Gaussian 09 GINC-KIMIK2125 CBGUSER 000091718 EM64L-G09RevD.01 18-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:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30853.inp" -scrdir="/scratch/" chk=000091718.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 000091718 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 8 9 9 10 10 11 12 12 13 14 15 15 16 7 8 11 14 6 7 8 9 10 11 12 14 17 15 18 13 13 19 20 16 16 21 22 1.741 1.7314 1.7306 1.721 1.4467 1.3998 1.3997 1.395 1.395 1.3949 1.3949 1.3949 1.0884 1.3949 1.0875 1.395 1.395 1.0871 1.0872 1.3948 1.3951 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 5 6 6 14 6 6 15 3 3 7 8 8 13 11 11 12 4 4 9 10 10 16 14 14 15 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 5 11 11 5 12 12 14 17 17 15 18 18 7 13 13 13 19 19 12 20 20 9 16 16 16 21 21 15 22 22 120.7108 119.9724 119.3168 120.0271 119.9661 120.0068 119.749 119.9116 120.339 122.0328 117.6117 120.3554 119.9936 120.1328 119.8736 119.9906 120.9486 119.0607 122.6541 117.3449 120.0009 119.9874 120.9949 119.0178 120.0005 121.0208 118.9787 120.0351 119.9586 120.0063 120.0035 119.9977 119.9988 119.9991 120.8183 119.1826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 3 3 7 7 8 8 19 19 4 4 9 9 10 10 21 21 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 14 14 14 14 15 15 15 15 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 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 3 13 3 13 13 19 13 19 4 16 4 16 16 21 16 21 12 20 12 20 11 20 11 20 15 22 15 22 14 22 14 22 90.0752 -89.9507 -89.9672 90.0069 0.1878 179.9595 -179.77 0.0016 -0.0594 -179.9353 179.8987 0.0229 179.9937 -0.0128 0.0196 -179.9869 179.9926 0.0107 -0.0333 179.9848 -0.2088 179.7556 -179.9801 -0.0157 -179.9146 0.0802 -0.0333 179.9614 179.9967 0.0081 0.0032 -179.9854 0.0192 -179.9833 -179.9986 -0.0011 179.9715 -0.0082 0.0053 -179.9744 0.0191 179.9992 -179.9757 0.0044 179.9892 0.0044 -0.0221 179.9931 0.0085 179.9936 -179.989 -0.0039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6644 LenP2D= 21027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.35D-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) 0.01470 0.01893 0.01943 0.02100 0.02121 0.02128 0.02142 0.02154 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.14634 0.16000 0.16000 0.16000 0.16001 0.16008 0.16318 0.22019 0.22495 0.23578 0.24009 0.24904 0.25000 0.25000 0.25000 0.25002 0.25026 0.25139 0.27714 0.31653 0.32496 0.32972 0.35013 0.35110 0.35146 0.35153 0.35203 0.35274 0.38956 0.42261 0.42318 0.42382 0.42488 0.45773 0.46157 0.46320 0.46462 0.46473 0.46479 0.46494 0.49757 RFO step: Lambda=-5.62789989D-06. 1 2 0.00079246 0.00000059 0.00000044 0.00000026 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 3.42064 3.43482 3.42026 3.44499 2.83783 2.68809 2.68040 2.67748 2.67763 2.67076 2.66165 2.65863 2.06709 2.66868 2.06870 2.66254 2.66255 2.06535 2.06646 2.66136 2.67138 2.06942 2.06717 2.11863 2.12763 2.03692 2.08794 2.10289 2.09235 2.07370 2.09218 2.11731 2.08426 2.05693 2.14199 2.07479 2.10611 2.10228 2.09474 2.08960 2.09885 2.11600 2.06738 2.09981 2.08102 2.09958 2.10259 2.08932 2.08988 2.10398 2.07256 2.07734 2.13329 2.10642 2.09466 2.08210 2.06478 2.10405 2.11436 1.57387 -1.57053 -1.56774 1.57104 -0.00059 3.14115 3.14102 -0.00043 -0.00047 3.14099 3.14111 -0.00062 3.13948 -0.00410 0.00068 3.14028 -3.13951 0.00360 -0.00073 -3.14081 0.00144 -3.14027 -3.14030 0.00118 -3.14082 0.00110 0.00090 -3.14037 3.14104 -0.00023 0.00143 -3.13984 0.00033 -3.14113 3.14040 -0.00106 3.14060 -0.00116 -0.00088 3.14054 -0.00013 -3.14156 3.14114 -0.00028 -3.14143 -0.00002 -0.00017 3.14125 0.00011 -3.14130 3.14158 0.00017 -0.00065 0.00016 -0.00046 0.00044 -0.00100 0.00004 -0.00028 0.00002 -0.00027 -0.00044 -0.00023 -0.00024 -0.00013 -0.00011 -0.00006 -0.00003 0.00007 -0.00008 -0.00010 -0.00036 -0.00002 -0.00009 -0.00011 0.00006 0.00005 -0.00011 0.00008 -0.00004 -0.00004 -0.00002 0.00004 -0.00002 0.00009 -0.00030 0.00021 -0.00016 0.00007 0.00009 0.00014 0.00001 -0.00015 0.00015 -0.00031 0.00016 -0.00011 0.00011 0.00000 -0.00013 0.00017 -0.00004 -0.00008 -0.00018 0.00027 -0.00012 0.00001 0.00010 -0.00008 0.00012 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00082 0.00162 0.00096 0.00213 -0.00035 -0.00008 -0.00033 0.00001 -0.00022 -0.00044 -0.00040 -0.00040 -0.00026 -0.00018 -0.00013 -0.00024 0.00015 -0.00016 -0.00011 -0.00040 0.00004 -0.00004 -0.00023 0.00031 0.00047 -0.00078 -0.00019 -0.00012 0.00031 -0.00019 0.00006 0.00013 -0.00051 -0.00046 0.00097 -0.00086 0.00044 0.00042 0.00005 -0.00015 0.00010 -0.00012 -0.00037 0.00048 -0.00040 -0.00005 0.00044 -0.00040 -0.00001 0.00041 -0.00053 -0.00054 0.00107 0.00001 -0.00003 0.00002 -0.00058 0.00016 0.00042 -0.00003 0.00009 0.00007 0.00019 0.00018 0.00004 0.00009 -0.00006 -0.00016 -0.00009 -0.00007 0.00001 0.00018 0.00012 0.00007 0.00001 -0.00019 -0.00012 -0.00008 0.00000 0.00003 -0.00009 0.00017 0.00006 0.00012 0.00006 0.00004 -0.00002 0.00000 -0.00006 0.00006 0.00000 0.00007 0.00002 0.00000 -0.00005 -0.00012 -0.00009 0.00000 0.00002 -0.00004 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00005 -0.00006 -0.00006 -0.00001 -0.00001 -0.00250 -0.00026 -0.00185 0.00033 -0.00230 0.00022 -0.00035 0.00013 -0.00036 -0.00063 -0.00018 -0.00023 -0.00018 -0.00004 -0.00005 0.00017 0.00014 -0.00011 -0.00020 -0.00049 0.00000 -0.00020 -0.00013 0.00007 0.00001 -0.00008 0.00048 -0.00008 -0.00039 0.00004 0.00014 -0.00018 0.00063 -0.00094 0.00032 -0.00020 0.00001 0.00019 0.00068 0.00024 -0.00092 0.00066 -0.00102 0.00036 -0.00018 0.00058 -0.00040 -0.00024 0.00090 -0.00066 -0.00004 -0.00043 0.00047 -0.00051 0.00001 0.00050 -0.00005 0.00060 -0.00055 -0.00011 0.00064 0.00024 0.00099 0.00016 0.00073 -0.00016 0.00040 -0.00039 -0.00049 -0.00006 -0.00016 0.00031 0.00093 -0.00043 0.00018 -0.00026 -0.00095 0.00050 -0.00020 -0.00027 0.00031 -0.00084 -0.00027 -0.00032 0.00004 -0.00023 0.00014 0.00016 0.00034 -0.00045 -0.00027 -0.00046 -0.00028 0.00024 0.00041 0.00042 0.00037 -0.00014 -0.00019 0.00037 0.00043 0.00001 0.00007 -0.00012 0.00004 -0.00030 -0.00014 0.00035 0.00019 0.00018 0.00002 -0.00168 0.00136 -0.00090 0.00246 -0.00265 0.00014 -0.00068 0.00014 -0.00058 -0.00106 -0.00058 -0.00063 -0.00044 -0.00022 -0.00017 -0.00007 0.00029 -0.00027 -0.00031 -0.00090 0.00004 -0.00024 -0.00037 0.00038 0.00047 -0.00086 0.00029 -0.00020 -0.00009 -0.00015 0.00020 -0.00005 0.00011 -0.00140 0.00129 -0.00106 0.00045 0.00061 0.00072 0.00009 -0.00082 0.00054 -0.00138 0.00084 -0.00058 0.00054 0.00004 -0.00064 0.00088 -0.00024 -0.00057 -0.00097 0.00154 -0.00050 -0.00002 0.00052 -0.00062 0.00076 -0.00013 -0.00014 0.00073 0.00031 0.00118 0.00035 0.00077 -0.00008 0.00035 -0.00056 -0.00058 -0.00013 -0.00015 0.00050 0.00105 -0.00036 0.00019 -0.00045 -0.00107 0.00042 -0.00020 -0.00024 0.00022 -0.00067 -0.00021 -0.00020 0.00010 -0.00019 0.00012 0.00016 0.00028 -0.00039 -0.00027 -0.00038 -0.00027 0.00024 0.00036 0.00030 0.00027 -0.00014 -0.00017 0.00033 0.00036 0.00003 0.00006 -0.00012 0.00004 -0.00025 -0.00008 0.00029 0.00013 0.00017 0.00001 3.41897 3.43618 3.41936 3.44745 2.83518 2.68823 2.67971 2.67762 2.67705 2.66970 2.66107 2.65801 2.06665 2.66845 2.06853 2.66248 2.66283 2.06508 2.06615 2.66046 2.67143 2.06918 2.06681 2.11902 2.12810 2.03607 2.08823 2.10269 2.09227 2.07355 2.09238 2.11726 2.08437 2.05553 2.14328 2.07374 2.10656 2.10289 2.09546 2.08969 2.09803 2.11654 2.06600 2.10065 2.08044 2.10012 2.10263 2.08868 2.09077 2.10374 2.07199 2.07636 2.13483 2.10593 2.09463 2.08263 2.06415 2.10480 2.11423 1.57373 -1.56980 -1.56743 1.57222 -0.00024 -3.14127 3.14095 -0.00008 -0.00103 3.14042 3.14097 -0.00077 3.13998 -0.00305 0.00031 3.14047 -3.13996 0.00252 -0.00032 -3.14101 0.00120 -3.14005 -3.14097 0.00097 -3.14102 0.00120 0.00072 -3.14025 3.14120 0.00006 0.00104 -3.14011 -0.00005 -3.14140 3.14064 -0.00071 3.14090 -0.00089 -0.00102 3.14037 0.00020 -3.14119 3.14116 -0.00023 -3.14156 0.00002 -0.00041 3.14116 0.00041 -3.14117 -3.14143 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001003 0.000168 0.002352 0.000793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271842e-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 8 9 9 10 10 11 12 12 13 14 15 15 16 7 8 11 14 6 7 8 9 10 11 12 14 17 15 18 13 13 19 20 16 16 21 22 1.8101 1.8176 1.8099 1.823 1.5017 1.4225 1.4184 1.4169 1.4169 1.4133 1.4085 1.4069 1.0939 1.4122 1.0947 1.409 1.409 1.0929 1.0935 1.4083 1.4136 1.0951 1.0939 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 1 5 2 2 5 6 6 14 6 6 15 3 3 7 8 8 13 11 11 12 4 4 9 10 10 16 14 14 15 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 5 11 11 5 12 12 14 17 17 15 18 18 7 13 13 13 19 19 12 20 20 9 16 16 16 21 21 15 22 22 121.3888 121.904 116.7072 119.6304 120.4865 119.883 118.8142 119.8729 121.3129 119.4194 117.8534 122.7272 118.8768 120.6714 120.4517 120.0198 119.725 120.2552 121.2378 118.4522 120.31 119.2336 120.2972 120.4693 119.709 119.7415 120.5494 118.749 119.0227 122.2283 120.6892 120.015 119.2957 118.3029 120.553 121.1441 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 3 3 7 7 8 8 19 19 4 4 9 9 10 10 21 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 14 14 14 14 15 15 15 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 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 3 13 3 13 13 19 13 19 4 16 4 16 16 21 16 21 12 20 12 20 11 20 11 20 15 22 15 22 14 22 14 90.1761 -89.9848 -89.825 90.0142 -0.0336 -180.0255 179.9674 -0.0245 -0.0269 179.9657 179.9721 -0.0353 179.8789 -0.2349 0.0388 179.925 -179.8808 0.2061 -0.042 -179.9552 0.0822 -179.9244 -179.9259 0.0675 -179.9555 0.0629 0.0518 -179.9298 179.9682 -0.0131 0.0818 -179.8996 0.0191 -179.9737 179.9319 -0.061 179.9431 -0.0666 -0.0504 179.9399 -0.0077 -179.9979 179.9739 -0.0163 -179.9908 -0.0011 -0.0095 179.9802 0.0065 -179.9831 -180.0006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 0.74383 1.22402 0.97484 1.00919 1.09397 0.92109 1.80127 1.78509 1.80186 0.22687 0.22824 0.22730 0.91133 0.70439 0.91283 0.86895 0.57420 0.93736 0.74382 1.22403 0.97465 1.00940 1.09124 0.92427 1.79728 1.78911 1.80219 0.22717 0.22788 0.22733 0.86028 0.75616 0.91650 0.80387 0.64916 0.94747 0.74382 1.22403 0.97459 1.00961 1.09155 0.91966 1.79410 1.79214 1.80231 0.22758 0.22759 0.22749 0.81889 0.79504 0.91646 0.74407 0.70211 0.95515 0.74381 1.22405 0.97435 1.00988 1.08820 0.92338 1.79627 1.80205 1.79068 0.22735 0.22755 0.22772 0.84663 0.91277 0.77638 0.79757 0.95466 0.68211 1.17424 0.81373 0.75361 0.32885 0.93254 0.90295 0.81189 -0.13697 -0.36315 0.20499 1.17426 0.81382 0.75236 0.40140 0.90847 0.80133 0.93527 -0.15047 0.22585 -0.16918 1.17432 0.81377 0.73581 0.71481 0.92228 0.82312 0.85857 0.00552 0.01657 0.25010 1.17434 0.81379 0.74249 0.69908 0.90389 0.85210 0.84695 0.10794 -0.00306 0.25988 1.17433 0.81392 0.75079 0.52423 0.90541 0.78444 0.94898 -0.01398 0.20873 0.22408 1.17435 0.81398 0.75340 0.53007 0.92977 0.77212 0.93140 0.08880 0.22751 0.14295 1.17432 0.81388 0.74325 0.62841 0.88271 0.87038 0.85710 -0.06495 0.01224 0.24053 1.17434 0.81404 0.75358 0.49715 0.90451 0.95180 0.77805 -0.03930 0.15486 0.22081 1.17435 0.81404 0.75347 0.52214 0.95416 0.90053 0.77786 0.16075 -0.06059 0.21801 1.17436 0.81396 0.75330 0.60422 0.90730 0.83489 0.86201 -0.00018 0.24452 -0.05437 1.17438 0.81411 0.75758 0.50475 0.92324 0.75849 0.94283 -0.02184 0.22886 0.11479 1.17435 0.81406 0.75331 0.51866 0.95092 0.77738 0.90450 0.16331 0.22465 -0.05553 0.51437 0.21740 0.51800 0.22959 0.51408 0.22086 0.51339 0.22049 0.51895 0.24136 0.51576 0.22718 -0.9876 -1.3619 -1.2693 2.1074 -112.3918 -122.4795 -115.6397 6.8358 -7.1442 -0.8551 4.4452 -5.6425 1.1973 6.8358 -7.1442 -0.8551 4.0652 -41.3266 -51.4484 -3.6394 -34.4884 -33.1543 15.3657 -11.6638 -9.9348 0.2861 -4641.5600 -1755.1691 -690.2344 233.5640 -264.0466 154.5328 -18.2610 -164.7331 -9.3441 -1096.8105 -931.3555 -433.8861 -23.1923 -48.8338 43.8098 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:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584042 0.000000 3.253578 6.421683 0.000000 5.878235 5.902472 8.561786 0.000000 2.789626 2.801497 4.145912 5.305571 0.000000 3.092048 3.120148 5.360867 4.107135 1.501713 0.000000 1.810126 4.104959 2.815378 6.072524 1.422477 2.550252 0.000000 4.091330 1.817627 4.604804 6.073957 1.418404 2.553125 2.418450 0.000000 3.669976 3.695365 6.100270 2.787450 2.523199 1.416860 3.415018 3.416284 0.000000 3.674229 3.704823 6.111239 4.625255 2.534151 1.416942 3.425635 3.429827 2.452696 0.000000 2.796860 4.612356 1.809923 7.328330 2.471949 3.851706 1.413308 2.795101 4.687809 4.700794 0.000000 4.630604 2.771247 4.091783 7.329844 2.481105 3.859055 2.820500 1.408484 4.692124 4.707878 2.436802 0.000000 4.113166 4.089470 2.773239 7.884102 2.863656 4.365368 2.447962 2.430502 5.213340 5.228882 1.408957 1.408960 0.000000 4.600698 4.628851 7.352854 1.823010 3.807398 2.431487 4.677904 4.680139 1.406888 2.802251 6.014345 6.017562 6.585258 0.000000 4.615623 4.647908 7.371567 4.103404 3.828805 2.450357 4.698029 4.702400 2.829393 1.412203 6.035362 6.040731 6.608089 2.422734 0.000000 5.030672 5.062154 7.936126 2.792481 4.344316 2.842613 5.229454 5.233051 2.464961 2.455703 6.611650 6.615518 7.207957 1.408332 1.413636 0.000000 3.844961 3.865933 5.916812 2.912765 2.741644 2.187510 3.465131 3.465674 1.093856 3.448622 4.559556 4.563792 5.022408 2.176179 3.923194 3.451376 0.000000 3.841487 3.870571 5.921075 5.719962 2.743199 2.178152 3.467480 3.472804 3.443027 1.094711 4.565923 4.574978 5.032925 3.896961 2.179581 3.446982 4.352895 0.000000 5.723498 2.886338 4.950683 8.024534 3.464280 4.727870 3.913377 2.175207 5.497266 5.513714 3.431287 1.092934 2.177468 6.776661 6.800093 7.366967 5.333754 5.347105 0.000000 4.966996 4.950039 2.886011 8.914624 3.957135 5.458847 3.436246 3.427678 6.281093 6.297405 2.170166 2.178807 1.093521 7.662600 7.685785 8.301442 6.025904 6.038052 2.518977 0.000000 5.351997 5.383993 8.080100 4.963213 4.709346 3.442968 5.514629 5.519529 3.924484 2.177324 6.806939 6.812423 7.373412 3.415830 1.095092 2.170847 5.018274 2.511572 7.533975 8.425413 0.000000 5.972476 6.003994 8.970059 2.922518 5.438140 3.936459 6.298598 6.302444 3.451897 3.451981 7.689650 7.692965 8.301758 2.178596 2.189643 1.093902 4.347826 4.357809 8.417951 9.395238 2.515310 0.000000 0.5025047 0.2151138 0.1758281 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= 194 194 194 194 194 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= 6584 LenP2D= 20781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.04D-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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.84836199077 -2299.89149194653 -0.043129955759 -2300.08292772100 -0.191435774466 -2300.07475050908 0.008177211917 -2300.11689820576 -0.042147696677 -2300.12632607042 -0.009427864660 -2300.12651955773 -0.000193487318 -2300.12655672625 -0.000037168520 -2300.12655890485 -0.000002178596 -2300.12689057160 -0.000331666750 -2300.12689051562 0.000000055978 -2300.12689056350 -0.000000047878 -2300.12689109556 -0.000000532063 -2300.12689112746 -0.000000031894 -2300.12689112866 -0.000000001200 -2300.12689112871 -0.000000000050 -2300.12689112871 -0.000000000005 -2300.12689112872 -0.000000000013 -2300.12689113 18 2.293791962327e+03 -8.384191731409e+03 2.318947963199e+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. -3.88535550e-01 -5.35813934e-01 -4.99397955e-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 0.011875434 0.028490044 -0.003202775 0.024656267 -0.029045855 -0.001062995 -0.022433611 0.030661188 0.000675389 0.026849701 0.005417897 0.036090117 -0.006345068 -0.005844672 0.002204330 0.014885399 0.003306351 -0.003270715 -0.009327494 -0.012067335 0.001751768 -0.023420119 0.016211131 0.001703042 -0.000479597 0.000436799 0.013815688 -0.001306665 -0.000963711 -0.014417912 0.003267239 -0.016857320 0.000684247 -0.009121726 -0.006998707 0.001528349 -0.003950718 -0.008124961 0.001061713 -0.019043759 -0.003939069 -0.025495423 0.001398919 -0.000193935 -0.006083818 0.015115420 0.001903812 -0.004686523 -0.001814440 0.000033781 0.004050080 -0.005042224 -0.000731278 -0.002604588 -0.000045026 -0.004794608 0.000333664 -0.004603952 0.002030362 0.000441585 0.003089060 0.000179423 -0.005017158 0.005796962 0.000890664 0.001501938 0.036090117 0.012118588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2300.14482668687 -2300.14490646107 -0.000079774203 -2300.14489000604 0.000016455037 -2300.14491676767 -0.000026761630 -2300.14491748032 -0.000000712651 -2300.14491762284 -0.000000142526 -2300.14491763377 -0.000000010930 -2300.14491763508 -0.000000001311 -2300.14491763522 -0.000000000141 -2300.14491763528 -0.000000000057 -2300.14491764 10 2.292598539748e+03 -8.315000156908e+03 2.285066804658e+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. (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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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 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 0.74385 1.22399 0.97507 1.00945 1.09581 0.92337 1.80096 1.78414 1.80199 0.22710 0.22867 0.22750 0.90485 0.68767 0.91196 0.88162 0.59882 0.95025 0.74384 1.22400 0.97488 1.00981 1.09201 0.92902 1.79616 1.78881 1.80232 0.22760 0.22831 0.22759 0.84176 0.74703 0.91488 0.81747 0.68593 0.96379 0.74384 1.22400 0.97488 1.00987 1.09363 0.92237 1.79420 1.79053 1.80251 0.22787 0.22807 0.22769 0.81614 0.76990 0.91651 0.77590 0.71267 0.96789 0.74383 1.22402 0.97462 1.01033 1.08850 0.92943 1.79576 1.80217 1.78960 0.22782 0.22787 0.22830 0.83468 0.91029 0.75627 0.82734 0.97402 0.71302 1.17434 0.81381 0.75112 0.40009 0.91268 0.88683 0.80251 -0.11992 -0.33838 0.21742 1.17435 0.81391 0.75043 0.44184 0.87871 0.79553 0.92314 -0.14412 0.23016 -0.17230 1.17445 0.81380 0.73566 0.74725 0.90630 0.79353 0.84328 -0.02875 0.02692 0.24961 1.17448 0.81381 0.74167 0.73517 0.88242 0.81925 0.83402 0.07391 -0.00388 0.25602 1.17437 0.81396 0.75220 0.54300 0.89603 0.77756 0.94546 -0.01161 0.21324 0.21616 1.17439 0.81402 0.75361 0.54900 0.92103 0.76590 0.92313 0.08465 0.23073 0.13687 1.17444 0.81393 0.74089 0.65834 0.86040 0.84363 0.84624 -0.07277 0.00213 0.24039 1.17437 0.81408 0.75415 0.51102 0.89379 0.94872 0.77668 -0.02413 0.14656 0.22341 1.17438 0.81408 0.75434 0.53822 0.95188 0.89008 0.77305 0.15925 -0.05860 0.22094 1.17451 0.81397 0.75192 0.63561 0.88199 0.82382 0.82576 -0.02133 0.24328 -0.05626 1.17442 0.81415 0.75761 0.51692 0.91258 0.75548 0.93528 -0.02059 0.23330 0.11477 1.17439 0.81410 0.75417 0.53758 0.94809 0.77156 0.89350 0.16044 0.22741 -0.04711 0.51017 0.21981 0.51384 0.23760 0.50950 0.22322 0.50923 0.22372 0.51435 0.24950 0.51099 0.22943 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 0.022915 -0.015226 0.001525 -0.057863 0.499499 0.308367 -0.262037 -0.326877 -0.320376 -0.353333 -0.107622 -0.218660 -0.217622 -0.073270 -0.193929 -0.234138 0.270022 0.248564 0.267287 0.267050 0.236145 0.259581 0.00000 -5.14747809e-01 -5.96882661e-01 -6.07005710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3084 -1.5171 -1.5429 2.5286 -112.5939 -123.8027 -116.4469 7.7102 -8.7347 -1.0931 5.0206 -6.1882 1.1676 7.7102 -8.7347 -1.0931 -0.7672 -42.6080 -55.0440 -4.3439 -38.9185 -38.9424 15.1673 -12.5446 -10.5640 0.0359 -4872.3415 -1841.4908 -721.9392 255.1969 -301.9459 164.1121 -21.2699 -177.3546 -11.5472 -1151.4526 -984.7124 -455.8514 -28.1461 -52.9201 46.6310 0 -2300.1449176 9.398E-9 3.209E-4 3.7327157,-4.6007986,0.8680829,5.732382,-6.4940354,-0.8126717 C01 [X(C12H6Cl4)] -0.5147478 -0.5968827 -0.6070057 @ -0.000218044 -0.000601450 0.000068619 -0.000000198 -0.000193776 0.000002177 0.000190101 -0.000434018 0.000019583 0.000282229 0.000046155 0.000337914 0.001030269 -0.000126895 -0.000182778 -0.000883776 -0.000214493 -0.000101532 -0.000283122 0.000559191 -0.000016738 -0.000261300 0.000730132 -0.000002478 0.000205865 0.000090374 0.000352649 -0.000044269 0.000078147 0.000405729 0.000496292 0.000338752 -0.000094700 0.000325189 -0.000393016 -0.000027839 -0.000403183 0.000292419 0.000034303 -0.000623559 -0.000154285 -0.000952600 0.000014855 -0.000025398 -0.000229464 0.000127726 0.000049923 0.000523611 0.000040844 -0.000028651 -0.000122152 0.000101928 -0.000003924 -0.000001584 -0.000022825 0.000101457 -0.000010797 0.000113021 -0.000081303 -0.000009475 -0.000070321 -0.000006645 0.000068031 -0.000117721 -0.000022696 -0.000060479 285.94039999999984 AuxInfo=1/0/N:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000091718 EM64L-G09RevD.01 18-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:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27585.inp" -scrdir="/scratch/" chk=000091718-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091718 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| 0.001024 0.000329 0.016682 0.005168 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.077689e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1437.1898772437 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:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.584042 0.000000 3.253578 6.421683 0.000000 5.878236 5.902472 8.561786 0.000000 2.789626 2.801497 4.145912 5.305571 0.000000 3.092049 3.120147 5.360867 4.107135 1.501714 0.000000 1.810126 4.104960 2.815377 6.072524 1.422477 2.550253 0.000000 4.091330 1.817627 4.604804 6.073957 1.418404 2.553125 2.418450 0.000000 3.669976 3.695365 6.100271 2.787450 2.523199 1.416860 3.415018 3.416284 0.000000 3.674229 3.704823 6.111239 4.625256 2.534152 1.416942 3.425635 3.429827 2.452696 0.000000 2.796860 4.612356 1.809923 7.328330 2.471949 3.851706 1.413307 2.795101 4.687809 4.700794 0.000000 4.630603 2.771248 4.091783 7.329844 2.481105 3.859055 2.820500 1.408485 4.692125 4.707879 2.436802 0.000000 4.113166 4.089471 2.773238 7.884103 2.863656 4.365368 2.447962 2.430502 5.213341 5.228882 1.408957 1.408960 0.000000 4.600698 4.628850 7.352854 1.823011 3.807398 2.431487 4.677904 4.680138 1.406887 2.802251 6.014344 6.017562 6.585257 0.000000 4.615623 4.647908 7.371568 4.103404 3.828806 2.450356 4.698030 4.702400 2.829393 1.412204 6.035361 6.040732 6.608089 2.422733 0.000000 5.030673 5.062154 7.936126 2.792481 4.344317 2.842613 5.229455 5.233051 2.464961 2.455703 6.611650 6.615518 7.207958 1.408333 1.413636 0.000000 3.844961 3.865933 5.916812 2.912765 2.741644 2.187510 3.465131 3.465674 1.093856 3.448622 4.559556 4.563791 5.022408 2.176178 3.923194 3.451376 0.000000 3.841487 3.870570 5.921075 5.719962 2.743199 2.178151 3.467480 3.472804 3.443026 1.094710 4.565923 4.574979 5.032925 3.896960 2.179581 3.446982 4.352895 0.000000 5.723497 2.886339 4.950683 8.024534 3.464279 4.727870 3.913377 2.175207 5.497266 5.513714 3.431287 1.092934 2.177469 6.776660 6.800093 7.366968 5.333753 5.347105 0.000000 4.966996 4.950040 2.886011 8.914625 3.957135 5.458848 3.436247 3.427678 6.281093 6.297405 2.170166 2.178808 1.093521 7.662600 7.685786 8.301442 6.025905 6.038053 2.518977 0.000000 5.351998 5.383992 8.080100 4.963213 4.709346 3.442968 5.514630 5.519529 3.924483 2.177324 6.806939 6.812423 7.373412 3.415830 1.095092 2.170847 5.018274 2.511572 7.533975 8.425414 0.000000 5.972477 6.003995 8.970059 2.922518 5.438140 3.936459 6.298599 6.302444 3.451897 3.451981 7.689650 7.692966 8.301759 2.178596 2.189643 1.093902 4.347826 4.357809 8.417951 9.395239 2.515311 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:15,10,16,12,13,9,6,14,8,11,5,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s3s7;s8;s11s12;s4s9;s10;s14s15;s9;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5025047 0.2151138 0.1758281 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= 6584 LenP2D= 20781. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.04D-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= 191 191 191 191 191 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.90851711878 -2299.93502894873 -0.026511829952 -2300.09710842139 -0.162079472658 -2300.08618565317 0.010922768218 -2300.13220381859 -0.046018165417 -2300.14447935629 -0.012275537705 -2300.14474206885 -0.000262712555 -2300.14478448342 -0.000042414576 -2300.14478799850 -0.000003515078 -2300.14486598266 -0.000077984159 -2300.14486559900 0.000000383664 -2300.14486600635 -0.000000407354 -2300.14486633831 -0.000000331956 -2300.14486638220 -0.000000043891 -2300.14486638412 -0.000000001919 -2300.14486638424 -0.000000000120 -2300.14486638422 0.000000000013 -2300.14486638423 -0.000000000002 -2300.14486638 18 2.292598431901e+03 -8.314999370734e+03 2.285066195205e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 939523668 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= 3.96D+02 9.39D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 5.69D+01 1.25D+00. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 5.64D-01 1.13D-01. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.34D-03 4.00D-03. 62 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 4.38D-07 5.29D-05. 19 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 6.71D-11 7.98D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 7.58D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.989 -0.505 153.921 5.558 -1.518 118.778 379.357 2.000 298.192 9.662 -3.868 229.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255S 2017-06-18T22:33:46.000+02:00 -100.72488 -100.72466 -100.72193 -100.70792 -10.00099 -9.99691 -9.99480 -9.97687 -9.96612 -9.95088 -9.94788 -9.94695 -9.93163 -9.93062 -9.92914 -9.92672 -9.20372 -9.20354 -9.20086 -9.18696 -7.02996 -7.02976 -7.02683 -7.01582 -7.01548 -7.01483 -7.01480 -7.01296 -7.01274 -7.01225 -6.99900 -6.99862 -0.85929 -0.82218 -0.81565 -0.79708 -0.77176 -0.76526 -0.72795 -0.69086 -0.67955 -0.67327 -0.60300 -0.56776 -0.56285 -0.54539 -0.49064 -0.47356 -0.47295 -0.43962 -0.43769 -0.42287 -0.41251 -0.40434 -0.39554 -0.39008 -0.37220 -0.36846 -0.35524 -0.34072 -0.33449 -0.33276 -0.31431 -0.29950 -0.29715 -0.28712 -0.28455 -0.27671 -0.27396 -0.25156 -0.24562 -0.23425 -0.22958 -0.07873 -0.07423 -0.06635 -0.06108 -0.05519 -0.02991 -0.01838 0.00775 0.05853 0.07365 0.09482 0.11030 0.12173 0.12358 0.13105 0.14175 0.15332 0.17619 0.18317 0.19340 0.20078 0.21346 0.22681 0.24045 0.25579 0.26706 0.27472 0.28192 0.29801 0.30181 0.30694 0.32769 0.33094 0.33718 0.33851 0.35373 0.35637 0.35904 0.36178 0.36570 0.37006 0.38012 0.38971 0.39394 0.39468 0.39952 0.42112 0.43005 0.43997 0.44801 0.45809 0.47776 0.48031 0.49644 0.51926 0.52540 0.53265 0.55457 0.56661 0.58168 0.60170 0.60913 0.61820 0.62857 0.64876 0.66238 0.67169 0.68547 0.69765 0.70153 0.71595 0.73351 0.74891 0.75506 0.77013 0.78204 0.82954 0.84827 0.86632 0.87610 0.89281 0.91225 0.92288 0.93717 0.98334 1.00441 1.02612 1.02859 1.05553 1.13136 1.13318 1.14114 1.17659 1.18486 1.22366 1.23763 1.29556 1.38204 1.46137 5.84836 5.84893 5.87141 5.87198 5.87731 5.88758 5.89585 5.90246 5.90294 5.90444 5.91895 5.95857 8.72342 8.80374 8.83639 8.91110 22.20696 22.39382 22.51009 22.51676 22.53308 22.58818 22.61906 22.63381 22.65377 22.66052 22.75407 22.76242 217.62046 217.70625 217.74412 217.82701 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 0.022848 -0.015285 0.001485 -0.057889 0.499470 0.308437 -0.261898 -0.326861 -0.320400 -0.353409 -0.107521 -0.218704 -0.217661 -0.073269 -0.193866 -0.234147 0.270039 0.248586 0.267285 0.267052 0.236124 0.259584 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 0.022848 -0.015285 0.001485 -0.057889 0.499470 0.308437 -0.261898 -0.326861 -0.050361 -0.104822 -0.107521 0.048581 0.049391 -0.073269 0.042258 0.025437 0.00000 -4.95145984e-01 6.74903883e-01 5.37915774e-01 2.17989485e+02 -5.04663866e-01 1.53920862e+02 5.55799519e+00 -1.51750692e+00 1.18777863e+02 -8.5121 -4.0617 -0.0038 -0.0031 -0.0019 3.2705 3.9071 44.8445 55.5491 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 -7.6719 44.8336 55.5472 90.6185 109.3263 166.9245 175.4722 194.1845 233.5144 241.7493 277.3173 289.8808 313.5418 355.1260 393.7956 411.8011 437.4833 451.7394 522.7944 529.4106 580.3942 608.9833 631.3021 679.5090 698.5919 744.5926 757.7882 791.1675 807.9170 817.4733 890.3075 909.9782 943.2163 979.6051 983.1028 1011.3078 1073.1538 1086.3405 1100.8018 1132.7773 1162.6519 1178.3760 1247.3530 1284.0777 1339.7240 1364.7223 1369.7614 1405.5778 1419.9913 1470.4272 1548.4616 1570.9474 1577.3493 1606.0828 3141.1382 3159.7494 3165.4971 3165.8050 3175.8271 3184.3065 9.6707 14.7377 7.6591 11.5902 10.9211 13.0017 5.7402 30.9764 5.2996 7.9104 10.0580 7.6976 27.6669 5.2680 9.9253 4.9287 5.2707 5.0733 8.2537 4.5921 5.5028 6.3845 7.3690 6.9136 2.3704 8.2824 8.4438 1.4939 1.3417 7.0443 1.4523 1.3696 1.3392 1.3433 6.3514 7.4823 2.3582 1.9963 2.9779 1.4856 1.9155 1.0839 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