Gaussian 09 GINC-KIMIK2032 CBGUSER 000146552 EM64L-G09RevD.01 20-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 152.11239999999998 0 1 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15982.inp" -scrdir="/scratch/" chk=000146552.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 000146552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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 R23 1 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 9 9 11 12 12 12 5 10 13 8 10 8 11 10 21 22 6 8 7 9 11 12 14 15 16 17 18 19 20 1.3684 1.3691 1.0112 1.3722 1.3154 1.3564 1.3539 1.3514 1.0154 1.0149 1.3905 1.3902 1.3924 1.4899 1.3909 1.4916 1.0949 1.0945 1.0949 1.0876 1.0949 1.0948 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 8 10 10 21 1 1 6 5 5 7 6 6 11 2 2 3 6 6 6 14 14 15 1 1 2 3 3 7 7 7 7 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 10 11 21 22 22 6 8 8 7 9 9 11 12 12 3 5 5 14 15 16 15 16 16 2 4 4 7 17 17 18 19 20 19 20 20 107.5661 126.5348 125.8991 104.7051 114.1323 122.6931 121.5082 115.7987 133.5986 104.4238 121.9776 115.5381 122.7785 121.6834 119.2153 121.2625 119.5222 125.6694 111.1815 123.1491 110.544 111.9759 110.5449 107.263 109.1174 107.2625 112.1236 118.2086 129.6677 125.9876 113.4456 120.5669 110.6057 110.6123 111.7421 109.3757 107.1911 107.1836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 13 5 5 13 13 10 10 8 8 11 11 8 8 21 21 22 22 1 1 8 8 1 1 6 6 5 5 9 9 5 5 5 7 7 7 6 6 12 12 6 6 6 11 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 5 5 5 5 10 10 10 10 8 8 10 10 8 8 11 11 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 6 8 6 8 2 4 2 4 3 5 1 4 2 5 7 17 1 2 1 2 7 9 7 9 2 3 2 3 11 12 11 12 14 15 16 14 15 16 3 17 3 17 18 19 20 18 19 20 -179.9976 0.0185 -0.0339 179.9823 -0.0045 179.9102 -179.9685 -0.0538 -179.9853 0.0241 -0.0119 -179.9142 179.996 -0.0145 0.025 -179.9839 0.0697 179.967 -179.9597 -0.0624 -179.9686 -0.0191 0.013 179.9625 -0.0268 179.9824 179.987 -0.0039 -0.0037 179.9508 -179.9538 0.0007 -119.4642 0.072 119.6081 60.4823 -179.9815 -60.4454 -0.0165 179.993 -179.9717 0.0377 -60.7223 60.6163 179.9445 119.2321 -119.4294 -0.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 132 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= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.25D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.00899 0.01631 0.01677 0.02105 0.02162 0.02172 0.02194 0.02202 0.02238 0.02261 0.02311 0.02335 0.02335 0.02407 0.07095 0.07129 0.07251 0.07254 0.11544 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16050 0.16079 0.16408 0.22568 0.23397 0.24213 0.25000 0.25000 0.25013 0.25041 0.29790 0.33351 0.33885 0.34203 0.34253 0.34256 0.34260 0.34267 0.34390 0.35116 0.39579 0.43224 0.45106 0.45163 0.45287 0.45824 0.46626 0.47081 0.49432 0.52044 0.53171 0.53350 0.56777 0.60954 RFO step: Lambda=-4.46363057D-06. 1 2 0.00084837 0.00000073 0.00000063 0.00000003 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 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 2.66439 2.66578 1.92341 2.66864 2.53841 2.56326 2.58155 2.60297 1.91716 1.91991 2.65545 2.72847 2.70344 2.86565 2.69153 2.86657 2.09132 2.08724 2.09130 2.07352 2.09355 2.09353 2.08580 1.86106 2.20782 2.21431 1.82680 2.00549 2.14737 2.04386 2.09196 2.32543 1.82813 2.12963 2.00554 2.14842 2.12923 2.08103 2.11266 2.08949 2.20535 1.93110 2.14674 1.94064 1.96208 1.94064 1.87685 1.86223 1.87684 1.97771 2.13257 2.17291 2.19795 2.01177 2.07347 1.95367 1.95371 1.93157 1.86436 1.87830 1.87832 3.14156 0.00002 -0.00011 3.14153 -0.00001 3.14158 -3.14152 0.00007 3.14158 0.00002 -0.00001 3.14159 3.14157 -0.00006 0.00003 -3.14159 0.00052 -3.14108 3.14145 -0.00015 -3.14154 -0.00002 -0.00001 3.14151 -0.00003 -3.14158 -3.14157 0.00006 -0.00002 3.14152 -3.14154 0.00000 -2.10459 0.00082 2.10622 1.03693 -3.14085 -1.03545 0.00001 -3.14155 -3.14153 0.00009 -1.04716 1.04555 3.14082 2.09438 -2.09610 -0.00083 -0.00044 -0.00123 0.00002 -0.00035 0.00001 -0.00025 -0.00001 0.00003 -0.00013 0.00009 -0.00007 -0.00038 0.00003 -0.00001 -0.00033 -0.00006 -0.00012 -0.00015 -0.00012 -0.00008 -0.00011 -0.00010 -0.00015 0.00007 -0.00007 0.00001 -0.00034 0.00005 0.00012 -0.00010 -0.00001 -0.00003 -0.00004 0.00007 -0.00004 0.00016 -0.00011 -0.00005 -0.00005 0.00010 -0.00001 0.00003 -0.00002 0.00000 0.00009 0.00000 -0.00007 0.00004 -0.00007 0.00028 0.00005 -0.00032 -0.00001 -0.00020 0.00021 0.00000 0.00000 0.00012 0.00005 -0.00009 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00018 -0.00019 -0.00004 0.00024 0.00009 -0.00020 0.00000 0.00008 -0.00006 0.00002 -0.00015 -0.00002 0.00012 -0.00009 -0.00012 -0.00007 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00013 -0.00005 -0.00008 0.00012 0.00009 0.00017 -0.00071 0.00053 0.00003 0.00000 -0.00002 0.00001 0.00005 -0.00007 -0.00001 0.00002 -0.00002 0.00013 -0.00014 0.00000 -0.00004 0.00001 -0.00004 0.00009 -0.00010 0.00009 -0.00011 0.00036 -0.00025 -0.00008 0.00016 -0.00008 -0.00001 -0.00001 0.00002 -0.00012 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 0.00009 -0.00009 0.00000 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 0.00001 0.00009 -0.00007 0.00001 -0.00083 -0.00253 0.00006 -0.00049 0.00009 -0.00053 0.00001 0.00012 -0.00030 0.00021 -0.00014 -0.00066 0.00019 0.00004 -0.00066 -0.00014 -0.00033 -0.00043 -0.00033 -0.00021 -0.00028 -0.00028 -0.00043 -0.00001 -0.00026 0.00027 -0.00116 0.00024 0.00079 -0.00092 0.00013 -0.00011 -0.00018 0.00029 -0.00014 0.00064 -0.00050 -0.00014 -0.00025 0.00040 -0.00011 0.00035 -0.00024 0.00010 0.00048 0.00010 -0.00057 0.00043 -0.00058 0.00101 0.00045 -0.00146 -0.00001 -0.00125 0.00126 0.00010 0.00010 0.00060 0.00048 -0.00067 -0.00068 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00003 -0.00006 0.00003 0.00006 -0.00001 0.00008 -0.00005 -0.00003 -0.00002 -0.00005 0.00008 0.00004 -0.00005 -0.00002 0.00001 0.00003 0.00006 -0.00002 0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00031 -0.00002 -0.00036 0.00034 0.00000 -0.00033 0.00001 -0.00002 0.00001 -0.00002 -0.00019 0.00057 0.00018 -0.00019 0.00057 0.00018 -0.00064 -0.00272 0.00002 -0.00025 0.00018 -0.00072 0.00001 0.00021 -0.00036 0.00023 -0.00030 -0.00067 0.00030 -0.00005 -0.00078 -0.00021 -0.00033 -0.00048 -0.00033 -0.00022 -0.00028 -0.00027 -0.00046 0.00012 -0.00031 0.00019 -0.00104 0.00033 0.00096 -0.00163 0.00066 -0.00009 -0.00018 0.00027 -0.00013 0.00069 -0.00056 -0.00015 -0.00023 0.00038 0.00003 0.00021 -0.00024 0.00006 0.00050 0.00006 -0.00049 0.00033 -0.00049 0.00090 0.00081 -0.00171 -0.00009 -0.00109 0.00118 0.00010 0.00009 0.00062 0.00036 -0.00062 -0.00063 0.00002 -0.00004 0.00002 -0.00004 0.00000 -0.00003 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00007 -0.00002 0.00007 -0.00004 -0.00002 -0.00002 -0.00006 0.00008 0.00005 -0.00004 -0.00002 0.00002 0.00004 0.00006 -0.00002 0.00001 -0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00022 -0.00002 -0.00027 0.00024 0.00000 -0.00025 0.00000 -0.00002 0.00000 -0.00002 -0.00010 0.00050 0.00020 -0.00009 0.00050 0.00020 2.66374 2.66306 1.92343 2.66839 2.53859 2.56253 2.58156 2.60317 1.91680 1.92014 2.65516 2.72780 2.70375 2.86560 2.69075 2.86636 2.09099 2.08676 2.09098 2.07331 2.09327 2.09325 2.08534 1.86117 2.20751 2.21450 1.82575 2.00582 2.14834 2.04223 2.09262 2.32534 1.82794 2.12990 2.00541 2.14911 2.12866 2.08088 2.11243 2.08987 2.20538 1.93131 2.14650 1.94070 1.96258 1.94070 1.87636 1.86256 1.87635 1.97860 2.13338 2.17120 2.19786 2.01068 2.07465 1.95377 1.95380 1.93219 1.86473 1.87768 1.87770 3.14158 -0.00001 -0.00010 3.14149 -0.00001 3.14155 -3.14151 0.00004 -3.14159 -0.00003 0.00002 -3.14153 3.14156 0.00001 -0.00001 3.14158 0.00050 -3.14113 3.14154 -0.00010 -3.14158 -0.00005 0.00001 3.14155 0.00003 3.14158 -3.14156 -0.00001 -0.00001 3.14153 -3.14155 -0.00001 -2.10437 0.00080 2.10596 1.03717 -3.14085 -1.03569 0.00001 -3.14157 -3.14153 0.00007 -1.04725 1.04605 3.14101 2.09429 -2.09559 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001235 0.000161 0.004458 0.000849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.740039e-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 3 3 4 4 4 5 5 6 6 7 7 9 9 9 11 12 12 12 5 10 13 8 10 8 11 10 21 22 6 8 7 9 11 12 14 15 16 17 18 19 20 1.4099 1.4107 1.0178 1.4122 1.3433 1.3564 1.3661 1.3774 1.0145 1.016 1.4052 1.4438 1.4306 1.5164 1.4243 1.5169 1.1067 1.1045 1.1067 1.0973 1.1079 1.1078 1.1038 -DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 10 8 8 10 10 21 1 1 6 5 5 7 6 6 11 2 2 3 6 6 6 14 14 15 1 1 2 3 3 7 7 7 7 18 18 19 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 13 13 10 11 21 22 22 6 8 8 7 9 9 11 12 12 3 5 5 14 15 16 15 16 16 2 4 4 7 17 17 18 19 20 19 20 20 106.6306 126.4989 126.8705 104.6677 114.9062 123.0354 117.1043 119.8603 133.2374 104.7438 122.0188 114.9088 123.0953 121.9958 119.2343 121.0468 119.719 126.3574 110.6437 122.9989 111.1904 112.4191 111.1907 107.5356 106.6979 107.5348 113.3142 122.187 124.4988 125.933 115.2659 118.801 111.9372 111.9391 110.6709 106.8202 107.6185 107.6199 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 13 13 5 5 13 13 10 10 8 8 11 11 8 8 21 21 22 22 1 1 8 8 1 1 6 6 5 5 9 9 5 5 5 7 7 7 6 6 12 12 6 6 6 11 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 10 10 10 10 8 8 10 10 8 8 11 11 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 6 8 6 8 2 4 2 4 3 5 1 4 2 5 7 17 1 2 1 2 7 9 7 9 2 3 2 3 11 12 11 12 14 15 16 14 15 16 3 17 3 17 18 19 20 18 19 179.9982 0.0012 -0.0066 179.9964 -0.0005 179.9991 -179.9957 0.0039 -180.001 0.0012 -0.0004 -180.0 179.9989 -0.0036 0.0017 180.0003 0.0299 -179.9705 179.9921 -0.0083 -179.9971 -0.0014 -0.0005 179.9952 -0.0015 180.0006 -179.9989 0.0032 -0.0012 179.9957 -179.9971 -0.0001 -120.584 0.0473 120.6777 59.4115 -179.9573 -59.3269 0.0007 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0.00071 0.00014 0.00041 0.00003 0.00033 0.00016 -0.00033 0.00733 0.01690 0.01453 0.00656 -0.00935 -0.00613 0.00898 -0.04271 0.02895 -0.01485 0.02331 -0.07080 -0.06667 -0.08831 0.00176 0.00004 -0.00001 -0.00615 -0.00002 -0.00535 0.00954 -0.00139 -0.00003 0.02528 0.00006 0.00007 -0.03807 0.00016 -0.01146 0.00001 -0.00004 -0.00037 0.35428 -0.00004 0.37137 1.44840 1.07344 -0.18415 -0.00600 -0.00183 -0.42035 0.01809 -0.58681 -0.13111 0.20568 0.50745 -0.00041 -0.42144 0.38805 -0.38376 -0.00196 0.34847 -0.89784 -0.00001 -0.16172 -0.00036 0.30134 0.00243 -0.00006 0.18775 0.06772 0.02712 0.08168 0.26198 0.44681 -0.00096 -0.16948 -0.16191 0.00211 -0.03939 0.00194 0.33611 -0.11547 0.21464 -0.00050 -0.29626 -0.20581 0.00033 0.13856 -0.00104 0.03749 -0.09715 0.45430 -0.00163 -0.40921 0.13233 -0.00343 0.91637 -1.06477 -1.32788 -1.04278 0.63237 -0.04989 0.54314 1.19372 -1.17936 0.06511 0.48778 -0.19587 -0.00347 -0.41339 -0.02790 0.31508 0.26329 0.01025 -0.00032 0.16166 -0.09394 0.00206 0.30104 -0.25688 -0.70123 0.27772 0.07235 0.10257 -0.03755 0.05500 -0.01714 -0.00735 -0.01295 -0.01540 0.00375 0.00839 -0.00816 -0.01294 -0.00518 0.00522 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15903 0.83115 0.82701 0.69937 0.98635 0.99671 1.18976 0.12831 0.16375 0.47320 1.15962 0.83043 0.87808 0.71869 0.96637 1.06585 0.94309 -0.01468 0.14982 0.29979 1.15976 0.83031 0.89092 0.73801 0.94255 1.14582 0.83963 -0.13562 0.26007 0.27433 1.15896 0.83148 0.81482 0.70650 0.96478 0.98603 1.23542 0.19085 0.16113 0.55294 1.17417 0.81385 0.75784 0.28248 0.89193 0.91002 0.86352 -0.08998 0.02198 0.21474 1.17427 0.81390 0.75114 0.34993 0.91766 0.91487 0.79907 -0.04076 -0.08702 0.20471 1.17427 0.81389 0.75205 0.36775 0.90702 0.92919 0.79901 -0.18037 -0.17269 0.21659 1.17421 0.81398 0.76903 0.34272 0.88088 0.90928 0.84421 -0.05432 0.29694 0.21770 1.17414 0.81427 0.72459 0.70835 0.93203 0.88977 0.93487 0.21463 0.15865 0.23554 1.17428 0.81423 0.77969 0.15494 0.85409 0.88579 0.84865 0.03513 0.21746 0.17399 1.17434 0.81403 0.76021 0.51266 0.89091 0.94580 0.78196 0.24972 0.20681 0.24175 1.17415 0.81428 0.72385 0.72608 0.88800 0.94090 0.92624 0.16127 0.24866 0.21962 0.49655 0.20844 0.51144 0.24730 0.51824 0.28263 0.51145 0.24730 0.52326 0.22256 0.51368 0.26349 0.51372 0.26350 0.51369 0.25019 0.49458 0.19585 0.48716 0.16859 -1.2933 7.5631 0.0002 7.6729 -48.5676 -72.2555 -73.2051 -10.5643 -0.0084 -0.0007 16.1084 -7.5794 -8.5290 -10.5643 -0.0084 -0.0007 -88.8076 27.3318 -0.0043 -7.8819 20.2329 0.0354 0.2105 -3.2818 0.0066 0.0014 -1507.4761 -745.2736 -87.6493 -97.5067 -0.1382 -67.1480 0.0052 0.0103 -0.0097 -397.4421 -362.6953 -137.2823 0.0086 0.0073 8.9766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300927 0.000000 3.565710 2.470878 0.000000 2.440784 2.407824 4.797290 0.000000 1.409933 2.348756 2.461259 3.581298 0.000000 2.583970 3.678797 2.928112 4.936641 1.405205 0.000000 3.774432 4.172568 2.485659 5.923852 2.390521 1.430601 0.000000 2.260260 1.412184 1.356417 3.523095 1.443845 2.492132 2.774232 0.000000 3.208299 4.911562 4.444546 5.640782 2.569292 1.516435 2.577819 3.900719 0.000000 1.410670 1.343268 3.500902 1.377432 2.261940 3.653777 4.560694 2.181579 4.545368 0.000000 4.084159 3.648799 1.366097 5.800404 2.718223 2.462822 1.424296 2.294953 3.870234 4.435170 0.000000 5.125537 5.689204 3.839517 7.382529 3.806939 2.566337 1.516922 4.287961 3.016459 6.035261 2.543981 0.000000 1.017823 3.272837 4.521311 2.777439 2.175097 2.985022 4.342843 3.252958 3.111522 2.179209 4.889702 5.537410 0.000000 3.969025 5.597619 4.953094 6.362542 3.299881 2.176590 2.900941 4.542009 1.106677 5.276550 4.237825 2.983161 3.847848 0.000000 2.820427 4.888378 4.972003 5.126387 2.709470 2.190230 3.501272 4.150562 1.104522 4.230228 4.653050 4.110295 2.397162 1.783615 0.000000 3.969942 5.598288 4.953144 6.363599 3.300395 2.176587 2.900393 4.542415 1.106669 5.277455 4.237499 2.982037 3.848887 1.775737 1.783600 0.000000 5.176284 4.541668 2.085613 6.797941 3.815478 3.451769 2.176796 3.275209 4.750771 5.451236 1.097261 2.728241 5.986551 5.002801 5.624508 5.002267 0.000000 5.418321 6.196762 4.511817 7.732255 4.199721 2.901758 2.187249 4.836117 2.995826 6.424762 3.287924 1.107857 5.713685 2.556335 4.062701 3.112619 3.502766 0.000000 5.417884 6.196898 4.512331 7.732038 4.199422 2.901179 2.187265 4.836280 2.994617 6.424599 3.288510 1.107847 5.712991 3.112512 4.061189 2.554031 3.503671 1.779039 0.000000 5.940225 6.149992 3.986291 8.064935 4.558287 3.477480 2.168271 4.741296 4.106318 6.692395 2.620609 1.103759 6.458929 4.049975 5.191266 4.048532 2.336623 1.784899 1.784906 0.000000 2.703835 3.327935 5.610399 1.014518 4.040376 5.287758 6.430582 4.283018 5.734597 2.109550 6.495543 7.822321 2.654825 6.441490 5.045809 6.442770 7.536638 8.096777 8.096489 8.597376 0.000000 3.334661 2.609014 5.079156 1.015974 4.308335 5.704041 6.550913 3.939281 6.540015 2.050541 6.228358 8.047284 3.776152 7.254299 6.092924 7.255355 7.149354 8.446837 8.446790 8.639365 1.757219 0.000000 2.0386698 0.6717686 0.5085115 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= 138 138 138 138 138 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= 4278 NPrTT= 22018 LenC2= 4045 LenP2D= 14311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.95D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.926866158130 -528.953076519398 -0.026210361268 -529.112786505216 -0.159709985818 -529.125560474744 -0.012773969528 -529.162261998751 -0.036701524007 -529.164827108282 -0.002565109531 -529.165083489213 -0.000256380931 -529.165102320379 -0.000018831166 -529.165104918458 -0.000002598080 -529.165030827295 0.000074091163 -529.165030846714 -0.000000019419 -529.165030921333 -0.000000074619 -529.165030959666 -0.000000038332 -529.165030964638 -0.000000004972 -529.165030965045 -0.000000000407 -529.165030965050 -0.000000000005 -529.165030965051 -0.000000000001 -529.165030965 17 5.276598725908e+02 -2.598279348706e+03 8.585558678999e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08823893e-01 2.97556573e+00 8.08614329e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000734929 0.040666096 -0.000012451 -0.027919934 -0.031836015 -0.000047884 -0.005855859 -0.005183827 -0.000028286 -0.036124911 0.003231107 -0.000022535 0.024456213 0.018290497 -0.000016055 -0.008655065 0.013205212 -0.000048460 0.015076998 -0.001952168 -0.000027339 0.016410568 -0.040802901 0.000038089 -0.003169323 0.006228882 0.000014956 -0.008978803 0.005925429 0.000115791 -0.004948217 -0.026041646 0.000037739 0.005651594 -0.001487306 -0.000003707 0.000336158 0.006044484 -0.000002676 0.006097741 0.003711800 -0.003585650 -0.004683042 0.005148753 0.000003571 0.006111334 0.003723023 0.003585314 0.007220003 -0.002653685 0.000000733 0.004964066 0.006527130 -0.003999400 0.004975180 0.006569542 0.004020915 0.001795206 -0.004908457 -0.000005306 0.003033433 0.000685633 -0.000007744 0.003471730 -0.005091583 -0.000009614 0.040802901 0.012052292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -529.179160504347 -529.179207324867 -0.000046820520 -529.179198288763 0.000009036105 -529.179210194905 -0.000011906143 -529.179159507495 0.000050687410 -529.179159544197 -0.000000036702 -529.179159595636 -0.000000051440 -529.179159610669 -0.000000015033 -529.179159616903 -0.000000006234 -529.179159617063 -0.000000000160 -529.179159617086 -0.000000000023 -529.179159617078 0.000000000008 -529.179159617 12 5.266728482394e+02 -2.570677985540e+03 8.453965805085e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.054243 -14.029930 -13.976878 -13.974006 -10.008596 -9.942522 -9.942221 -9.924713 -9.912749 -9.908336 -9.907944 -9.892373 -0.945056 -0.855110 -0.836200 -0.800853 -0.742745 -0.686954 -0.650923 -0.617997 -0.573506 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22.459527 22.585350 22.596605 22.623624 22.639507 22.677537 22.778776 31.444260 31.490664 31.541325 31.587550 22.045090 22.046763 22.046243 22.046685 15.957563 15.953133 15.953336 15.955327 15.954957 15.956050 15.955322 15.956210 1.798781 1.872497 1.993173 1.972365 1.662302 1.609834 1.579431 1.573447 1.631254 1.644747 1.537511 1.602316 1.503466 1.551526 1.532651 1.546739 1.078486 0.992068 1.488962 1.185929 0.987070 1.361111 1.298477 1.232682 1.454330 1.497868 1.359684 1.929757 1.558776 1.891422 1.581081 1.729641 1.664897 1.322352 2.039453 1.307912 1.245636 1.331539 1.080881 2.013214 1.069753 1.428252 1.213796 1.018002 1.539207 1.407529 1.258061 1.639059 0.787468 1.810355 1.250132 1.543867 1.214782 1.425686 1.617550 1.754372 1.270309 1.740512 1.502313 1.744958 1.331708 1.754146 2.735273 2.256576 1.932967 1.628362 1.924113 1.384324 1.665772 2.448105 1.528639 2.559501 1.543055 2.639958 2.824177 1.764359 2.616323 2.326339 2.610000 1.741930 2.020792 3.487233 2.519264 2.656376 2.071824 2.027519 2.276543 2.022608 2.339710 2.296018 2.707849 2.587938 2.861923 2.752297 2.976761 2.959131 2.920392 2.844111 2.792548 2.517625 2.616808 2.771072 2.731909 2.624129 2.691917 2.778442 2.553059 2.880242 2.991638 2.643800 2.950590 2.696859 3.371800 3.855663 3.908093 4.151366 57.410243 57.401000 57.411207 57.399944 57.399994 57.394333 57.393138 57.389861 80.073232 80.072745 80.069514 80.068085 5.266728482394D+02 PT435.600S 2017-07-20T21:20:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.454630 0.002932 0.054231 -0.602910 0.159464 0.202217 0.393280 -0.194635 -0.786852 0.061751 -0.578190 -0.823050 0.295010 0.241265 0.199134 0.241250 0.254187 0.222832 0.222781 0.236117 0.309572 0.344243 0.00000 -9.94252 -9.94222 -9.92471 -9.91275 -9.90834 -9.90794 -9.89237 -0.94506 -0.85511 -0.83620 -0.80085 -0.74274 -0.68695 -0.65092 -0.61800 -0.57351 -0.56544 -0.54857 -0.49761 -0.49183 -0.44761 -0.43431 -0.42782 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.05424 -14.02993 -13.97688 -13.97401 -10.00860 -9.94252 -9.94222 -9.92471 -9.91275 -9.90834 -9.90794 -9.89237 -0.94506 -0.85511 -0.83620 -0.80085 -0.74274 -0.68695 -0.65092 -0.61800 -0.57351 -0.56544 -0.54857 -0.49761 -0.49183 -0.44761 -0.43431 -0.42782 -0.40914 -0.38564 -0.37517 -0.36317 -0.35955 -0.34781 -0.33526 -0.32148 -0.31731 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47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15910 0.83117 0.82203 0.73237 0.96157 0.98285 1.18560 0.14265 0.17649 0.48369 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0.51033 0.25765 0.49342 0.19458 0.48527 0.16710 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 N N C C C C C C C C H H H H H H H H H H -0.477534 -0.053616 0.043652 -0.606242 0.174560 0.232417 0.358563 -0.181322 -0.784572 0.100971 -0.543325 -0.819607 0.297267 0.239376 0.199833 0.239354 0.244313 0.222153 0.222106 0.232022 0.311997 0.347635 0.00000 -4.43609053e-01 2.90322678e+00 -6.69784663e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1275 7.3793 -0.0017 7.4649 -47.9839 -71.4283 -74.1449 -10.1537 0.0017 0.0002 16.5351 -6.9093 -9.6258 -10.1537 0.0017 0.0002 -85.7278 27.3016 -0.0202 -6.5754 19.8302 -0.0172 1.0637 -3.9837 -0.0066 0.0010 -1565.8178 -763.9514 -89.6372 -93.9384 0.1524 -70.3474 0.0327 0.1085 0.0121 -406.3871 -380.3213 -142.9070 -0.0073 0.0462 8.2037 0 -529.1791596 5.717E-9 2.861E-4 12.2934658,-5.1368861,-7.1565797,-7.5490183,0.0012453,0.0001203 C01 [X(C8H10N4)] -0.4436091 2.9032268 -0.0006698 @ -0.000612206 -0.001103317 0.000002037 0.000014118 -0.000242778 -0.000001863 -0.000123431 0.000147138 -0.000003892 0.000005153 0.000188856 -0.000001409 -0.000302764 -0.000197810 -0.000004843 -0.000206775 0.000115578 -0.000001831 -0.000022245 -0.000322072 0.000000064 -0.000172995 0.000288113 0.000007848 0.000166595 -0.000000160 -0.000000532 0.001319914 0.001000264 -0.000002623 0.000300409 0.000431927 0.000003779 -0.000059890 0.000087645 -0.000002182 0.000037957 0.000027955 0.000000029 -0.000128566 -0.000000625 0.000060952 0.000167458 -0.000027225 -0.000000133 -0.000128609 -0.000000549 -0.000060097 -0.000200836 -0.000079026 -0.000000077 -0.000008332 -0.000128726 0.000045764 -0.000006856 -0.000131415 -0.000042574 0.000008992 0.000177682 -0.000001055 -0.000022877 -0.000138301 0.000001130 -0.000024217 -0.000093156 0.000001509 152.11239999999998 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000146552 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26001.inp" -scrdir="/scratch/" chk=000146552-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146552 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 0 0 0 0 0 0 0 0 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| 0.001321 0.000286 0.004864 0.001391 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.198334e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.4293715660 140 328 140 43 43 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 0 152.11239999999998 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.300928 0.000000 3.565710 2.470878 0.000000 2.440785 2.407824 4.797290 0.000000 1.409932 2.348757 2.461259 3.581298 0.000000 2.583969 3.678797 2.928111 4.936641 1.405204 0.000000 3.774432 4.172569 2.485658 5.923852 2.390520 1.430601 0.000000 2.260260 1.412184 1.356417 3.523095 1.443846 2.492133 2.774232 0.000000 3.208298 4.911563 4.444546 5.640783 2.569292 1.516435 2.577820 3.900719 0.000000 1.410671 1.343268 3.500903 1.377431 2.261941 3.653777 4.560694 2.181579 4.545369 0.000000 4.084159 3.648800 1.366097 5.800404 2.718223 2.462822 1.424296 2.294953 3.870234 4.435171 0.000000 5.125536 5.689204 3.839516 7.382529 3.806939 2.566337 1.516922 4.287962 3.016459 6.035261 2.543980 0.000000 1.017823 3.272838 4.521312 2.777439 2.175097 2.985022 4.342843 3.252958 3.111522 2.179210 4.889702 5.537410 0.000000 3.969025 5.597619 4.953093 6.362542 3.299880 2.176590 2.900941 4.542010 1.106677 5.276551 4.237825 2.983161 3.847848 0.000000 2.820426 4.888379 4.972002 5.126387 2.709470 2.190230 3.501272 4.150562 1.104521 4.230229 4.653050 4.110295 2.397162 1.783615 0.000000 3.969941 5.598289 4.953143 6.363599 3.300395 2.176588 2.900393 4.542416 1.106669 5.277455 4.237499 2.982036 3.848887 1.775737 1.783600 0.000000 5.176284 4.541669 2.085613 6.797942 3.815478 3.451770 2.176797 3.275210 4.750772 5.451237 1.097261 2.728241 5.986551 5.002801 5.624508 5.002268 0.000000 5.418321 6.196763 4.511816 7.732255 4.199720 2.901758 2.187249 4.836117 2.995826 6.424762 3.287923 1.107857 5.713685 2.556335 4.062700 3.112618 3.502766 0.000000 5.417883 6.196899 4.512330 7.732038 4.199422 2.901179 2.187265 4.836281 2.994617 6.424599 3.288510 1.107848 5.712991 3.112511 4.061189 2.554030 3.503671 1.779039 0.000000 5.940226 6.149993 3.986291 8.064935 4.558287 3.477481 2.168272 4.741297 4.106319 6.692396 2.620610 1.103759 6.458929 4.049975 5.191266 4.048532 2.336624 1.784899 1.784907 0.000000 2.703836 3.327935 5.610400 1.014518 4.040377 5.287758 6.430582 4.283019 5.734598 2.109550 6.495543 7.822321 2.654825 6.441491 5.045809 6.442771 7.536639 8.096777 8.096489 8.597377 0.000000 3.334662 2.609015 5.079156 1.015974 4.308335 5.704041 6.550913 3.939281 6.540015 2.050541 6.228358 8.047284 3.776152 7.254299 6.092924 7.255355 7.149355 8.446837 8.446790 8.639366 1.757218 0.000000 C8H10N4 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 0 152.11239999999998 AuxInfo=1/0/N:12,9,11,7,6,5,8,10,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2/rA:22NN2N2NC3C3C3C3CC3C3CHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s5;s6;s1s2s4;s3s7;s7;s1;s9;s9;s9;s11;s12;s12;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0386695 0.6717686 0.5085114 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= 4278 NPrTT= 22018 LenC2= 4045 LenP2D= 14311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 8.95D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.953914243799 -528.957744209533 -0.003829965734 -529.121546146991 -0.163801937458 -529.133132331212 -0.011586184221 -529.175847478922 -0.042715147711 -529.178875653883 -0.003028174961 -529.179190082874 -0.000314428991 -529.179212894860 -0.000022811986 -529.179217137153 -0.000004242293 -529.179158988105 0.000058149049 -529.179158950260 0.000000037845 -529.179159076751 -0.000000126491 -529.179159105477 -0.000000028726 -529.179159111199 -0.000000005723 -529.179159111751 -0.000000000552 -529.179159111776 -0.000000000025 -529.179159111778 -0.000000000002 -529.179159112 17 5.266728480023e+02 -2.570677934220e+03 8.453965555397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.04D-15 1.45D-09 XBig12= 4.17D+02 1.50D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.16D+02 1.91D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 8.87D-01 1.01D-01. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 4.78D-04 2.34D-03. 45 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 6.41D-08 2.40D-05. 9 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 3.11D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 8.52D-16 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 320 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.489 6.469 115.297 -0.015 0.005 55.753 336.712 21.184 245.459 -0.032 0.009 86.653 (Enter /mnt/data/applications/G09/g09/l716.exe) PT752.800S 2017-07-20T21:23:52.000+02:00 -14.05424 -14.02993 -13.97688 -13.97401 -10.00860 -9.94252 -9.94222 -9.92471 -9.91275 -9.90834 -9.90794 -9.89237 -0.94506 -0.85511 -0.83620 -0.80085 -0.74274 -0.68695 -0.65092 -0.61800 -0.57351 -0.56544 -0.54857 -0.49761 -0.49183 -0.44761 -0.43431 -0.42782 -0.40914 -0.38564 -0.37517 -0.36317 -0.35955 -0.34781 -0.33526 -0.32148 -0.31731 -0.28418 -0.24509 -0.22089 -0.20709 -0.18405 -0.17715 -0.04339 -0.01264 0.02483 0.02780 0.05299 0.08533 0.09338 0.11132 0.11197 0.11694 0.13866 0.14209 0.14223 0.15327 0.17406 0.17855 0.18800 0.19680 0.20561 0.21746 0.23205 0.23446 0.24433 0.26986 0.27487 0.27905 0.28679 0.30352 0.32152 0.32784 0.33056 0.34462 0.35713 0.36762 0.37531 0.39467 0.39539 0.40116 0.41475 0.41663 0.43469 0.43933 0.44585 0.46927 0.49920 0.49952 0.51158 0.53155 0.54805 0.55840 0.59834 0.60644 0.64294 0.65097 0.65811 0.68361 0.70630 0.73715 0.76254 0.76649 0.80637 0.82658 0.83940 0.88506 0.90975 0.91913 0.95423 0.98930 1.00181 1.00918 1.02346 1.04989 1.07483 1.11000 1.13516 1.14069 1.16382 1.18608 1.21975 1.28318 1.35450 1.37026 1.43795 1.47169 1.53268 22.33089 22.45953 22.58535 22.59660 22.62362 22.63951 22.67754 22.77878 31.44426 31.49066 31.54132 31.58755 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 N N C C C C C C C C H H H H H H H H H H -0.477534 -0.053615 0.043652 -0.606242 0.174559 0.232421 0.358559 -0.181319 -0.784573 0.100968 -0.543322 -0.819603 0.297267 0.239375 0.199833 0.239353 0.244312 0.222152 0.222104 0.232021 0.311997 0.347635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.180266 -0.053615 0.043652 0.053389 0.174559 0.232421 0.358559 -0.181319 -0.106012 0.100968 -0.299010 -0.143326 0.00000 4.50712499e-01 2.90213933e+00 6.68884524e-04 1.78489040e+02 6.46879209e+00 1.15296892e+02 -1.53523297e-02 4.52624721e-03 5.57530987e+01 -52.6133 0.0001 0.0005 0.0006 7.8155 8.5778 16.8131 101.8343 143.7664 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 -52.1375 101.8250 143.7585 153.4796 161.0897 208.6585 221.9489 279.5112 301.8791 371.6165 380.6800 431.8602 448.1025 498.9915 529.1255 537.7285 565.4303 614.5047 615.9871 690.7367 733.9653 775.9081 786.3659 892.6012 896.6104 954.1463 987.7970 1017.0779 1020.3534 1048.7636 1073.1530 1103.1365 1211.8895 1264.8905 1271.1651 1316.0689 1330.2362 1380.3082 1394.9598 1396.0985 1407.5837 1457.2573 1465.0169 1473.8464 1476.4326 1479.7914 1536.4562 1581.3165 1631.3650 1650.8681 2962.8136 2973.0038 3032.9340 3050.6344 3073.3094 3079.6966 3114.5946 3574.8749 3590.0330 3722.6112 1.0174 3.9007 1.3284 1.0793 2.8505 2.8459 3.2306 2.5161 4.2594 2.9932 4.4597 5.8049 1.1673 1.2931 4.0762 5.0544 3.5152 3.3429 6.7388 8.7639 5.6862 6.1487 8.4696 2.6228 1.3510 3.0944 1.5876 2.1239 1.4334 1.5784 2.4073 3.2860 3.1491 5.7464 2.4207 2.0344 2.8613 5.5467 2.3469 1.7789 1.2761 1.0457 1.1198 1.0458 2.6499 1.1860 5.7688 1.6851 3.6791 3.6223 1.0377 1.0370 1.0973 1.0974 1.0987 1.0973 1.0910 1.0456 1.0803 1.1050 0.0016 0.0238 0.0162 0.0150 0.0436 0.0730 0.0938 0.1158 0.2287 0.2435 0.3808 0.6379 0.1381 0.1897 0.6724 0.8611 0.6621 0.7437 1.5065 2.4636 1.8048 2.1810 3.0858 1.2312 0.6399 1.6598 0.9127 1.2945 0.8793 1.0229 1.6335 2.3560 2.7250 5.4169 2.3046 2.0761 2.9831 6.2263 2.6908 2.0428 1.4896 1.3084 1.4161 1.3384 3.4034 1.5302 8.0237 2.4826 5.7689 5.8165 5.3670 5.4002 5.9472 6.0174 6.1141 6.1317 6.2354 7.8728 8.2032 9.0221 0.2615 1.7028 55.9586 12.8183 11.9278 20.7005 4.8523 0.9178 1.4280 1.4429 13.0755 2.4593 256.6965 84.0832 29.0426 5.1275 0.1205 0.5272 3.1500 3.0779 4.1358 1.6055 0.4008 1.6762 10.5855 1.6154 4.5201 7.6026 9.4802 1.3235 6.4815 0.9010 1.5393 28.0346 41.6825 9.6861 66.0746 56.5927 77.8107 16.7101 28.2809 2.3159 8.8677 28.3033 25.6426 21.3298 147.8054 26.8373 160.4343 473.1232 57.5704 26.6849 31.2124 12.4656 34.9020 13.4290 32.3568 134.5181 18.7763 44.8745 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 0.00 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 -0.05 -0.47 -0.12 -0.30 0.00 0.00 0.55 0.47 0.12 -0.30 0.00 0.00 0.00 -0.02 -0.09 0.07 0.02 0.09 0.07 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.27 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.03 -0.15 0.00 0.00 -0.16 0.00 -0.03 -0.15 0.00 0.00 0.02 0.16 -0.10 0.43 -0.16 0.10 0.43 0.00 0.00 0.30 0.00 0.00 0.11 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.35 -0.07 0.03 -0.10 0.00 0.00 0.00 0.07 -0.03 -0.10 0.00 0.00 0.04 -0.01 0.11 -0.10 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