Gaussian 09 GINC-KIMIK2080 CBGUSER 000006913 EM64L-G09RevD.01 14-Apr-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 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7872.inp" -scrdir="/scratch/" chk=000006913.chk nprocshared=4 mem=3GB #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 000006913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 4 22 23 4 6 8 4 7 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 1.4141 1.0106 1.0105 1.3948 1.3949 1.4944 1.3949 1.3949 1.4944 1.3948 1.3949 1.4915 1.0876 1.0875 1.0952 1.095 1.0956 1.0952 1.095 1.0956 1.0954 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 22 4 4 6 4 4 7 1 1 2 6 6 7 2 2 5 3 3 5 2 2 2 13 13 14 3 3 3 16 16 17 5 5 5 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 23 23 6 8 8 7 9 9 2 3 3 7 10 10 5 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.6926 120.6952 118.612 119.9992 121.2069 118.7939 120.0037 121.2113 118.785 119.9991 120.0037 119.9972 119.9972 120.006 119.9968 120.0057 120.292 119.7022 119.9971 120.2982 119.7046 110.5718 110.5759 111.8022 109.5275 107.1146 107.1204 110.5694 110.5726 111.8046 109.5328 107.1143 107.1189 111.1624 111.1632 110.0657 106.9625 108.6975 108.6873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 2 3 2 3 1 3 1 3 5 11 5 11 13 14 15 13 14 15 1 2 1 2 5 12 5 12 16 17 18 16 17 18 2 11 2 11 3 12 3 12 19 20 21 19 20 21 -179.953 0.0754 -0.0831 179.9453 -179.9906 -0.019 0.0376 -179.9908 0.0047 -179.859 179.9773 0.1136 -60.7174 60.7655 -179.9709 119.3104 -119.2066 0.0569 179.9953 0.0237 0.0084 -179.9632 -0.0142 179.8732 179.973 -0.1395 -60.7621 60.7237 179.9847 119.2508 -119.2634 -0.0023 0.0047 179.8693 -179.9819 -0.1174 0.0 -179.8881 179.9867 0.0986 -149.4623 -30.4278 90.0488 30.551 149.5855 -89.9379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 3741 NPrTT= 18777 LenC2= 3634 LenP2D= 12943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.44D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00840 0.00840 0.00878 0.01505 0.01505 0.01583 0.01643 0.01646 0.01961 0.02136 0.02156 0.02157 0.02157 0.02160 0.06964 0.07094 0.07159 0.07206 0.07234 0.07234 0.15435 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16081 0.16785 0.21784 0.23447 0.24455 0.24995 0.25000 0.25000 0.25064 0.32970 0.33110 0.33799 0.34176 0.34186 0.34200 0.34221 0.34229 0.34237 0.34288 0.34498 0.34758 0.35101 0.35165 0.40561 0.42482 0.43191 0.45862 0.45883 0.45943 0.46483 0.46486 0.48278 RFO step: Lambda=-8.52025538D-06. 1 2 3 0.00198547 0.00000256 0.00000000 0.00000201 0.00000072 0.00000072 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 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65390 1.91661 1.91661 2.70059 2.67113 2.87078 2.70061 2.67110 2.87079 2.67767 2.67770 2.87554 2.07514 2.07514 2.09718 2.09713 2.08446 2.09713 2.09717 2.08446 2.08889 2.08888 2.09426 2.10748 2.10749 2.06822 2.07517 2.09753 2.11047 2.07518 2.09752 2.11047 2.09365 2.09364 2.09588 2.05259 2.11525 2.11520 2.13377 2.06952 2.07990 2.13376 2.06954 2.07989 1.95388 1.95325 1.93530 1.87423 1.87147 1.87141 1.95328 1.95384 1.93530 1.87424 1.87138 1.87150 1.94479 1.94478 1.94799 1.87908 1.87166 1.87167 3.13982 0.00216 -0.00220 -3.13986 -3.13816 -0.00050 -0.00126 3.13640 -0.00326 3.13892 -3.14013 0.00205 -1.04931 1.05591 -3.13854 2.08750 -2.09047 -0.00173 3.13816 0.00050 0.00130 -3.13636 0.00326 -3.13895 3.14009 -0.00213 -1.05557 1.04965 3.13890 2.09085 -2.08712 0.00213 0.00677 -3.13541 -3.11629 0.02472 -0.00677 3.13544 3.11629 -0.02468 -2.62895 -0.52971 1.56226 0.53184 2.63108 -1.56013 -0.00070 -0.00001 -0.00001 0.00034 -0.00059 -0.00041 0.00034 -0.00059 -0.00041 -0.00037 -0.00037 -0.00056 0.00010 0.00010 -0.00003 -0.00002 -0.00013 -0.00002 -0.00002 -0.00013 -0.00017 -0.00017 0.00000 0.00013 0.00013 -0.00025 0.00005 -0.00036 0.00031 0.00005 -0.00036 0.00031 0.00025 0.00025 -0.00050 -0.00036 0.00018 0.00018 0.00038 -0.00026 -0.00012 0.00038 -0.00026 -0.00012 0.00005 0.00008 0.00008 -0.00013 -0.00003 -0.00005 0.00007 0.00005 0.00008 -0.00013 -0.00005 -0.00003 0.00005 0.00005 0.00002 0.00008 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00004 -0.00009 0.00007 -0.00001 -0.00007 0.00009 0.00001 -0.00172 0.00010 0.00011 0.00096 -0.00133 -0.00115 0.00096 -0.00133 -0.00116 -0.00031 -0.00032 -0.00175 0.00071 0.00072 0.00039 0.00039 0.00040 0.00038 0.00039 0.00040 0.00031 0.00031 0.00043 0.00004 0.00004 -0.00008 -0.00009 -0.00043 0.00052 -0.00009 -0.00043 0.00052 0.00026 0.00027 -0.00054 -0.00028 0.00013 0.00014 0.00049 -0.00103 0.00053 0.00050 -0.00103 0.00053 -0.00007 -0.00007 -0.00073 -0.00068 0.00082 0.00080 -0.00007 -0.00007 -0.00073 -0.00068 0.00081 0.00081 -0.00083 -0.00084 -0.00014 0.00188 0.00003 0.00004 -0.00013 0.00003 -0.00002 0.00013 0.00001 -0.00015 -0.00036 -0.00052 -0.00010 -0.00057 0.00027 -0.00020 0.00068 -0.00029 0.00018 0.00030 -0.00067 -0.00019 -0.00001 0.00015 0.00030 0.00046 0.00010 0.00055 -0.00021 0.00023 0.00031 -0.00066 -0.00018 0.00063 -0.00034 0.00014 0.00034 0.00080 0.00130 0.00177 -0.00034 -0.00078 -0.00130 -0.00174 -0.00112 0.00013 -0.00049 -0.00013 0.00112 0.00051 -0.00054 -0.00008 -0.00008 0.00039 -0.00029 -0.00037 0.00038 -0.00029 -0.00037 -0.00064 -0.00064 -0.00036 -0.00020 -0.00020 -0.00032 -0.00031 -0.00072 -0.00031 -0.00032 -0.00073 -0.00077 -0.00078 -0.00028 0.00090 0.00090 -0.00180 0.00034 -0.00144 0.00110 0.00034 -0.00145 0.00111 0.00081 0.00079 -0.00160 -0.00205 0.00101 0.00103 0.00148 -0.00065 -0.00083 0.00149 -0.00066 -0.00083 0.00035 0.00057 0.00138 -0.00099 -0.00064 -0.00084 0.00054 0.00038 0.00138 -0.00100 -0.00082 -0.00066 0.00130 0.00129 -0.00010 -0.00006 -0.00131 -0.00130 -0.00015 0.00010 -0.00011 0.00014 -0.00108 -0.00132 -0.00070 -0.00094 0.00059 0.00000 0.00021 -0.00039 0.00031 -0.00031 -0.00006 0.00070 0.00008 0.00034 0.00109 0.00133 0.00072 0.00096 -0.00060 0.00005 -0.00024 0.00041 0.00021 -0.00042 -0.00005 -0.00016 -0.00079 -0.00042 0.00012 0.00072 0.00055 0.00115 -0.00011 -0.00077 -0.00054 -0.00120 -0.00108 0.00061 -0.00023 -0.00060 0.00109 0.00025 -0.00226 0.00003 0.00002 0.00135 -0.00162 -0.00152 0.00134 -0.00162 -0.00153 -0.00095 -0.00097 -0.00210 0.00052 0.00052 0.00006 0.00008 -0.00033 0.00007 0.00007 -0.00033 -0.00046 -0.00047 0.00015 0.00095 0.00094 -0.00188 0.00026 -0.00188 0.00162 0.00025 -0.00188 0.00163 0.00107 0.00107 -0.00214 -0.00233 0.00114 0.00117 0.00198 -0.00168 -0.00030 0.00199 -0.00169 -0.00029 0.00028 0.00050 0.00065 -0.00167 0.00018 -0.00004 0.00047 0.00031 0.00065 -0.00167 -0.00001 0.00016 0.00046 0.00045 -0.00025 0.00182 -0.00128 -0.00126 -0.00027 0.00013 -0.00013 0.00027 -0.00108 -0.00147 -0.00106 -0.00145 0.00049 -0.00057 0.00048 -0.00058 0.00099 -0.00061 0.00012 0.00101 -0.00059 0.00014 0.00108 0.00148 0.00103 0.00142 -0.00050 0.00059 -0.00045 0.00064 0.00052 -0.00108 -0.00023 0.00047 -0.00113 -0.00028 0.00045 0.00152 0.00184 0.00291 -0.00045 -0.00155 -0.00184 -0.00294 -0.00221 0.00074 -0.00073 -0.00073 0.00222 0.00075 2.65165 1.91663 1.91663 2.70193 2.66951 2.86926 2.70195 2.66948 2.86926 2.67671 2.67673 2.87344 2.07566 2.07566 2.09724 2.09721 2.08414 2.09721 2.09724 2.08414 2.08842 2.08841 2.09441 2.10843 2.10842 2.06633 2.07543 2.09565 2.11209 2.07543 2.09564 2.11210 2.09472 2.09471 2.09374 2.05026 2.11639 2.11636 2.13575 2.06784 2.07960 2.13574 2.06785 2.07960 1.95416 1.95375 1.93595 1.87256 1.87165 1.87137 1.95375 1.95415 1.93595 1.87256 1.87137 1.87165 1.94526 1.94523 1.94774 1.88090 1.87038 1.87040 3.13955 0.00229 -0.00234 -3.13959 -3.13924 -0.00198 -0.00231 3.13495 -0.00276 3.13835 -3.13964 0.00147 -1.04832 1.05530 -3.13841 2.08851 -2.09106 -0.00159 3.13924 0.00198 0.00232 -3.13494 0.00276 -3.13836 3.13963 -0.00149 -1.05505 1.04857 3.13867 2.09132 -2.08825 0.00185 0.00723 -3.13388 -3.11444 0.02763 -0.00722 3.13389 3.11444 -0.02763 -2.63116 -0.52898 1.56153 0.53111 2.63330 -1.55938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000695 0.000196 0.006254 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.428795e-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 1 1 2 2 2 3 3 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 4 22 23 4 6 8 4 7 9 6 7 10 11 12 13 14 15 16 17 18 19 20 21 1.4044 1.0142 1.0142 1.4291 1.4135 1.5192 1.4291 1.4135 1.5192 1.417 1.417 1.5217 1.0981 1.0981 1.1098 1.1098 1.1031 1.1098 1.1098 1.1031 1.1054 1.1054 1.1082 -DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 22 4 4 6 4 4 7 1 1 2 6 6 7 2 2 5 3 3 5 2 2 2 13 13 14 3 3 3 16 16 17 5 5 5 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 22 23 23 6 8 8 7 9 9 2 3 3 7 10 10 5 11 11 5 12 12 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.7497 120.7502 118.5 118.8986 120.1797 120.9212 118.8991 120.1792 120.9211 119.9574 119.9569 120.0853 117.6045 121.195 121.1918 122.256 118.5747 119.1692 122.2553 118.5757 119.169 111.9488 111.9129 110.8846 107.3856 107.2271 107.224 111.9146 111.947 110.8845 107.3858 107.2221 107.2289 111.4284 111.4276 111.6114 107.6636 107.2383 107.2386 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-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|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 22 22 23 23 6 6 8 8 4 4 8 8 4 4 4 6 6 6 7 7 9 9 4 4 9 9 4 4 4 7 7 7 7 7 10 10 6 6 10 10 6 6 6 7 7 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 4 4 4 4 7 7 7 7 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 2 3 2 3 1 3 1 3 5 11 5 11 13 14 15 13 14 15 1 2 1 2 5 12 5 12 16 17 18 16 17 18 2 11 2 11 3 12 3 12 19 20 21 19 20 179.8983 0.1236 -0.1262 -179.9009 -179.8033 -0.0289 -0.0719 179.7026 -0.1866 179.8468 -179.916 0.1175 -60.121 60.499 -179.825 119.6049 -119.7751 -0.0991 179.8033 0.0288 0.0742 -179.7003 0.1866 -179.8489 179.9137 -0.1218 -60.4797 60.1407 179.8457 119.7968 -119.5829 0.1221 0.388 -179.6456 -178.55 1.4163 -0.388 179.6477 178.5501 -1.4142 -150.6278 -30.3504 89.5108 30.4723 150.7497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.432594 0.000000 2.432706 2.415900 0.000000 1.414100 1.394809 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15902 0.83143 0.80686 0.76575 0.94635 0.98179 1.22829 0.20211 0.19798 0.59706 1.17426 0.81395 0.75227 0.31790 0.92916 0.89538 0.81002 -0.11400 -0.19703 0.22417 1.17426 0.81395 0.75227 0.31793 0.92916 0.89537 0.81000 -0.11408 -0.19697 0.22417 1.17433 0.81386 0.75860 0.37642 0.81784 0.96270 0.82048 -0.00199 -0.01693 0.18472 1.17432 0.81403 0.75558 0.32549 0.90465 0.92716 0.78657 -0.12717 -0.28784 0.20916 1.17433 0.81395 0.74818 0.55370 0.92332 0.93188 0.78794 0.19674 0.25935 0.26214 1.17433 0.81395 0.74818 0.55373 0.92331 0.93187 0.78793 0.19658 0.25925 0.26215 1.17415 0.81428 0.72297 0.72607 0.93079 0.89935 0.92426 0.26200 0.19276 0.21439 1.17415 0.81428 0.72297 0.72608 0.93080 0.89935 0.92425 0.26203 0.19271 0.21440 1.17416 0.81429 0.72561 0.71215 0.89081 0.93523 0.92707 0.16015 0.25265 0.23533 0.52221 0.23792 0.52224 0.23784 0.51363 0.26246 0.51369 0.26233 0.51497 0.24586 0.51363 0.26252 0.51367 0.26232 0.51498 0.24583 0.51536 0.26607 0.51537 0.26607 0.51380 0.25686 0.49926 0.18441 0.49931 0.18436 1.8237 -0.0005 -0.0471 1.8243 -51.7853 -55.0718 -65.0788 0.0006 0.0416 -0.0014 5.5267 2.2401 -7.7668 0.0006 0.0416 -0.0014 25.4022 0.0022 -0.8350 1.3543 -0.0013 0.0555 -0.7326 -0.0018 0.6209 -0.0005 -1067.9063 -877.4243 -89.5061 -0.0035 -1.0945 -0.0047 0.0053 2.8536 -0.0037 -319.5480 -213.6040 -168.7162 0.0032 -2.4015 0.0062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453365 0.000000 2.453372 2.476330 0.000000 1.404386 1.429089 1.429103 0.000000 4.265234 2.478637 2.478632 2.860850 0.000000 3.733480 1.413500 2.828572 2.447992 1.416960 0.000000 3.733479 2.828585 1.413486 2.448000 1.416979 2.424108 0.000000 2.895683 1.519152 3.868439 2.555955 3.868112 2.551989 4.347726 0.000000 2.895678 3.868436 1.519156 2.555964 3.868116 4.347717 2.551978 5.111184 0.000000 5.786687 3.872043 3.872010 4.382317 1.521671 2.560629 2.560604 5.110127 5.110090 0.000000 4.614454 2.165338 3.926674 3.438304 2.174947 1.098119 3.421948 2.740400 5.445816 2.761822 0.000000 4.614459 3.926687 2.165336 3.438318 2.174961 3.421944 1.098119 5.445826 2.740404 2.761768 4.333079 0.000000 2.894736 2.190835 4.238202 2.890309 4.527218 3.292478 4.870873 1.109779 5.329095 5.803110 3.512961 5.947509 0.000000 2.898333 2.190366 4.242017 2.892262 4.528138 3.293043 4.874711 1.109751 5.335766 5.794201 3.513334 5.952778 1.788617 0.000000 3.983479 2.172389 4.648291 3.472127 4.060988 2.644986 4.850481 1.103051 6.006032 5.051669 2.367403 5.929086 1.781409 1.781350 0.000000 2.898075 4.241961 2.190393 2.892166 4.528268 4.874747 3.293178 5.335646 1.109755 5.794348 5.952821 3.513541 5.614615 5.329139 6.286099 0.000000 2.894977 4.238239 2.190812 2.890414 4.527088 4.870812 3.292318 5.329205 1.109775 5.802893 5.947438 3.512758 5.315448 5.614974 6.278714 1.788619 0.000000 3.983475 4.648294 2.172393 3.472139 4.061000 4.850476 2.644979 6.006037 1.103051 5.051625 5.929084 2.367409 6.278699 6.286132 6.819502 1.781331 1.781426 0.000000 6.282275 4.629169 4.124561 4.901538 2.183209 3.431367 2.729536 5.959925 5.138450 1.105391 3.754239 2.522953 6.549761 6.679411 5.989042 5.925440 5.780602 4.868760 0.000000 6.282267 4.124262 4.629419 4.901526 2.183196 2.729078 3.431724 5.137951 5.960344 1.105388 2.522084 3.754820 5.780674 5.924506 4.868018 6.679691 6.550230 5.989640 1.784735 0.000000 6.266123 4.373963 4.373308 4.887826 2.187663 3.099196 3.098311 5.554488 5.553447 1.108233 3.203877 3.202324 6.385570 6.079254 5.452233 6.078489 6.384476 5.450748 1.782172 1.782172 0.000000 1.014225 3.376793 2.661927 2.111273 4.862553 4.554425 4.064097 3.909072 2.524010 6.365198 5.506735 4.771839 3.844373 3.849036 4.997683 2.350133 2.348328 3.617810 6.735806 6.962920 6.833402 0.000000 1.014227 2.661936 3.376807 2.111280 4.862567 4.064119 4.554436 2.524032 3.909068 6.365223 4.771853 5.506751 2.348028 2.350477 3.617833 3.848764 3.844624 4.997682 6.962819 6.735688 6.833702 1.743264 0.000000 1.6947129 1.2274379 0.7216812 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= 124 124 124 124 124 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 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= 3741 NPrTT= 18777 LenC2= 3632 LenP2D= 12871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.704794402183 -404.796655663518 -0.091861261336 -404.954073061462 -0.157417397944 -404.952104653570 0.001968407892 -404.959461980747 -0.007357327177 -404.959663118850 -0.000201138104 -404.959666294930 -0.000003176079 -404.959656483575 0.000009811355 -404.959656682333 -0.000000198758 -404.959656759280 -0.000000076947 -404.959656838640 -0.000000079360 -404.959656843919 -0.000000005279 -404.959656844151 -0.000000000232 -404.959656844190 -0.000000000038 -404.959656844188 0.000000000002 -404.959656844 15 4.034140969456e+02 -1.973699868921e+03 6.488966194852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.17483838e-01 -1.90213097e-04 -1.85126255e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007397103 -0.000109561 0.000091698 -0.007843933 0.023149858 -0.000777591 -0.007857473 -0.023135977 -0.000727101 0.030823522 -0.000033251 0.000016000 -0.016044503 -0.000069426 0.002794000 0.001297218 -0.003369081 -0.000125808 0.001314622 0.003514789 -0.000106922 0.001911319 0.003710448 0.000237673 0.001961898 -0.003699315 0.000044278 -0.008089566 0.000028277 0.002623823 -0.002075633 0.005593788 0.000445257 -0.002097522 -0.005633779 0.000435140 0.008124918 0.003164000 0.005162663 0.008128198 0.003129374 -0.005254091 -0.003310397 0.002788571 -0.000001418 0.008081497 -0.003132419 -0.005153663 0.008167073 -0.003170193 0.005224425 -0.003324816 -0.002798436 -0.000000813 -0.003949264 -0.005502776 0.000703207 -0.003939468 0.005496416 0.000700150 -0.007298754 -0.000015535 -0.006376553 0.001681511 -0.002425697 0.000021819 0.001736657 0.002519926 0.000023829 0.030823522 0.006943206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -404.967461189491 -404.967510174205 -0.000048984715 -404.967497559979 0.000012614227 -404.967516825665 -0.000019265686 -404.967517499104 -0.000000673440 -404.967517515934 -0.000000016829 -404.967517518650 -0.000000002717 -404.967517518735 -0.000000000085 -404.967517518745 -0.000000000010 -404.967517518749 -0.000000000003 -404.967517519 10 4.027620706876e+02 -1.957169404600e+03 6.410114945422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 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 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 -13.995532 -9.929047 -9.893447 -9.893423 -9.888379 -9.888376 -9.886622 -9.880243 -9.880223 -9.876227 -0.828379 -0.749590 -0.697057 -0.680624 -0.624379 -0.600828 -0.594772 -0.517626 -0.502291 -0.464350 -0.453825 -0.393927 -0.382102 -0.374764 -0.361323 -0.360655 -0.351338 -0.347371 -0.346842 -0.332930 -0.310630 -0.297803 -0.287060 -0.278383 -0.246772 -0.195467 -0.152856 -0.012914 0.001270 0.057043 0.088217 0.104347 0.111892 0.116095 0.129723 0.131955 0.149447 0.152483 0.165684 0.169449 0.171832 0.180116 0.183171 0.194283 0.196438 0.209718 0.218149 0.245947 0.250878 0.263786 0.273462 0.277004 0.278834 0.303516 0.320213 0.332105 0.336897 0.349255 0.354997 0.376541 0.393343 0.401806 0.403787 0.408304 0.428547 0.437453 0.446065 0.464243 0.464435 0.471198 0.480956 0.502186 0.511969 0.528647 0.588961 0.601789 0.653885 0.666763 0.668472 0.745372 0.760762 0.805791 0.812417 0.845887 0.892105 0.913831 0.955091 0.992215 1.000594 1.004080 1.027300 1.053374 1.078958 1.081801 1.101107 1.102811 1.116119 1.129244 1.174399 1.242719 1.265628 1.313814 1.315538 1.323968 1.415524 1.444263 22.323051 22.567500 22.600649 22.639832 22.652682 22.657876 22.703580 22.739520 22.825523 31.509943 22.047215 15.955998 15.954201 15.956570 15.956109 15.956443 15.956376 15.953759 15.955160 15.956446 1.809983 1.557449 1.459380 1.535504 1.360964 1.505019 1.570494 1.368049 1.549894 1.331154 1.288026 1.287865 1.351458 0.900684 0.935723 1.315054 0.944218 1.120074 1.208904 1.139762 1.234629 1.146953 1.512397 1.443865 1.230199 1.167577 1.457482 1.400407 1.527940 1.265547 1.065405 1.118387 1.034023 1.583607 1.215528 1.122762 0.970106 0.977578 1.088033 1.013196 1.057001 0.830350 1.054755 1.335800 1.158015 1.127058 1.732935 0.956798 1.538955 1.303194 1.527332 0.971767 1.253648 1.800102 1.284140 1.405904 1.673448 1.375155 1.659036 2.236711 2.301722 1.613700 1.825886 1.775852 1.416410 1.962596 2.305049 2.672412 1.674894 2.446722 1.828734 1.783257 2.068210 1.880293 1.680018 2.912818 3.073646 2.266029 2.641594 2.377058 2.385610 2.227790 2.163041 2.860945 3.204539 3.128333 3.066060 3.064328 3.022410 3.041327 2.779021 2.530250 2.544410 2.562373 2.725290 2.580796 2.693134 2.836337 3.052373 2.665222 2.734927 2.633488 2.722281 2.612040 2.899341 3.495282 57.412615 57.415538 57.412057 57.392704 57.398394 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0.37840 0.23954 -0.55587 -0.32275 0.04221 0.53722 -0.12032 -0.43867 -0.09778 0.21810 -1.19162 -0.24393 -1.49449 0.96908 -0.40397 0.02973 -1.72531 -1.43973 -1.37876 0.34121 -0.04197 -0.04170 0.03690 0.08250 0.14161 0.25182 -0.13213 0.02396 -0.39160 0.07176 -0.76490 0.63062 0.42364 -0.09074 0.37662 -0.92221 -0.03844 0.02729 -0.00108 -0.03331 -0.01123 0.00516 -0.00438 0.04683 -0.00878 -0.04149 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.15902 0.83142 0.80785 0.76577 0.95009 0.98213 1.22321 0.19533 0.20219 0.58855 1.17432 0.81402 0.74915 0.36298 0.91328 0.87694 0.81026 -0.10569 -0.18556 0.22976 1.17432 0.81402 0.74915 0.36298 0.91329 0.87693 0.81025 -0.10573 -0.18549 0.22976 1.17439 0.81391 0.75789 0.41720 0.81458 0.94932 0.80410 -0.00667 -0.04977 0.19321 1.17437 0.81410 0.75258 0.36522 0.88891 0.91086 0.78765 -0.12853 -0.25944 0.21290 1.17438 0.81399 0.74828 0.57064 0.91291 0.92418 0.77876 0.17461 0.24139 0.26888 1.17438 0.81399 0.74827 0.57068 0.91291 0.92418 0.77877 0.17447 0.24128 0.26886 1.17420 0.81431 0.72050 0.74108 0.92132 0.89087 0.91539 0.26222 0.19618 0.21766 1.17420 0.81431 0.72050 0.74108 0.92133 0.89086 0.91539 0.26225 0.19615 0.21766 1.17421 0.81432 0.72326 0.72874 0.87516 0.92958 0.92034 0.16232 0.25676 0.23744 0.51780 0.25457 0.51780 0.25458 0.50814 0.27022 0.50817 0.27021 0.51136 0.25198 0.50817 0.27023 0.50814 0.27020 0.51136 0.25198 0.51093 0.27053 0.51094 0.27053 0.50852 0.26395 0.49735 0.18415 0.49735 0.18415 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 N C C C C C C C C C H H H H H H H H H H H H H -0.705569 0.360541 0.360520 0.131840 0.481381 -0.608008 -0.607790 -0.853746 -0.853746 -0.822125 0.227627 0.227625 0.221639 0.221621 0.236664 0.221600 0.221661 0.236663 0.218535 0.218532 0.227525 0.318504 0.318504 0.00000 7.83552785e-01 -1.86455204e-04 -2.31511402e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9916 -0.0005 -0.0588 1.9925 -50.6982 -54.9562 -65.7911 -0.0001 0.0523 -0.0003 6.4503 2.1923 -8.6426 -0.0001 0.0523 -0.0003 25.7542 0.0017 -1.2312 2.7351 -0.0029 -0.4141 -0.1688 -0.0021 0.6358 -0.0006 -1097.2135 -900.7012 -91.2825 0.0119 0.1547 -0.0002 0.0157 3.6992 0.0091 -328.9251 -222.5018 -174.8681 0.0026 -2.6800 0.0138 0 -404.9675175 2.579E-9 4.368E-4 4.7956446,1.6299311,-6.4255757,-0.0000724,0.03887,-0.0002365 C01 [X(C9H13N1)] 0.7835528 -0.0001865 -0.0231511 @ -0.001027300 0.000000594 -0.000029305 -0.001110680 0.000871976 0.000042797 -0.001105625 -0.000872536 0.000042349 0.001772106 -0.000002322 -0.000029200 -0.000838373 -0.000007224 0.000049985 0.000724746 -0.000963359 -0.000087622 0.000721153 0.000971955 -0.000091307 -0.000286807 -0.000457553 0.000022337 -0.000286835 0.000458744 0.000017476 0.000541807 0.000004275 0.000398750 0.000011618 0.000117672 0.000050687 0.000012361 -0.000118409 0.000052133 0.000068737 0.000018295 -0.000085458 0.000067796 0.000043642 0.000079882 0.000126208 -0.000061238 -0.000011827 0.000066274 -0.000040657 0.000081289 0.000070461 -0.000021166 -0.000084493 0.000126296 0.000061317 -0.000008107 0.000036082 0.000066592 -0.000217096 0.000037540 -0.000068303 -0.000216908 -0.000059680 -0.000000753 0.000024387 0.000166912 0.000105372 -0.000000351 0.000165202 -0.000106916 -0.000000396 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000006913 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.10300000000001 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5470.inp" -scrdir="/scratch/" chk=000006913-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000006913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001772 0.000437 0.007419 0.003115 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.033788e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.4283204220 126 292 126 37 37 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453365 0.000000 2.453372 2.476330 0.000000 1.404386 1.429089 1.429103 0.000000 4.265235 2.478637 2.478632 2.860850 0.000000 3.733480 1.413500 2.828571 2.447992 1.416960 0.000000 3.733479 2.828585 1.413485 2.447999 1.416980 2.424108 0.000000 2.895684 1.519153 3.868440 2.555955 3.868112 2.551989 4.347726 0.000000 2.895678 3.868435 1.519156 2.555964 3.868117 4.347717 2.551978 5.111184 0.000000 5.786687 3.872043 3.872010 4.382317 1.521670 2.560629 2.560605 5.110127 5.110091 0.000000 4.614454 2.165338 3.926674 3.438303 2.174946 1.098119 3.421949 2.740400 5.445816 2.761822 0.000000 4.614459 3.926687 2.165336 3.438318 2.174961 3.421944 1.098119 5.445826 2.740404 2.761768 4.333079 0.000000 2.894736 2.190835 4.238202 2.890309 4.527218 3.292478 4.870873 1.109780 5.329094 5.803109 3.512961 5.947509 0.000000 2.898333 2.190366 4.242017 2.892262 4.528138 3.293042 4.874711 1.109751 5.335766 5.794201 3.513334 5.952778 1.788618 0.000000 3.983479 2.172389 4.648290 3.472127 4.060987 2.644985 4.850481 1.103051 6.006032 5.051668 2.367402 5.929086 1.781409 1.781350 0.000000 2.898075 4.241961 2.190394 2.892165 4.528268 4.874747 3.293178 5.335647 1.109755 5.794348 5.952821 3.513541 5.614615 5.329139 6.286099 0.000000 2.894977 4.238239 2.190812 2.890414 4.527089 4.870812 3.292318 5.329206 1.109775 5.802893 5.947438 3.512758 5.315448 5.614974 6.278714 1.788619 0.000000 3.983475 4.648293 2.172392 3.472138 4.061000 4.850475 2.644979 6.006037 1.103051 5.051624 5.929083 2.367409 6.278699 6.286131 6.819501 1.781330 1.781426 0.000000 6.282275 4.629168 4.124561 4.901537 2.183209 3.431367 2.729536 5.959925 5.138450 1.105391 3.754239 2.522953 6.549760 6.679411 5.989041 5.925440 5.780602 4.868760 0.000000 6.282267 4.124261 4.629418 4.901526 2.183195 2.729078 3.431724 5.137950 5.960344 1.105387 2.522084 3.754821 5.780673 5.924505 4.868017 6.679691 6.550230 5.989639 1.784735 0.000000 6.266123 4.373963 4.373308 4.887826 2.187663 3.099196 3.098312 5.554487 5.553448 1.108233 3.203877 3.202324 6.385570 6.079254 5.452232 6.078490 6.384477 5.450748 1.782172 1.782172 0.000000 1.014225 3.376793 2.661927 2.111273 4.862554 4.554424 4.064097 3.909072 2.524009 6.365198 5.506735 4.771839 3.844373 3.849036 4.997683 2.350133 2.348329 3.617810 6.735806 6.962920 6.833402 0.000000 1.014227 2.661935 3.376807 2.111280 4.862567 4.064119 4.554436 2.524032 3.909068 6.365224 4.771853 5.506751 2.348027 2.350477 3.617832 3.848764 3.844625 4.997682 6.962819 6.735688 6.833702 1.743265 0.000000 C9H13N 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 0 122.10300000000001 AuxInfo=1/0/N:10,8,9,6,7,5,2,3,4,1/E:(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:23NC3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;;s1s2s3;;s2s5;s3s5;s2;s3;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6947128 1.2274379 0.7216812 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= 3741 NPrTT= 18777 LenC2= 3632 LenP2D= 12871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.75D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -404.732383864204 -404.815035416156 -0.082651551952 -404.960141635393 -0.145106219237 -404.958206150044 0.001935485349 -404.967219287461 -0.009013137417 -404.967463725873 -0.000244438412 -404.967467299360 -0.000003573487 -404.967468636544 -0.000001337185 -404.967517206142 -0.000048569597 -404.967517462010 -0.000000255869 -404.967517435766 0.000000026244 -404.967517485921 -0.000000050155 -404.967517486566 -0.000000000645 -404.967517486625 -0.000000000058 -404.967517486662 -0.000000000037 -404.967517486660 0.000000000002 -404.967517487 16 4.027620705877e+02 -1.957169404046e+03 6.410114955498e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33091133. 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= 8001 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= 4.57D-15 1.39D-09 XBig12= 2.75D+02 1.19D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.57D-15 1.39D-09 XBig12= 6.87D+01 1.62D+00. 69 vectors produced by pass 2 Test12= 4.57D-15 1.39D-09 XBig12= 2.66D-01 6.95D-02. 69 vectors produced by pass 3 Test12= 4.57D-15 1.39D-09 XBig12= 6.46D-05 1.18D-03. 36 vectors produced by pass 4 Test12= 4.57D-15 1.39D-09 XBig12= 8.02D-09 9.96D-06. 4 vectors produced by pass 5 Test12= 4.57D-15 1.39D-09 XBig12= 4.64D-13 9.69D-08. 1 vectors produced by pass 6 Test12= 4.57D-15 1.39D-09 XBig12= 3.36D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.270 -0.002 119.494 -0.347 0.000 58.700 256.998 -0.003 216.345 -0.386 0.000 91.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT649.900S 2017-04-14T10:06:46.000+02:00 -13.99553 -9.92905 -9.89345 -9.89342 -9.88838 -9.88838 -9.88662 -9.88024 -9.88022 -9.87623 -0.82838 -0.74959 -0.69706 -0.68062 -0.62438 -0.60083 -0.59477 -0.51763 -0.50229 -0.46435 -0.45383 -0.39393 -0.38210 -0.37476 -0.36132 -0.36066 -0.35134 -0.34737 -0.34684 -0.33293 -0.31063 -0.29780 -0.28706 -0.27838 -0.24677 -0.19547 -0.15286 -0.01291 0.00127 0.05704 0.08822 0.10435 0.11189 0.11610 0.12972 0.13196 0.14945 0.15248 0.16568 0.16945 0.17183 0.18012 0.18317 0.19428 0.19644 0.20972 0.21815 0.24595 0.25088 0.26379 0.27346 0.27700 0.27883 0.30352 0.32021 0.33211 0.33690 0.34926 0.35500 0.37654 0.39334 0.40181 0.40379 0.40830 0.42855 0.43745 0.44606 0.46424 0.46444 0.47120 0.48096 0.50219 0.51197 0.52865 0.58896 0.60179 0.65389 0.66676 0.66847 0.74537 0.76076 0.80579 0.81242 0.84589 0.89211 0.91383 0.95509 0.99222 1.00059 1.00408 1.02730 1.05337 1.07896 1.08180 1.10111 1.10281 1.11612 1.12924 1.17440 1.24272 1.26563 1.31381 1.31554 1.32397 1.41552 1.44426 22.32305 22.56750 22.60065 22.63983 22.65268 22.65788 22.70358 22.73952 22.82552 31.50994 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 N C C C C C C C C C H H H H H H H H H H H H H -0.705569 0.360541 0.360521 0.131841 0.481378 -0.608007 -0.607789 -0.853745 -0.853746 -0.822125 0.227627 0.227624 0.221639 0.221621 0.236665 0.221600 0.221661 0.236663 0.218535 0.218533 0.227525 0.318504 0.318504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N C C C C C C C C C -0.068560 0.360541 0.360521 0.131841 0.481378 -0.380380 -0.380164 -0.173821 -0.173821 -0.157532 0.00000 7.83576859e-01 1.08801209e-04 2.23134202e-02 1.36270149e+02 -1.65969273e-03 1.19494294e+02 -3.46735321e-01 -2.21120233e-04 5.86999643e+01 -11.7234 -0.0006 -0.0005 -0.0004 8.1067 13.7836 35.6568 114.7508 166.5212 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 35.0953 114.7090 166.5198 170.8273 185.3403 221.3327 258.6983 265.8994 284.7024 324.8018 344.1418 358.0854 451.0693 490.1275 501.1512 552.0461 560.3185 571.2491 741.1742 763.3630 864.0414 889.5806 894.9880 951.7696 993.4898 1005.3221 1014.1474 1038.2146 1040.9402 1047.1997 1119.2812 1164.3694 1268.1780 1269.9580 1336.8832 1377.8207 1391.8225 1394.5514 1397.2367 1424.6930 1457.4160 1471.7410 1472.5635 1472.8715 1476.8830 1488.6631 1507.2336 1600.7200 1622.6304 1640.9359 2944.1142 2945.0400 2963.0191 3010.4842 3010.6041 3042.0289 3069.9529 3080.0735 3080.4226 3106.7634 3111.0068 3580.7025 3720.0970 1.0160 2.4731 2.2138 1.0371 1.2472 2.4632 1.2595 2.4961 2.5279 2.8666 4.4242 1.0718 5.4432 3.0085 3.1597 3.5740 4.1060 3.0437 3.8821 3.7160 1.3223 1.3222 2.3720 3.4142 1.3721 1.7832 1.4231 1.5060 1.4934 1.5476 1.9659 1.7228 1.3272 2.9058 5.3608 2.7930 1.2741 1.2328 1.6292 2.7464 1.4221 1.0461 1.0461 1.0519 1.0772 1.2434 2.1018 7.0520 2.1872 1.7493 1.0394 1.0394 1.0382 1.0976 1.0976 1.0954 1.0992 1.0950 1.0948 1.0909 1.0915 1.0446 1.1036 0.0007 0.0192 0.0362 0.0178 0.0252 0.0711 0.0497 0.1040 0.1207 0.1782 0.3087 0.0810 0.6525 0.4258 0.4675 0.6417 0.7595 0.5852 1.2565 1.2758 0.5816 0.6165 1.1194 1.8222 0.7979 1.0619 0.8623 0.9564 0.9534 0.9999 1.4511 1.3762 1.2576 2.7612 5.6450 3.1240 1.4542 1.4126 1.8739 3.2843 1.7797 1.3350 1.3365 1.3445 1.3843 1.6235 2.8133 10.6462 3.3930 2.7752 5.3083 5.3115 5.3704 5.8607 5.8614 5.9722 6.1039 6.1202 6.1206 6.2038 6.2240 7.8908 8.9987 0.5697 4.1799 4.1757 0.0001 0.7535 0.0019 274.5330 0.9414 0.2860 1.9674 0.0770 0.0108 0.4650 0.0278 0.0354 3.5028 0.3161 3.4562 7.2743 2.2612 22.1339 0.0081 0.5321 0.5756 4.3552 14.3435 9.0821 2.8084 0.0037 23.7119 10.3304 9.2511 4.0165 15.0184 26.8344 0.4197 8.0384 1.0838 15.7693 10.4022 19.5814 23.4201 0.0163 14.1963 1.3192 23.5848 124.7978 0.2777 24.3489 142.1073 65.2635 43.9923 59.3983 0.0644 61.6773 29.0905 20.3439 17.2216 15.8733 36.1941 13.5284 43.7893 22.6755 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 -0.28 -0.50 0.01 -0.28 0.50 0.00 0.58 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.23 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.09 0.00 0.00 -0.09 0.12 0.15 -0.08 -0.12 -0.15 -0.08 0.00 0.00 -0.38 -0.12 0.15 -0.08 0.12 -0.15 -0.08 0.00 0.00 -0.38 -0.04 0.00 0.17 -0.04 0.00 0.17 0.10 0.00 0.17 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.10 0.00 0.00 0.08 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 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