Gaussian 09 GINC-KIMIK2034 CBGUSER 000141272 EM64L-G09RevD.01 14-Jul-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 100.0776 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27204.inp" -scrdir="/scratch/" chk=000141272.chk nprocshared=4 mem=7GB #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 000141272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 2 5 7 6 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 1.4862 1.4802 1.4717 1.48 1.4718 1.5201 1.5258 1.0972 1.0955 1.5257 1.0972 1.0955 1.0973 1.0989 1.0972 1.099 1.095 1.0965 1.0968 1.0967 1.0967 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 2 2 5 1 1 6 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 13 2 2 2 4 4 15 1 1 1 17 17 18 2 2 2 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 6 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 108.0158 110.2894 107.5157 108.0243 110.2941 107.5131 109.8979 109.7608 110.0593 109.8025 110.1416 107.1372 109.8919 109.7603 110.0554 109.8072 110.1479 107.1368 111.35 109.6478 111.0839 107.7011 109.6913 107.2214 111.3499 109.6587 111.0928 107.6955 109.6872 107.2106 111.363 112.5053 110.4687 108.9191 105.2145 108.0596 112.5013 110.4731 111.3591 108.0675 108.9124 105.2177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 5 5 7 7 2 2 2 7 7 7 2 2 2 5 5 5 1 1 1 8 8 8 1 1 1 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 6 8 3 13 14 3 13 14 17 18 19 17 18 19 4 15 16 4 15 16 20 21 22 20 21 22 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 16 65.1954 -177.5642 -177.5687 -60.3283 -62.7931 178.1161 59.7846 178.1938 59.103 -59.2285 71.8264 -50.7835 -171.6358 -170.6284 66.7617 -54.0906 -62.8122 178.0971 59.7665 178.166 59.0752 -59.2553 -50.7755 -171.6381 71.8198 66.781 -54.0817 -170.6237 -50.9478 69.9086 -172.4169 69.9069 -169.2367 -51.5622 -172.4155 -51.5591 66.1154 56.022 176.2679 -67.3534 -64.8076 55.4382 171.8169 177.4404 -62.3138 54.065 56.0316 176.2872 -67.3522 -64.7966 55.459 171.8196 177.4453 -62.2991 54.0615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2893 LenP2D= 10635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.49D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00621 0.00743 0.00770 0.00813 0.01229 0.02222 0.02407 0.03461 0.03853 0.04626 0.04728 0.05119 0.05338 0.05897 0.06165 0.07025 0.07065 0.07226 0.07626 0.07637 0.07815 0.07854 0.09089 0.09256 0.09257 0.10555 0.12013 0.14281 0.15209 0.15433 0.16000 0.16000 0.16000 0.16037 0.16218 0.16304 0.19779 0.20357 0.26896 0.28782 0.29780 0.30188 0.33607 0.33800 0.33928 0.33987 0.33989 0.33990 0.34005 0.34039 0.34050 0.34062 0.34181 0.34186 0.34250 0.34290 0.35037 0.35488 0.35537 0.38560 RFO step: Lambda=-1.59877651D-05. 1 2 3 0.00204222 0.00000251 0.00000000 0.00000242 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.88182 2.82815 2.80780 2.82814 2.80779 2.91333 2.90589 2.09352 2.09216 2.90590 2.09352 2.09216 2.09021 2.11576 2.09021 2.11575 2.08256 2.11138 2.08667 2.11137 2.08668 2.08257 1.86855 1.90553 1.89562 1.86855 1.90552 1.89563 1.90848 1.91737 1.93943 1.90367 1.91123 1.88323 1.90848 1.91738 1.93943 1.90366 1.91122 1.88323 1.94209 1.86038 1.93038 1.92528 1.91124 1.89344 1.94210 1.86037 1.93039 1.92527 1.91124 1.89344 1.93520 1.96736 1.87787 1.90229 1.87892 1.89976 1.96738 1.87787 1.93519 1.89975 1.90230 1.87891 1.14892 -3.08526 -3.08526 -1.03625 -1.11813 3.06525 1.01029 3.10956 1.00975 -1.04521 1.24173 -0.89637 -2.99101 -3.00961 1.13547 -0.95917 -1.11812 3.06527 1.01031 3.10958 1.00978 -1.04518 -0.89640 -2.99104 1.24172 1.13544 -0.95920 -3.00963 -0.91297 1.17569 -3.02477 1.17569 -3.01884 -0.93611 -3.02478 -0.93612 1.14660 1.00773 3.06879 -1.13175 -1.08934 0.97171 3.05436 3.13659 -1.08554 0.99710 1.00772 3.06877 -1.13178 -1.08936 0.97168 3.05433 3.13658 -1.08556 0.99708 0.00101 0.00047 0.00055 0.00047 0.00055 0.00003 0.00004 -0.00042 -0.00032 0.00003 -0.00042 -0.00032 -0.00024 -0.00105 -0.00024 -0.00105 -0.00022 -0.00086 -0.00033 -0.00085 -0.00033 -0.00022 -0.00013 0.00020 -0.00008 -0.00013 0.00020 -0.00008 0.00021 -0.00002 -0.00012 -0.00013 0.00010 -0.00004 0.00021 -0.00002 -0.00012 -0.00013 0.00011 -0.00004 0.00000 0.00028 -0.00019 -0.00019 0.00017 -0.00008 0.00000 0.00028 -0.00019 -0.00019 0.00017 -0.00008 0.00027 -0.00011 0.00028 -0.00001 -0.00037 -0.00008 -0.00011 0.00028 0.00027 -0.00008 -0.00001 -0.00037 0.00001 -0.00005 -0.00005 -0.00011 0.00005 0.00011 0.00013 -0.00007 -0.00002 0.00001 0.00015 0.00004 0.00002 0.00006 -0.00005 -0.00008 0.00005 0.00011 0.00013 -0.00007 -0.00002 0.00001 0.00004 0.00002 0.00015 -0.00005 -0.00008 0.00006 0.00015 0.00011 -0.00003 0.00011 0.00007 -0.00008 -0.00003 -0.00008 -0.00022 -0.00012 0.00010 0.00000 -0.00015 0.00008 -0.00002 -0.00008 0.00015 0.00004 -0.00012 0.00010 0.00000 -0.00015 0.00008 -0.00002 -0.00008 0.00015 0.00004 -0.00058 -0.00016 -0.00013 -0.00016 -0.00013 0.00005 0.00006 -0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00002 -0.00006 -0.00002 -0.00006 0.00005 -0.00006 -0.00002 -0.00005 -0.00002 0.00005 0.00028 0.00009 0.00017 0.00028 0.00009 0.00018 0.00012 0.00003 -0.00002 -0.00002 0.00004 -0.00015 0.00012 0.00003 -0.00002 -0.00002 0.00004 -0.00015 0.00013 0.00013 0.00000 -0.00012 0.00000 -0.00015 0.00013 0.00013 0.00000 -0.00012 0.00000 -0.00015 0.00019 0.00001 0.00007 -0.00002 -0.00024 -0.00004 0.00001 0.00007 0.00019 -0.00003 -0.00002 -0.00024 -0.00030 0.00012 0.00011 0.00053 0.00041 0.00039 0.00050 0.00005 0.00003 0.00014 0.00005 -0.00007 -0.00009 0.00053 0.00041 0.00040 0.00040 0.00039 0.00049 0.00005 0.00003 0.00014 -0.00007 -0.00009 0.00005 0.00041 0.00040 0.00054 0.00051 0.00057 0.00039 0.00057 0.00064 0.00046 0.00039 0.00046 0.00027 -0.00053 -0.00036 -0.00062 -0.00062 -0.00045 -0.00071 -0.00045 -0.00028 -0.00054 -0.00053 -0.00035 -0.00062 -0.00062 -0.00045 -0.00071 -0.00045 -0.00028 -0.00054 0.00504 0.00221 0.00206 0.00222 0.00207 -0.00025 -0.00013 -0.00112 -0.00085 -0.00014 -0.00113 -0.00086 -0.00060 -0.00277 -0.00060 -0.00278 -0.00068 -0.00222 -0.00087 -0.00222 -0.00088 -0.00068 -0.00092 -0.00080 -0.00074 -0.00092 -0.00079 -0.00075 0.00084 -0.00064 0.00003 -0.00119 0.00193 -0.00102 0.00084 -0.00064 0.00002 -0.00118 0.00193 -0.00102 0.00027 0.00226 -0.00179 -0.00084 0.00081 -0.00073 0.00026 0.00227 -0.00180 -0.00084 0.00081 -0.00072 0.00076 -0.00039 0.00114 0.00043 -0.00179 -0.00024 -0.00040 0.00114 0.00077 -0.00023 0.00042 -0.00180 -0.00013 -0.00194 -0.00193 -0.00374 0.00004 -0.00049 0.00002 0.00187 0.00133 0.00184 0.00194 0.00110 0.00088 -0.00001 -0.00084 -0.00107 0.00005 -0.00049 0.00001 0.00187 0.00133 0.00184 0.00111 0.00088 0.00194 -0.00083 -0.00106 0.00000 0.00069 -0.00063 -0.00230 -0.00064 -0.00196 -0.00363 -0.00230 -0.00362 -0.00529 -0.00029 0.00215 0.00124 0.00070 0.00314 0.00223 0.00151 0.00395 0.00303 -0.00029 0.00215 0.00125 0.00070 0.00314 0.00224 0.00150 0.00395 0.00304 0.00446 0.00206 0.00193 0.00207 0.00194 -0.00020 -0.00007 -0.00114 -0.00086 -0.00008 -0.00115 -0.00086 -0.00062 -0.00283 -0.00062 -0.00283 -0.00063 -0.00228 -0.00090 -0.00227 -0.00090 -0.00064 -0.00064 -0.00071 -0.00056 -0.00063 -0.00070 -0.00057 0.00097 -0.00061 0.00000 -0.00121 0.00197 -0.00117 0.00097 -0.00062 0.00000 -0.00120 0.00197 -0.00117 0.00040 0.00239 -0.00179 -0.00097 0.00081 -0.00088 0.00040 0.00240 -0.00180 -0.00096 0.00081 -0.00087 0.00095 -0.00038 0.00121 0.00040 -0.00203 -0.00027 -0.00039 0.00121 0.00096 -0.00027 0.00040 -0.00203 -0.00043 -0.00182 -0.00181 -0.00321 0.00045 -0.00011 0.00051 0.00192 0.00137 0.00198 0.00199 0.00103 0.00079 0.00053 -0.00043 -0.00067 0.00045 -0.00011 0.00050 0.00192 0.00136 0.00197 0.00104 0.00080 0.00199 -0.00042 -0.00066 0.00054 0.00119 -0.00006 -0.00191 -0.00006 -0.00132 -0.00317 -0.00191 -0.00316 -0.00501 -0.00082 0.00179 0.00062 0.00008 0.00269 0.00152 0.00106 0.00367 0.00249 -0.00082 0.00180 0.00063 0.00008 0.00269 0.00153 0.00105 0.00367 0.00251 2.88628 2.83020 2.80974 2.83021 2.80973 2.91313 2.90582 2.09237 2.09130 2.90582 2.09237 2.09130 2.08959 2.11292 2.08959 2.11292 2.08193 2.10910 2.08578 2.10910 2.08578 2.08193 1.86792 1.90482 1.89506 1.86792 1.90482 1.89506 1.90945 1.91676 1.93943 1.90246 1.91320 1.88206 1.90945 1.91676 1.93943 1.90246 1.91319 1.88206 1.94249 1.86277 1.92859 1.92432 1.91204 1.89256 1.94250 1.86277 1.92859 1.92431 1.91204 1.89257 1.93616 1.96698 1.87908 1.90269 1.87689 1.89949 1.96699 1.87908 1.93616 1.89948 1.90270 1.87688 1.14849 -3.08707 -3.08707 -1.03946 -1.11768 3.06514 1.01080 3.11149 1.01112 -1.04322 1.24372 -0.89534 -2.99023 -3.00909 1.13504 -0.95984 -1.11767 3.06516 1.01082 3.11150 1.01114 -1.04321 -0.89536 -2.99024 1.24371 1.13502 -0.95986 -3.00909 -0.91177 1.17563 -3.02668 1.17563 -3.02015 -0.93928 -3.02669 -0.93929 1.14159 1.00691 3.07058 -1.13113 -1.08927 0.97440 3.05588 3.13764 -1.08187 0.99960 1.00690 3.07056 -1.13114 -1.08928 0.97438 3.05586 3.13763 -1.08189 0.99958 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001049 0.000266 0.007021 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653101e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 2 5 7 6 8 4 5 9 10 6 11 12 13 14 15 16 17 18 19 20 21 22 1.525 1.4966 1.4858 1.4966 1.4858 1.5417 1.5377 1.1078 1.1071 1.5377 1.1078 1.1071 1.1061 1.1196 1.1061 1.1196 1.102 1.1173 1.1042 1.1173 1.1042 1.102 -DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-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 = -0.001|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0003|-DE/DX = -0.0002 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 A40 A41 A42 2 2 5 1 1 6 4 4 4 5 5 9 3 3 3 6 6 11 1 1 1 3 3 13 2 2 2 4 4 15 1 1 1 17 17 18 2 2 2 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 7 7 6 8 8 5 9 10 9 10 10 6 11 12 11 12 12 3 13 14 13 14 14 4 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 107.0603 109.1786 108.6112 107.0601 109.1783 108.6116 109.3478 109.8572 111.121 109.0723 109.5056 107.901 109.3478 109.8577 111.1214 109.0719 109.5048 107.9013 111.2736 106.592 110.6024 110.3104 109.5057 108.4862 111.274 106.5914 110.6029 110.31 109.5058 108.4862 110.8789 112.7216 107.5938 108.993 107.654 108.8481 112.7223 107.5938 110.8784 108.8476 108.9936 107.6536 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 5 5 7 7 2 2 2 7 7 7 2 2 2 5 5 5 1 1 1 8 8 8 1 1 1 6 6 6 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 4 4 4 4 4 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 6 8 3 13 14 3 13 14 17 18 19 17 18 19 4 15 16 4 15 16 20 21 22 20 21 22 6 11 12 6 11 12 6 11 12 1 13 14 1 13 14 1 13 14 2 15 16 2 15 16 2 15 65.8282 -176.7721 -176.7724 -59.3728 -64.0641 175.6256 57.8851 178.1649 57.8546 -59.8859 71.1459 -51.3583 -171.3724 -172.438 65.0577 -54.9564 -64.0633 175.627 57.8865 178.1658 57.8561 -59.8843 -51.3599 -171.374 71.1451 65.056 -54.9581 -172.439 -52.309 67.3621 -173.3064 67.3623 -172.9666 -53.6351 -173.3071 -53.6359 65.6955 57.7387 175.8286 -64.8446 -62.4148 55.6751 175.0019 179.7131 -62.1969 57.1299 57.7381 175.8273 -64.8461 -62.4158 55.6734 175.0 179.7126 -62.1982 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486167 0.000000 2.482629 2.899484 0.000000 2.899666 2.482429 1.520144 0.000000 1.480204 2.400087 1.525776 2.493516 0.000000 2.400087 1.480043 2.493358 1.525696 2.840632 0.000000 1.471652 2.427194 3.757554 4.259604 2.380752 3.713800 0.000000 2.427345 1.471752 4.259644 3.757429 3.713995 2.380664 2.865154 0.000000 2.773218 3.372931 1.097246 2.154682 2.160156 2.813518 4.091612 4.525780 0.000000 3.428495 3.862390 1.095550 2.157198 2.163193 3.446245 4.540931 5.278568 1.764255 0.000000 3.373079 2.773020 2.154668 1.097237 2.813682 2.160139 4.525634 4.091376 3.056921 2.437767 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-0.03883 0.47599 -0.32370 -0.33573 0.34358 0.50590 0.75055 -0.37194 0.09589 0.53889 1.00480 -0.61527 0.57507 -0.89778 -0.36889 -0.32804 0.37418 -1.06208 -0.49977 -0.39586 0.60416 -0.18536 1.00925 0.70973 0.17211 -0.37022 -0.01156 -0.48827 -0.88985 0.34513 -0.90735 -1.03070 -0.20995 0.42390 0.49994 0.04640 -0.34816 0.40904 -0.15858 1.75317 1.38040 0.68921 -0.36846 0.22423 0.32939 -0.10724 -1.08297 1.25228 -0.22698 -0.46715 -0.29881 0.24765 -0.07821 -0.07626 0.08185 0.04494 0.04170 -0.00976 0.05407 0.00187 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15962 0.83057 0.85399 0.78956 0.91852 0.82799 1.19312 0.05075 0.04432 0.38987 1.15962 0.83057 0.85397 0.78953 0.91854 0.82801 1.19313 0.05077 0.04431 0.38987 1.17424 0.81421 0.72558 0.60496 0.88834 0.87608 0.91969 0.13035 0.08893 0.18603 1.17424 0.81421 0.72559 0.60493 0.88838 0.87608 0.91969 0.13031 0.08894 0.18604 1.17430 0.81415 0.73526 0.60815 0.82665 0.89425 0.92677 0.02350 0.15282 0.22034 1.17430 0.81415 0.73525 0.60812 0.82671 0.89429 0.92675 0.02346 0.15280 0.22037 1.17424 0.81427 0.73652 0.68173 0.85745 0.90519 0.94002 0.13691 0.18831 0.22266 1.17424 0.81427 0.73652 0.68173 0.85745 0.90521 0.93999 0.13692 0.18829 0.22268 0.51663 0.27581 0.51904 0.27139 0.51663 0.27581 0.51905 0.27137 0.51951 0.26423 0.51688 0.28937 0.51952 0.26420 0.51685 0.28944 0.51928 0.24384 0.51475 0.27462 0.51466 0.25977 0.51469 0.27472 0.51470 0.25971 0.51933 0.24375 0.0036 0.0000 0.0005 0.0037 -47.3700 -46.8175 -54.2940 -0.0002 0.0007 1.1385 2.1238 2.6764 -4.8002 -0.0002 0.0007 1.1385 1.6528 0.0008 0.0000 1.2028 -0.0005 0.0005 -4.1141 0.0011 0.0007 0.1231 -715.7796 -499.3917 -111.5594 -0.0012 -0.0038 -0.0019 -15.6486 -0.0025 -1.1178 -203.7408 -141.3689 -109.3824 -1.3036 0.0019 -0.0016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524996 0.000000 2.504868 2.934444 0.000000 2.934440 2.504876 1.541668 0.000000 1.496591 2.429927 1.537731 2.512404 0.000000 2.429921 1.496587 2.512408 1.537737 2.862274 0.000000 1.485826 2.453983 3.803155 4.305082 2.422150 3.746847 0.000000 2.453974 1.485820 4.305078 3.803161 3.746844 2.422148 2.861515 0.000000 2.766907 3.388870 1.107841 2.182736 2.169156 2.814149 4.111261 4.545522 0.000000 3.456759 3.912263 1.107122 2.198300 2.174220 3.485807 4.592670 5.339089 1.790817 0.000000 3.388875 2.766921 2.182742 1.107841 2.814151 2.169158 4.545536 4.111272 3.096812 2.498868 0.000000 3.912254 3.456759 2.198306 1.107124 3.485806 2.174216 5.339089 4.592665 2.498864 2.593970 1.790822 0.000000 2.099670 3.381986 2.183763 3.481142 1.106091 3.862014 2.597457 4.540199 2.482445 2.530896 3.832170 4.342717 0.000000 2.161605 2.658067 2.183546 2.791456 1.119610 3.266745 2.681863 4.020656 3.095274 2.492267 2.633377 3.827591 1.806182 0.000000 3.381978 2.099660 3.481144 2.183764 3.862006 1.106093 4.540200 2.597462 3.832172 4.342713 2.482430 2.530894 4.906548 4.074659 0.000000 2.658079 2.161607 2.791474 2.183550 3.266766 1.119608 4.020675 2.681858 2.633391 3.827600 3.095273 2.492251 4.074697 3.956574 1.806182 0.000000 2.142272 2.799761 4.632084 4.974975 3.393979 4.111927 1.102043 2.604590 4.794103 5.522834 5.293377 5.952183 3.576823 3.728601 4.785940 4.227639 0.000000 2.176803 2.670459 4.186036 4.528581 2.752641 4.078862 1.117296 3.146681 4.736100 4.847245 4.494720 5.623057 3.056705 2.533052 4.721962 4.608061 1.806742 0.000000 2.102099 3.400799 4.017306 4.857859 2.585026 4.526701 1.104219 3.900980 4.212040 4.659588 5.151409 5.854475 2.268590 2.944066 5.431572 4.687236 1.780980 1.806874 0.000000 2.670470 2.176800 4.528582 4.186035 4.078874 2.752633 3.146705 1.117287 4.494712 5.623059 4.736103 4.847227 4.721988 4.608058 3.056702 2.533044 2.682381 3.746245 4.023734 0.000000 3.400799 2.102099 4.857873 4.017330 4.526707 2.585043 3.900981 1.104225 5.151417 5.854491 4.212061 4.659605 5.431581 4.687217 2.268613 2.944077 3.666045 4.023701 4.964330 1.806866 0.000000 2.799739 2.142263 4.974960 4.632087 4.111909 3.393977 2.604568 1.102048 5.293352 5.952175 4.794116 5.522831 4.785918 4.227611 3.576830 3.728598 2.137672 2.682336 3.666024 1.806744 1.780984 0.000000 2.8254747 1.9865107 1.2604830 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14406 LenC2= 2893 LenP2D= 10615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.52D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -345.819106339226 -345.880108498326 -0.061002159099 -345.998389598545 -0.118281100219 -345.998454241190 -0.000064642646 -345.999381029165 -0.000926787974 -345.999442398813 -0.000061369648 -345.999446700657 -0.000004301844 -345.999257582298 0.000189118359 -345.999257900779 -0.000000318481 -345.999257903494 -0.000000002715 -345.999257905731 -0.000000002237 -345.999257906062 -0.000000000331 -345.999257906062 0.000000000000 -345.999257906068 -0.000000000006 -345.999257906 14 3.446002280628e+02 -1.648557516242e+03 5.358698682819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18355313. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42806047e-03 -1.09167997e-05 2.10560663e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000215001 0.014720456 -0.012711270 0.000313901 -0.014760757 0.012720394 -0.002578182 0.001564191 0.000068493 -0.002595735 -0.001507840 -0.000059561 -0.009990445 0.001362522 -0.005809442 -0.010043310 -0.001412168 0.005721916 0.008679671 -0.000821452 -0.005903794 0.008611960 0.000906624 0.005781970 0.001149693 0.000692787 -0.006569002 -0.004946582 0.005325498 0.002694098 0.001154752 -0.000696181 0.006574605 -0.004962245 -0.005340898 -0.002704510 0.006165872 0.004260901 -0.003688485 0.000772534 -0.000773427 0.012326394 0.006183144 -0.004273652 0.003704205 0.000779529 0.000787994 -0.012280681 0.004387928 -0.004170857 -0.001142999 0.001767780 -0.000491908 0.012291120 -0.005629709 0.003407397 -0.002535785 0.001750856 0.000479466 -0.012204024 -0.005641788 -0.003456250 0.002544759 0.004455377 0.004197554 0.001181599 0.014760757 0.006037408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -346.003813663615 -346.004049208430 -0.000235544815 -346.004048888403 0.000000320027 -346.004052288967 -0.000003400564 -346.003830008737 0.000222280230 -346.003830243358 -0.000000234621 -346.003830234931 0.000000008426 -346.003830303161 -0.000000068229 -346.003830303800 -0.000000000639 -346.003830303877 -0.000000000077 -346.003830303879 -0.000000000001 -346.003830303883 -0.000000000004 -346.003830304 12 3.441847787853e+02 -1.640006204608e+03 5.318826330589e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18354815. IVT= 54882 IEndB= 54882 NGot= 939524096 MDV= 922143774 LenX= 922143774 LenY= 922131669 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 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 -14.004849 -14.004840 -9.908243 -9.908235 -9.903244 -9.903234 -9.885446 -9.885360 -0.874773 -0.756886 -0.713222 -0.630822 -0.614504 -0.558585 -0.538873 -0.480186 -0.434069 -0.419435 -0.402058 -0.386715 -0.381362 -0.358104 -0.346636 -0.336963 -0.335141 -0.319639 -0.318774 -0.279755 -0.271545 -0.270526 -0.215345 -0.133436 0.074646 0.082804 0.089331 0.110287 0.118984 0.119592 0.127823 0.130253 0.137744 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|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 1.15973 0.83046 0.86033 0.80650 0.90818 0.81845 1.17481 0.05218 0.06944 0.39274 1.15973 0.83046 0.86034 0.80650 0.90818 0.81845 1.17481 0.05218 0.06944 0.39274 1.17429 0.81423 0.72475 0.62058 0.88148 0.86673 0.91343 0.12794 0.08939 0.18209 1.17429 0.81423 0.72475 0.62058 0.88147 0.86673 0.91343 0.12793 0.08939 0.18209 1.17436 0.81416 0.73485 0.62177 0.81989 0.88571 0.91574 0.02639 0.14868 0.21890 1.17436 0.81416 0.73485 0.62177 0.81989 0.88571 0.91574 0.02639 0.14868 0.21890 1.17429 0.81428 0.73602 0.68950 0.84913 0.89916 0.93045 0.13135 0.18684 0.22407 1.17429 0.81428 0.73602 0.68950 0.84913 0.89916 0.93046 0.13134 0.18685 0.22407 0.51186 0.28524 0.51396 0.27957 0.51186 0.28524 0.51396 0.27957 0.51613 0.27510 0.50846 0.30441 0.51613 0.27510 0.50846 0.30441 0.51621 0.25016 0.50669 0.28812 0.51207 0.26875 0.50669 0.28811 0.51207 0.26876 0.51620 0.25017 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 N N C C C C C C H H H H H H H H H H H H H H -0.072826 -0.072823 -0.394902 -0.394904 -0.360449 -0.360450 -0.635097 -0.635098 0.202904 0.206472 0.202903 0.206472 0.208772 0.187125 0.208771 0.187126 0.233631 0.205197 0.219173 0.205200 0.219172 0.233630 0.00000 5.94065425e-03 1.44973224e-06 -3.52596109e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0151 0.0000 0.0000 0.0151 -47.5692 -47.1450 -54.4030 0.0000 0.0001 1.0808 2.1366 2.5607 -4.6973 0.0000 0.0001 1.0808 2.5268 0.0028 -0.0029 0.8809 0.0009 -0.0007 -3.8265 0.0009 -0.0008 0.1066 -732.3937 -506.5931 -114.2568 -0.0010 -0.0042 -0.0011 -15.9654 -0.0048 -0.4080 -209.8288 -144.8869 -111.2195 -0.8175 -0.0013 -0.0003 0 -346.0038303 1.88E-9 3.768E-4 1.5884915,1.9038293,-3.4923209,-0.0000097,0.0000597,0.803581 C01 [X(C6H14N2)] 0.0059407 0.0000014 -0.0000004 @ -0.000000849 0.000192766 -0.000437268 -0.000002948 -0.000188286 0.000436658 -0.000179510 0.000267295 0.000188589 -0.000176420 -0.000270087 -0.000189470 -0.000159608 0.000458443 0.000628632 -0.000161737 -0.000460798 -0.000625999 0.000319337 0.000298508 0.000869794 0.000322904 -0.000303268 -0.000861958 -0.000010797 0.000070913 0.000420818 0.000098694 -0.000253411 -0.000305759 -0.000011274 -0.000070340 -0.000421293 0.000098837 0.000254701 0.000306478 -0.000304758 -0.000140064 0.000255547 0.000161150 0.000014535 -0.001052557 -0.000305265 0.000140311 -0.000256534 0.000161472 -0.000013981 0.001051865 -0.000085511 0.000392606 -0.000011312 -0.000151490 0.000003251 -0.000843352 0.000312951 -0.000291028 0.000075955 -0.000150963 -0.000001987 0.000838622 0.000312975 0.000293975 -0.000076656 -0.000087188 -0.000394055 0.000009200 100.0776 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000141272 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.0776 0 1 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14969.inp" -scrdir="/scratch/" chk=000141272-Freq.chk nprocshared=8 mem=21GB #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 000141272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 1 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 (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| 0.001052 0.000378 0.009414 0.004012 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.085297e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 417.9349494436 108 248 108 32 32 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.0776 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.524996 0.000000 2.504868 2.934444 0.000000 2.934440 2.504876 1.541668 0.000000 1.496591 2.429926 1.537731 2.512404 0.000000 2.429921 1.496587 2.512408 1.537737 2.862274 0.000000 1.485825 2.453983 3.803155 4.305082 2.422150 3.746847 0.000000 2.453975 1.485820 4.305078 3.803161 3.746844 2.422149 2.861516 0.000000 2.766908 3.388871 1.107841 2.182736 2.169157 2.814149 4.111261 4.545523 0.000000 3.456760 3.912264 1.107123 2.198300 2.174221 3.485807 4.592670 5.339090 1.790817 0.000000 3.388875 2.766920 2.182742 1.107841 2.814151 2.169157 4.545536 4.111272 3.096812 2.498869 0.000000 3.912254 3.456759 2.198306 1.107123 3.485806 2.174216 5.339088 4.592666 2.498863 2.593970 1.790821 0.000000 2.099670 3.381986 2.183763 3.481143 1.106092 3.862015 2.597457 4.540200 2.482445 2.530896 3.832170 4.342717 0.000000 2.161605 2.658067 2.183546 2.791457 1.119610 3.266746 2.681863 4.020657 3.095274 2.492267 2.633377 3.827591 1.806182 0.000000 3.381978 2.099660 3.481143 2.183764 3.862006 1.106092 4.540199 2.597462 3.832172 4.342713 2.482429 2.530894 4.906547 4.074659 0.000000 2.658080 2.161607 2.791473 2.183550 3.266766 1.119609 4.020674 2.681858 2.633390 3.827601 3.095273 2.492251 4.074697 3.956574 1.806182 0.000000 2.142272 2.799761 4.632084 4.974975 3.393979 4.111927 1.102043 2.604590 4.794104 5.522835 5.293376 5.952183 3.576824 3.728602 4.785940 4.227640 0.000000 2.176803 2.670459 4.186035 4.528581 2.752641 4.078862 1.117296 3.146682 4.736100 4.847245 4.494720 5.623057 3.056705 2.533052 4.721962 4.608061 1.806741 0.000000 2.102099 3.400799 4.017306 4.857859 2.585026 4.526701 1.104220 3.900981 4.212040 4.659588 5.151409 5.854475 2.268590 2.944066 5.431572 4.687236 1.780981 1.806874 0.000000 2.670470 2.176800 4.528582 4.186035 4.078874 2.752633 3.146704 1.117287 4.494712 5.623060 4.736102 4.847227 4.721988 4.608058 3.056702 2.533044 2.682381 3.746245 4.023735 0.000000 3.400800 2.102098 4.857873 4.017329 4.526707 2.585043 3.900981 1.104224 5.151417 5.854491 4.212060 4.659605 5.431581 4.687217 2.268612 2.944077 3.666046 4.023701 4.964331 1.806866 0.000000 2.799739 2.142263 4.974960 4.632087 4.111909 3.393977 2.604568 1.102048 5.293352 5.952175 4.794115 5.522831 4.785919 4.227611 3.576830 3.728598 2.137672 2.682336 3.666025 1.806744 1.780984 0.000000 C6H14N2 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 0 100.0776 AuxInfo=1/0/N:7,8,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)/rA:22NNCCCCCCHHHHHHHHHHHHHH/rB:s1;;s3;s1s3;s2s4;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.8254742 1.9865107 1.2604829 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= 2926 NPrTT= 14406 LenC2= 2893 LenP2D= 10615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.52D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -345.836045970463 -345.892041068607 -0.055995098144 -346.003173942766 -0.111132874159 -346.003241535371 -0.000067592606 -346.004034666543 -0.000793131172 -346.004045842084 -0.000011175541 -346.004048717262 -0.000002875178 -346.003823880148 0.000224837114 -346.003824200684 -0.000000320536 -346.003824200667 0.000000000017 -346.003824206950 -0.000000006283 -346.003824207230 -0.000000000280 -346.003824207253 -0.000000000023 -346.003824207255 -0.000000000002 -346.003824207 14 3.441848021509e+02 -1.640006206345e+03 5.318826305437e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18355215. IVT= 55282 IEndB= 55282 NGot= 2818572288 MDV= 2801191566 LenX= 2801191566 LenY= 2801179461 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18357488. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 7.65D+01 2.59D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 3.83D+00 4.28D-01. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 6.10D-03 1.36D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 9.37D-07 1.51D-04. 27 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 2.34D-11 6.06D-07. 3 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 1.18D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.055 0.000 84.580 0.000 1.200 63.664 124.401 0.000 131.016 0.000 0.682 110.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.100S 2017-07-14T21:50:30.000+02:00 -14.00485 -14.00484 -9.90824 -9.90824 -9.90324 -9.90323 -9.88545 -9.88536 -0.87477 -0.75689 -0.71322 -0.63082 -0.61450 -0.55858 -0.53887 -0.48019 -0.43407 -0.41943 -0.40206 -0.38672 -0.38136 -0.35810 -0.34664 -0.33696 -0.33514 -0.31964 -0.31877 -0.27976 -0.27155 -0.27053 -0.21534 -0.13343 0.07465 0.08281 0.08933 0.11029 0.11898 0.11959 0.12782 0.13025 0.13774 0.15630 0.17304 0.17584 0.17844 0.18637 0.18912 0.20393 0.20428 0.21991 0.22755 0.23635 0.23861 0.24458 0.26458 0.27299 0.29606 0.31120 0.33023 0.34524 0.34857 0.36488 0.36562 0.38225 0.38322 0.42901 0.43259 0.45471 0.46092 0.50329 0.52759 0.53565 0.60189 0.65163 0.69549 0.75096 0.80291 0.82557 0.87779 0.89837 0.93653 0.96690 0.97065 0.99888 1.02504 1.05046 1.06721 1.09357 1.10217 1.12016 1.15730 1.15907 1.18760 1.19394 1.20714 1.30021 1.32398 1.42089 1.54446 1.56271 22.50272 22.57422 22.58158 22.61975 22.64956 22.68492 31.53288 31.53502 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 N N C C C C C C H H H H H H H H H H H H H H -0.072827 -0.072824 -0.394914 -0.394916 -0.360446 -0.360448 -0.635084 -0.635085 0.202908 0.206475 0.202908 0.206475 0.208772 0.187123 0.208772 0.187124 0.233629 0.205194 0.219170 0.205197 0.219168 0.233628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N N C C C C C C -0.072827 -0.072824 0.014469 0.014467 0.035449 0.035448 0.022909 0.022909 0.00000 5.93762609e-03 2.30921332e-07 -8.47037929e-07 8.70550818e+01 1.01732313e-06 8.45796379e+01 5.20399810e-05 1.19962128e+00 6.36637227e+01 -28.5004 -0.0002 -0.0002 0.0006 15.6915 17.0280 108.6646 190.8438 240.1359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 108.6632 190.8293 240.1052 264.5901 318.9478 323.0440 386.5928 407.0200 430.7790 453.2550 489.5995 555.1905 653.8576 812.1748 826.5765 872.7104 914.6430 959.1216 971.3457 1041.4829 1069.8424 1086.7826 1086.8056 1104.2153 1115.1895 1142.3372 1152.4636 1182.5362 1232.8847 1241.3558 1270.9060 1287.1548 1337.5679 1348.8915 1361.0749 1369.3365 1413.2279 1423.2081 1446.7161 1447.9510 1452.9929 1458.2567 1460.6967 1465.3332 1486.3392 1495.9072 2866.7893 2868.4019 2886.3998 2890.6291 2978.0329 2984.5538 3030.7127 3033.0723 3037.8871 3043.4787 3045.6669 3053.9832 3088.4875 3096.6815 2.5556 2.1867 1.0599 1.3816 1.7192 2.1772 3.2089 1.6671 2.7861 2.7577 3.0028 1.6779 4.2352 2.5978 1.5426 2.5914 1.5488 2.0850 2.1134 1.9233 4.3291 1.5029 1.6588 1.3406 1.7266 2.0435 2.1795 1.4038 1.6301 2.3560 1.2124 1.2164 1.3700 1.4716 1.4335 1.3309 1.1727 1.1551 1.0894 1.0972 1.0834 1.0520 1.0950 1.0619 1.0498 1.0469 1.0691 1.0679 1.0518 1.0552 1.0584 1.0625 1.0893 1.0900 1.1006 1.0779 1.0772 1.1038 1.1012 1.0994 0.0178 0.0469 0.0360 0.0570 0.1030 0.1339 0.2826 0.1627 0.3046 0.3338 0.4241 0.3047 1.0668 1.0096 0.6210 1.1629 0.7634 1.1300 1.1748 1.2291 2.9194 1.0459 1.1543 0.9631 1.2651 1.5711 1.7055 1.1566 1.4599 2.1390 1.1538 1.1873 1.4441 1.5776 1.5647 1.4703 1.3800 1.3786 1.3434 1.3554 1.3476 1.3180 1.3765 1.3434 1.3664 1.3802 5.1767 5.1766 5.1631 5.1947 5.5306 5.5762 5.8949 5.9081 5.9846 5.8824 5.8875 6.0656 6.1886 6.2113 2.1000 1.3931 2.2301 0.2899 1.6272 12.7734 1.3743 0.5492 1.9426 0.0633 0.1460 0.9777 0.0886 10.4332 0.2152 0.2084 8.7910 3.8148 20.4190 13.6974 24.3040 0.2349 6.2636 8.6298 3.7081 0.2411 16.0419 0.4610 0.0570 1.1564 3.1807 3.5171 1.5414 2.8465 1.8625 4.0424 5.4313 0.1670 13.4662 13.1263 2.9812 26.1488 1.3951 10.2798 21.0770 8.0307 116.9800 27.0989 179.6864 54.9104 28.3504 45.2144 66.4229 0.7042 35.6876 61.9246 14.5850 85.7025 36.7166 31.6626 7 7 6 6 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