Gaussian 09 GINC-KIMIK2133 CBGUSER 000063104 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.94039999999984 0 1 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7578.inp" -scrdir="/scratch/" chk=000063104.chk nprocshared=8 mem=31GB #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 000063104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 16 11 13 14 15 6 7 8 9 10 11 17 12 18 14 19 13 20 15 15 21 16 16 22 1.729 1.7213 1.7212 1.7287 1.4469 1.3949 1.3949 1.3948 1.395 1.3948 1.0874 1.3948 1.0865 1.3949 1.0874 1.3948 1.0874 1.3949 1.3949 1.0871 1.3948 1.3948 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 9 5 5 11 5 5 12 6 6 14 6 6 13 1 1 7 8 8 15 2 2 10 3 3 9 4 4 11 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 11 17 17 12 18 18 14 19 19 13 20 20 7 15 15 15 21 21 10 16 16 9 16 16 11 12 12 14 22 22 120.0344 119.967 119.9986 120.009 120.012 119.979 120.0016 121.6195 118.3485 120.0024 122.6313 117.3372 120.0146 121.7792 118.1779 120.0107 121.8023 118.1565 117.8557 122.1481 119.9961 119.9942 119.0521 120.9523 120.0063 119.9928 120.0009 120.0106 119.9936 119.9957 122.1866 117.8062 120.0071 119.999 119.9962 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 17 17 5 5 18 18 6 6 19 19 6 6 20 20 1 1 7 7 8 8 21 21 2 2 10 10 3 3 9 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 10 9 10 11 17 11 17 12 18 12 18 14 19 14 19 13 20 13 20 1 15 1 15 15 21 15 21 3 16 3 16 2 16 2 16 4 12 4 12 4 11 4 11 14 22 14 22 13 22 13 22 149.9967 -30.0219 -30.0 149.9814 179.9973 -2.0431 -0.006 177.9535 179.9966 -2.0198 0.0 177.9836 179.9897 -1.9824 0.0083 178.0362 -179.9908 -2.0379 -0.0093 177.9436 -179.9803 0.006 1.994 -178.0197 0.006 179.5827 -178.0824 1.4943 -179.9971 -0.0031 1.9047 -178.1013 179.9347 0.0052 1.908 -178.0215 -0.0182 179.9857 179.996 0.0 179.9978 -0.006 0.4293 -179.5745 -179.9295 0.0547 0.0 179.9842 179.993 0.0088 -0.0011 -179.9853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 7750 NPrTT= 37478 LenC2= 6451 LenP2D= 20467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.49D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01431 0.01938 0.01941 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02160 0.02160 0.02174 0.14484 0.15989 0.15991 0.16000 0.16004 0.16027 0.17089 0.22439 0.23502 0.23512 0.24025 0.24721 0.24996 0.24999 0.25000 0.25000 0.25024 0.25052 0.27557 0.32639 0.33069 0.33453 0.35060 0.35119 0.35124 0.35147 0.35199 0.35456 0.39811 0.42298 0.42368 0.42668 0.43074 0.46298 0.46473 0.46480 0.46484 0.46484 0.46488 0.46540 0.50280 RFO step: Lambda=-4.56886414D-06. 1 2 3 0.00221523 0.00000192 0.00000000 0.00000122 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.42355 3.43710 3.43802 3.41849 2.81840 2.68340 2.68713 2.68715 2.68697 2.65885 2.06772 2.66053 2.06828 2.65584 2.06603 2.65557 2.06629 2.66809 2.66564 2.06714 2.66240 2.66210 2.06440 2.10387 2.11606 2.06326 2.10183 2.10511 2.07624 2.10789 2.10476 2.06993 2.11163 2.09621 2.07475 2.08535 2.10615 2.09105 2.08558 2.10618 2.09077 2.06797 2.11386 2.10131 2.09654 2.10609 2.08049 2.07469 2.06781 2.14064 2.07488 2.06748 2.14078 2.12024 2.07720 2.08574 2.03777 2.12288 2.12254 2.57567 -0.56785 -0.56636 2.57331 3.14087 -0.03859 -0.00029 3.10343 -3.14037 -0.03624 0.00079 3.10492 3.13832 -0.04151 -0.00138 3.10197 -3.14034 -0.03755 -0.00065 3.10215 3.13148 0.00005 0.02702 -3.10442 -0.00105 3.12811 -3.10563 0.02353 3.13389 0.00234 0.03020 -3.10135 3.13299 0.00188 0.02985 -3.10126 0.01230 -3.13145 -3.13972 -0.00029 3.14027 0.00078 0.01093 -3.12856 -3.13214 0.00929 -0.00099 3.14044 -3.13274 0.00901 -0.00115 3.14060 -0.00059 0.00030 0.00032 -0.00073 -0.00062 -0.00015 -0.00046 -0.00013 -0.00011 0.00014 -0.00008 0.00011 -0.00001 -0.00015 -0.00003 -0.00013 -0.00004 -0.00033 0.00008 -0.00012 -0.00006 -0.00003 -0.00012 -0.00009 -0.00022 0.00031 0.00001 -0.00008 0.00007 -0.00022 0.00002 0.00020 -0.00009 0.00009 0.00000 -0.00008 0.00007 0.00001 -0.00006 0.00006 0.00000 -0.00019 0.00016 0.00003 -0.00011 -0.00009 0.00020 -0.00008 -0.00002 0.00010 -0.00009 -0.00004 0.00013 0.00018 -0.00027 0.00009 -0.00016 0.00008 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00061 0.00116 0.00117 0.00046 -0.00015 0.00003 -0.00008 0.00006 0.00003 -0.00023 -0.00011 -0.00007 -0.00008 -0.00032 -0.00017 -0.00032 -0.00017 -0.00033 -0.00017 -0.00007 -0.00017 -0.00017 -0.00020 -0.00006 -0.00006 0.00012 0.00001 -0.00003 0.00002 -0.00029 0.00003 0.00026 0.00005 -0.00023 0.00017 -0.00028 0.00003 0.00024 -0.00028 0.00002 0.00025 -0.00013 -0.00005 0.00018 -0.00024 0.00026 -0.00002 -0.00030 -0.00033 0.00063 -0.00029 -0.00033 0.00062 -0.00003 -0.00015 0.00018 -0.00071 0.00036 0.00036 -0.00110 -0.00108 -0.00110 -0.00108 0.00005 -0.00007 0.00005 -0.00007 0.00006 -0.00008 0.00006 -0.00008 0.00008 -0.00012 0.00006 -0.00015 0.00006 -0.00007 0.00008 -0.00005 -0.00007 -0.00014 0.00006 -0.00002 -0.00009 -0.00012 0.00006 0.00002 -0.00006 -0.00014 0.00014 0.00006 -0.00004 -0.00013 0.00008 -0.00001 0.00007 0.00003 0.00014 0.00011 -0.00003 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00005 0.00007 0.00001 -0.00002 0.00009 0.00006 -0.00205 0.00045 0.00048 -0.00240 -0.00139 -0.00028 -0.00091 -0.00025 -0.00020 0.00052 -0.00014 0.00035 0.00003 -0.00007 0.00005 -0.00004 0.00001 -0.00045 0.00036 -0.00029 0.00004 0.00011 -0.00022 -0.00031 -0.00081 0.00111 0.00007 -0.00028 0.00021 -0.00078 -0.00011 0.00091 -0.00041 0.00057 -0.00012 -0.00018 0.00032 -0.00010 -0.00009 0.00030 -0.00018 -0.00069 0.00063 0.00006 -0.00028 -0.00086 0.00114 -0.00017 0.00005 0.00012 -0.00021 -0.00001 0.00022 0.00071 -0.00100 0.00029 -0.00027 0.00012 0.00016 -0.00265 -0.00242 -0.00261 -0.00238 -0.00021 0.00070 -0.00025 0.00067 -0.00048 0.00086 -0.00045 0.00089 -0.00019 0.00109 -0.00042 0.00087 -0.00055 0.00053 -0.00032 0.00076 0.00082 0.00070 -0.00006 -0.00018 0.00069 0.00121 -0.00064 -0.00013 0.00073 0.00081 -0.00055 -0.00047 0.00061 0.00073 -0.00046 -0.00035 -0.00099 -0.00057 -0.00087 -0.00045 0.00017 -0.00024 -0.00032 -0.00073 -0.00024 -0.00034 -0.00036 -0.00046 -0.00034 -0.00024 -0.00042 -0.00032 -0.00144 0.00161 0.00165 -0.00193 -0.00155 -0.00025 -0.00099 -0.00019 -0.00016 0.00030 -0.00026 0.00028 -0.00005 -0.00038 -0.00012 -0.00035 -0.00015 -0.00079 0.00020 -0.00035 -0.00014 -0.00006 -0.00042 -0.00036 -0.00086 0.00123 0.00007 -0.00031 0.00023 -0.00107 -0.00007 0.00117 -0.00035 0.00034 0.00005 -0.00046 0.00035 0.00014 -0.00037 0.00033 0.00007 -0.00082 0.00058 0.00024 -0.00052 -0.00060 0.00113 -0.00047 -0.00027 0.00074 -0.00050 -0.00034 0.00084 0.00068 -0.00115 0.00047 -0.00099 0.00048 0.00051 -0.00374 -0.00349 -0.00371 -0.00346 -0.00016 0.00064 -0.00019 0.00060 -0.00042 0.00078 -0.00039 0.00081 -0.00012 0.00097 -0.00037 0.00072 -0.00049 0.00046 -0.00024 0.00071 0.00076 0.00056 0.00000 -0.00020 0.00060 0.00108 -0.00059 -0.00011 0.00067 0.00067 -0.00041 -0.00041 0.00057 0.00060 -0.00038 -0.00035 -0.00092 -0.00054 -0.00073 -0.00035 0.00015 -0.00023 -0.00032 -0.00069 -0.00028 -0.00036 -0.00031 -0.00039 -0.00033 -0.00026 -0.00033 -0.00026 3.42211 3.43871 3.43967 3.41656 2.81686 2.68315 2.68614 2.68696 2.68681 2.65914 2.06746 2.66081 2.06823 2.65545 2.06590 2.65522 2.06613 2.66731 2.66584 2.06679 2.66227 2.66203 2.06398 2.10351 2.11519 2.06449 2.10190 2.10481 2.07648 2.10682 2.10469 2.07110 2.11128 2.09655 2.07480 2.08490 2.10650 2.09120 2.08521 2.10651 2.09084 2.06714 2.11444 2.10156 2.09602 2.10549 2.08161 2.07423 2.06754 2.14138 2.07438 2.06714 2.14162 2.12093 2.07605 2.08621 2.03678 2.12335 2.12305 2.57193 -0.57134 -0.57007 2.56985 3.14071 -0.03795 -0.00049 3.10404 -3.14079 -0.03546 0.00041 3.10573 3.13820 -0.04054 -0.00175 3.10269 -3.14083 -0.03709 -0.00089 3.10286 3.13224 0.00061 0.02701 -3.10462 -0.00045 3.12920 -3.10622 0.02343 3.13456 0.00301 0.02979 -3.10176 3.13356 0.00248 0.02947 -3.10162 0.01137 -3.13199 -3.14046 -0.00063 3.14042 0.00055 0.01061 -3.12926 -3.13242 0.00893 -0.00130 3.14006 -3.13308 0.00876 -0.00149 3.14035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000725 0.000151 0.006631 0.002215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.520072e-06 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 16 11 13 14 15 6 7 8 9 10 11 17 12 18 14 19 13 20 15 15 21 16 16 22 1.8117 1.8188 1.8193 1.809 1.4914 1.42 1.422 1.422 1.4219 1.407 1.0942 1.4079 1.0945 1.4054 1.0933 1.4053 1.0934 1.4119 1.4106 1.0939 1.4089 1.4087 1.0924 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 7 5 5 9 5 5 11 5 5 12 6 6 14 6 6 13 1 1 7 8 8 15 2 2 10 3 3 9 4 4 11 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 11 17 17 12 18 18 14 19 19 13 20 20 7 15 15 15 21 21 10 16 16 9 16 16 11 12 12 14 22 22 120.5429 121.2412 118.2159 120.4258 120.6141 118.9601 120.7729 120.5941 118.5984 120.9877 120.104 118.8742 119.482 120.6733 119.8085 119.495 120.6753 119.7925 118.4859 121.1151 120.3964 120.1229 120.6702 119.2031 118.8713 118.4766 122.6495 118.8819 118.458 122.6577 121.481 119.0147 119.5042 116.7556 121.632 121.6124 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 17 17 5 5 18 18 6 6 19 19 6 6 20 20 1 1 7 7 8 8 21 21 2 2 10 10 3 3 9 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 9 10 9 10 11 17 11 17 12 18 12 18 14 19 14 19 13 20 13 20 1 15 1 15 15 21 15 21 3 16 3 16 2 16 2 16 4 12 4 12 4 11 4 11 14 22 14 22 13 22 13 147.575 -32.5352 -32.4501 147.4397 179.9588 -2.2109 -0.0168 177.8135 -179.9299 -2.0766 0.0455 177.8989 179.8125 -2.3785 -0.0791 177.7299 -179.9284 -2.1514 -0.037 177.74 179.4208 0.0028 1.5479 -177.8701 -0.0602 179.2277 -177.9394 1.3484 179.5587 0.134 1.7305 -177.6942 179.5072 0.1077 1.7102 -177.6892 0.7045 -179.419 -179.893 -0.0165 179.9244 0.0449 0.6262 -179.2534 -179.4583 0.5324 -0.0566 179.934 -179.493 0.5163 -0.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.94039999999984 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97460 1.00953 1.09172 0.91990 1.79812 1.78971 1.80076 0.22711 0.22797 0.22754 0.87106 0.76245 0.89760 0.81774 0.66602 0.91996 0.74382 1.22404 0.97447 1.00969 1.08964 0.92450 1.79994 1.78700 1.80192 0.22703 0.22799 0.22751 0.89356 0.72989 0.91160 0.86818 0.60529 0.94797 0.74382 1.22404 0.97445 1.00970 1.08957 0.92434 1.79708 1.79001 1.80177 0.22723 0.22777 0.22752 0.85745 0.76793 0.90975 0.80889 0.66820 0.94531 0.74382 1.22403 0.97455 1.00969 1.09123 0.91932 1.78288 1.80335 1.80238 0.22837 0.22683 0.22743 0.67697 0.93633 0.91798 0.51934 0.92875 0.95178 1.17427 0.81380 0.75906 0.38975 0.92627 0.91977 0.80271 -0.13095 -0.22208 0.13903 1.17429 0.81379 0.76075 0.38125 0.92968 0.92924 0.78495 -0.13361 -0.28119 0.18967 1.17430 0.81392 0.74881 0.54134 0.90849 0.93318 0.80492 0.01695 0.20503 0.20884 1.17432 0.81398 0.75140 0.54713 0.93122 0.91944 0.79166 0.10573 0.15665 0.21629 1.17429 0.81393 0.74683 0.54153 0.91047 0.94313 0.79822 0.02615 0.20566 0.21531 1.17429 0.81393 0.74680 0.54229 0.91519 0.93823 0.79859 0.04459 0.18073 0.21875 1.17433 0.81387 0.74135 0.65975 0.91947 0.84109 0.84742 0.01359 -0.07690 0.20767 1.17435 0.81401 0.75290 0.51396 0.92940 0.91588 0.78710 0.00727 0.11432 0.20813 1.17435 0.81393 0.74970 0.63051 0.94202 0.83034 0.83063 0.00144 -0.05305 0.24288 1.17435 0.81393 0.74983 0.62901 0.91942 0.85396 0.82980 -0.00876 -0.04447 0.24250 1.17433 0.81390 0.74508 0.63737 0.80457 0.94037 0.86415 -0.04178 0.00199 0.20847 1.17431 0.81401 0.74933 0.51092 0.95406 0.89164 0.79868 0.17996 -0.05899 0.19753 0.51472 0.21458 0.51873 0.22762 0.51572 0.21802 0.51574 0.21721 0.51455 0.22275 0.51127 0.21147 0.6041 -1.1592 -0.4213 1.3734 -129.2078 -115.8097 -121.6117 3.5735 1.3064 2.0570 -6.9981 6.4001 0.5981 3.5735 1.3064 2.0570 69.4164 -45.4228 -11.0703 -10.7227 -18.4485 -7.6270 5.7015 -11.5011 -8.0834 -1.7492 -7578.8513 -1939.1102 -258.0011 130.9802 37.2719 93.5577 28.5520 22.6524 14.8630 -1616.8357 -1319.3533 -374.7703 20.2515 17.2625 27.5176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.94039999999984 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683861 0.000000 9.234278 5.552836 0.000000 3.292837 9.597665 9.588131 0.000000 4.110339 5.310309 5.308580 4.656687 0.000000 5.294046 4.112464 4.113134 6.148115 1.491433 0.000000 2.773670 5.572977 6.515716 4.124682 1.419996 2.528488 0.000000 4.623813 6.523995 5.583585 4.099495 1.421969 2.538939 2.438793 0.000000 6.505701 4.621159 2.784795 6.975390 2.528721 1.421981 3.759540 3.026965 0.000000 5.543100 2.784095 4.621489 6.981737 2.531009 1.421882 3.016053 3.768777 2.449852 0.000000 1.811664 6.913728 7.696207 2.816642 2.457739 3.822854 1.407002 2.812517 4.939063 4.397992 0.000000 4.120617 7.702409 6.927159 2.781653 2.462845 3.832666 2.818543 1.407891 4.410006 4.946805 2.438219 0.000000 6.883717 1.818835 4.078344 8.364366 3.813037 2.442144 4.395016 4.934676 2.802364 1.405268 5.789288 6.210854 0.000000 7.665047 4.078013 1.819320 8.359270 3.811595 2.442190 4.924783 4.405823 1.405409 2.802205 6.202234 5.801154 2.399257 0.000000 2.814105 7.876617 7.881315 1.808989 2.847914 4.339336 2.446097 2.442392 5.208846 5.206276 1.411894 1.410596 6.575849 6.577928 0.000000 7.870419 2.781499 2.781537 9.013971 4.357309 2.865879 5.225675 5.236283 2.469083 2.469006 6.602516 6.612975 1.408884 1.408720 7.205213 0.000000 2.865496 4.970500 6.696457 4.973052 2.189793 2.756513 1.094188 3.440047 4.063801 2.758445 2.156558 3.912046 4.048585 5.011879 3.426528 5.049944 0.000000 5.717915 6.703601 4.979830 4.941870 2.186576 2.764305 3.436842 1.094486 2.767821 4.071218 3.906482 2.160611 5.020338 4.058123 3.425912 5.059201 4.357380 0.000000 6.693783 5.713818 2.900363 6.703306 2.757152 2.191689 4.062522 2.771187 1.093294 3.448056 5.028840 4.060873 3.894990 2.167508 5.035606 3.448760 4.572592 2.293154 0.000000 4.936357 2.899393 5.714271 6.714878 2.760952 2.191736 2.761478 4.070020 3.448216 1.093432 4.047858 5.034223 2.167322 3.894962 5.030920 3.448750 2.284614 4.578646 4.365876 0.000000 4.980074 8.638760 7.388466 2.890607 3.456015 4.716410 3.912337 2.179429 5.088013 5.895671 3.425764 1.093885 7.099136 6.457953 2.166120 7.382133 5.005798 2.494554 4.568942 6.042215 0.000000 8.899300 2.926474 2.925841 10.106396 5.449740 3.958310 6.293228 6.303700 3.460233 3.460294 7.678825 7.689308 2.189238 2.188886 8.297644 1.092431 6.054069 6.063208 4.349732 4.349880 8.432838 0.000000 0.5572273 0.1456321 0.1189356 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= 186 186 191 191 191 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 7750 NPrTT= 37478 LenC2= 6398 LenP2D= 20145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 187 187 187 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.82264259563 -2299.83077119868 -0.008128603053 -2300.05023842328 -0.219467224606 -2300.01878275562 0.031455667669 -2300.12750290497 -0.108720149356 -2300.13336954467 -0.005866639702 -2300.13381833296 -0.000448788284 -2300.13385222042 -0.000033887463 -2300.13385643103 -0.000004210608 -2300.13405553942 -0.000199108391 -2300.13405539360 0.000000145822 -2300.13405542644 -0.000000032842 -2300.13405594242 -0.000000515979 -2300.13405595761 -0.000000015192 -2300.13405595801 -0.000000000400 -2300.13405595806 -0.000000000045 -2300.13405595810 -0.000000000039 -2300.13405596 17 2.293899142733e+03 -8.208716121984e+03 2.230848785270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078263. IVT= 146298 IEndB= 146298 NGot= 4160749568 MDV= 3941978766 LenX= 3941978766 LenY= 3941936709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37670946e-01 -4.56079858e-01 -1.65769248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.023315438 0.029209894 0.010638883 0.019104502 0.038138060 -0.006788697 0.025070664 -0.034496786 0.007808594 -0.039336649 -0.002233265 -0.000575048 0.002976422 0.000205376 0.000234089 0.003451072 0.001413846 0.000268048 -0.005680102 0.005476787 0.002155890 -0.010724971 -0.012657479 -0.004350035 0.006885780 -0.015890997 0.003481699 0.004612397 0.016639802 -0.003093384 0.015308390 -0.010985833 -0.004648320 0.005568300 -0.008402382 -0.002587709 -0.016490691 -0.030105012 0.005796780 -0.021175557 0.027176106 -0.006808647 0.013906950 -0.003833369 -0.001205815 0.020274468 0.001696824 0.000517017 0.002510785 0.002762771 0.001338761 0.005720633 -0.001519186 -0.001023221 -0.003898511 -0.002742793 0.000876553 -0.004336721 0.002157953 -0.001062582 -0.005099071 -0.002394958 -0.001073208 0.004667347 0.000384641 0.000100352 0.039336649 0.013211676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2300.15347541381 -2300.15392944229 -0.000454028483 -2300.15389848106 0.000030961226 -2300.15394468461 -0.000046203545 -2300.15416336036 -0.000218675747 -2300.15416099887 0.000002361483 -2300.15416401512 -0.000003016247 -2300.15416397014 0.000000044985 -2300.15416403534 -0.000000065208 -2300.15416403605 -0.000000000701 -2300.15416403634 -0.000000000291 -2300.15416403632 0.000000000019 -2300.15416403635 -0.000000000037 -2300.15416404 13 2.292653816970e+03 -8.138575295803e+03 2.196480708800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078263. IVT= 146298 IEndB= 146298 NGot= 4160749568 MDV= 3941978766 LenX= 3941978766 LenY= 3941936709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97489 1.00982 1.09345 0.92357 1.79722 1.78953 1.80050 0.22751 0.22835 0.22781 0.85561 0.75533 0.89124 0.83255 0.70289 0.92838 0.74384 1.22401 0.97474 1.01012 1.09031 0.93059 1.79948 1.78606 1.80186 0.22743 0.22857 0.22782 0.88319 0.71132 0.90724 0.89021 0.64252 0.96283 0.74384 1.22401 0.97473 1.01014 1.09020 0.93052 1.79644 1.78930 1.80167 0.22768 0.22831 0.22784 0.84427 0.75267 0.90476 0.83349 0.70385 0.95972 0.74384 1.22400 0.97485 1.00991 1.09360 0.92138 1.78133 1.80337 1.80255 0.22891 0.22707 0.22762 0.65165 0.93362 0.91767 0.54623 0.94557 0.96393 1.17436 0.81388 0.75492 0.44826 0.90287 0.90292 0.79674 -0.13332 -0.18432 0.14296 1.17437 0.81387 0.75674 0.44380 0.90601 0.91207 0.77802 -0.12914 -0.23992 0.19604 1.17435 0.81396 0.74962 0.55595 0.89864 0.92441 0.80067 0.01217 0.20288 0.21393 1.17437 0.81402 0.75156 0.56175 0.92095 0.90786 0.78804 0.09975 0.15380 0.21801 1.17433 0.81398 0.74780 0.55683 0.90077 0.93612 0.79257 0.01810 0.20424 0.21944 1.17433 0.81398 0.74785 0.55735 0.90772 0.92914 0.79285 0.03573 0.17807 0.22163 1.17445 0.81390 0.73941 0.69205 0.89775 0.81559 0.83359 -0.01058 -0.06761 0.20108 1.17438 0.81406 0.75384 0.52458 0.91857 0.90941 0.78757 0.00052 0.11742 0.21010 1.17450 0.81393 0.74865 0.66220 0.92285 0.79081 0.82040 -0.04318 -0.03760 0.23840 1.17450 0.81394 0.74887 0.66025 0.89597 0.81887 0.81905 -0.04368 -0.03816 0.23815 1.17445 0.81394 0.74242 0.67571 0.77157 0.92376 0.85094 -0.02923 -0.01515 0.20288 1.17435 0.81405 0.75153 0.53310 0.95588 0.87868 0.79204 0.17409 -0.03123 0.19885 0.51072 0.21884 0.51451 0.23456 0.51112 0.21890 0.51099 0.21769 0.51015 0.22796 0.50623 0.20704 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 Cl Cl Cl Cl C C C C C C C C C C C C H H H H H H -0.006490 -0.042152 -0.043468 0.002896 0.380736 0.388132 -0.346582 -0.390104 -0.364188 -0.358633 -0.089636 -0.210448 -0.090969 -0.087764 -0.111285 -0.241333 0.270444 0.250924 0.269980 0.271320 0.261891 0.286731 0.00000 2.20915933e-01 -5.27761363e-01 -2.07997387e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5615 -1.3414 -0.5287 1.5473 -132.1761 -117.5563 -122.5137 4.2571 1.6429 2.4641 -8.0941 6.5257 1.5684 4.2571 1.6429 2.4641 74.6393 -48.1928 -14.2395 -15.4342 -20.1101 -10.0268 5.5886 -12.3314 -9.4518 -1.2012 -8059.3786 -2014.0521 -292.0047 148.0558 48.8346 97.1293 39.9222 31.0946 26.0009 -1724.4489 -1408.0605 -390.8733 30.4254 21.3741 29.4381 0 -2300.154164 3.991E-9 2.523E-4 -6.0177304,4.8516934,1.166037,3.1650813,1.2214889,1.8320192 C01 [X(C12H6Cl4)] 0.2209159 -0.5277614 -0.2079974 @ 0.000408003 -0.000397042 -0.000172377 0.000113784 0.000279531 -0.000054435 0.000170429 -0.000259744 0.000053690 0.000735313 -0.000053705 -0.000004426 -0.000112439 -0.000174726 -0.000067429 -0.000325453 -0.000131619 -0.000032047 0.000354666 0.000316674 0.000227715 0.000592208 0.000311715 -0.000004161 -0.000021977 -0.000029556 0.000127658 -0.000059249 0.000037267 -0.000118808 -0.000678968 -0.000109982 -0.000017346 -0.000451623 -0.000217337 -0.000096575 -0.000316516 -0.000498940 0.000099657 -0.000445840 0.000448128 -0.000126971 -0.000425405 0.000523511 0.000187477 0.000320116 0.000046784 0.000004463 0.000044874 -0.000090836 -0.000057673 -0.000041634 -0.000022278 0.000025734 0.000038079 0.000006089 -0.000035104 0.000044077 -0.000008062 0.000028498 0.000181373 0.000030542 0.000044336 -0.000123816 -0.000006414 -0.000011877 285.94039999999984 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000063104 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 285.94039999999984 0 1 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8188.inp" -scrdir="/scratch/" chk=000063104-Freq.chk nprocshared=8 mem=31GB #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 000063104 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000705 0.000256 0.012320 0.004490 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.367182e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.2866484380 204 456 204 73 73 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 22 22 22 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 0 285.94039999999984 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.683860 0.000000 9.234277 5.552836 0.000000 3.292837 9.597665 9.588130 0.000000 4.110338 5.310309 5.308580 4.656687 0.000000 5.294046 4.112464 4.113134 6.148115 1.491434 0.000000 2.773669 5.572977 6.515716 4.124682 1.419996 2.528489 0.000000 4.623812 6.523995 5.583585 4.099494 1.421969 2.538939 2.438793 0.000000 6.505701 4.621159 2.784795 6.975390 2.528721 1.421980 3.759540 3.026964 0.000000 5.543100 2.784094 4.621489 6.981737 2.531010 1.421883 3.016054 3.768777 2.449853 0.000000 1.811663 6.913729 7.696207 2.816642 2.457739 3.822854 1.407002 2.812517 4.939063 4.397992 0.000000 4.120616 7.702409 6.927159 2.781653 2.462844 3.832666 2.818543 1.407892 4.410006 4.946806 2.438218 0.000000 6.883717 1.818835 4.078344 8.364366 3.813037 2.442144 4.395016 4.934676 2.802364 1.405267 5.789288 6.210853 0.000000 7.665047 4.078013 1.819319 8.359270 3.811596 2.442190 4.924783 4.405824 1.405410 2.802205 6.202235 5.801154 2.399257 0.000000 2.814104 7.876617 7.881315 1.808989 2.847914 4.339336 2.446097 2.442392 5.208846 5.206276 1.411893 1.410596 6.575848 6.577928 0.000000 7.870419 2.781500 2.781536 9.013971 4.357309 2.865878 5.225675 5.236283 2.469083 2.469006 6.602516 6.612975 1.408884 1.408720 7.205213 0.000000 2.865495 4.970500 6.696457 4.973052 2.189794 2.756513 1.094188 3.440047 4.063801 2.758446 2.156558 3.912046 4.048585 5.011879 3.426528 5.049944 0.000000 5.717915 6.703602 4.979830 4.941870 2.186576 2.764306 3.436842 1.094486 2.767821 4.071219 3.906482 2.160611 5.020338 4.058124 3.425912 5.059202 4.357381 0.000000 6.693782 5.713818 2.900363 6.703305 2.757151 2.191688 4.062522 2.771187 1.093293 3.448056 5.028839 4.060873 3.894990 2.167508 5.035606 3.448760 4.572592 2.293154 0.000000 4.936356 2.899394 5.714271 6.714877 2.760952 2.191735 2.761477 4.070019 3.448216 1.093432 4.047858 5.034222 2.167322 3.894962 5.030919 3.448750 2.284614 4.578646 4.365875 0.000000 4.980074 8.638761 7.388466 2.890606 3.456015 4.716411 3.912337 2.179429 5.088013 5.895672 3.425764 1.093885 7.099136 6.457954 2.166120 7.382133 5.005798 2.494554 4.568942 6.042215 0.000000 8.899300 2.926474 2.925841 10.106396 5.449740 3.958309 6.293228 6.303700 3.460233 3.460293 7.678825 7.689308 2.189238 2.188885 8.297644 1.092431 6.054069 6.063208 4.349732 4.349880 8.432838 0.000000 C12H6Cl4 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 0 285.94039999999984 AuxInfo=1/0/N:8,12,9,10,7,16,5,6,14,13,15,11,3,2,4,1/E:(3,4)(9,10)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s5;s5;s6;s6;s1s7;s8;s2s10;s3s9;s4s11s12;s13s14;s7;s8;s9;s10;s12;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5572273 0.1456321 0.1189356 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= 7750 NPrTT= 37478 LenC2= 6398 LenP2D= 20145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.43D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 187 189 189 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.89676566298 -2299.89779978752 -0.001034124544 -2300.07271539012 -0.174915602596 -2300.04966069797 0.023054692150 -2300.14100162070 -0.091340922726 -2300.15335969727 -0.012358076578 -2300.15385000363 -0.000490306355 -2300.15390284029 -0.000052836662 -2300.15390807844 -0.000005238145 -2300.15415936499 -0.000251286556 -2300.15415907691 0.000000288077 -2300.15415928718 -0.000000210269 -2300.15415974816 -0.000000460978 -2300.15415976113 -0.000000012965 -2300.15415976177 -0.000000000640 -2300.15415976184 -0.000000000073 -2300.15415976187 -0.000000000035 -2300.15415976191 -0.000000000037 -2300.15415976 18 2.292654006500e+03 -8.138575917748e+03 2.196481103048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078591. IVT= 146626 IEndB= 146626 NGot= 4160749568 MDV= 3941978438 LenX= 3941978438 LenY= 3941936381 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= 20910 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938875. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 6.06D+02 1.76D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 7.78D+01 2.57D+00. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 7.07D-01 1.71D-01. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.83D-03 4.71D-03. 64 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 4.13D-07 5.27D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 6.15D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 1.18D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.500 -1.036 184.332 2.086 6.182 71.139 477.542 -6.681 378.755 4.296 18.901 112.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT890.500S Fri Jun 2 20:03:31 2017 -100.72385 -100.72318 -100.72179 -100.72144 -9.99600 -9.99515 -9.99388 -9.99374 -9.95956 -9.95589 -9.94773 -9.94639 -9.94590 -9.94284 -9.94262 -9.94158 -9.20272 -9.20206 -9.20079 -9.20043 -7.02886 -7.02822 -7.02669 -7.02634 -7.01472 -7.01401 -7.01401 -7.01338 -7.01277 -7.01240 -7.01236 -7.01199 -0.85112 -0.84375 -0.80788 -0.79705 -0.79339 -0.76730 -0.72382 -0.70296 -0.68866 -0.67966 -0.60252 -0.58902 -0.56171 -0.54708 -0.50236 -0.47559 -0.47261 -0.44603 -0.44313 -0.42297 -0.41526 -0.41450 -0.40793 -0.39042 -0.38176 -0.37416 -0.36157 -0.35050 -0.34341 -0.32984 -0.32424 -0.31384 -0.29604 -0.29149 -0.28988 -0.28394 -0.27679 -0.26141 -0.24869 -0.24089 -0.23000 -0.09840 -0.07627 -0.06940 -0.05726 -0.04996 -0.04391 -0.00934 0.00200 0.04990 0.08052 0.08286 0.09907 0.10962 0.12688 0.13213 0.14859 0.15700 0.16651 0.17479 0.18559 0.19840 0.22125 0.23501 0.24937 0.25791 0.26087 0.26386 0.28352 0.29689 0.29969 0.31145 0.31449 0.32918 0.33841 0.34342 0.34519 0.34811 0.34916 0.35252 0.36345 0.36479 0.37375 0.38496 0.38958 0.40262 0.40465 0.41621 0.43370 0.44567 0.44689 0.46200 0.47915 0.49041 0.49418 0.51338 0.52180 0.53766 0.55549 0.58170 0.59459 0.59617 0.60809 0.61190 0.63202 0.63685 0.65075 0.65794 0.66925 0.68491 0.68739 0.70392 0.70989 0.71904 0.73278 0.79228 0.80895 0.81730 0.83703 0.87139 0.88688 0.88928 0.91982 0.93451 0.94890 0.95647 0.98960 1.01381 1.04044 1.08674 1.09162 1.12606 1.15279 1.18207 1.20661 1.23647 1.26905 1.28892 1.38920 1.40674 5.83885 5.84185 5.85318 5.86285 5.87542 5.88033 5.88168 5.89037 5.89508 5.90028 5.90386 5.93999 8.72379 8.77347 8.83836 8.89187 22.20557 22.37838 22.48647 22.49958 22.53584 22.58933 22.61802 22.66020 22.66428 22.67039 22.73877 22.76372 217.61742 217.67177 217.74923 217.80511 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 Cl Cl Cl Cl C C C C C C C C C C C C H H H H H H -0.006506 -0.042141 -0.043471 0.002879 0.380764 0.388092 -0.346544 -0.390137 -0.364180 -0.358603 -0.089620 -0.210446 -0.090963 -0.087763 -0.111275 -0.241333 0.270446 0.250920 0.269962 0.271309 0.261887 0.286724 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl C C C C C C C C C C C C -0.006506 -0.042141 -0.043471 0.002879 0.380764 0.388092 -0.076098 -0.139217 -0.094218 -0.087294 -0.089620 0.051441 -0.090963 -0.087763 -0.111275 0.045391 0.00000 2.40159897e-01 -5.13006196e-01 -2.22916159e-01 2.77499652e+02 -1.03611351e+00 1.84332039e+02 2.08614121e+00 6.18157472e+00 7.11393095e+01 -4.9194 -0.0017 -0.0015 0.0023 3.9632 5.1069 29.4290 47.4027 64.9746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3925 47.3963 64.9729 123.3834 149.2026 158.9327 183.6587 192.1228 205.9658 219.1179 250.0223 303.1533 355.2176 378.1586 408.5016 423.9967 436.4961 468.5911 495.5370 516.7308 549.6694 604.2759 656.4204 680.2707 699.4897 705.5551 755.7032 822.5911 835.4213 862.7330 873.5269 885.3529 893.8280 953.8848 978.7036 1000.8064 1059.1559 1097.4726 1111.4144 1125.2440 1153.7571 1250.9381 1264.8205 1286.7438 1334.2557 1365.0807 1390.7257 1413.3104 1426.6756 1475.4845 1549.1349 1567.0874 1595.7440 1597.2390 3149.5522 3161.0950 3169.3502 3171.7357 3173.9095 3186.8929 13.8472 12.1025 12.8988 7.6401 24.8358 7.0280 23.8162 7.1628 4.9538 7.4947 13.8308 6.2443 8.2178 12.2397 8.7952 8.0605 3.2528 5.1401 7.7942 5.2922 5.0600 4.9758 7.1769 2.5966 8.0795 3.2576 10.1982 1.3755 7.5006 1.4778 1.4115 1.3678 1.6118 1.3623 6.1019 5.6911 3.6597 1.4905 2.0738 2.2313 1.4633 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