.00007 -0.00001 -0.00001 0.00000 -0.00002 -0.00104 -0.00107 0.00027 -0.00015 -0.00030 -0.00028 0.00059 -0.00013 0.00026 -0.00033 -0.00015 0.00055 -0.00024 -0.00010 0.00042 -0.00036 -0.00006 0.00043 -0.00032 -0.00011 0.00001 -0.00022 0.00002 0.00014 -0.00008 0.00012 0.00021 -0.00008 -0.00013 0.00009 -0.00002 -0.00006 -0.00001 0.00024 -0.00023 0.00011 -0.00021 0.00011 0.00231 0.00256 0.00300 0.00038 0.00063 0.00107 -0.00231 -0.00294 -0.00253 -0.00040 -0.00103 -0.00061 0.00065 0.00061 0.00058 -0.00082 -0.00087 -0.00089 -0.00133 -0.00135 -0.00149 -0.00150 -0.00142 -0.00144 0.00132 0.00135 0.00135 0.00138 0.00147 0.00150 0.00000 -0.00002 0.00002 0.00000 0.00008 -0.00011 0.00007 -0.00013 -0.00011 0.00007 -0.00009 0.00009 -0.00013 -0.00004 0.00006 0.00015 0.00011 0.00012 -0.00006 -0.00006 0.00004 0.00003 -0.00005 -0.00005 3.72376 2.84323 2.84558 2.81028 2.89242 2.08659 2.09580 2.89091 2.09593 2.08686 2.67945 2.66013 2.65909 2.08606 2.11154 2.08608 2.67112 2.06765 2.68071 2.07069 2.66649 2.06691 1.83515 1.95737 1.95714 1.82889 1.93204 1.91225 1.98805 1.92394 1.87823 1.83018 1.91090 1.93038 1.92747 1.98717 1.87732 1.89507 2.27375 2.11423 1.89343 2.28690 2.10272 1.90460 1.99290 1.90446 1.89094 1.87647 1.89107 2.05106 2.12526 2.10686 2.08270 2.11657 2.08391 2.07214 2.07421 2.13683 2.07878 2.10541 2.09900 -0.48067 -2.63119 1.58329 1.65067 -0.49985 -2.56855 0.48001 -1.58813 2.62933 -1.65149 2.56356 0.49784 1.08538 -1.03330 3.13115 -3.13757 1.02694 -1.09180 0.30236 -2.85692 2.41634 -0.74293 -1.75367 1.37024 -0.29904 2.86027 1.75786 -1.36602 -2.41135 0.74797 -0.00195 3.12414 -3.12778 -0.00170 -3.12819 0.01625 -0.00618 3.13826 3.13102 -0.01473 0.00893 -3.13682 -3.12989 0.00705 0.00889 -3.13736 -0.00806 3.13065 3.13761 -0.00687 3.13695 -0.00177 0.00002 -3.13870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000036 0.004111 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.401016e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 10 11 10 3 4 7 5 12 13 6 14 15 6 8 9 16 17 18 10 19 11 20 11 21 1.9705 1.5038 1.5051 1.4867 1.5309 1.1041 1.1091 1.5301 1.1092 1.1043 1.4178 1.4076 1.4071 1.1039 1.1174 1.1039 1.4134 1.0942 1.4185 1.0958 1.411 1.0938 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 3 3 4 2 2 2 5 5 12 2 2 2 6 6 14 3 3 6 4 4 5 2 2 2 16 16 17 5 5 10 6 6 11 1 1 8 9 9 10 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 7 7 5 12 13 12 13 13 6 14 15 14 15 15 6 8 8 5 9 9 16 17 18 17 18 18 10 19 19 11 20 20 8 11 11 10 21 21 105.1476 112.2088 112.1975 104.7723 110.7062 109.5811 113.9229 110.1996 107.6224 104.847 109.5053 110.6116 110.4041 113.8697 107.5677 108.5555 130.297 121.1399 108.4612 131.0481 120.4833 109.1249 114.1974 109.1163 108.3346 107.5182 108.3434 117.5051 121.7731 120.7215 119.3247 121.2721 119.4028 118.725 118.8294 122.445 119.099 120.6432 120.2575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 3 3 3 7 7 7 3 3 3 4 4 4 2 2 12 12 13 13 2 2 14 14 15 15 3 3 8 8 3 3 6 6 4 4 5 5 5 5 19 19 6 6 20 20 1 1 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 12 13 5 12 13 6 14 15 6 14 15 16 17 18 16 17 18 6 8 6 8 6 8 5 9 5 9 5 9 4 9 4 9 10 19 10 19 11 20 11 20 1 11 1 11 10 21 10 21 9 21 9 -27.6729 -150.9029 90.5442 94.555 -28.675 -147.2279 27.635 -90.8247 150.7941 -94.6002 146.9401 28.5589 62.1502 -59.2383 179.3682 -179.7226 58.8889 -62.5046 17.3999 -163.6122 138.5316 -42.4805 -100.3964 78.5915 -17.2098 163.8043 100.6402 -78.3458 -138.2445 42.7696 -0.1115 179.0011 -179.2096 -0.097 -179.237 0.9374 -0.358 179.8164 179.4006 -0.8479 0.5167 -179.7318 -179.322 0.4062 0.5056 -179.7663 -0.4683 179.3662 179.7755 -0.3901 179.732 -0.1031 0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0069999999999 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 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0.2205 87.2996 -32.0279 27.8391 27.4091 -18.3748 -7.1636 27.9499 -9.0887 8.0713 -3.0959 -2816.3841 -537.2238 -193.5807 93.5487 -139.3345 106.8806 21.1417 -97.3929 18.5683 -532.6781 -525.5161 -132.6189 1.9545 -28.3293 30.6669 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0069999999999 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610680 0.000000 5.592225 1.503838 0.000000 6.270269 1.505109 2.389516 0.000000 4.233513 2.403977 1.530870 2.392754 0.000000 4.764313 2.405536 2.394843 1.530054 1.417844 0.000000 7.115114 1.486653 2.482292 2.483185 3.231353 3.233328 0.000000 2.925344 3.773802 2.666905 3.738055 1.407637 2.460876 4.425850 0.000000 4.254943 3.777835 3.735491 2.673686 2.452408 1.407092 4.431668 2.859586 0.000000 1.970463 4.742862 3.894589 4.302779 2.411839 2.793912 5.339400 1.413439 2.439291 0.000000 2.924935 4.771381 4.331538 3.919960 2.821143 2.438699 5.366885 2.475652 1.418530 1.411049 0.000000 5.809411 2.157509 1.104141 3.321512 2.221158 3.280606 2.549404 2.986519 4.547732 4.324059 4.972766 0.000000 5.959453 2.147021 1.109131 2.894682 2.178601 2.998094 3.368442 3.125752 4.281067 4.356171 4.840528 1.786280 0.000000 6.756561 2.147211 2.896500 1.109197 3.000420 2.180540 3.367449 4.289175 3.135481 4.817745 4.383790 3.935424 2.994001 0.000000 6.896769 2.157545 3.320271 1.104286 3.277146 2.219898 2.548198 4.550013 2.997996 4.944036 4.346464 4.105031 3.933614 1.785827 0.000000 7.599715 2.122285 2.740470 3.431957 3.793171 4.114818 1.103901 4.866205 5.370857 5.946183 6.180794 2.397451 3.511394 4.202246 3.614540 0.000000 6.486439 2.195582 2.800230 2.798162 3.072586 3.073458 1.117422 4.048736 4.051822 4.805881 4.830670 2.771252 3.857212 3.854548 2.764671 1.800911 0.000000 7.988801 2.122178 3.430809 2.743852 4.114701 3.798015 1.103905 5.369298 4.879723 6.156438 5.976860 3.614588 4.202011 3.510439 2.400617 1.780681 1.801014 0.000000 3.023758 4.320105 2.983373 4.581471 2.191027 3.460860 4.901163 1.094157 3.953663 2.185205 3.463029 2.972454 3.301960 5.106971 5.440713 5.116276 4.562128 5.934835 0.000000 5.101587 4.324875 4.579670 2.988636 3.452926 2.186634 4.908944 3.955301 1.095768 3.430654 2.176963 5.440257 5.099401 3.308629 2.984494 5.939711 4.565933 5.132635 5.049328 0.000000 3.015375 5.804726 5.424046 4.845284 3.914768 3.435442 6.344467 3.459796 2.188640 2.177780 1.093761 6.054900 5.914013 5.251639 5.142894 7.193269 5.746891 6.883080 4.356288 2.514018 0.000000 2.3516677 0.3413940 0.3134682 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3655 NPrTT= 18201 LenC2= 3575 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.08D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -416.345358155805 -416.397418813876 -0.052060658071 -416.501707834468 -0.104289020592 -416.500794319524 0.000913514944 -416.503764018902 -0.002969699378 -416.504487184110 -0.000723165208 -416.504501259227 -0.000014075117 -416.504502217073 -0.000000957846 -416.504502274294 -0.000000057221 -416.504502292844 -0.000000018550 -416.504502294785 -0.000000001941 -416.504502294855 -0.000000000070 -416.504502294852 0.000000000003 -416.504502295 13 4.058358102706e+02 -2.070841386010e+03 6.940955303358e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 402653184 MDV= 365200557 LenX= 365200557 LenY= 365182955 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.49840969e-01 -2.97725578e-01 -2.87732333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018345303 0.007065260 -0.002954770 -0.003848976 -0.000288838 -0.019683573 0.007198630 0.005074837 0.016209189 0.008067842 -0.002838959 0.016060233 0.012445443 -0.011288489 0.000339304 0.011070562 0.012825110 0.000896662 0.008365620 0.001223005 0.011643680 -0.007428890 0.006026826 -0.000975732 -0.006488249 -0.006491915 -0.001188935 0.002931926 0.005764548 0.000855943 -0.003904732 -0.014438778 -0.001154420 0.002843124 -0.001265059 -0.001411626 -0.003512278 0.002298651 -0.003435971 -0.002474575 -0.003261659 -0.003424411 0.002492673 0.002085106 -0.001405057 0.000407402 0.001390212 -0.000468666 -0.006255868 -0.000856795 -0.008364129 0.000789384 -0.001216610 -0.000485183 -0.001597554 0.003497849 -0.000201480 0.000176457 -0.005209874 -0.000234735 -0.002932639 -0.000094428 -0.000616323 0.019683573 0.006830905 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -416.509763230560 -416.509797848863 -0.000034618303 -416.509795588762 0.000002260101 -416.509799098928 -0.000003510166 -416.509799174128 -0.000000075199 -416.509799189400 -0.000000015273 -416.509799191123 -0.000000001723 -416.509799191136 -0.000000000013 -416.509799191173 -0.000000000037 -416.509799191158 0.000000000015 -416.509799191 10 4.055117538462e+02 -2.067849645005e+03 6.927721943756e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=38602546. IVT= 71647 IEndB= 71647 NGot= 402653184 MDV= 365200557 LenX= 365200557 LenY= 365182955 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= 8646 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 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 -13.997256 -9.964369 -9.931532 -9.930949 -9.923291 -9.922963 -9.922417 -9.921349 -9.919945 -9.914339 -0.858126 -0.797535 -0.748304 -0.702163 -0.688356 -0.646954 -0.625999 -0.561037 -0.536459 -0.526153 -0.464621 -0.441029 -0.422922 -0.414891 -0.404271 -0.389410 -0.377128 -0.363255 -0.350935 -0.349249 -0.327166 -0.325164 -0.317086 -0.309863 -0.269893 -0.253863 -0.235733 -0.214018 -0.170244 -0.052416 -0.046865 -0.045575 0.043294 0.050903 0.054741 0.065994 0.084440 0.096172 0.099137 0.105842 0.124119 0.130673 0.141113 0.143267 0.149336 0.162275 0.174874 0.175561 0.180698 0.208114 0.209803 0.220907 0.226286 0.250434 0.261758 0.278032 0.292444 0.297502 0.308948 0.313948 0.325367 0.327792 0.334589 0.345277 0.364299 0.367738 0.384166 0.392177 0.406781 0.414247 0.417259 0.424294 0.431835 0.433464 0.445497 0.454174 0.475171 0.481735 0.517250 0.554179 0.570813 0.584416 0.613603 0.638773 0.668369 0.714832 0.742164 0.742873 0.756542 0.775653 0.826112 0.865168 0.929325 0.937544 0.945575 0.955075 0.992589 0.998744 1.050743 1.067315 1.082981 1.132982 1.137125 1.154774 1.174340 1.273357 1.331917 1.361372 1.421465 1.475808 7.464996 22.284004 22.505144 22.542900 22.569898 22.616711 22.624341 22.666984 22.694288 22.784399 31.520609 22.050250 15.957580 15.957050 15.957128 15.953595 15.954200 15.955381 15.955077 15.953751 15.957844 1.624652 1.385767 0.979100 1.593157 1.419961 1.515311 1.519822 1.531063 1.367728 1.519631 1.065793 1.171777 1.236580 1.167609 1.193566 1.271312 1.190150 1.212085 1.048451 1.175325 1.304962 1.139732 1.397691 1.391589 0.870889 0.756252 1.156661 1.123766 1.773640 1.385179 1.437182 1.458690 0.301429 0.326818 0.414772 1.287850 1.545800 1.171379 1.323938 1.257594 1.159594 1.245318 1.235005 0.933034 1.396797 0.908731 1.244378 1.416496 1.183443 1.516296 1.237001 1.406599 1.149812 1.598691 1.280455 1.342992 1.349211 1.888497 1.218725 1.229776 1.680829 1.366631 1.545451 1.470904 2.345938 2.000974 1.936814 1.606140 2.135088 1.725906 1.977358 1.848736 1.809475 1.842075 1.508272 2.517817 1.365093 1.922477 1.578860 2.317276 1.464717 2.174429 3.282145 2.144422 1.854847 2.321908 2.359885 2.522535 2.151990 2.168445 2.438094 2.972680 2.889382 2.966314 2.992542 2.950861 3.064408 3.037272 2.620963 2.553062 2.688212 2.691613 2.754880 2.693267 2.656244 2.640134 2.716553 2.925358 2.880323 4.028928 3.355000 57.405750 57.402311 57.387249 57.406091 57.409497 57.398817 57.387334 57.395633 57.385022 80.071757 4.055117538462D+02 PT1289.200S 2018-03-28T13:01:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N C C C C C C C C C H H H H H H H H H H 0.008583 -0.096892 -0.513663 -0.512912 0.275594 0.271591 -0.651429 -0.355146 -0.394892 -0.216161 -0.180774 0.219703 0.246194 0.244341 0.218272 0.232766 0.206348 0.232660 0.264268 0.251541 0.250010 0.00000 -9.92296 -9.92242 -9.92135 -9.91994 -9.91434 -0.85813 -0.79753 -0.74830 -0.70216 -0.68836 -0.64695 -0.62600 -0.56104 -0.53646 -0.52615 -0.46462 -0.44103 -0.42292 -0.41489 -0.40427 -0.38941 -0.37713 -0.36325 -0.35093 -0.34925 -0.32717 -0.32516 -0.31709 -0.30986 -0.26989 -0.25386 -0.23573 -0.21402 -0.17024 -0.05242 -0.04687 -0.04557 0.04329 0.05090 0.05474 0.06599 0.08444 0.09617 0.09914 0.10584 0.12412 0.13067 0.14111 0.14327 0.14934 0.16227 0.17487 0.17556 0.18070 0.20811 0.20980 0.22091 0.22629 0.25043 0.26176 0.27803 0.29244 0.29750 0.30895 0.31395 0.32537 0.32779 0.33459 0.34528 0.36430 0.36774 0.38417 0.39218 0.40678 0.41425 0.41726 0.42429 0.43184 0.43346 0.44550 0.45417 0.47517 0.48174 0.51725 0.55418 0.57081 0.58442 0.61360 0.63877 0.66837 0.71483 0.74216 0.74287 0.75654 0.77565 0.82611 0.86517 0.92932 0.93754 0.94558 0.95508 0.99259 0.99874 1.05074 1.06731 1.08298 1.13298 1.13712 1.15477 1.17434 1.27336 1.33192 1.36137 1.42146 1.47581 7.46500 22.28400 22.50514 22.54290 22.56990 22.61671 22.62434 22.66698 22.69429 22.78440 31.52061 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 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-0.22416 0.08928 0.26967 -0.10968 -0.30642 -0.39246 0.90456 0.42784 0.35785 -0.09781 -0.49996 0.36442 -0.59508 -0.57835 0.51619 0.25364 0.01105 0.02484 0.46044 -1.05396 -1.00392 -1.14331 0.53123 -1.51468 -1.06909 1.07524 0.13403 -0.56556 -0.02114 0.86158 -0.38877 0.45224 0.03931 -0.39205 0.19818 0.84714 -0.07020 -0.45330 0.24177 1.85655 -1.58829 1.16846 2.32447 1.31099 0.00131 -1.18610 -0.54478 0.13903 -0.79203 -0.26804 0.76454 0.22059 -1.47604 -0.50731 -0.07351 -0.91603 0.19522 0.06368 0.33772 0.46336 -0.62377 0.45348 -3.54256 1.06975 0.89240 0.99412 2.74622 0.17467 -0.79395 -0.06881 -0.11979 -0.03616 -0.07833 -0.05257 -0.05649 -0.04293 -0.05069 -0.05297 -0.01062 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.21397 0.78270 1.01149 1.31150 1.33726 0.24715 0.49531 0.54394 0.01246 0.02677 0.02176 1.15951 0.83079 0.84282 0.73473 1.06362 0.86915 1.04182 0.27276 0.07006 0.20078 1.17432 0.81412 0.73055 0.67796 0.81281 0.87859 0.94943 0.10130 0.13723 0.23497 1.17432 0.81413 0.73017 0.67784 0.85266 0.83791 0.95019 0.11112 0.12511 0.23788 1.17442 0.81386 0.75834 0.41361 0.90276 0.90926 0.77004 -0.05358 -0.14519 0.19394 1.17440 0.81389 0.75649 0.41523 0.90011 0.91260 0.77438 -0.05052 -0.14987 0.19052 1.17431 0.81434 0.73457 0.68233 0.91008 0.94762 0.81240 0.18735 0.24952 0.11654 1.17435 0.81402 0.74995 0.54748 0.89434 0.94417 0.78855 0.01893 0.21515 0.21548 1.17438 0.81408 0.75083 0.54863 0.89840 0.94197 0.77487 0.05411 0.20410 0.23658 1.17455 0.81401 0.75093 0.65237 0.77440 0.92017 0.82165 0.01367 0.02011 0.25418 1.17439 0.81412 0.75521 0.51747 0.92443 0.90363 0.78468 0.08610 -0.00130 0.22177 0.51302 0.26376 0.51152 0.24305 0.51163 0.24441 0.51312 0.26501 0.51360 0.25739 0.50970 0.28488 0.51360 0.25742 0.51224 0.22685 0.51475 0.23966 0.51242 0.23836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br N C C C C C C C C C H H H H H H H H H H -0.004299 -0.086040 -0.511284 -0.511337 0.262527 0.262773 -0.629052 -0.362424 -0.397942 -0.196023 -0.180508 0.223220 0.245429 0.243956 0.221879 0.229018 0.205422 0.228973 0.260905 0.245588 0.249221 0.00000 6.70908486e-01 -3.27859043e-01 -1.19117419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7053 -0.8333 -0.3028 1.9220 -82.0364 -66.5868 -77.4264 1.7110 -3.8792 0.5391 -6.6865 8.7630 -2.0765 1.7110 -3.8792 0.5391 73.7923 -34.0165 41.2638 26.5638 -20.7602 -4.6209 27.8366 -10.0565 11.5449 -4.0617 -2771.6821 -538.8351 -262.1645 99.3671 -204.8881 118.6763 31.7016 -153.8714 28.7805 -517.3194 -514.2992 -145.0842 4.2612 -47.0298 35.6465 0 -416.5097992 3.317E-9 7.024E-5 -4.9712714,6.5150909,-1.5438195,1.2720625,-2.8840742,0.4008062 C01 [X(C9H10Br1N1)] 0.6709085 -0.327859 -0.1191174 @ -0.000036019 0.000029170 -0.000013631 0.000267859 0.000026243 0.000241148 -0.000224193 0.000146374 0.000001082 -0.000160675 -0.000210216 -0.000013907 0.000082076 0.000018064 0.000001585 0.000068866 -0.000000805 0.000004362 0.000005052 0.000000106 -0.000118248 -0.000019627 0.000018190 -0.000007617 -0.000027597 -0.000039088 -0.000009326 -0.000033874 0.000019916 -0.000011205 0.000011322 0.000001905 0.000008109 -0.000007330 0.000007680 -0.000002129 0.000030438 0.000004749 -0.000036010 0.000021680 0.000006230 -0.000031859 -0.000010482 -0.000013604 0.000000026 0.000015378 -0.000012622 -0.000009314 -0.000002315 -0.000008023 0.000002683 0.000012488 -0.000000926 -0.000009492 0.000007184 -0.000002303 0.000002411 -0.000001486 0.000005235 0.000003582 0.000001256 0.000003726 -0.000002250 202.0069999999999 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000285848 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0069999999999 0 1 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10012.inp" -scrdir="/scratch/" chk=000285848-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285848 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 3 2 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 (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| 0.000393 0.000094 0.011658 0.002878 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.450302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 553.0559049755 131 299 131 39 39 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 21 21 21 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 0 202.0069999999999 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.610680 0.000000 5.592225 1.503838 0.000000 6.270269 1.505108 2.389515 0.000000 4.233512 2.403977 1.530870 2.392754 0.000000 4.764313 2.405536 2.394843 1.530054 1.417845 0.000000 7.115114 1.486654 2.482292 2.483185 3.231353 3.233329 0.000000 2.925344 3.773802 2.666905 3.738056 1.407637 2.460877 4.425851 0.000000 4.254942 3.777835 3.735491 2.673686 2.452408 1.407092 4.431668 2.859586 0.000000 1.970462 4.742863 3.894589 4.302779 2.411839 2.793912 5.339400 1.413439 2.439292 0.000000 2.924935 4.771380 4.331537 3.919960 2.821142 2.438698 5.366884 2.475652 1.418529 1.411050 0.000000 5.809411 2.157509 1.104141 3.321512 2.221158 3.280606 2.549404 2.986520 4.547732 4.324059 4.972766 0.000000 5.959453 2.147021 1.109132 2.894682 2.178601 2.998094 3.368442 3.125753 4.281067 4.356171 4.840528 1.786280 0.000000 6.756561 2.147211 2.896500 1.109197 3.000420 2.180540 3.367450 4.289176 3.135482 4.817746 4.383790 3.935424 2.994001 0.000000 6.896769 2.157544 3.320270 1.104286 3.277146 2.219898 2.548197 4.550014 2.997997 4.944036 4.346464 4.105030 3.933614 1.785827 0.000000 7.599715 2.122285 2.740469 3.431957 3.793171 4.114818 1.103901 4.866205 5.370858 5.946183 6.180793 2.397450 3.511394 4.202246 3.614539 0.000000 6.486439 2.195582 2.800229 2.798162 3.072586 3.073458 1.117422 4.048736 4.051822 4.805881 4.830670 2.771251 3.857212 3.854548 2.764670 1.800911 0.000000 7.988800 2.122178 3.430808 2.743852 4.114701 3.798014 1.103905 5.369298 4.879723 6.156438 5.976859 3.614588 4.202011 3.510439 2.400616 1.780682 1.801014 0.000000 3.023758 4.320106 2.983374 4.581471 2.191027 3.460861 4.901164 1.094157 3.953663 2.185205 3.463029 2.972454 3.301961 5.106972 5.440713 5.116276 4.562127 5.934834 0.000000 5.101586 4.324875 4.579670 2.988636 3.452926 2.186634 4.908944 3.955301 1.095768 3.430654 2.176962 5.440256 5.099401 3.308629 2.984494 5.939711 4.565933 5.132635 5.049328 0.000000 3.015375 5.804725 5.424046 4.845284 3.914768 3.435442 6.344466 3.459796 2.188640 2.177780 1.093762 6.054900 5.914013 5.251639 5.142894 7.193269 5.746891 6.883079 4.356289 2.514018 0.000000 C9H10BrN 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 0 202.0069999999999 AuxInfo=1/0/N:7,9,11,8,4,3,6,5,10,1,2/CRV:2.3,3.3,4.3,7.3,8.3,9.3/rA:21BrNCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4s5;s2;s5;s6;s1s8;s9s10;s3;s3;s4;s4;s7;s7;s7;s8;s9;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.3516679 0.3413940 0.3134682 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= 3655 NPrTT= 18201 LenC2= 3575 LenP2D= 12830. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 131 RedAO= T EigKep= 7.08D-04 NBF= 131 NBsUse= 131 1.00D-06 EigRej= -1.00D+00 NBFU= 131 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -416.361105114853 -416.406843703336 -0.045738588483 -416.505646687791 -0.098802984454 -416.504021592239 0.001625095551 -416.508871018894 -0.004849426655 -416.509825020219 -0.000954001325 -416.509841813737 -0.000016793519 -416.509843288955 -0.000001475218 -416.509843357783 -0.000000068828 -416.509843371084 -0.000000013301 -416.509843376007 -0.000000004923 -416.509843376071 -0.000000000064 -416.509843376096 -0.000000000025 -416.509843376098 -0.000000000001 -416.509843376 14 4.055114648435e+02 -2.067848988393e+03 6.927717751976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=38602762. IVT= 71863 IEndB= 71863 NGot= 402653184 MDV= 365200341 LenX= 365200341 LenY= 365182739 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652839 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=38537304. 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= 8646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 65 vectors produced by pass 0 Test12= 5.44D-15 1.52D-09 XBig12= 2.84D+02 7.39D+00. AX will form 65 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.44D-15 1.52D-09 XBig12= 5.81D+01 1.36D+00. 63 vectors produced by pass 2 Test12= 5.44D-15 1.52D-09 XBig12= 5.09D-01 1.57D-01. 63 vectors produced by pass 3 Test12= 5.44D-15 1.52D-09 XBig12= 4.83D-04 3.52D-03. 40 vectors produced by pass 4 Test12= 5.44D-15 1.52D-09 XBig12= 4.25D-08 4.71D-05. 4 vectors produced by pass 5 Test12= 5.44D-15 1.52D-09 XBig12= 2.68D-12 1.55D-07. 1 vectors produced by pass 6 Test12= 5.44D-15 1.52D-09 XBig12= 8.12D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.065 4.727 109.902 -4.107 4.658 64.458 282.943 15.310 217.477 -15.121 15.193 101.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.600S 2018-03-28T13:04:22.000+02:00 -13.99728 -9.96438 -9.93153 -9.93095 -9.92330 -9.92297 -9.92243 -9.92136 -9.91996 -9.91434 -0.85813 -0.79755 -0.74831 -0.70217 -0.68836 -0.64696 -0.62600 -0.56104 -0.53646 -0.52616 -0.46463 -0.44103 -0.42293 -0.41489 -0.40427 -0.38941 -0.37713 -0.36326 -0.35094 -0.34925 -0.32717 -0.32517 -0.31709 -0.30987 -0.26990 -0.25387 -0.23574 -0.21402 -0.17026 -0.05242 -0.04687 -0.04558 0.04330 0.05092 0.05476 0.06599 0.08444 0.09617 0.09913 0.10584 0.12411 0.13067 0.14110 0.14326 0.14933 0.16227 0.17487 0.17555 0.18069 0.20811 0.20978 0.22090 0.22627 0.25042 0.26174 0.27801 0.29242 0.29749 0.30894 0.31395 0.32537 0.32779 0.33459 0.34527 0.36429 0.36774 0.38414 0.39215 0.40676 0.41422 0.41728 0.42426 0.43183 0.43348 0.44545 0.45416 0.47516 0.48172 0.51723 0.55415 0.57078 0.58440 0.61360 0.63877 0.66833 0.71484 0.74214 0.74284 0.75654 0.77563 0.82608 0.86518 0.92932 0.93755 0.94557 0.95506 0.99257 0.99873 1.05073 1.06731 1.08297 1.13296 1.13710 1.15475 1.17433 1.27334 1.33190 1.36136 1.42146 1.47578 7.46498 22.28400 22.50514 22.54290 22.56989 22.61671 22.62434 22.66698 22.69428 22.78439 31.52059 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 Br N C C C C C C C C C H H H H H H H H H H -0.004294 -0.086135 -0.511175 -0.511250 0.262304 0.262704 -0.629005 -0.362275 -0.397787 -0.196093 -0.180498 0.223202 0.245420 0.243961 0.221848 0.229005 0.205406 0.228969 0.260900 0.245567 0.249228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N C C C C C C C C C -0.004294 -0.086135 -0.042553 -0.045441 0.262304 0.262704 0.034374 -0.101375 -0.152220 -0.196093 0.068730 0.00000 6.87453619e-01 2.21773926e-01 2.23557349e-01 1.70065033e+02 4.72652200e+00 1.09902416e+02 -4.10663559e+00 4.65782839e+00 6.44579045e+01 -0.0002 -0.0002 0.0004 4.0285 7.7064 11.3000 58.6949 105.1517 163.4966 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.5972 105.1455 163.4964 181.8480 216.7974 259.9712 270.2678 356.9842 360.3951 416.2323 444.1446 518.9137 531.3524 628.6241 664.0000 695.3715 765.1007 806.6877 832.0282 844.0284 877.9170 943.3264 968.4789 982.4293 987.3113 1053.8980 1068.4256 1099.3092 1117.5437 1137.8506 1162.2520 1205.3587 1212.2637 1246.7621 1260.5886 1285.8660 1298.0051 1375.8249 1399.1273 1426.0051 1453.2281 1456.1994 1467.7304 1472.1835 1476.2801 1584.0596 1604.5127 2883.0944 2966.3187 2967.5312 3033.5305 3051.8814 3056.3691 3087.3096 3134.2515 3155.5394 3169.6024 3.5630 3.5637 5.2371 3.0332 1.0947 9.9463 4.4916 1.9395 2.8345 2.8624 2.6549 4.3254 4.4872 6.1797 6.1367 3.4762 3.9303 1.6170 2.6340 5.4677 1.4303 1.4614 1.8390 2.1824 2.2216 2.2383 1.7454 2.6192 1.3741 1.3308 1.7204 2.9596 1.5615 1.2881 1.3188 1.2844 1.8971 5.6773 3.8293 1.1812 2.2709 1.0859 1.1452 1.0524 1.0485 7.8927 7.5095 1.0532 1.0668 1.0675 1.0768 1.0960 1.0969 1.1009 1.0899 1.0928 1.0956 0.0072 0.0232 0.0825 0.0591 0.0303 0.3961 0.1933 0.1456 0.2169 0.2922 0.3086 0.6862 0.7464 1.4388 1.5941 0.9904 1.3556 0.6200 1.0743 2.2949 0.6495 0.7662 1.0163 1.2411 1.2759 1.4648 1.1739 1.8649 1.0111 1.0152 1.3693 2.5334 1.3521 1.1797 1.2348 1.2513 1.8832 6.3317 4.4165 1.4151 2.8256 1.3567 1.4535 1.3438 1.3463 11.6686 11.3907 5.1578 5.5306 5.5385 5.8383 6.0143 6.0372 6.1823 6.3083 6.4113 6.4847 0.6046 0.9391 1.0503 1.1927 0.1655 4.3013 1.9157 13.0845 1.0124 6.8044 0.6895 4.1609 15.6012 19.4072 11.7332 5.4765 12.6269 32.1987 6.0475 36.9543 7.8510 6.6226 20.8665 1.4005 12.4248 26.1674 12.2397 12.5622 7.4757 2.2699 13.7247 7.8938 0.3714 3.5370 2.0301 1.2886 7.2533 2.3717 25.3500 2.9806 48.3031 13.1470 7.0341 18.0834 3.8593 11.8056 13.5644 94.8906 45.2723 37.6393 51.1614 12.7898 24.0519 29.0640 9.6023 2.9697 6.2782 35 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.04 -0.02 0.06 -0.01 -0.01 0.07 0.02 0.04 -0.12 0.03 0.00 -0.01 0.01 0.02 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