Gaussian 09 GINC-KIMIK2123 CBGUSER 000047357 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 207.10830959999993 0 1 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30232.inp" -scrdir="/scratch/" chk=000047357.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 000047357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 6 7 7 7 8 9 9 10 10 11 13 13 14 14 12 12 12 15 15 22 23 8 9 12 8 10 13 16 11 17 11 18 19 14 20 15 21 1.366 1.3658 1.3649 1.2261 1.3761 1.0152 1.0148 1.3949 1.3949 1.4914 1.3948 1.3949 1.4547 1.0882 1.3948 1.0866 1.3951 1.0857 1.0861 1.33 1.0868 1.4887 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 22 8 8 9 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 2 2 3 7 7 14 13 13 15 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 22 23 23 9 12 12 10 13 13 7 16 16 11 17 17 11 18 18 10 19 19 2 3 6 3 6 6 14 20 20 15 21 21 5 14 14 123.0427 120.6643 116.293 119.994 120.0234 119.9826 120.0024 120.0329 119.9646 120.0078 119.4892 120.5029 120.0036 121.0834 118.913 119.99 123.0522 116.9364 120.0021 119.9671 120.0297 105.1059 105.5533 113.633 105.5557 113.5944 112.6225 122.7981 116.117 121.0813 118.9497 124.2213 116.7971 124.1531 123.4481 112.3987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 9 9 12 12 8 8 12 12 8 8 8 9 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 17 17 7 7 18 18 7 7 20 20 13 13 21 21 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 4 14 4 14 7 16 7 16 11 17 11 17 1 2 3 1 2 3 6 16 6 16 11 18 11 18 14 20 14 20 10 19 10 19 9 19 9 19 15 21 15 21 4 5 4 5 179.9365 0.0158 -0.0425 -179.9632 0.0044 179.9442 179.9554 -0.1048 0.01 179.9038 -179.941 -0.0472 -179.9447 -59.8433 60.0934 0.0063 120.1077 -119.9556 -0.0089 -179.9481 -179.9698 0.091 -0.001 -178.266 179.9599 1.6949 -160.0397 19.2776 19.9994 -160.6833 -0.0199 179.6053 -179.9161 -0.2908 0.0154 -179.6096 178.3842 -1.2408 179.2088 1.3287 -0.0755 -177.9556 0.8433 -179.2354 178.8795 -1.1992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 4958 LenP2D= 16851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.58D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00880 0.00916 0.01651 0.01906 0.01951 0.02008 0.02013 0.02114 0.02154 0.02156 0.02156 0.02157 0.02158 0.02160 0.02197 0.02991 0.04085 0.10466 0.10783 0.14095 0.15942 0.15999 0.16000 0.16003 0.16015 0.16036 0.16070 0.21616 0.22015 0.22149 0.23003 0.23586 0.24060 0.24951 0.24997 0.25007 0.25119 0.25592 0.29151 0.33146 0.35044 0.35119 0.35245 0.35272 0.35415 0.35685 0.36093 0.37673 0.42278 0.42941 0.45156 0.45187 0.46021 0.46446 0.46502 0.48469 0.48516 0.50031 0.51860 0.52109 0.60593 0.85126 RFO step: Lambda=-1.03535395D-07. 1 2 0.00079029 0.00000047 0.00000034 0.00000021 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 2.66839 2.68795 2.68817 2.40032 2.62755 1.92419 1.92656 2.66989 2.66799 2.84057 2.68357 2.69570 2.78006 2.07116 2.67231 2.06641 2.65834 2.06960 2.06864 2.57864 2.07904 2.82696 2.07534 2.14037 2.06253 2.08029 2.10698 2.07091 2.10529 2.06241 2.06763 2.15315 2.10563 2.09394 2.08361 2.07739 2.09746 2.10833 2.11027 2.09229 2.08063 2.10369 2.08564 2.09385 1.85695 1.85678 1.97475 1.83754 1.96365 1.96411 2.22474 2.04190 2.01654 2.09311 2.12942 2.06066 2.12234 2.15417 2.00668 3.14140 0.00013 -0.00047 3.14145 -0.00068 3.14151 3.14070 -0.00028 0.00009 3.14144 -3.14129 0.00006 -3.13697 -1.03166 1.04078 0.00442 2.10973 -2.10102 0.00085 -3.14135 -3.14068 0.00031 -0.00044 3.14065 3.14109 -0.00101 3.13426 -0.00649 -0.00726 3.13517 0.00032 -3.14126 -3.14103 0.00058 -0.00014 3.14143 -3.14123 0.00034 -3.14135 -0.00072 -0.00059 3.14004 -0.00154 3.13972 3.14098 -0.00094 0.00022 -0.00002 -0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00026 0.00004 0.00003 -0.00008 0.00005 0.00001 -0.00001 -0.00004 -0.00001 0.00007 0.00003 0.00002 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00003 -0.00019 0.00009 0.00010 0.00012 -0.00013 0.00001 0.00003 -0.00006 0.00002 -0.00010 0.00010 0.00000 -0.00006 -0.00004 0.00011 0.00000 -0.00016 0.00016 0.00001 0.00002 -0.00004 -0.00010 -0.00012 -0.00002 -0.00005 0.00014 0.00013 -0.00007 0.00004 0.00003 -0.00004 -0.00011 0.00015 0.00013 -0.00003 -0.00010 -0.00009 -0.00036 0.00018 -0.00009 0.00014 0.00006 0.00014 0.00006 -0.00001 -0.00012 -0.00001 -0.00012 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00020 -0.00012 -0.00008 -0.00001 0.00014 0.00022 0.00001 0.00010 0.00124 0.00119 0.00136 0.00131 -0.00005 -0.00015 0.00006 -0.00004 -0.00001 0.00009 -0.00010 0.00000 0.00014 0.00019 0.00019 0.00024 -0.00004 0.00023 -0.00010 0.00018 0.00030 -0.00008 -0.00008 -0.00006 0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00014 0.00004 -0.00004 -0.00010 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00009 -0.00003 -0.00012 0.00007 0.00005 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00007 0.00001 -0.00002 -0.00004 -0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00004 -0.00006 0.00003 0.00003 -0.00023 -0.00023 0.00013 0.00013 -0.00007 0.00002 -0.00003 0.00005 -0.00001 0.00011 -0.00005 0.00008 0.00017 0.00018 0.00010 0.00020 0.00022 0.00014 0.00014 0.00006 0.00003 -0.00005 -0.00014 -0.00008 -0.00003 0.00004 -0.00010 -0.00035 -0.00022 -0.00047 0.00002 0.00008 -0.00011 -0.00004 0.00006 -0.00001 0.00000 -0.00007 -0.00032 -0.00005 -0.00007 0.00020 0.00016 0.00016 -0.00010 -0.00010 0.00056 -0.00005 -0.00004 -0.00015 0.00006 -0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00007 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00009 0.00000 -0.00031 0.00016 0.00014 0.00011 -0.00011 0.00000 0.00001 0.00000 -0.00001 -0.00010 0.00010 0.00000 -0.00007 -0.00008 0.00016 0.00002 -0.00019 0.00018 0.00003 0.00002 -0.00005 -0.00007 -0.00005 -0.00001 -0.00008 0.00010 0.00010 -0.00005 0.00001 0.00004 -0.00002 -0.00017 0.00019 0.00007 0.00000 -0.00008 -0.00032 -0.00059 0.00031 0.00004 0.00007 0.00008 0.00011 0.00012 -0.00003 -0.00001 -0.00006 -0.00005 0.00016 0.00013 0.00017 0.00019 0.00017 0.00020 -0.00005 -0.00006 -0.00005 -0.00006 -0.00001 0.00015 -0.00001 0.00014 0.00113 0.00084 0.00114 0.00084 -0.00003 -0.00006 -0.00005 -0.00008 0.00005 0.00008 -0.00010 -0.00007 -0.00018 0.00014 0.00012 0.00044 0.00011 0.00038 -0.00019 0.00008 2.66895 2.68791 2.68813 2.40017 2.62761 1.92417 1.92654 2.66988 2.66797 2.84050 2.68364 2.69568 2.78003 2.07113 2.67230 2.06638 2.65831 2.06961 2.06864 2.57866 2.07903 2.82705 2.07534 2.14006 2.06269 2.08043 2.10709 2.07080 2.10529 2.06242 2.06762 2.15314 2.10553 2.09404 2.08361 2.07732 2.09738 2.10849 2.11029 2.09209 2.08080 2.10371 2.08566 2.09381 1.85688 1.85673 1.97474 1.83747 1.96375 1.96421 2.22469 2.04191 2.01658 2.09308 2.12925 2.06085 2.12241 2.15417 2.00660 3.14108 -0.00045 -0.00016 3.14149 -0.00061 -3.14159 3.14081 -0.00017 0.00006 3.14143 -3.14136 0.00001 -3.13682 -1.03153 1.04095 0.00461 2.10989 -2.10082 0.00079 -3.14141 -3.14073 0.00025 -0.00044 3.14080 3.14107 -0.00087 3.13539 -0.00565 -0.00612 3.13601 0.00029 -3.14132 -3.14108 0.00050 -0.00009 3.14151 -3.14133 0.00027 -3.14152 -0.00058 -0.00047 3.14048 -0.00143 3.14011 3.14079 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000026 0.003293 0.000790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.615012e-08 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 6 7 7 7 8 9 9 10 10 11 13 13 14 14 12 12 12 15 15 22 23 8 9 12 8 10 13 16 11 17 11 18 19 14 20 15 21 1.4121 1.4224 1.4225 1.2702 1.3904 1.0182 1.0195 1.4128 1.4118 1.5032 1.4201 1.4265 1.4711 1.096 1.4141 1.0935 1.4067 1.0952 1.0947 1.3646 1.1002 1.496 1.0982 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 22 8 8 9 8 8 10 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 2 2 3 7 7 14 13 13 15 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 22 23 23 9 12 12 10 13 13 7 16 16 11 17 17 11 18 18 10 19 19 2 3 6 3 6 6 14 20 20 15 21 21 5 14 14 122.6339 118.1743 119.1918 120.721 118.6546 120.6243 118.1673 118.4662 123.3665 120.644 119.974 119.3821 119.0258 120.1758 120.7984 120.9096 119.8792 119.2111 120.5323 119.4986 119.969 106.3954 106.3858 113.145 105.2835 112.5088 112.5352 127.4684 116.9925 115.5391 119.9262 122.0068 118.067 121.6011 123.4248 114.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 23 23 9 9 12 12 8 8 12 12 8 8 8 9 9 9 10 10 13 13 8 8 13 13 8 8 10 10 6 6 17 17 7 7 18 18 7 7 20 20 13 13 21 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 4 14 4 14 7 16 7 16 11 17 11 17 1 2 3 1 2 3 6 16 6 16 11 18 11 18 14 20 14 20 10 19 10 19 9 19 9 19 15 21 15 21 4 5 4 179.9892 0.0077 -0.0268 179.9918 -0.0392 -180.0045 179.949 -0.0163 0.0051 179.9912 -179.9828 0.0033 -179.7352 -59.1097 59.6322 0.253 120.8785 -120.3796 0.0485 -179.9861 -179.9478 0.0176 -0.0251 179.9459 179.971 -0.058 179.5799 -0.3718 -0.4162 179.6321 0.0184 -179.9807 -179.9677 0.0333 -0.0081 179.9909 -179.9794 0.0197 -179.9859 -0.0414 -0.0336 179.911 -0.0883 179.8928 179.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168857 0.000000 2.174615 2.174509 0.000000 8.768733 7.638846 7.623643 0.000000 9.598444 8.908752 8.693730 2.300243 0.000000 2.392436 2.391764 2.377712 6.463230 7.217091 0.000000 4.808036 4.309053 4.291370 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4.272884 4.350143 4.339824 0.000000 4.825587 5.618160 5.614964 7.481639 7.308679 3.426982 3.454699 3.914504 2.173146 2.171564 1.094676 4.702691 4.719101 5.170427 6.664469 5.010504 2.513078 2.488054 0.000000 6.340378 5.137323 5.143009 2.476510 3.974685 4.071921 2.200882 2.660905 4.902708 3.508077 4.665589 5.014637 1.100181 2.089708 2.602978 2.385579 5.973707 3.877761 5.634899 0.000000 7.674499 7.114048 7.123908 3.387400 2.616010 5.262291 2.851384 4.244168 5.266331 2.853234 4.221647 6.671204 2.157932 1.098222 2.233825 4.735485 6.291696 2.208567 4.693538 3.092352 0.000000 9.960769 9.201738 9.214132 3.247727 1.018237 7.530545 5.073448 6.384345 7.618431 5.206383 6.560634 8.876919 3.978650 2.619048 2.120642 6.651112 8.646448 4.470085 6.943087 4.501085 2.354813 0.000000 10.728193 9.680320 9.692135 2.543984 1.019491 8.313087 5.891615 7.013344 8.661853 6.381978 7.784898 9.510000 4.533306 3.369137 2.076362 7.008673 9.736516 5.842828 8.325561 4.644942 3.634360 1.757494 0.000000 1.3394838 0.2285858 0.2028795 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 4921 LenP2D= 16673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.21D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -814.155402255018 -814.098925385315 0.056476869703 -814.340855069726 -0.241929684411 -814.316232702004 0.024622367722 -814.424624987236 -0.108392285232 -814.442735603375 -0.018110616139 -814.443428996351 -0.000693392976 -814.443672638335 -0.000243641983 -814.443681150309 -0.000008511975 -814.443682406626 -0.000001256316 -814.443698243369 -0.000015836744 -814.443698339804 -0.000000096435 -814.443698388041 -0.000000048237 -814.443698466102 -0.000000078061 -814.443698474643 -0.000000008541 -814.443698475060 -0.000000000416 -814.443698475172 -0.000000000112 -814.443698475149 0.000000000023 -814.443698475 18 8.118362567192e+02 -3.787150856214e+03 1.224316135347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23878782e+00 2.24197703e+00 -3.98688997e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.031781183 0.028752697 -0.001899944 -0.001363789 -0.027102888 0.037639432 -0.003969356 -0.026869770 -0.038696741 -0.008153323 -0.055682429 0.016361857 -0.017470044 0.007713438 -0.004491349 0.005152113 0.001723892 0.000374724 -0.013749475 -0.007135724 0.000984615 0.007049646 -0.011797771 0.001604248 0.012483150 0.009691198 -0.000856959 0.007927974 0.021771060 0.000264816 -0.003307524 0.006636027 -0.000479466 -0.017206358 0.016716381 0.001154345 0.027641697 -0.006361528 0.003920674 -0.030947747 -0.001864485 -0.003193915 0.010192860 0.046975615 -0.012523086 -0.002363725 -0.005271814 0.000267391 0.005830616 -0.000226351 -0.000060834 -0.007481347 -0.001047500 0.001010641 0.000995998 0.005716643 0.000253963 -0.006720506 -0.007590155 0.000195083 0.003511496 0.008139417 -0.002552876 0.003137347 0.002328982 -0.000472486 -0.002970886 -0.005214935 0.001195867 0.055682429 0.015505362 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.461376086446 -814.461386987105 -0.000010900659 -814.461385804288 0.000001182816 -814.461387154193 -0.000001349904 -814.461387178840 -0.000000024648 -814.461387183303 -0.000000004463 -814.461387183335 -0.000000000032 -814.461387183338 -0.000000000003 -814.461387183333 0.000000000005 -814.461387183 9 8.107236106553e+02 -3.750055130515e+03 1.206515740877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502827. IVT= 103588 IEndB= 103588 NGot= 4160749568 MDV= 4064575390 LenX= 4064575390 LenY= 4064547393 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= 13861 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.311350 -24.303498 -24.303440 -18.736501 -14.031518 -10.156888 -10.014252 -9.958456 -9.951040 -9.944249 -9.943484 -9.940996 -9.939749 -9.935390 -9.930674 -1.190900 -1.117321 -1.109436 -0.948656 -0.834684 -0.821828 -0.758373 -0.730108 -0.700996 -0.648017 -0.615669 -0.580914 -0.568239 -0.534708 -0.517883 -0.517037 -0.508474 -0.488335 -0.469327 -0.459965 -0.436807 -0.417126 -0.399747 -0.393193 -0.390198 -0.377650 -0.375830 -0.370089 -0.365786 -0.360636 -0.353962 -0.347944 -0.345690 -0.336483 -0.326953 -0.296238 -0.263193 -0.237593 -0.229507 -0.211141 -0.112184 -0.083151 -0.040233 0.019867 0.027799 0.039206 0.042580 0.057527 0.074556 0.080946 0.102668 0.103345 0.109492 0.126519 0.137056 0.161992 0.176484 0.178139 0.193064 0.201461 0.221474 0.229609 0.236979 0.237367 0.256663 0.262192 0.264246 0.281655 0.288622 0.298404 0.309489 0.322817 0.323992 0.330019 0.339562 0.351449 0.358336 0.374558 0.376780 0.381706 0.385475 0.392825 0.413772 0.418160 0.428828 0.437108 0.451459 0.456415 0.469768 0.488565 0.498092 0.519864 0.534347 0.545889 0.582055 0.600310 0.624415 0.649887 0.672657 0.702770 0.714720 0.756092 0.763750 0.769693 0.777443 0.798419 0.823392 0.836941 0.865859 0.871865 0.886716 0.911237 0.918354 0.950163 0.955438 0.972437 0.981238 1.013381 1.035967 1.055905 1.070353 1.081064 1.102781 1.121161 1.140892 1.175857 1.240641 1.283238 1.304839 1.337242 1.401434 1.444950 1.679048 1.759578 1.857315 2.185266 22.207887 22.390659 22.432386 22.492557 22.533439 22.586333 22.624355 22.693027 22.723908 22.754594 31.441307 41.548831 52.893368 52.932107 53.058843 37.166607 37.166954 37.167095 29.117881 22.046030 15.964825 15.958708 15.953208 15.954681 15.954584 15.953329 15.954391 15.955338 15.953908 15.954232 3.298230 3.868393 3.883144 2.475440 2.141041 1.535618 1.658193 1.716075 1.665280 2.285279 1.625774 1.837459 1.797779 1.645268 2.575977 2.713510 1.475295 1.250120 1.525113 1.479425 1.471066 1.388254 1.701972 3.046817 2.962385 1.438205 1.668725 1.882926 2.294716 3.213488 2.365561 1.823569 3.504740 2.086125 1.656180 1.209984 1.292869 1.760867 1.567001 2.352173 1.510388 1.640713 1.719387 2.135228 3.176195 3.916414 1.316736 2.280200 1.458085 1.331427 1.290663 2.308883 1.339343 1.292606 1.394104 1.704161 1.614039 1.846845 1.581729 1.250179 1.434911 1.458730 1.242836 1.384777 1.612708 1.382186 1.450198 1.383854 1.566539 1.622571 1.404820 1.887448 1.487190 1.799159 1.846800 1.525210 1.859495 1.545360 1.497482 2.156383 2.247238 2.457581 2.360269 1.510186 2.049178 2.089658 2.466466 1.765693 1.605103 2.341288 2.733521 1.844913 2.216449 2.190688 2.389919 3.156236 2.445623 2.448597 2.621027 2.314103 2.569706 2.889150 3.123219 2.937755 2.632613 2.878365 2.778925 2.674059 3.050517 3.344808 2.917965 3.019421 2.971685 3.472908 3.056390 2.881091 3.123738 2.968117 2.999052 2.927995 2.924274 3.432375 2.920787 3.231402 3.141304 2.841756 2.916725 2.959768 3.172026 2.900305 2.916501 2.919753 5.091506 6.302750 6.355777 6.463700 57.408323 57.397017 57.405773 57.403754 57.403642 57.399295 57.394230 57.399277 57.397726 57.380880 80.074318 105.845572 135.443426 135.437350 135.432079 8.107236106553D+02 PT1029.300S 2017-05-13T01:15:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O N C C C C C C C C C C H H H H H H H H -0.150593 -0.146039 -0.145780 -0.236757 -0.631905 0.266169 0.510091 -0.494773 -0.387645 -0.377792 -0.230268 0.251191 -0.259321 -0.351963 0.218337 0.271992 0.272211 0.241367 0.242755 0.281485 0.213745 0.310300 0.333193 0.00000 -10.15689 -10.01425 -9.95846 -9.95104 -9.94425 -9.94348 -9.94100 -9.93975 -9.93539 -9.93067 -1.19090 -1.11732 -1.10944 -0.94866 -0.83468 -0.82183 -0.75837 -0.73011 -0.70100 -0.64802 -0.61567 -0.58091 -0.56824 -0.53471 -0.51788 -0.51704 -0.50847 -0.48834 -0.46933 -0.45997 -0.43681 -0.41713 -0.39975 -0.39319 -0.39020 -0.37765 -0.37583 -0.37009 -0.36579 -0.36064 -0.35396 -0.34794 -0.34569 -0.33648 -0.32695 -0.29624 -0.26319 -0.23759 -0.22951 -0.21114 -0.11218 -0.08315 -0.04023 0.01987 0.02780 0.03921 0.04258 0.05753 0.07456 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13102 0.86124 1.03071 0.90999 1.16849 1.33694 1.40645 0.35891 0.45790 0.50229 1.13104 0.86124 1.03083 0.91495 1.41373 1.29218 1.20004 0.50466 0.42971 0.38586 1.13104 0.86124 1.03084 0.91495 1.41201 1.28343 1.21043 0.50377 0.42488 0.39164 1.13252 0.85920 0.97385 0.85460 1.31055 1.02572 1.03916 0.47297 0.21406 0.38755 1.15915 0.83128 0.82638 0.73437 0.97368 0.98124 1.18025 0.20940 0.18446 0.54981 1.17428 0.81404 0.75486 0.40298 0.88943 0.91543 0.82771 -0.11169 -0.18960 0.23448 1.17437 0.81393 0.75941 0.40804 0.91672 0.91678 0.76805 -0.14999 -0.32363 0.21286 1.17437 0.81389 0.75175 0.60250 0.91287 0.95436 0.74364 0.08004 0.21672 0.22316 1.17439 0.81404 0.75434 0.57742 0.95762 0.90967 0.74018 0.15380 0.06791 0.22564 1.17439 0.81400 0.75473 0.56599 0.94040 0.92264 0.74265 0.14336 0.08133 0.23030 1.17440 0.81411 0.75556 0.52769 0.91236 0.94688 0.75021 -0.05652 0.14694 0.23897 1.17489 0.81367 0.81439 0.36679 0.82565 0.76574 0.68961 0.10639 0.10647 0.08086 1.17443 0.81392 0.76053 0.55290 0.91802 0.96241 0.71516 -0.02545 0.16292 0.20942 1.17438 0.81403 0.75234 0.55214 0.91541 0.91844 0.77765 0.05666 0.11417 0.26828 1.17458 0.81411 0.79267 0.22201 0.87633 0.86609 0.73346 0.10590 0.02850 0.16331 0.51099 0.22140 0.51100 0.21854 0.51660 0.25148 0.51449 0.24629 0.50683 0.21928 0.51606 0.27768 0.49401 0.19514 0.48752 0.17373 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O N C C C C C C C C C C H H H H H H H H -0.163952 -0.164234 -0.164241 -0.270178 -0.630018 0.288078 0.503471 -0.473315 -0.374996 -0.369800 -0.210599 0.255542 -0.244269 -0.343491 0.223047 0.267606 0.270463 0.231920 0.239219 0.273881 0.206261 0.310855 0.338751 0.00000 -1.32479138e+00 2.46340095e+00 -7.04420003e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3673 6.2613 -0.1790 7.1116 -78.9415 -82.8472 -91.0078 -10.9030 0.4038 -0.5293 5.3240 1.4183 -6.7423 -10.9030 0.4038 -0.5293 -163.7058 31.2455 4.1707 24.1230 97.3310 -5.3663 10.1623 -4.9710 1.0089 2.9310 -3885.4724 -801.3666 -169.4385 -269.9464 -35.2054 -64.8033 1.7835 -75.2054 7.0387 -1008.1713 -891.1923 -185.6624 -7.2734 -24.2453 2.9893 0 -814.4613872 3.826E-9 4.806E-5 3.958287,1.054452,-5.012739,-8.1061184,0.3002261,-0.3935409 C01 [X(C10H8F3N1O1)] -1.3247914 2.463401 -0.070442 @ 0.000193031 0.000106086 0.000007520 0.000011409 0.000002624 -0.000018080 0.000010255 0.000003398 0.000018987 0.000003056 0.000089780 -0.000007571 -0.000059189 -0.000000217 -0.000024897 0.000010025 0.000027702 0.000002395 -0.000047056 0.000024583 -0.000002511 0.000033175 -0.000055070 0.000000017 0.000014410 0.000024594 0.000000805 0.000035811 0.000023116 -0.000003939 -0.000013861 -0.000032251 -0.000000232 -0.000243395 -0.000098485 -0.000010522 0.000031010 0.000004050 0.000009883 -0.000026065 0.000016222 -0.000002456 0.000016575 -0.000105389 0.000028237 -0.000003948 0.000012247 0.000002620 -0.000005446 -0.000016991 -0.000001310 -0.000013275 -0.000018157 0.000001249 -0.000004577 0.000000347 0.000000223 0.000000135 0.000002621 -0.000005574 0.000020172 -0.000001185 -0.000006522 0.000029524 -0.000009348 0.000008269 0.000008224 -0.000000276 0.000003408 207.10830959999993 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000047357 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.10830959999993 0 1 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2376.inp" -scrdir="/scratch/" chk=000047357-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 000047357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000049 0.026844 0.007126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.974554e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 918.3544000352 166 392 166 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269579 0.000000 2.269529 2.261307 0.000000 8.815145 7.533878 7.542057 0.000000 9.852923 8.912345 8.923957 2.323280 0.000000 2.433511 2.433062 2.433529 6.511984 7.424748 0.000000 4.894736 4.338548 4.342774 4.346288 4.977567 2.461311 0.000000 3.731814 3.002954 3.007763 5.112824 6.169974 1.412843 1.420084 0.000000 2.778648 3.535134 3.532178 7.195631 7.700977 1.411841 2.857925 2.455086 0.000000 5.056223 5.028125 5.029328 5.323852 5.386618 2.813905 1.426505 2.442142 2.449466 0.000000 4.192771 4.708449 4.706686 6.674482 6.785462 2.435260 2.464843 2.819828 1.414128 1.406733 0.000000 1.412052 1.422404 1.422519 7.489666 8.677830 1.503165 3.823743 2.508469 2.532776 4.316878 3.821235 0.000000 6.195778 5.295247 5.301852 2.879003 3.688757 3.790496 1.471147 2.484443 4.328262 2.551003 3.831888 4.990255 0.000000 7.427607 6.614090 6.623017 2.438172 2.434676 4.996016 2.543357 3.782143 5.294491 3.087720 4.491510 6.286645 1.364557 0.000000 8.669716 7.625425 7.635114 1.270195 1.390440 6.267546 3.886748 4.945718 6.715178 4.578982 5.979267 7.436613 2.477233 1.495962 0.000000 4.093448 2.857893 2.865996 4.830425 6.271537 2.178219 2.178335 1.096012 3.445357 3.437847 3.915828 2.706589 2.680457 4.044575 4.941633 0.000000 2.407067 3.787846 3.782461 8.287007 8.767235 2.177403 3.951407 3.444558 1.093500 3.443201 2.186097 2.749355 5.421577 6.373158 7.803745 4.345774 0.000000 6.119604 6.092821 6.093914 5.227062 4.824524 3.909003 2.188820 3.439360 3.435071 1.095187 2.163812 5.412036 2.795182 2.811179 4.272884 4.350143 4.339824 0.000000 4.825587 5.618161 5.614965 7.481639 7.308679 3.426983 3.454699 3.914504 2.173146 2.171564 1.094676 4.702691 4.719101 5.170427 6.664468 5.010504 2.513078 2.488054 0.000000 6.340377 5.137323 5.143009 2.476511 3.974686 4.071920 2.200883 2.660905 4.902708 3.508077 4.665589 5.014637 1.100181 2.089708 2.602978 2.385579 5.973708 3.877762 5.634899 0.000000 7.674499 7.114049 7.123908 3.387400 2.616010 5.262291 2.851384 4.244169 5.266331 2.853234 4.221647 6.671205 2.157933 1.098223 2.233825 4.735486 6.291697 2.208567 4.693538 3.092353 0.000000 9.960769 9.201739 9.214132 3.247727 1.018237 7.530545 5.073448 6.384345 7.618431 5.206384 6.560633 8.876919 3.978650 2.619049 2.120642 6.651112 8.646448 4.470085 6.943087 4.501086 2.354813 0.000000 10.728193 9.680320 9.692135 2.543983 1.019490 8.313087 5.891615 7.013343 8.661852 6.381979 7.784897 9.510000 4.533306 3.369137 2.076362 7.008673 9.736516 5.842828 8.325561 4.644943 3.634360 1.757494 0.000000 C10H8F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.10830959999993 AuxInfo=1/0/N:11,10,9,13,14,8,7,6,15,12,1,2,3,5,4/E:(11,12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:23FFFO1NC3C3C3C3C3C3CC3C3C3HHHHHHHH/rB:;;;;;;s6s7;s6;s7;s9s10;s1s2s3s6;s7;s13;s4s5s14;s8;s9;s10;s11;s13;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3394838 0.2285858 0.2028795 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= 5671 NPrTT= 29742 LenC2= 4921 LenP2D= 16673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.21D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 161 161 161 161 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -814.172583691159 -813.475179231063 0.697404460096 -814.084658063389 -0.609478832326 -814.402632145927 -0.317974082538 -814.426712668501 -0.024080522575 -814.458843262202 -0.032130593700 -814.461004392681 -0.002161130479 -814.461300312615 -0.000295919934 -814.461409136155 -0.000108823540 -814.461421177813 -0.000012041659 -814.461422183724 -0.000001005911 -814.461388720008 0.000033463716 -814.461388696859 0.000000023149 -814.461388832050 -0.000000135191 -814.461388905045 -0.000000072995 -814.461388928950 -0.000000023904 -814.461388929588 -0.000000000639 -814.461388929597 -0.000000000008 -814.461388929641 -0.000000000045 -814.461388930 19 8.107235836897e+02 -3.750055100480e+03 1.206515727826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406259. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.48D-15 1.39D-09 XBig12= 5.93D+02 1.63D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.48D-15 1.39D-09 XBig12= 1.15D+02 2.13D+00. 69 vectors produced by pass 2 Test12= 8.48D-15 1.39D-09 XBig12= 4.34D-01 8.38D-02. 69 vectors produced by pass 3 Test12= 8.48D-15 1.39D-09 XBig12= 2.51D-04 3.40D-03. 56 vectors produced by pass 4 Test12= 8.48D-15 1.39D-09 XBig12= 6.73D-08 2.61D-05. 11 vectors produced by pass 5 Test12= 8.48D-15 1.39D-09 XBig12= 4.57D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 8.48D-15 1.39D-09 XBig12= 1.03D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 346 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.239 -8.630 124.753 -0.133 -0.126 54.387 398.310 -6.783 268.134 -0.330 -0.457 83.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT913.900S 2017-05-13T01:20:02.000+02:00 -24.31135 -24.30350 -24.30344 -18.73650 -14.03152 -10.15689 -10.01425 -9.95846 -9.95104 -9.94425 -9.94349 -9.94100 -9.93975 -9.93539 -9.93067 -1.19090 -1.11732 -1.10944 -0.94866 -0.83468 -0.82183 -0.75837 -0.73011 -0.70100 -0.64802 -0.61567 -0.58092 -0.56824 -0.53471 -0.51788 -0.51704 -0.50847 -0.48833 -0.46933 -0.45997 -0.43681 -0.41713 -0.39975 -0.39319 -0.39020 -0.37765 -0.37583 -0.37009 -0.36579 -0.36064 -0.35396 -0.34794 -0.34569 -0.33648 -0.32695 -0.29624 -0.26319 -0.23759 -0.22951 -0.21114 -0.11218 -0.08315 -0.04023 0.01987 0.02780 0.03921 0.04258 0.05753 0.07456 0.08095 0.10267 0.10334 0.10949 0.12652 0.13705 0.16199 0.17648 0.17814 0.19306 0.20146 0.22147 0.22961 0.23698 0.23737 0.25666 0.26219 0.26424 0.28165 0.28862 0.29840 0.30948 0.32281 0.32399 0.33001 0.33956 0.35144 0.35833 0.37455 0.37678 0.38171 0.38547 0.39282 0.41377 0.41816 0.42883 0.43711 0.45146 0.45641 0.46977 0.48856 0.49809 0.51986 0.53435 0.54589 0.58205 0.60031 0.62441 0.64988 0.67266 0.70277 0.71472 0.75609 0.76375 0.76969 0.77745 0.79842 0.82339 0.83694 0.86586 0.87186 0.88672 0.91124 0.91835 0.95016 0.95544 0.97244 0.98123 1.01338 1.03597 1.05590 1.07035 1.08106 1.10278 1.12116 1.14089 1.17586 1.24064 1.28324 1.30483 1.33724 1.40143 1.44495 1.67905 1.75958 1.85732 2.18527 22.20789 22.39066 22.43239 22.49256 22.53344 22.58633 22.62435 22.69303 22.72391 22.75459 31.44131 41.54883 52.89337 52.93211 53.05884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O N C C C C C C C C C C H H H H H H H H -0.163952 -0.164234 -0.164237 -0.270181 -0.630013 0.288082 0.503484 -0.473347 -0.374985 -0.369822 -0.210586 0.255538 -0.244275 -0.343485 0.223051 0.267617 0.270464 0.231924 0.239221 0.273876 0.206256 0.310854 0.338750 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 F F F O N C C C C C C C C C C -0.163952 -0.164234 -0.164237 -0.270181 0.019592 0.288082 0.503484 -0.205730 -0.104521 -0.137898 0.028634 0.255538 0.029601 -0.137229 0.223051 0.00000 1.35992228e+00 2.44516194e+00 -1.03657809e-02 2.15239417e+02 -8.63021508e+00 1.24753050e+02 -1.32983705e-01 -1.25547884e-01 5.43870772e+01 -29.6202 -9.7054 -1.3495 0.0004 0.0007 0.0009 3.4248 32.6551 70.4004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.4758 32.5162 70.4001 77.6350 123.7761 147.5642 159.3736 226.2466 269.3638 273.9222 304.2676 332.8626 378.5008 429.1341 464.6419 484.2022 487.7954 530.4949 544.4969 562.1661 608.3831 613.8959 639.6748 689.1753 711.8888 713.5914 812.2062 871.3919 874.9016 914.9820 916.7965 929.4942 987.5571 987.6154 995.3494 1009.0872 1013.8023 1046.3841 1055.3209 1109.1004 1189.2387 1203.5126 1234.5363 1292.1348 1303.5329 1324.7296 1356.2037 1393.4503 1429.4277 1486.8719 1577.7258 1596.4335 1614.1455 1624.6238 1664.0981 3100.6860 3111.6295 3140.6039 3145.0468 3159.8475 3179.4034 3521.7508 3677.5531 12.3772 4.8167 7.7147 5.6825 6.2195 2.7389 6.9080 8.7216 3.1187 6.8083 5.5830 8.2520 6.4871 4.5967 2.4346 4.3231 1.4361 5.9351 6.1616 1.4921 11.9362 2.9213 5.5643 2.3798 2.9645 7.8297 1.5465 5.2308 1.9179 2.8832 1.5931 1.4333 4.4121 6.0756 1.6423 6.2507 1.1969 2.0238 3.7391 1.7573 1.1026 1.6721 1.4712 2.1908 2.6066 1.2676 3.0319 7.6416 3.3180 2.5856 2.6005 5.9255 5.9177 1.7612 5.6189 1.0918 1.0893 1.0870 1.0928 1.0934 1.0976 1.0448 1.1044 0.0059 0.0030 0.0225 0.0202 0.0561 0.0351 0.1034 0.2630 0.1333 0.3010 0.3045 0.5387 0.5476 0.4987 0.3097 0.5972 0.2013 0.9841 1.0763 0.2778 2.6030 0.6487 1.3415 0.6660 0.8852 2.3491 0.6011 2.3402 0.8649 1.4222 0.7889 0.7296 2.5352 3.4915 0.9587 3.7501 0.7248 1.3056 2.4535 1.2736 0.9188 1.4270 1.3211 2.1551 2.6096 1.3106 3.2856 8.7421 3.9944 3.3680 3.8139 8.8977 9.0842 2.7389 9.1677 6.1848 6.2142 6.3171 6.3684 6.4320 6.5369 7.6350 8.8003 0.4856 7.5655 0.8904 1.6994 0.7601 2.5969 7.1663 1.6742 1.3000 4.4794 0.0497 7.5628 0.0016 0.6813 41.4867 2.5112 101.6755 15.0486 22.2206 120.6884 18.5753 37.7425 0.0267 45.8459 0.0075 5.3203 68.1471 30.1099 32.0975 10.5873 8.3641 12.2948 157.1714 12.9713 49.8810 157.9760 53.7308 3.5330 129.9789 5.0696 11.8277 142.1231 99.8648 41.8813 80.2369 24.2348 203.3340 48.3026 97.4964 5.4953 184.4443 0.7868 2.0410 159.0198 107.3623 0.6962 16.3268 4.2875 1.6364 10.7479 5.6133 64.1432 27.8183 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.44 -0.23 0.28 -0.19 0.23 -0.28 -0.18 0.00 0.00 0.19 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 0.00 -0.16 0.00 0.00 -0.17 0.00 0.00 -0.24 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.21 0.00 0.00 -0.21 0.00 0.00 -0.24 0.00 0.00 -0.35 0.00 0.00 0.17 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 -0.08 0.05 0.02 -0.06 -0.05 -0.02 -0.06 0.00 0.00 0.27 0.00 0.00 -0.36 0.00 0.00 0.03 0.00 0.00 0.11 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 0.17 0.00 0.00 0.08 0.00 0.00 0.31 0.00 0.00 -0.29 0.00 0.00 -0.61 0.00 0.00 -0.35 -0.01 0.18 0.00 -0.19 0.05 0.00 -0.18 0.06 0.00 0.30 0.08 0.01 -0.02 0.29 0.00 0.00 -0.07 0.00 0.01 -0.19 -0.01 -0.03 -0.14 -0.01 0.07 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