Gaussian 09 GINC-KIMIK2033 CBGUSER 000228131 EM64L-G09RevD.01 7-Jan-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 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11209.inp" -scrdir="/scratch/" chk=000228131.chk nprocshared=4 mem=7GB #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 000228131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 8 22 4 5 7 6 7 6 9 8 13 14 10 15 16 17 11 18 12 19 12 20 21 1.43 0.9791 1.4084 1.4692 1.4236 1.4112 1.3395 1.441 1.406 1.5396 1.115 1.1165 1.4078 1.0871 1.1104 1.1043 1.3853 1.084 1.3844 1.0888 1.4197 1.0896 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 6 2 2 6 2 2 2 8 8 13 3 3 4 2 2 3 1 1 1 5 5 16 4 4 11 6 6 12 9 9 12 10 10 11 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 7 7 7 6 9 9 8 13 14 13 14 14 4 10 10 3 15 15 5 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 110.9954 126.859 106.9251 126.2148 106.3399 105.2523 133.2243 121.523 111.3993 109.4423 109.1666 109.9988 110.0561 106.6574 109.7203 130.3105 119.9693 111.762 121.3725 126.8585 111.0216 102.6878 109.8467 112.2871 111.1518 109.528 117.0184 121.2828 121.6988 117.8798 119.7481 122.3721 121.9204 119.6919 118.3877 121.6891 119.8493 118.4616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 22 22 22 5 5 7 7 4 4 4 7 7 7 4 4 5 5 7 7 6 6 2 2 9 9 2 2 6 6 2 2 2 13 13 13 14 14 14 3 3 4 4 4 4 18 18 6 6 19 19 9 9 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 16 17 6 9 6 9 8 13 14 8 13 14 3 15 3 15 4 10 2 15 3 10 3 10 11 18 11 18 1 16 17 1 16 17 1 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 -68.0553 171.7475 55.2902 -179.4237 0.3282 0.2153 179.9671 -135.1887 -13.3273 103.0649 45.2395 167.1008 -76.507 -0.1977 178.9069 179.4443 -1.4511 0.054 -179.986 0.0877 -178.9569 -0.1713 179.8639 -179.9592 0.076 -179.8312 0.1553 -0.112 179.8744 -73.3321 40.9862 164.0746 165.1296 -80.5521 42.5363 47.8969 162.2152 -74.6964 -179.9585 0.0378 -0.002 179.9943 0.0789 -179.9421 -179.9075 0.0715 -0.0313 179.9809 179.9725 -0.0153 -0.008 179.9799 -179.9872 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 132 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= 4041 LenP2D= 14372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.28D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00349 0.00588 0.01018 0.01744 0.01766 0.01971 0.02037 0.02057 0.02072 0.02156 0.02175 0.02329 0.03388 0.04291 0.04899 0.05222 0.05507 0.05834 0.09589 0.11764 0.13151 0.13825 0.14099 0.15998 0.16000 0.16004 0.16076 0.17296 0.21827 0.22010 0.22601 0.23294 0.24552 0.24727 0.25400 0.28697 0.31107 0.31837 0.32530 0.32541 0.33048 0.34352 0.34879 0.34955 0.35054 0.35150 0.35341 0.35942 0.37317 0.40705 0.41572 0.41887 0.43089 0.44454 0.46874 0.47783 0.50165 0.52241 0.54695 RFO step: Lambda=-2.44545448D-08. 1 2 0.00035656 0.00000021 0.00000022 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 D49 D50 D51 D52 D53 D54 2.77793 1.87181 2.66087 2.77784 2.66245 2.67599 2.53569 2.71654 2.66762 2.90880 2.09181 2.09905 2.67109 2.05581 2.08228 2.09759 2.66739 2.07067 2.66480 2.06792 2.69534 2.07072 2.07015 1.91279 2.18623 1.85858 2.23743 1.82922 1.83637 2.31195 2.13486 1.98576 1.87859 1.92292 1.88622 1.91530 1.87088 1.92409 2.26550 2.09359 1.97642 2.11239 2.19436 1.98068 1.82763 1.93456 1.92609 1.89566 1.89729 2.03840 2.13938 2.10539 2.06040 2.09767 2.12511 2.12138 2.08121 2.08059 2.11773 2.08745 2.07801 -1.15789 3.02366 0.98071 -3.11089 0.03475 -0.01296 3.13268 -2.61107 -0.52157 1.51291 0.58382 2.67331 -1.57539 0.01406 -3.13424 3.11028 -0.03802 -0.00025 3.14034 -0.00849 3.14018 0.00850 -3.13221 -3.13663 0.00586 3.13081 -0.01600 -0.00616 3.13022 -1.18115 0.86385 2.94207 3.01688 -1.22131 0.85691 0.98219 3.02719 -1.17778 3.14066 -0.00034 -0.00202 3.14017 0.00294 -3.14128 -3.13354 0.00542 -0.00109 -3.14099 3.13990 -0.00001 0.00062 3.14053 -3.13835 0.00157 0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00007 0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00011 -0.00007 -0.00004 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00005 -0.00003 -0.00004 0.00002 -0.00002 0.00003 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00112 0.00117 0.00116 0.00003 -0.00009 0.00022 0.00010 0.00071 0.00086 0.00082 0.00048 0.00064 0.00059 -0.00016 -0.00035 0.00003 -0.00016 0.00011 0.00001 0.00003 0.00023 -0.00021 -0.00012 -0.00011 -0.00002 0.00021 0.00012 0.00008 -0.00001 -0.00021 -0.00028 -0.00024 -0.00032 -0.00039 -0.00036 -0.00030 -0.00037 -0.00033 0.00005 0.00008 -0.00006 -0.00002 -0.00007 -0.00007 0.00002 0.00002 0.00007 0.00003 0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00018 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00009 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00009 -0.00002 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00005 -0.00001 0.00006 -0.00006 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00002 -0.00002 -0.00013 0.00007 0.00010 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00054 0.00048 0.00056 0.00057 0.00067 -0.00007 0.00002 -0.00060 -0.00065 -0.00072 0.00019 0.00014 0.00007 0.00010 0.00033 -0.00057 -0.00035 0.00004 -0.00002 -0.00009 -0.00032 0.00002 0.00007 -0.00006 -0.00001 -0.00019 -0.00005 -0.00009 0.00006 -0.00019 -0.00019 -0.00009 -0.00012 -0.00011 -0.00002 -0.00008 -0.00007 0.00002 0.00016 -0.00001 0.00010 -0.00007 0.00009 0.00006 -0.00005 -0.00008 -0.00010 -0.00006 0.00008 0.00011 0.00000 -0.00003 0.00003 -0.00001 0.00025 0.00000 0.00005 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00002 -0.00010 -0.00001 0.00005 -0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00010 0.00000 -0.00010 0.00001 0.00001 -0.00002 0.00005 0.00006 -0.00011 -0.00005 -0.00006 -0.00011 0.00005 0.00014 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00003 0.00165 0.00165 0.00171 0.00060 0.00058 0.00014 0.00012 0.00011 0.00022 0.00009 0.00067 0.00078 0.00066 -0.00006 -0.00003 -0.00054 -0.00051 0.00015 -0.00001 -0.00006 -0.00009 -0.00019 -0.00005 -0.00017 -0.00003 0.00002 0.00007 0.00000 0.00005 -0.00040 -0.00047 -0.00033 -0.00044 -0.00051 -0.00037 -0.00038 -0.00044 -0.00031 0.00021 0.00007 0.00005 -0.00010 0.00002 -0.00001 -0.00004 -0.00006 -0.00003 -0.00004 0.00011 0.00011 0.00000 0.00001 0.00002 0.00003 2.77818 1.87182 2.66092 2.77785 2.66241 2.67601 2.53569 2.71656 2.66760 2.90870 2.09180 2.09911 2.67108 2.05580 2.08228 2.09755 2.66742 2.07067 2.66482 2.06792 2.69531 2.07071 2.07015 1.91273 2.18617 1.85856 2.23749 1.82919 1.83636 2.31195 2.13487 1.98576 1.87856 1.92294 1.88632 1.91529 1.87078 1.92410 2.26551 2.09357 1.97646 2.11246 2.19425 1.98063 1.82758 1.93446 1.92614 1.89579 1.89730 2.03841 2.13939 2.10538 2.06040 2.09769 2.12509 2.12137 2.08119 2.08063 2.11773 2.08741 2.07804 -1.15624 3.02531 0.98242 -3.11028 0.03534 -0.01282 3.13280 -2.61096 -0.52136 1.51301 0.58449 2.67409 -1.57473 0.01400 -3.13427 3.10974 -0.03853 -0.00010 3.14033 -0.00855 3.14009 0.00831 -3.13225 -3.13679 0.00583 3.13084 -0.01592 -0.00616 3.13027 -1.18155 0.86338 2.94174 3.01644 -1.22182 0.85654 0.98181 3.02674 -1.17809 3.14087 -0.00026 -0.00198 3.14008 0.00296 -3.14128 -3.13358 0.00537 -0.00112 -3.14103 3.14001 0.00010 0.00062 3.14054 -3.13832 0.00159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.001820 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.359451e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 8 22 4 5 7 6 7 6 9 8 13 14 10 15 16 17 11 18 12 19 12 20 21 1.47 0.9905 1.4081 1.47 1.4089 1.4161 1.3418 1.4375 1.4116 1.5393 1.1069 1.1108 1.4135 1.0879 1.1019 1.11 1.4115 1.0958 1.4102 1.0943 1.4263 1.0958 1.0955 -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 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 8 4 4 5 6 2 2 6 2 2 2 8 8 13 3 3 4 2 2 3 1 1 1 5 5 16 4 4 11 6 6 12 9 9 12 10 10 11 1 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 22 5 7 7 7 6 9 9 8 13 14 13 14 14 4 10 10 3 15 15 5 16 17 16 17 17 11 18 18 12 19 19 12 20 20 11 21 21 109.5949 125.2617 106.4885 128.1953 104.8064 105.2161 132.4651 122.3184 113.7754 107.6351 110.175 108.0723 109.7385 107.1934 110.2424 129.8036 119.954 113.2403 121.0311 125.7273 113.4845 104.7157 110.8422 110.3567 108.6131 108.7064 116.7918 122.5773 120.6302 118.052 120.1879 121.7601 121.546 119.2447 119.2091 121.3368 119.6019 119.0612 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 22 22 22 5 5 7 7 4 4 4 7 7 7 4 4 5 5 7 7 6 6 2 2 9 9 2 2 6 6 2 2 2 13 13 13 14 14 14 3 3 4 4 4 4 18 18 6 6 19 19 9 9 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 8 8 8 4 4 4 4 5 5 5 5 5 5 7 7 7 7 6 6 7 7 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 16 17 6 9 6 9 8 13 14 8 13 14 3 15 3 15 4 10 2 15 3 10 3 10 11 18 11 18 1 16 17 1 16 17 1 16 17 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 -66.3424 173.2427 56.1905 -178.2406 1.9912 -0.7427 179.4891 -149.603 -29.884 86.6836 33.4502 153.1692 -90.2632 0.8057 -179.579 178.2061 -2.1786 -0.0146 179.928 -0.4867 179.9193 0.487 -179.4621 -179.7154 0.3355 179.3825 -0.9165 -0.3528 179.3482 -67.6746 49.4951 168.5683 172.8544 -69.9759 49.0973 56.2753 173.445 -67.4818 179.9463 -0.0192 -0.1158 179.9186 0.1686 -179.9819 -179.5387 0.3108 -0.0622 -179.9655 179.9027 -0.0005 0.0355 179.9392 -179.8141 -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|-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 0 152.10909999999996 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AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104085 0.000000 4.381436 2.297273 0.000000 4.511817 1.408074 2.341028 0.000000 2.516688 1.469972 3.716101 2.556045 0.000000 5.104342 2.260905 1.416075 1.437533 3.692025 0.000000 3.059485 1.408906 1.341827 2.256948 2.589803 2.185621 0.000000 1.470016 2.520829 4.354655 3.811807 1.539269 4.708208 3.062565 0.000000 5.547713 2.580576 3.681365 1.411646 3.213933 2.495807 3.653258 4.610156 0.000000 6.517101 3.603912 2.562396 2.468507 4.969029 1.413481 3.574285 6.064509 2.898171 0.000000 6.847555 3.778252 4.215026 2.404465 4.600825 2.816802 4.584666 5.967653 1.411525 2.472837 0.000000 7.256743 4.171444 3.786708 2.794404 5.314838 2.420985 4.555270 6.577732 2.476567 1.410151 1.426310 0.000000 3.440065 2.090941 4.352503 2.680783 1.106936 4.016855 3.404006 2.156803 2.867229 5.124391 4.262284 5.201427 0.000000 2.756209 2.126240 4.213868 3.062284 1.110771 4.180943 3.121739 2.181293 3.585112 5.409394 4.942108 5.701972 1.784945 0.000000 2.373651 2.179167 2.165360 3.289832 2.887563 3.247023 1.087887 2.843764 4.653110 4.606989 5.654940 5.637553 3.852303 3.341348 0.000000 2.048915 2.719893 4.238113 3.891576 2.182556 4.635651 3.071279 1.101893 4.738498 5.946065 6.004247 6.512547 2.562177 3.096107 2.872310 0.000000 2.134048 3.445476 5.430390 4.624812 2.166132 5.670297 4.148789 1.109998 5.190708 6.984351 6.584549 7.356428 2.401717 2.550338 3.932307 1.797445 0.000000 5.560522 2.954582 4.544864 2.204344 3.062500 3.499375 4.248530 4.463222 1.095751 3.993807 2.183832 3.469207 2.421327 3.333968 5.132019 4.703830 4.819932 0.000000 7.153643 4.439402 2.873757 3.463049 5.868305 2.179671 4.108426 6.851632 3.992450 1.094298 3.472525 2.193285 6.116043 6.306822 5.036459 6.673480 7.831273 5.088098 0.000000 7.716553 4.717727 5.310162 3.403572 5.347996 3.912294 5.631713 6.737829 2.168961 3.453886 1.095776 2.181854 4.844756 5.625176 6.687950 6.800854 7.234021 2.505176 4.365613 0.000000 8.345289 5.265425 4.712854 3.889586 6.401703 3.418061 5.590370 7.666995 3.455586 2.171349 2.179994 1.095478 6.245745 6.766749 6.662854 7.574672 8.434852 4.356091 2.527378 2.493169 0.000000 0.990521 3.515194 4.885895 4.883452 2.764373 5.547496 3.581591 2.029464 5.833528 6.944499 7.154554 7.628268 3.704219 2.594793 2.951012 2.883921 2.386847 5.763595 7.607062 7.981363 8.715302 0.000000 2.3566696 0.5777878 0.4724025 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 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 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 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= 4035 LenP2D= 14322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.98D-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 -532.780681145013 -532.774065119185 0.006616025828 -532.929525677570 -0.155460558386 -532.954816044451 -0.025290366880 -532.971430146335 -0.016614101884 -532.973465114106 -0.002034967771 -532.973550547470 -0.000085433365 -532.973564443124 -0.000013895653 -532.973497245786 0.000067197338 -532.973497306571 -0.000000060785 -532.973497395789 -0.000000089218 -532.973497444815 -0.000000049026 -532.973497457656 -0.000000012841 -532.973497458300 -0.000000000644 -532.973497458409 -0.000000000109 -532.973497458420 -0.000000000011 -532.973497458 16 5.306691948664e+02 -2.568541089352e+03 8.415604756997e+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. 1.16215395e+00 1.69605282e+00 8.73989881e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011133390 -0.024621391 -0.003509237 0.000283074 -0.003278466 -0.001956415 -0.000510181 -0.008622505 -0.002733217 0.002998239 -0.010057723 -0.001308715 -0.003742064 0.006612694 0.001120266 0.012890347 0.002636070 0.001815580 -0.010279057 0.012168831 0.003765906 -0.004838524 0.008677177 -0.006844791 0.018026315 -0.000733765 0.001456278 0.007434194 -0.015551080 -0.003692243 -0.016496618 0.003643778 -0.000735373 -0.011524301 0.011611684 0.002135810 -0.000550695 -0.006439777 -0.001758868 0.001291174 0.002085108 -0.003757903 -0.000231713 -0.000153342 -0.000241955 -0.003075124 0.007228517 0.006007112 -0.001299773 0.006358922 0.000169734 0.002311381 0.007831208 0.002561611 -0.002210383 -0.002963054 -0.001027153 -0.001678075 0.003896080 0.000898085 -0.004539021 -0.000109259 -0.000408934 0.004607415 -0.000219705 0.008044422 0.024621391 0.006979471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.978178308382 -532.978189333866 -0.000011025484 -532.978188415514 0.000000918352 -532.978189784625 -0.000001369111 -532.978189807528 -0.000000022903 -532.978189816594 -0.000000009066 -532.978189816729 -0.000000000135 -532.978189816742 -0.000000000013 -532.978189816743 -0.000000000001 -532.978189817 9 5.304164994617e+02 -2.560367296656e+03 8.375985639335e+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. (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 -18.783860 -14.057085 -13.982587 -9.973703 -9.966009 -9.951373 -9.940601 -9.922168 -9.912159 -9.905206 -9.901038 -9.899945 -0.952413 -0.932498 -0.818684 -0.764590 -0.710635 -0.668774 -0.664197 -0.609320 -0.568833 -0.540982 -0.522923 -0.490637 -0.460091 -0.453142 -0.433558 -0.425647 -0.407404 -0.393265 -0.387562 -0.377853 -0.364972 -0.356413 -0.321386 -0.310797 -0.300822 -0.296779 -0.262751 -0.245482 -0.210230 -0.205101 -0.197169 -0.049367 -0.016026 0.007793 0.019515 0.066141 0.080971 0.086060 0.100346 0.112362 0.116694 0.128302 0.135814 0.145212 0.156561 0.160635 0.165097 0.173055 0.191366 0.204867 0.218426 0.227251 0.247130 0.248889 0.265073 0.278109 0.281371 0.291507 0.297428 0.312151 0.320501 0.336233 0.339398 0.346124 0.363934 0.366260 0.377346 0.379001 0.381698 0.397873 0.409477 0.419832 0.435512 0.439114 0.443997 0.464839 0.494684 0.510820 0.520738 0.543667 0.591040 0.594647 0.615924 0.625271 0.634542 0.637096 0.675562 0.678761 0.696699 0.718589 0.766297 0.802602 0.819364 0.863921 0.876056 0.913435 0.928925 0.934890 0.956419 0.958014 0.977638 0.997724 1.055154 1.076297 1.084318 1.103170 1.153309 1.167637 1.214756 1.253797 1.275136 1.296108 1.447448 1.459073 1.493458 1.620207 22.298507 22.457705 22.495768 22.547839 22.578959 22.584381 22.655894 22.678400 22.776545 31.503560 31.567120 41.447518 29.119121 22.045026 22.046985 15.959839 15.957865 15.954933 15.953576 15.953233 15.955553 15.956612 15.955153 15.956642 2.465855 1.868505 1.954805 1.548873 1.693078 1.680315 1.715540 1.641129 1.526527 1.582992 1.476808 1.384418 1.297578 1.560690 1.286321 1.277438 1.334399 1.355392 1.322718 1.398583 1.519186 1.173417 1.456397 1.452912 2.019439 1.109841 1.424697 2.198338 1.932421 1.280280 1.454820 1.489451 1.572092 1.677750 1.545606 1.595851 1.257563 1.555999 1.433157 1.401459 1.753753 1.460236 1.208602 1.273331 1.312184 1.344341 1.503187 1.596488 1.598690 1.790322 1.146377 1.370056 1.263079 1.389929 1.578803 1.442122 1.583785 1.454819 1.916011 1.774574 1.683556 1.435071 2.027771 1.654801 1.704111 1.705461 2.145382 1.607310 1.589448 1.940243 1.744088 1.583321 1.762254 2.391901 2.259228 2.276229 1.711710 1.961954 1.946763 2.652456 2.233977 2.142319 2.146086 3.009372 2.217906 2.471728 2.139484 2.268137 2.437222 2.613327 2.732980 2.708400 3.057846 2.920263 2.521550 2.924567 2.909561 2.938069 2.794411 2.527195 2.962971 2.931402 2.713563 2.658518 2.636126 2.879322 2.878472 2.673667 2.647210 2.777974 2.828678 2.734067 2.979966 3.944697 4.094061 4.720027 57.409858 57.408556 57.402822 57.402073 57.401869 57.388033 57.396567 57.396390 57.381893 80.072031 80.068248 105.852773 5.304164994617D+02 PT1288.400S Sun Jan 7 02:13:23 2018 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 O N N C C C C C C C C C H H H H H H H H H H -0.427486 -0.204937 -0.076746 0.299942 -0.394593 -0.005334 -0.222577 -0.330940 -0.353338 -0.311745 -0.219395 -0.228416 0.214678 0.228732 0.300767 0.242413 0.210492 0.230128 0.252016 0.224510 0.228205 0.343624 0.00000 -9.95137 -9.94060 -9.92217 -9.91216 -9.90521 -9.90104 -9.89994 -0.95241 -0.93250 -0.81868 -0.76459 -0.71064 -0.66877 -0.66420 -0.60932 -0.56883 -0.54098 -0.52292 -0.49064 -0.46009 -0.45314 -0.43356 -0.42565 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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 -18.78386 -14.05709 -13.98259 -9.97370 -9.96601 -9.95137 -9.94060 -9.92217 -9.91216 -9.90521 -9.90104 -9.89994 -0.95241 -0.93250 -0.81868 -0.76459 -0.71064 -0.66877 -0.66420 -0.60932 -0.56883 -0.54098 -0.52292 -0.49064 -0.46009 -0.45314 -0.43356 -0.42565 -0.40740 -0.39327 -0.38756 -0.37785 -0.36497 -0.35641 -0.32139 -0.31080 -0.30082 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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 O 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 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 1.13237 0.85950 0.94711 0.90985 1.26648 1.09096 1.07688 0.47733 0.37465 0.30341 1.15920 0.83101 0.82683 0.70797 0.96696 0.99225 1.12715 0.08405 0.10851 0.39364 1.15985 0.83022 0.89096 0.77766 0.90671 1.09444 0.89571 -0.06523 0.28805 0.30029 1.17432 0.81397 0.76127 0.31127 0.80750 0.94794 0.84620 -0.07933 -0.07435 0.18521 1.17429 0.81427 0.73513 0.62189 0.83582 0.88157 0.93058 0.06046 0.15550 0.16853 1.17435 0.81396 0.76268 0.39734 0.92929 0.84513 0.82348 -0.06449 0.09894 0.22136 1.17444 0.81414 0.78238 0.45618 0.96211 0.79958 0.80095 0.10821 0.12250 0.21025 1.17441 0.81426 0.74299 0.62001 0.86691 0.77550 0.94189 0.12536 0.08188 0.19001 1.17433 0.81415 0.74741 0.51642 0.91754 0.90424 0.80861 0.08171 0.13346 0.25298 1.17439 0.81410 0.75382 0.54396 0.91335 0.92738 0.77176 0.07234 0.11168 0.22657 1.17442 0.81417 0.75407 0.52896 0.90761 0.91537 0.77712 0.00785 0.10480 0.23784 1.17441 0.81419 0.75320 0.52364 0.93501 0.89048 0.78059 0.14550 -0.01943 0.23351 0.51070 0.26941 0.51093 0.25923 0.50664 0.19110 0.51256 0.24798 0.51353 0.27549 0.51502 0.25874 0.51272 0.23921 0.51597 0.26283 0.51585 0.25935 0.48829 0.16806 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 O N N C C C C C C C C C H H H H H H H H H H -0.438539 -0.197571 -0.078661 0.305995 -0.378044 -0.002034 -0.230748 -0.333238 -0.350868 -0.309348 -0.222215 -0.231103 0.219890 0.229839 0.302257 0.239456 0.210975 0.226237 0.248075 0.221196 0.224801 0.343647 0.00000 1.07321841e+00 1.76939428e+00 8.61153622e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7278 4.4974 2.1888 5.6972 -58.9805 -72.6665 -71.7232 4.8784 6.5310 -0.8072 8.8096 -4.8764 -3.9331 4.8784 6.5310 -0.8072 -19.6657 19.6259 2.6231 -2.2927 15.0174 27.8429 13.7385 -2.0238 9.2030 -8.2997 -2132.1643 -625.4148 -141.2016 108.0842 155.8144 30.1379 -64.6263 22.5073 -72.3360 -444.4238 -390.1567 -132.1341 -28.9128 1.9567 14.5614 0 -532.9781898 4.986E-9 1.818E-5 6.5496924,-3.6254932,-2.9241992,3.6270057,4.8556614,-0.6001525 C01 [X(C9H10N2O1)] 1.0732184 1.7693943 0.8611536 @ 0.000057718 -0.000046304 0.000022651 0.000009234 -0.000000012 -0.000023320 0.000007561 0.000008648 -0.000015201 0.000010608 0.000007460 0.000000352 0.000024724 -0.000005504 -0.000003646 0.000006861 -0.000029329 0.000016259 -0.000014620 -0.000000805 -0.000010431 -0.000062432 0.000084589 0.000002256 -0.000007245 0.000003603 -0.000003635 0.000001156 -0.000002791 0.000006948 -0.000003680 0.000000549 0.000004913 -0.000001731 -0.000001776 -0.000002286 -0.000005750 0.000003609 0.000011612 -0.000001224 0.000002118 0.000013239 -0.000009467 0.000000176 -0.000007723 -0.000003220 0.000008367 -0.000002732 -0.000003263 -0.000007871 -0.000009796 0.000004497 -0.000003722 0.000004605 0.000002498 -0.000002039 -0.000008395 -0.000002679 -0.000006772 0.000009547 -0.000000161 -0.000005097 0.000002073 -0.000009385 -0.000007097 -0.000007291 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000228131 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11876.inp" -scrdir="/scratch/" chk=000228131-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 000228131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 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| 0.000140 0.000041 0.011581 0.004410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.770055e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 659.3740544917 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.104085 0.000000 4.381436 2.297273 0.000000 4.511816 1.408074 2.341028 0.000000 2.516687 1.469973 3.716101 2.556045 0.000000 5.104342 2.260904 1.416075 1.437533 3.692026 0.000000 3.059485 1.408906 1.341827 2.256948 2.589804 2.185621 0.000000 1.470016 2.520830 4.354656 3.811808 1.539269 4.708209 3.062566 0.000000 5.547712 2.580576 3.681365 1.411646 3.213933 2.495808 3.653259 4.610156 0.000000 6.517100 3.603911 2.562396 2.468506 4.969029 1.413481 3.574284 6.064510 2.898171 0.000000 6.847554 3.778252 4.215026 2.404464 4.600825 2.816802 4.584666 5.967653 1.411524 2.472837 0.000000 7.256743 4.171444 3.786708 2.794404 5.314838 2.420986 4.555270 6.577732 2.476567 1.410151 1.426310 0.000000 3.440065 2.090941 4.352503 2.680783 1.106937 4.016855 3.404006 2.156804 2.867229 5.124391 4.262283 5.201427 0.000000 2.756208 2.126240 4.213868 3.062284 1.110771 4.180943 3.121739 2.181293 3.585112 5.409394 4.942108 5.701972 1.784945 0.000000 2.373651 2.179168 2.165360 3.289833 2.887563 3.247024 1.087888 2.843764 4.653111 4.606990 5.654940 5.637554 3.852304 3.341347 0.000000 2.048914 2.719893 4.238113 3.891575 2.182555 4.635651 3.071279 1.101893 4.738498 5.946065 6.004247 6.512547 2.562177 3.096106 2.872310 0.000000 2.134047 3.445477 5.430390 4.624812 2.166132 5.670297 4.148789 1.109998 5.190708 6.984350 6.584549 7.356428 2.401717 2.550339 3.932307 1.797445 0.000000 5.560522 2.954582 4.544864 2.204345 3.062501 3.499375 4.248530 4.463222 1.095751 3.993807 2.183832 3.469206 2.421327 3.333968 5.132019 4.703830 4.819933 0.000000 7.153643 4.439402 2.873757 3.463049 5.868305 2.179671 4.108426 6.851633 3.992450 1.094298 3.472524 2.193285 6.116044 6.306821 5.036460 6.673480 7.831273 5.088098 0.000000 7.716553 4.717726 5.310162 3.403572 5.347996 3.912294 5.631713 6.737830 2.168961 3.453885 1.095776 2.181853 4.844756 5.625176 6.687950 6.800854 7.234021 2.505176 4.365612 0.000000 8.345288 5.265424 4.712854 3.889586 6.401703 3.418061 5.590370 7.666995 3.455586 2.171348 2.179994 1.095478 6.245745 6.766749 6.662854 7.574672 8.434852 4.356091 2.527378 2.493169 0.000000 0.990521 3.515195 4.885896 4.883452 2.764373 5.547496 3.581592 2.029465 5.833528 6.944500 7.154554 7.628268 3.704219 2.594792 2.951013 2.883921 2.386848 5.763595 7.607062 7.981364 8.715302 0.000000 C9H10N2O 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 0 152.10909999999996 AuxInfo=1/0/N:12,11,10,9,5,8,7,6,4,3,2,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.2/rA:22ONN2C3CC3C3CC3C3C3C3HHHHHHHHHH/rB:;;s2;s2;s3s4;s2s3;s1s5;s4;s6;s9;s10s11;s5;s5;s7;s8;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.3566694 0.5777879 0.4724025 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= 4035 LenP2D= 14322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.98D-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 -532.796330005666 -532.787524490226 0.008805515439 -532.936409117346 -0.148884627120 -532.958486808528 -0.022077691182 -532.975993137130 -0.017506328601 -532.978130226309 -0.002137089179 -532.978200539380 -0.000070313071 -532.978216427484 -0.000015888104 -532.978217445859 -0.000001018374 -532.978171021266 0.000046424592 -532.978171209770 -0.000000188504 -532.978171175832 0.000000033938 -532.978171253391 -0.000000077559 -532.978171261113 -0.000000007722 -532.978171261310 -0.000000000197 -532.978171261356 -0.000000000046 -532.978171261359 -0.000000000003 -532.978171261 17 5.304166273587e+02 -2.560367509817e+03 8.375986567049e+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=50121518. 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= 3.14D+02 9.73D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 7.69D+01 1.64D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 4.84D-01 9.55D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 2.25D-04 1.42D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 3.99D-08 3.09D-05. 7 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 5.06D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 9.78D-16 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.857 5.219 115.075 -4.261 1.488 57.613 287.400 14.153 248.191 -10.761 5.297 89.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT758.700S Sun Jan 7 02:16:44 2018 -18.78384 -14.05708 -13.98259 -9.97370 -9.96600 -9.95138 -9.94060 -9.92217 -9.91216 -9.90521 -9.90104 -9.89995 -0.95240 -0.93250 -0.81869 -0.76459 -0.71063 -0.66877 -0.66420 -0.60932 -0.56883 -0.54098 -0.52292 -0.49064 -0.46009 -0.45314 -0.43356 -0.42565 -0.40740 -0.39327 -0.38756 -0.37785 -0.36497 -0.35642 -0.32139 -0.31080 -0.30081 -0.29678 -0.26275 -0.24547 -0.21023 -0.20510 -0.19717 -0.04937 -0.01603 0.00779 0.01952 0.06614 0.08097 0.08606 0.10035 0.11236 0.11669 0.12830 0.13581 0.14521 0.15656 0.16064 0.16510 0.17305 0.19137 0.20486 0.21840 0.22725 0.24713 0.24890 0.26507 0.27812 0.28137 0.29152 0.29742 0.31217 0.32050 0.33623 0.33940 0.34606 0.36394 0.36623 0.37733 0.37900 0.38168 0.39784 0.40945 0.41985 0.43550 0.43910 0.44400 0.46486 0.49469 0.51083 0.52075 0.54368 0.59105 0.59465 0.61591 0.62527 0.63454 0.63711 0.67556 0.67875 0.69671 0.71861 0.76632 0.80262 0.81938 0.86391 0.87609 0.91344 0.92893 0.93491 0.95643 0.95802 0.97764 0.99774 1.05515 1.07631 1.08431 1.10316 1.15332 1.16764 1.21476 1.25379 1.27514 1.29609 1.44744 1.45906 1.49345 1.62019 22.29851 22.45771 22.49577 22.54784 22.57896 22.58438 22.65589 22.67840 22.77654 31.50356 31.56711 41.44754 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 O N N C C C C C C C C C H H H H H H H H H H -0.438558 -0.197584 -0.078645 0.306072 -0.377998 -0.002054 -0.230780 -0.333203 -0.350872 -0.309391 -0.222213 -0.231096 0.219896 0.229832 0.302221 0.239437 0.210968 0.226257 0.248089 0.221193 0.224799 0.343630 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 N C C C C C C C C C -0.094928 -0.197584 -0.078645 0.306072 0.071730 -0.002054 0.071441 0.117202 -0.124615 -0.061302 -0.001020 -0.006297 0.00000 9.68029209e-01 -1.98359964e+00 -3.89642560e-01 1.55856945e+02 5.21890639e+00 1.15075072e+02 -4.26066333e+00 1.48784954e+00 5.76131713e+01 -18.4221 -6.6992 -0.0005 -0.0002 0.0005 5.7466 22.0548 106.5953 129.3807 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 18.6782 106.5735 129.3415 185.0667 221.7049 233.3414 299.4134 321.3658 416.3323 422.1405 490.6870 560.6138 566.0064 588.2591 623.9425 688.3682 750.4073 766.9277 768.4247 847.6662 850.5795 863.0093 871.3240 934.4124 943.4096 975.7555 997.6996 1007.4957 1036.1605 1078.3471 1108.4886 1158.2949 1167.2961 1176.1992 1200.7943 1253.0096 1275.7417 1303.8979 1324.5269 1339.3356 1377.2965 1380.9553 1401.5871 1440.7235 1453.0526 1458.7241 1469.9593 1471.6100 1588.7830 1624.6583 2956.5448 2977.5170 3031.4129 3095.4224 3126.3250 3138.8550 3155.5088 3171.0052 3235.8345 3564.9614 4.1487 2.9018 5.2955 3.5278 4.3467 3.5060 1.9836 1.4270 4.1627 2.8616 4.3804 4.4036 4.2250 3.6616 4.1344 4.4519 1.3338 4.4156 4.0813 1.8053 2.1912 5.1054 1.3969 1.3754 1.9748 1.3050 2.0020 2.0206 2.6370 3.3242 1.9647 1.2541 1.3283 1.4562 1.8956 1.9317 1.4586 1.6219 1.5772 3.0052 1.3913 1.2685 2.9401 2.4552 4.6392 1.0878 2.6752 1.3851 7.0358 7.7275 1.0646 1.0690 1.0956 1.0969 1.0855 1.0901 1.0953 1.0990 1.0994 1.0664 0.0009 0.0194 0.0522 0.0712 0.1259 0.1125 0.1048 0.0868 0.4251 0.3004 0.6214 0.8154 0.7975 0.7466 0.9483 1.2429 0.4425 1.5302 1.4199 0.7643 0.9340 2.2403 0.6249 0.7075 1.0355 0.7320 1.1741 1.2084 1.6681 2.2775 1.4224 0.9913 1.0664 1.1870 1.6104 1.7869 1.3987 1.6246 1.6303 3.1762 1.5550 1.4252 3.4029 3.0026 5.7711 1.3638 3.4058 1.7674 10.4638 12.0174 5.4831 5.5841 5.9318 6.1926 6.2512 6.3278 6.4254 6.5110 6.7820 7.9849 1.4926 6.6191 3.6980 0.7799 4.6852 7.6564 89.1357 100.1783 15.9067 13.8377 12.5536 4.8709 0.4945 2.7042 4.2282 1.2226 108.6282 6.8397 3.1128 4.8916 8.9681 8.8810 18.6447 4.2216 6.6974 0.1639 92.5036 6.4425 1.2338 11.4946 2.8095 0.4883 13.2785 11.2611 55.5658 67.6393 3.9236 33.4088 18.6445 2.4305 1.1358 24.8363 12.0977 74.0370 4.9169 6.3645 3.0685 17.3175 1.6840 6.2830 42.6172 76.2915 22.4347 21.0107 1.5274 16.0352 26.4479 19.3947 8.8453 7.4090 8 7 7 6 6 6 6 6 6 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