Gaussian 09 GINC-KIMIK2063 CBGUSER 000278416 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2772.inp" -scrdir="/scratch/" chk=000278416.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000278416 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 3 11 12 4 5 6 9 7 10 8 13 8 14 15 16 17 18 19 20 21 22 23 24 25 1.2215 1.4452 1.4814 1.3955 1.4136 1.4136 1.4024 1.4925 1.4024 1.4925 1.396 1.0884 1.396 1.0884 1.0901 1.1005 1.1009 1.0974 1.1009 1.1005 1.0974 1.105 1.0993 1.105 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 22 22 23 1 1 2 2 2 2 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 11 12 12 4 5 5 6 9 9 7 10 10 8 13 13 8 14 14 7 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 25 117.9928 121.5061 120.5011 119.5848 119.5893 120.8259 118.8827 120.9686 120.1484 118.8825 120.9696 120.1476 120.45 119.7827 119.7673 120.4502 119.7824 119.7673 120.5084 119.7458 119.7458 111.3563 111.3355 112.8778 106.5411 107.1799 107.2153 111.338 111.3531 112.8776 106.5418 107.2143 107.1811 110.1303 111.2055 110.1374 109.082 107.1027 109.0831 120.5533 124.2278 115.2189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 3 3 3 12 12 12 3 3 11 11 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 13 13 5 5 14 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 11 11 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 4 5 4 5 22 23 24 22 23 24 1 25 1 25 6 9 6 9 7 10 7 10 8 13 8 13 16 17 18 16 17 18 8 14 8 14 19 20 21 19 20 21 7 15 7 15 6 15 6 15 -90.0452 89.9392 89.9548 -90.0608 121.1661 0.1221 -120.9279 -58.8339 -179.8779 59.0721 -179.9915 0.0022 0.0085 -179.9978 -179.8407 -0.0106 0.175 -179.9948 179.8417 0.0168 -0.1741 -179.9989 -0.0945 179.9376 -179.9261 0.106 -62.5903 56.1549 176.7977 117.2377 -124.0171 -3.3743 0.0926 -179.9387 179.9189 -0.1123 -56.1629 62.5828 -176.806 124.0145 -117.2398 3.3713 0.0153 -179.9802 179.9833 -0.0123 -0.0144 179.9812 -179.9831 0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4667 LenP2D= 16468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.55D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00611 0.00861 0.01077 0.01080 0.01515 0.01547 0.01702 0.01752 0.01952 0.02033 0.02096 0.02102 0.02147 0.02180 0.07168 0.07213 0.07217 0.07228 0.07301 0.07375 0.07734 0.13822 0.15702 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16030 0.16099 0.16186 0.16799 0.22021 0.23455 0.23499 0.24024 0.24772 0.25000 0.25029 0.25065 0.26139 0.32896 0.33036 0.33141 0.33179 0.33474 0.33537 0.33583 0.33626 0.33745 0.33907 0.33972 0.34300 0.34848 0.34995 0.35014 0.36616 0.38563 0.41043 0.41275 0.43913 0.44285 0.45703 0.46134 0.47459 0.78292 RFO step: Lambda=-3.58014517D-08. 1 2 0.00072861 0.00000032 0.00000023 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.39011 2.74533 2.79770 2.61665 2.69074 2.69073 2.67778 2.86819 2.67775 2.86817 2.66791 2.07133 2.66793 2.07134 2.07058 2.08901 2.08979 2.08425 2.08983 2.08900 2.08425 2.08811 2.08056 2.08821 2.10409 2.10536 2.10767 2.07016 2.07860 2.07864 2.12594 2.06409 2.10969 2.10940 2.06412 2.10964 2.10943 2.10756 2.08108 2.09454 2.10755 2.08109 2.09454 2.09711 2.09304 2.09304 1.94847 1.94713 1.93581 1.85873 1.88628 1.88403 1.94720 1.94831 1.93585 1.85880 1.88381 1.88647 1.92889 1.90188 1.92956 1.91514 1.87330 1.91499 2.16615 2.15386 1.96317 -1.57429 1.56372 1.56762 -1.57756 2.11154 0.00582 -2.10013 -1.03036 -3.13608 1.04115 3.14132 -0.00008 0.00004 -3.14136 3.13773 -0.00560 -0.00018 3.13968 -3.13764 0.00597 0.00027 -3.13932 -0.00090 3.13983 -3.14076 -0.00002 -1.02719 1.05026 -3.13194 2.11262 -2.09312 0.00787 0.00072 -3.13974 3.14030 -0.00016 -1.05517 1.02231 3.12723 2.08849 -2.11722 -0.01230 0.00189 -3.14121 -3.13884 0.00124 -0.00179 3.14131 3.13866 -0.00142 -0.00007 -0.00003 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00012 -0.00003 0.00009 0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00000 0.00003 0.00000 0.00022 0.00017 -0.00015 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00007 0.00006 0.00001 -0.00003 -0.00009 -0.00001 0.00006 0.00008 0.00001 0.00008 0.00003 -0.00008 0.00003 -0.00008 -0.00004 0.00023 -0.00018 -0.00016 -0.00018 -0.00015 -0.00018 0.00012 0.00016 0.00018 0.00012 0.00015 0.00018 0.00009 -0.00007 0.00009 -0.00007 -0.00007 -0.00005 -0.00004 -0.00003 0.00007 0.00006 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00039 0.00036 0.00038 0.00040 0.00037 0.00039 -0.00002 0.00000 -0.00001 0.00001 -0.00051 -0.00054 -0.00052 -0.00052 -0.00055 -0.00053 0.00001 0.00006 0.00002 0.00008 0.00000 -0.00006 -0.00003 -0.00008 -0.00004 0.00000 -0.00010 0.00008 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00008 0.00014 -0.00010 -0.00003 0.00002 0.00002 -0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00004 0.00000 0.00003 -0.00005 -0.00001 -0.00001 0.00005 0.00000 0.00003 -0.00005 -0.00004 0.00004 0.00000 0.00006 -0.00001 0.00004 -0.00002 -0.00002 -0.00075 -0.00078 -0.00070 -0.00074 0.00069 0.00074 0.00075 0.00065 0.00070 0.00071 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00010 0.00004 0.00014 0.00000 -0.00003 -0.00003 -0.00007 0.00006 0.00002 -0.00003 -0.00007 -0.00015 -0.00014 -0.00015 -0.00005 -0.00004 -0.00005 -0.00009 -0.00001 -0.00005 0.00003 -0.00052 -0.00050 -0.00048 -0.00056 -0.00054 -0.00052 -0.00018 -0.00004 -0.00014 0.00000 0.00020 0.00005 0.00011 -0.00003 -0.00015 -0.00012 -0.00013 0.00017 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00014 0.00031 -0.00025 -0.00005 0.00003 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00006 0.00003 0.00002 -0.00005 0.00004 -0.00004 0.00002 0.00002 -0.00002 -0.00006 -0.00011 0.00002 0.00008 0.00010 -0.00005 -0.00005 -0.00010 0.00004 0.00006 0.00011 -0.00004 0.00005 0.00007 -0.00007 0.00008 -0.00009 -0.00001 0.00021 -0.00020 -0.00091 -0.00096 -0.00086 -0.00092 0.00081 0.00089 0.00093 0.00076 0.00085 0.00089 0.00007 -0.00009 0.00011 -0.00004 -0.00006 0.00005 0.00000 0.00011 0.00007 0.00003 0.00002 -0.00003 0.00008 0.00002 -0.00003 -0.00009 0.00024 0.00022 0.00023 0.00035 0.00033 0.00034 -0.00011 0.00000 -0.00006 0.00005 -0.00102 -0.00104 -0.00100 -0.00107 -0.00109 -0.00105 -0.00017 0.00003 -0.00012 0.00008 0.00019 -0.00001 0.00008 -0.00012 2.38996 2.74521 2.79757 2.61682 2.69075 2.69074 2.67778 2.86824 2.67774 2.86821 2.66791 2.07136 2.66793 2.07136 2.07057 2.08902 2.08980 2.08426 2.08984 2.08900 2.08426 2.08811 2.08059 2.08823 2.10423 2.10567 2.10741 2.07010 2.07862 2.07867 2.12589 2.06411 2.10967 2.10940 2.06414 2.10961 2.10943 2.10758 2.08103 2.09457 2.10757 2.08104 2.09458 2.09707 2.09306 2.09306 1.94845 1.94707 1.93570 1.85875 1.88636 1.88412 1.94715 1.94826 1.93575 1.85884 1.88388 1.88658 1.92885 1.90192 1.92963 1.91507 1.87338 1.91491 2.16614 2.15407 1.96297 -1.57520 1.56275 1.56677 -1.57847 2.11236 0.00672 -2.09920 -1.02960 -3.13524 1.04203 3.14138 -0.00016 0.00015 -3.14139 3.13767 -0.00555 -0.00017 3.13979 -3.13756 0.00599 0.00028 -3.13935 -0.00083 3.13986 -3.14079 -0.00011 -1.02695 1.05048 -3.13171 2.11297 -2.09279 0.00821 0.00061 -3.13975 3.14024 -0.00012 -1.05619 1.02128 3.12623 2.08741 -2.11830 -0.01335 0.00171 -3.14119 -3.13896 0.00133 -0.00160 3.14130 3.13874 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.003113 0.000729 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.791178e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 3 11 12 4 5 6 9 7 10 8 13 8 14 15 16 17 18 19 20 21 22 23 24 25 1.2648 1.4528 1.4805 1.3847 1.4239 1.4239 1.417 1.5178 1.417 1.5178 1.4118 1.0961 1.4118 1.0961 1.0957 1.1055 1.1059 1.1029 1.1059 1.1055 1.1029 1.105 1.101 1.105 1.1134 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 11 2 2 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 4 4 4 16 16 17 5 5 5 19 19 20 2 2 2 22 22 23 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 11 11 12 12 3 3 3 12 12 12 3 3 11 11 2 2 5 5 2 2 4 4 3 3 9 9 3 3 3 6 6 6 3 3 10 10 3 3 3 7 7 7 4 4 13 13 5 5 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 11 11 11 11 11 11 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 4 5 4 5 22 23 24 22 23 24 1 25 1 25 6 9 6 9 7 10 7 10 8 13 8 13 16 17 18 16 17 18 8 14 8 14 19 20 21 19 20 21 7 15 7 15 6 15 6 -90.2001 89.5944 89.8182 -90.3873 120.9826 0.3335 -120.3288 -59.0353 -179.6844 59.6533 179.9842 -0.0044 0.0022 -179.9864 179.7786 -0.3211 -0.01 179.8902 -179.7734 0.3418 0.0153 -179.8696 -0.0518 179.8991 -179.9521 -0.0011 -58.8536 60.1756 -179.4469 121.044 -119.9268 0.4507 0.0412 -179.8941 179.9261 -0.0093 -60.4567 58.5743 179.177 119.6615 -121.3076 -0.7048 0.1082 -179.9782 -179.8423 0.0712 -0.1028 179.9837 179.832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274251 0.000000 3.591472 1.445200 0.000000 4.431025 2.470628 1.413576 0.000000 4.431781 2.470679 1.413569 2.458504 0.000000 5.747282 3.746843 2.424852 1.402379 2.815346 0.000000 5.747861 3.746875 2.424845 2.815339 1.402381 2.424028 0.000000 6.297204 4.238021 2.792822 2.428903 2.428907 1.395952 1.395951 0.000000 4.364206 2.895169 2.529223 1.492495 3.829163 2.509310 4.307806 3.794257 0.000000 4.365775 2.895282 2.529226 3.829169 1.492492 4.307809 2.509299 3.794249 5.057944 0.000000 2.777385 1.481435 2.508591 3.358795 3.357965 4.601662 4.601059 5.105052 3.541531 3.539989 0.000000 1.221458 1.395466 2.478662 3.342866 3.343733 4.598556 4.599183 5.106662 3.518465 3.520138 2.498100 0.000000 6.523384 4.627377 3.414338 2.160485 3.903729 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6.013176 4.625030 4.559478 2.380612 5.944466 4.735770 1.787492 1.786363 0.000000 4.366286 2.897523 2.891432 4.240928 2.181870 4.879596 3.286946 4.502957 5.330564 1.105890 3.066431 3.674752 5.956171 3.519490 5.403776 5.590556 5.312348 6.283094 0.000000 3.795974 2.877896 2.879884 4.232081 2.182327 4.878386 3.296708 4.509764 5.315767 1.105452 3.712097 3.025115 5.954226 3.535266 5.414029 5.286295 5.584774 6.268140 1.771862 0.000000 5.447277 3.998569 3.471884 4.659305 2.171482 4.869156 2.644980 4.054363 6.013190 1.102938 4.616483 4.566908 5.944491 2.380743 4.735870 6.269319 6.282005 6.829294 1.786238 1.787608 0.000000 2.803699 2.135308 3.281282 3.816048 4.352338 5.159128 5.560972 5.895988 3.526392 4.630691 1.104982 2.767538 5.824998 6.448132 6.956384 3.553698 2.820865 4.520136 4.163492 4.679591 5.697985 0.000000 3.888932 2.112742 2.586961 3.284980 3.281132 4.349878 4.346961 4.792379 3.616434 3.609457 1.100982 3.369006 5.139141 5.134829 5.795565 4.073600 3.030022 4.549631 3.023295 4.063346 4.544365 1.804030 0.000000 2.812228 2.135827 3.277867 4.354109 3.805088 5.560168 5.148746 5.890063 4.639310 3.509013 1.105036 2.772367 6.449632 5.811776 6.950034 4.693412 4.172150 5.705867 2.805149 3.532059 4.502852 1.780340 1.803980 0.000000 2.095275 2.082339 2.562872 3.263250 3.271205 4.338586 4.344524 4.789413 3.584997 3.599541 3.430636 1.113436 5.126918 5.135769 5.796269 2.993097 4.050603 4.515115 4.067781 3.009111 4.528391 3.786902 4.194265 3.790220 0.000000 1.3921821 0.7551887 0.5663543 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4662 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.883385710645 -517.831772605337 0.051613105308 -518.051179809356 -0.219407204019 -518.046449892536 0.004729916820 -518.121343605810 -0.074893713274 -518.151546595174 -0.030202989364 -518.152229827305 -0.000683232131 -518.152423069276 -0.000193241972 -518.152430620312 -0.000007551035 -518.152311627091 0.000118993221 -518.152311697573 -0.000000070482 -518.152311904554 -0.000000206981 -518.152312011732 -0.000000107178 -518.152312064593 -0.000000052861 -518.152312065253 -0.000000000660 -518.152312065300 -0.000000000048 -518.152312065322 -0.000000000021 -518.152312065 17 5.160041975310e+02 -2.592355836416e+03 8.650173983825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.42498589e+00 -6.17500553e-04 -5.08538794e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.065266533 0.000014456 0.002182831 -0.013912840 0.000003286 0.000762189 0.000497158 0.000001160 0.003705609 0.000064538 0.001230773 -0.000004269 0.000061059 -0.001230902 -0.000008783 -0.003710301 0.004409314 0.000106842 -0.003705477 -0.004410684 0.000099147 -0.012854669 0.000000324 0.001483489 0.008931497 0.009327632 -0.001205767 0.008935114 -0.009324085 -0.001203344 0.010061017 0.000014280 0.004397176 -0.045781645 -0.000009420 -0.018192349 -0.001715976 0.004753712 0.000172971 -0.001715522 -0.004754767 0.000171672 -0.004089484 -0.000000446 0.000406775 0.003352834 0.000734513 0.002203339 0.002791542 0.000710037 -0.002149931 -0.004277643 0.001195791 0.000271581 0.002790842 -0.000710653 -0.002155065 0.003352753 -0.000734072 0.002201329 -0.004276172 -0.001197076 0.000272286 0.000837782 0.000054816 -0.000507984 -0.003489363 0.000001910 0.002947984 0.000850608 -0.000077717 -0.000524960 -0.008264187 -0.000002185 0.004567232 0.065266533 0.010245120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.158769627385 -518.158788207194 -0.000018579809 -518.158786182333 0.000002024861 -518.158788333210 -0.000002150876 -518.158788412475 -0.000000079266 -518.158788413726 -0.000000001250 -518.158788413894 -0.000000000168 -518.158788413918 -0.000000000025 -518.158788413914 0.000000000005 -518.158788414 9 5.155094935258e+02 -2.579921177702e+03 8.590596311215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.731086 -14.036030 -9.985654 -9.948709 -9.929656 -9.928372 -9.928347 -9.915797 -9.911866 -9.911848 -9.900132 -9.900108 -0.940361 -0.862945 -0.783529 -0.720698 -0.694793 -0.654579 -0.634555 -0.623216 -0.564924 -0.530659 -0.511084 -0.481430 -0.442970 -0.435049 -0.411399 -0.391314 -0.387282 -0.382777 -0.374806 -0.369789 -0.365751 -0.359519 -0.341848 -0.337532 -0.325453 -0.314316 -0.311019 -0.310812 -0.232320 -0.224732 -0.210320 -0.198817 -0.052221 -0.042699 -0.024543 0.069569 0.074348 0.089695 0.091320 0.098358 0.117354 0.124372 0.126461 0.134374 0.143383 0.145538 0.147622 0.156158 0.158783 0.172599 0.181371 0.189261 0.198578 0.204247 0.222224 0.233210 0.236811 0.242013 0.243411 0.260828 0.291004 0.294817 0.306629 0.307639 0.330729 0.340553 0.351367 0.364994 0.365090 0.376830 0.380358 0.391085 0.393144 0.399241 0.404266 0.410727 0.426883 0.439772 0.448951 0.449498 0.472367 0.486332 0.516051 0.527552 0.566458 0.581503 0.618104 0.631255 0.637873 0.658653 0.679525 0.728626 0.731273 0.751025 0.762717 0.815356 0.825350 0.825790 0.885190 0.918818 0.936293 0.938099 0.979975 0.992650 1.004704 1.053380 1.079723 1.085199 1.090093 1.105304 1.124049 1.154279 1.162012 1.179723 1.187149 1.202533 1.247427 1.262783 1.316966 1.428873 1.509443 1.658303 22.289534 22.438335 22.538309 22.555066 22.587610 22.624582 22.634547 22.680783 22.681643 22.794135 31.534448 41.543182 29.118128 22.045595 15.957408 15.955190 15.957758 15.954050 15.956396 15.955748 15.954574 15.955166 15.955618 15.955934 2.446714 2.070208 1.569475 1.498583 1.601779 1.478721 1.546840 1.511513 1.604931 1.451242 1.491769 1.256721 1.200029 1.197081 1.530421 1.124131 1.345391 1.070167 0.959190 1.261662 1.071047 1.187490 2.123244 1.178135 1.478097 1.038800 1.507988 1.505138 1.255365 1.180815 2.023543 2.266953 1.457273 1.439491 2.052510 1.247460 1.618899 0.997714 1.198424 1.474496 1.308305 1.236477 1.020598 1.300492 1.070350 1.150528 1.111848 1.121109 1.001980 1.265490 1.108098 1.361942 1.621653 1.866755 0.818384 1.251578 1.158437 1.131749 1.263585 1.280881 1.570483 1.389899 1.324005 1.906773 2.172153 1.772216 1.915947 1.945954 2.086948 1.643935 2.397014 1.369699 1.969683 1.869833 1.925186 1.763515 2.169967 2.482576 1.737484 1.890867 1.458588 2.423816 3.162833 2.298508 1.908848 1.933261 3.285339 2.000950 2.267098 2.709917 2.148351 2.505683 2.208223 2.462496 2.517319 2.620580 2.633899 2.556623 3.060233 3.016280 2.945269 2.847880 3.146565 3.002292 2.891300 2.718330 2.647992 2.671889 2.576178 2.681490 2.559837 2.611580 2.577351 2.914258 2.955142 2.646049 2.653155 2.580371 2.684777 3.112275 4.060005 5.062943 57.410934 57.396476 57.405092 57.397624 57.409974 57.402004 57.392376 57.396464 57.390276 57.385149 80.072342 105.846678 5.155094935258D+02 PT1072.100S 2018-03-25T12:47:30.000+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 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.232443 -0.216905 0.100605 0.409539 0.409516 -0.453863 -0.453858 -0.219150 -0.821915 -0.821931 -0.655437 -0.127171 0.242172 0.242168 0.231069 0.246345 0.241556 0.230208 0.241543 0.246345 0.230211 0.250792 0.230813 0.250645 0.199146 0.00000 -9.92837 -9.92835 -9.91580 -9.91187 -9.91185 -9.90013 -9.90011 -0.94036 -0.86295 -0.78353 -0.72070 -0.69479 -0.65458 -0.63455 -0.62322 -0.56492 -0.53066 -0.51108 -0.48143 -0.44297 -0.43505 -0.41140 -0.39131 -0.38728 -0.38278 -0.37481 -0.36979 -0.36575 -0.35952 -0.34185 -0.33753 -0.32545 -0.31432 -0.31102 -0.31081 -0.23232 -0.22473 -0.21032 -0.19882 -0.05222 -0.04270 -0.02454 0.06957 0.07435 0.08970 0.09132 0.09836 0.11735 0.12437 0.12646 0.13437 0.14338 0.14554 0.14762 0.15616 0.15878 0.17260 0.18137 0.18926 0.19858 0.20425 0.22222 0.23321 0.23681 0.24201 0.24341 0.26083 0.29100 0.29482 0.30663 0.30764 0.33073 0.34055 0.35137 0.36499 0.36509 0.37683 0.38036 0.39108 0.39314 0.39924 0.40427 0.41073 0.42688 0.43977 0.44895 0.44950 0.47237 0.48633 0.51605 0.52755 0.56646 0.58150 0.61810 0.63125 0.63787 0.65865 0.67952 0.72863 0.73127 0.75102 0.76272 0.81536 0.82535 0.82579 0.88519 0.91882 0.93629 0.93810 0.97997 0.99265 1.00470 1.05338 1.07972 1.08520 1.09009 1.10530 1.12405 1.15428 1.16201 1.17972 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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 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13254 0.85920 0.97428 0.86029 1.03696 1.02036 1.31376 0.22182 0.39165 0.45229 1.15918 0.83106 0.81248 0.76013 0.95078 1.18253 0.95226 0.04931 0.43066 0.07276 1.17436 0.81387 0.75071 0.42930 0.79413 0.93740 0.84243 -0.07346 -0.01015 0.23949 1.17443 0.81389 0.75946 0.38625 0.91832 0.90025 0.75105 -0.13810 -0.15423 0.20335 1.17443 0.81389 0.75946 0.38623 0.91836 0.90026 0.75104 -0.13809 -0.15427 0.20332 1.17439 0.81407 0.75195 0.55706 0.91159 0.93204 0.77125 0.08401 0.18069 0.25484 1.17439 0.81407 0.75195 0.55704 0.91159 0.93205 0.77126 0.08392 0.18078 0.25483 1.17442 0.81413 0.75704 0.52124 0.93917 0.91412 0.74896 0.14521 -0.03065 0.23811 1.17418 0.81430 0.72162 0.73402 0.92690 0.87927 0.92802 0.22696 0.16735 0.23191 1.17418 0.81430 0.72162 0.73411 0.92688 0.87933 0.92800 0.22708 0.16740 0.23178 1.17427 0.81437 0.73529 0.70521 0.93672 0.96266 0.78375 0.17535 0.24038 0.12056 1.17455 0.81426 0.79137 0.40154 0.86756 0.73090 0.90997 0.07024 0.18501 0.17393 0.51610 0.24725 0.51610 0.24726 0.51570 0.25513 0.50750 0.24454 0.50847 0.25107 0.51150 0.26218 0.50850 0.25107 0.50746 0.24457 0.51150 0.26216 0.50876 0.23862 0.51160 0.26132 0.50882 0.23897 0.51174 0.29786 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.263138 -0.201141 0.101921 0.385336 0.385372 -0.431883 -0.431863 -0.221751 -0.804530 -0.804676 -0.648558 -0.119331 0.236652 0.236644 0.229170 0.247961 0.240458 0.226311 0.240428 0.247970 0.226340 0.252620 0.227080 0.252208 0.190399 0.00000 -1.57748214e+00 -3.00742825e-03 -6.25424591e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0096 -0.0076 -1.5897 4.3132 -85.9484 -64.1365 -71.8660 -0.0342 -6.9500 0.0150 -11.9648 9.8471 2.1177 -0.0342 -6.9500 0.0150 -102.4789 -0.1296 1.8354 -7.6620 -0.1769 -17.5890 9.1145 -0.0349 2.1432 -0.0294 -1815.3194 -877.1507 -271.4399 -0.8293 -81.8628 -0.3749 -0.7232 15.2339 -0.7468 -391.9986 -337.5935 -204.4728 -0.3621 1.3630 -0.1310 0 -518.1587884 2.698E-9 2.49E-5 -8.8954994,7.3210652,1.5744342,-0.0253908,-5.1671872,0.0111197 C01 [X(C10H13N1O1)] -1.5774821 -0.0030074 -0.6254246 @ -0.000068875 0.000005273 -0.000010010 -0.000054719 0.000008208 -0.000114818 0.000041405 -0.000006166 0.000032750 -0.000014637 -0.000012517 0.000015578 -0.000017760 0.000013059 0.000001533 0.000000210 -0.000010033 -0.000005479 0.000000716 0.000009487 -0.000013919 -0.000002109 0.000000476 0.000021530 0.000019882 0.000026841 -0.000008942 0.000020793 -0.000026138 -0.000003763 0.000020493 -0.000008225 0.000050477 0.000112232 -0.000002266 0.000030166 0.000001680 0.000005778 0.000001516 0.000001756 -0.000005928 0.000001980 0.000001519 0.000000072 0.000001772 -0.000000509 -0.000003416 0.000003646 0.000000733 -0.000009661 0.000001265 -0.000009662 -0.000006863 0.000001682 -0.000004147 0.000004880 -0.000002337 0.000002545 0.000008617 0.000001063 -0.000008855 0.000006702 0.000003383 -0.000005214 0.000001403 0.000000224 -0.000005254 0.000003358 -0.000009984 -0.000008204 -0.000007394 -0.000009337 -0.000024018 0.000004454 0.000010026 150.11309999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000278416 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3347.inp" -scrdir="/scratch/" chk=000278416-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278416 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000029 0.027523 0.005927 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.079854e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.1932394047 146 340 146 44 44 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341216 0.000000 3.649397 1.452766 0.000000 4.480742 2.479852 1.423879 0.000000 4.484103 2.479878 1.423873 2.488375 0.000000 5.806003 3.766324 2.438487 1.417019 2.845608 0.000000 5.808572 3.766337 2.438487 2.845629 1.417003 2.447230 0.000000 6.365929 4.266260 2.813501 2.459088 2.459071 1.411799 1.411806 0.000000 4.401136 2.909405 2.559148 1.517782 3.877564 2.553035 4.363407 3.852630 0.000000 4.407959 2.909377 2.559090 3.877524 1.517768 4.363370 2.553029 3.852618 5.116474 0.000000 2.814267 1.480479 2.548305 3.404191 3.399295 4.663574 4.660024 5.177014 3.576035 3.566541 0.000000 1.264790 1.384671 2.466883 3.331054 3.335495 4.598901 4.602090 5.117239 3.508249 3.516683 2.464235 0.000000 6.580168 4.649791 3.433058 2.174082 3.941704 1.096102 3.439940 2.177724 2.752801 5.459467 5.479533 5.417760 0.000000 6.584159 4.649810 3.433059 3.941727 2.174075 3.439941 1.096104 2.177734 5.459505 2.752821 5.474209 5.422528 4.344403 0.000000 7.443370 5.361961 3.909203 3.449040 3.449024 2.176466 2.176473 1.095702 4.728207 4.728206 6.244492 6.188484 2.506549 2.506561 0.000000 3.791576 2.881614 2.881915 2.182459 4.233643 3.295329 4.878769 4.508929 1.105457 5.317993 3.725857 3.018379 3.532788 5.954618 5.412642 0.000000 4.354479 2.893914 2.889581 2.181822 4.239535 3.288429 4.879383 4.503916 1.105872 5.328413 3.074568 3.662078 3.522019 5.955955 5.405272 1.771803 0.000000 5.441029 3.998613 3.471922 2.171463 4.659308 2.644901 4.869131 4.054289 1.102939 6.013176 4.625029 4.559478 2.380613 5.944466 4.735770 1.787491 1.786363 0.000000 4.366286 2.897523 2.891432 4.240928 2.181870 4.879596 3.286946 4.502957 5.330564 1.105890 3.066431 3.674752 5.956171 3.519490 5.403776 5.590556 5.312348 6.283094 0.000000 3.795975 2.877896 2.879883 4.232081 2.182327 4.878386 3.296709 4.509764 5.315767 1.105452 3.712097 3.025114 5.954226 3.535267 5.414029 5.286295 5.584774 6.268141 1.771863 0.000000 5.447277 3.998569 3.471883 4.659305 2.171482 4.869156 2.644981 4.054363 6.013190 1.102938 4.616483 4.566908 5.944491 2.380743 4.735870 6.269319 6.282005 6.829295 1.786238 1.787608 0.000000 2.803699 2.135308 3.281282 3.816048 4.352337 5.159128 5.560972 5.895988 3.526392 4.630691 1.104982 2.767537 5.824997 6.448132 6.956383 3.553697 2.820864 4.520135 4.163491 4.679591 5.697985 0.000000 3.888932 2.112741 2.586961 3.284981 3.281131 4.349878 4.346961 4.792378 3.616434 3.609456 1.100982 3.369006 5.139141 5.134828 5.795564 4.073600 3.030022 4.549631 3.023295 4.063345 4.544365 1.804031 0.000000 2.812228 2.135827 3.277867 4.354110 3.805088 5.560169 5.148746 5.890063 4.639311 3.509013 1.105036 2.772367 6.449632 5.811776 6.950033 4.693413 4.172151 5.705867 2.805148 3.532059 4.502852 1.780341 1.803981 0.000000 2.095275 2.082339 2.562873 3.263250 3.271205 4.338586 4.344525 4.789414 3.584997 3.599541 3.430636 1.113436 5.126918 5.135770 5.796269 2.993097 4.050604 4.515116 4.067781 3.009111 4.528391 3.786901 4.194264 3.790220 0.000000 C10H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:9,10,11,8,6,7,12,4,5,3,2,1/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:25O1NC3C3C3C3C3C3CCCC3HHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s4;s5;s2;s1s2;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3921820 0.7551885 0.5663542 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= 4851 NPrTT= 24601 LenC2= 4662 LenP2D= 16405. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.05D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.898547310495 -517.800096837789 0.098450472707 -518.056990031375 -0.256893193586 -518.068588544667 -0.011598513292 -518.147184745554 -0.078596200887 -518.157949910832 -0.010765165277 -518.158803145250 -0.000853234419 -518.158889858005 -0.000086712754 -518.158895684688 -0.000005826683 -518.158782381802 0.000113302886 -518.158782566619 -0.000000184817 -518.158782635712 -0.000000069092 -518.158782711417 -0.000000075705 -518.158782748971 -0.000000037554 -518.158782749817 -0.000000000846 -518.158782749884 -0.000000000066 -518.158782749908 -0.000000000024 -518.158782750 17 5.155095341253e+02 -2.579921246151e+03 8.590596898712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 2.57D+02 8.99D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 7.10D+01 1.89D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 4.01D-01 6.78D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 1.84D-04 2.29D-03. 43 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 1.25D-08 1.55D-05. 6 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 6.12D-13 1.09D-07. 3 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 3.55D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.718 -0.008 120.876 0.988 0.010 75.341 274.926 -0.051 218.008 -3.844 0.023 123.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT940.800S 2018-03-25T12:51:45.000+02:00 -18.73109 -14.03603 -9.98565 -9.94871 -9.92966 -9.92837 -9.92834 -9.91580 -9.91186 -9.91184 -9.90013 -9.90011 -0.94036 -0.86295 -0.78353 -0.72070 -0.69479 -0.65458 -0.63455 -0.62321 -0.56492 -0.53066 -0.51108 -0.48143 -0.44297 -0.43505 -0.41140 -0.39131 -0.38728 -0.38278 -0.37481 -0.36979 -0.36575 -0.35952 -0.34185 -0.33753 -0.32545 -0.31431 -0.31102 -0.31081 -0.23232 -0.22473 -0.21032 -0.19882 -0.05222 -0.04270 -0.02454 0.06957 0.07435 0.08970 0.09132 0.09836 0.11736 0.12437 0.12646 0.13438 0.14338 0.14554 0.14762 0.15616 0.15879 0.17260 0.18137 0.18926 0.19859 0.20425 0.22223 0.23322 0.23682 0.24201 0.24342 0.26083 0.29101 0.29483 0.30664 0.30764 0.33073 0.34056 0.35137 0.36499 0.36509 0.37684 0.38036 0.39109 0.39315 0.39924 0.40427 0.41072 0.42689 0.43977 0.44896 0.44949 0.47237 0.48633 0.51605 0.52755 0.56646 0.58151 0.61811 0.63125 0.63787 0.65865 0.67952 0.72862 0.73128 0.75103 0.76272 0.81536 0.82535 0.82579 0.88519 0.91882 0.93629 0.93810 0.97997 0.99265 1.00472 1.05339 1.07973 1.08521 1.09010 1.10531 1.12405 1.15428 1.16201 1.17973 1.18715 1.20253 1.24743 1.26278 1.31697 1.42888 1.50944 1.65830 22.28954 22.43833 22.53831 22.55507 22.58761 22.62458 22.63455 22.68079 22.68165 22.79414 31.53445 41.54318 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C C C H H H H H H H H H H H H H -0.263139 -0.201150 0.101962 0.385356 0.385380 -0.431907 -0.431882 -0.221772 -0.804529 -0.804672 -0.648567 -0.119329 0.236658 0.236650 0.229173 0.247960 0.240455 0.226309 0.240426 0.247969 0.226339 0.252622 0.227079 0.252209 0.190400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.263139 -0.201150 0.101962 0.385356 0.385380 -0.195249 -0.195233 0.007401 -0.089803 -0.089938 0.083343 0.071071 0.00000 -1.56388633e+00 3.08055032e-03 6.58650838e-01 1.45717737e+02 -8.04289291e-03 1.20876219e+02 9.88264340e-01 9.79281171e-03 7.53414558e+01 -69.5052 -15.3223 -0.0007 -0.0003 -0.0003 6.0452 9.1914 25.3251 85.6488 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -69.3154 20.5599 85.6477 91.0908 103.9680 107.3579 163.8568 223.8307 236.8500 283.6562 288.8357 364.0680 382.8606 392.8902 484.1004 519.6076 547.4422 568.3834 572.6541 726.9822 759.6277 783.3356 805.1017 900.7539 915.8077 961.4739 966.3996 983.2846 986.7161 1039.1875 1043.8940 1045.3769 1086.4593 1109.2781 1119.6607 1179.2190 1248.7503 1257.7569 1277.8808 1313.9245 1363.7110 1370.0065 1401.6964 1403.1082 1425.6655 1443.3889 1452.1322 1456.2977 1465.7221 1467.9090 1480.5952 1485.3714 1487.5306 1598.2127 1599.0530 1620.4324 2938.0837 2982.9072 2983.5857 2986.3668 3059.8178 3060.2299 3065.8380 3091.2808 3091.7338 3117.9659 3123.4131 3133.6807 3157.5344 1.2201 2.3839 2.8156 2.5818 1.1672 1.1977 3.4089 2.8503 3.0678 3.1879 3.1575 3.4603 2.6861 5.3451 3.7017 3.0206 5.2045 3.4673 4.7339 5.2556 4.3351 1.2049 4.2730 1.3079 2.5763 1.5805 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