Gaussian 09 GINC-KIMIK2070 CBGUSER 000267514 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.11239999999998 0 1 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24542.inp" -scrdir="/scratch/" chk=000267514.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 000267514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 11 11 11 12 5 7 8 5 12 10 12 10 21 22 6 9 10 11 13 14 9 15 16 17 18 19 20 1.3923 1.4768 1.4196 1.3816 1.3515 1.3741 1.3778 1.3854 1.0045 1.0104 1.4416 1.4332 1.4235 1.526 1.1136 1.1194 1.3833 1.0748 1.0711 1.0999 1.0965 1.0964 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 7 5 10 10 10 21 1 1 2 5 5 9 1 1 1 11 11 13 1 1 9 6 6 8 3 3 4 7 7 7 17 17 18 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 8 8 12 12 21 22 22 2 6 6 9 10 10 11 13 14 13 14 14 9 15 15 8 16 16 4 6 6 17 18 19 18 19 19 3 20 20 125.9786 108.0101 125.7861 113.9821 118.2118 119.445 118.847 116.6725 127.8351 107.8268 124.3252 107.0576 115.9685 136.9728 111.4038 108.7588 108.2683 110.8486 110.1464 107.2867 109.4838 121.0148 129.499 107.599 125.5549 126.8457 117.3181 120.3192 122.3155 111.3089 110.9695 112.2266 107.2494 107.0652 107.7812 127.1811 117.3653 115.4528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 5 5 5 8 8 8 5 5 7 7 12 12 5 5 12 12 10 10 21 21 22 22 1 1 2 2 5 5 10 10 5 5 9 9 1 1 1 13 13 13 14 14 14 1 1 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 5 5 5 5 7 7 7 7 7 7 8 8 8 8 5 5 12 12 10 10 12 12 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 2 6 2 6 11 13 14 11 13 14 9 15 9 15 1 6 3 20 4 6 2 20 3 6 3 6 9 10 9 10 8 16 8 16 3 4 3 4 17 18 19 17 18 19 17 18 19 6 16 6 16 4.9632 -176.3143 179.7484 -1.5292 97.1607 -140.3712 -24.1018 -76.7226 45.7456 162.0149 1.4406 -179.0795 176.2384 -4.2817 178.5605 0.0332 -0.2615 -179.9168 176.2427 -1.3179 0.9198 -179.4192 164.4553 -18.0364 10.3703 -172.1214 1.0756 -179.232 179.8539 -0.4537 -0.1938 179.5825 -179.7885 -0.0122 1.1004 -176.335 -179.3306 3.234 -60.5728 -179.9371 59.4055 178.1698 58.8055 -61.8519 59.5881 -59.7761 179.5665 -0.7504 179.4771 179.8273 0.0548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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= 4068 LenP2D= 14428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.33D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00589 0.00708 0.01217 0.01653 0.01719 0.01792 0.01839 0.01872 0.01933 0.01960 0.02032 0.02155 0.03837 0.04204 0.05002 0.05305 0.05553 0.05701 0.09501 0.12815 0.13578 0.15994 0.16000 0.16000 0.16002 0.16025 0.16041 0.16354 0.21922 0.22475 0.23181 0.24684 0.24842 0.25029 0.25200 0.26047 0.30224 0.31841 0.32286 0.33523 0.33722 0.34103 0.34296 0.34971 0.35422 0.36722 0.37657 0.39957 0.40513 0.41218 0.44403 0.46118 0.46291 0.46673 0.47910 0.48632 0.48742 0.51850 0.53739 RFO step: Lambda=-5.28927228D-07. 1 2 0.00047003 0.00000038 0.00002500 0.00002500 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 2.63449 2.78615 2.65339 2.58381 2.57299 2.59465 2.58901 2.60404 1.91852 1.92360 2.71002 2.72848 2.70460 2.91559 2.08934 2.08542 2.64032 2.05751 2.05753 2.08485 2.08828 2.08747 2.06783 2.17479 1.88893 2.21849 1.96511 2.06306 2.12446 2.05830 2.10042 2.19317 1.88533 2.20467 1.87183 2.00631 2.40504 1.96642 1.89391 1.85832 1.93257 1.91993 1.88974 1.91914 2.10349 2.26052 1.85952 2.24056 2.18310 2.03679 2.09869 2.14771 1.92783 1.91996 1.94523 1.88955 1.89179 1.88805 2.22854 2.03351 2.02113 0.04258 -3.10430 3.13956 -0.00732 1.70309 -2.43368 -0.40300 -1.38536 0.76105 2.79174 0.00815 3.14074 3.10370 -0.04690 3.13452 -0.00083 0.00013 -3.14026 -3.13967 0.00210 -0.00081 3.13959 3.13793 -0.00384 -0.00023 3.14118 0.00390 -3.13420 3.14017 0.00206 0.00100 -3.13711 3.13789 -0.00023 -0.00262 3.13916 -3.13925 0.00253 -1.05320 -3.13811 1.05092 3.10534 1.02042 -1.07373 1.01722 -1.06770 3.12134 -0.00558 3.13269 -3.13711 0.00115 -0.00018 0.00003 -0.00001 -0.00008 -0.00006 -0.00008 0.00013 -0.00004 0.00011 0.00010 -0.00009 0.00017 0.00007 0.00000 -0.00003 -0.00006 0.00012 0.00010 0.00014 0.00004 0.00005 0.00007 -0.00006 0.00008 0.00002 -0.00010 0.00001 -0.00008 0.00002 -0.00001 -0.00001 -0.00011 0.00010 0.00001 -0.00003 0.00000 0.00003 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00010 -0.00009 0.00002 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00002 -0.00021 -0.00002 0.00007 0.00004 -0.00005 0.00006 0.00012 0.00009 0.00021 0.00012 -0.00011 0.00015 -0.00001 -0.00014 -0.00008 -0.00012 0.00002 0.00013 0.00019 0.00009 0.00008 0.00012 -0.00003 0.00011 0.00008 -0.00020 0.00015 -0.00003 -0.00008 -0.00010 -0.00028 0.00003 0.00002 -0.00006 0.00001 0.00001 -0.00001 0.00007 -0.00008 0.00001 0.00005 0.00007 -0.00013 -0.00008 -0.00012 0.00020 -0.00005 -0.00013 0.00018 0.00012 0.00005 -0.00018 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00012 0.00015 -0.00003 0.00044 0.00040 0.00039 0.00035 0.00010 0.00015 -0.00004 0.00015 0.00020 0.00001 -0.00071 -0.00029 -0.00075 -0.00033 -0.00020 -0.00016 0.00049 -0.00077 -0.00015 0.00031 -0.00059 0.00067 -0.00193 -0.00241 0.00150 0.00102 0.00012 -0.00001 0.00009 -0.00004 -0.00054 -0.00001 -0.00037 0.00016 -0.00003 0.00046 -0.00022 0.00028 0.00003 0.00003 0.00001 0.00005 0.00006 0.00004 0.00014 0.00014 0.00012 0.00077 0.00027 0.00030 -0.00020 -0.00028 0.00012 -0.00004 -0.00016 -0.00012 -0.00021 0.00021 -0.00015 0.00000 0.00010 -0.00012 0.00031 0.00016 0.00003 0.00002 -0.00002 0.00022 0.00010 0.00013 0.00001 0.00005 0.00008 -0.00012 0.00033 -0.00011 -0.00024 -0.00012 -0.00028 0.00003 -0.00001 -0.00002 -0.00031 0.00029 0.00002 -0.00012 0.00003 0.00009 0.00006 -0.00002 -0.00008 0.00007 0.00003 -0.00006 0.00012 -0.00058 0.00046 -0.00018 -0.00001 0.00019 -0.00014 0.00007 0.00007 0.00009 -0.00016 0.00002 0.00005 0.00006 -0.00006 0.00028 -0.00004 -0.00024 0.00041 0.00021 -0.00009 -0.00029 -0.00092 -0.00080 -0.00093 -0.00032 -0.00021 -0.00034 0.00006 0.00009 -0.00044 -0.00041 -0.00070 -0.00046 0.00057 0.00055 0.00044 -0.00049 -0.00012 -0.00010 0.00138 0.00234 -0.00050 0.00046 0.00041 0.00014 0.00021 -0.00007 -0.00037 0.00046 0.00000 0.00083 0.00056 -0.00043 0.00018 -0.00082 0.00014 0.00013 0.00030 0.00008 0.00006 0.00023 0.00010 0.00008 0.00025 0.00019 -0.00060 0.00017 -0.00063 -0.00049 0.00010 0.00003 -0.00012 -0.00017 -0.00015 0.00033 -0.00006 0.00020 0.00021 -0.00023 0.00045 0.00016 -0.00011 -0.00006 -0.00014 0.00024 0.00022 0.00032 0.00011 0.00012 0.00020 -0.00015 0.00044 -0.00002 -0.00045 0.00002 -0.00031 0.00010 0.00004 -0.00015 -0.00028 0.00031 -0.00003 -0.00011 0.00003 0.00008 0.00013 -0.00011 -0.00007 0.00013 0.00010 -0.00020 0.00004 -0.00070 0.00066 -0.00023 -0.00015 0.00037 -0.00002 0.00013 -0.00011 0.00006 -0.00014 0.00000 0.00005 0.00008 -0.00004 0.00016 0.00011 -0.00027 0.00085 0.00061 0.00029 0.00006 -0.00082 -0.00065 -0.00097 -0.00018 -0.00001 -0.00033 -0.00065 -0.00020 -0.00119 -0.00074 -0.00090 -0.00062 0.00107 -0.00022 0.00029 -0.00018 -0.00071 0.00057 -0.00056 -0.00007 0.00099 0.00148 0.00053 0.00012 0.00029 -0.00011 -0.00091 0.00045 -0.00036 0.00099 0.00053 0.00003 -0.00004 -0.00054 0.00017 0.00016 0.00031 0.00013 0.00012 0.00027 0.00023 0.00022 0.00037 0.00097 -0.00033 0.00047 -0.00083 2.63400 2.78625 2.65343 2.58368 2.57282 2.59450 2.58934 2.60398 1.91873 1.92382 2.70979 2.72894 2.70476 2.91548 2.08928 2.08528 2.64055 2.05774 2.05785 2.08496 2.08840 2.08767 2.06769 2.17524 1.88891 2.21804 1.96513 2.06274 2.12457 2.05833 2.10027 2.19288 1.88565 2.20464 1.87172 2.00634 2.40512 1.96655 1.89381 1.85824 1.93270 1.92003 1.88954 1.91918 2.10279 2.26118 1.85929 2.24041 2.18347 2.03677 2.09882 2.14760 1.92789 1.91982 1.94523 1.88960 1.89186 1.88801 2.22870 2.03362 2.02086 0.04343 -3.10369 3.13985 -0.00726 1.70228 -2.43433 -0.40397 -1.38553 0.76105 2.79141 0.00750 3.14054 3.10250 -0.04764 3.13362 -0.00145 0.00120 -3.14048 -3.13938 0.00191 -0.00151 3.14016 3.13737 -0.00392 0.00076 -3.14052 0.00443 -3.13408 3.14046 0.00195 0.00010 -3.13667 3.13753 0.00076 -0.00208 3.13919 -3.13929 0.00198 -1.05302 -3.13795 1.05124 3.10547 1.02054 -1.07346 1.01745 -1.06748 3.12171 -0.00461 3.13235 -3.13665 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000051 0.002618 0.000470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.715028e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 11 11 11 12 5 7 8 5 12 10 12 10 21 22 6 9 10 11 13 14 9 15 16 17 18 19 20 1.3941 1.4744 1.4041 1.3673 1.3616 1.373 1.37 1.378 1.0152 1.0179 1.4341 1.4439 1.4312 1.5429 1.1056 1.1036 1.3972 1.0888 1.0888 1.1033 1.1051 1.1046 1.0943 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 7 5 10 10 10 21 1 1 2 5 5 9 1 1 1 11 11 13 1 1 9 6 6 8 3 3 4 7 7 7 17 17 18 2 2 3 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 7 8 8 12 12 21 22 22 2 6 6 9 10 10 11 13 14 13 14 14 9 15 15 8 16 16 4 6 6 17 18 19 18 19 19 3 20 20 124.6065 108.2276 127.11 112.5924 118.2045 121.7228 117.9317 120.3452 125.6593 108.0217 126.3183 107.2478 114.953 137.7988 112.6678 108.5132 106.4737 110.7283 110.0039 108.2739 109.9584 120.521 129.5182 106.5425 128.3747 125.0825 116.6993 120.2459 123.0549 110.4565 110.0059 111.4536 108.2634 108.3914 108.1774 127.6859 116.5117 115.8024 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 7 7 8 8 5 5 5 8 8 8 5 5 7 7 12 12 5 5 12 12 10 10 21 21 22 22 1 1 2 2 5 5 10 10 5 5 9 9 1 1 1 13 13 13 14 14 14 1 1 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 7 7 7 7 7 7 8 8 8 8 5 5 12 12 10 10 12 12 10 10 10 10 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 2 6 2 6 11 13 14 11 13 14 9 15 9 15 1 6 3 20 4 6 2 20 3 6 3 6 9 10 9 10 8 16 8 16 3 4 3 4 17 18 19 17 18 19 17 18 19 6 16 6 2.4396 -177.8633 179.8835 -0.4194 97.5801 -139.4397 -23.09 -79.375 43.6052 159.9549 0.4669 179.9509 177.8287 -2.6873 179.5948 -0.0478 0.0077 -179.9236 -179.8897 0.1202 -0.0463 179.8854 179.7899 -0.2203 -0.0132 -180.0234 0.2237 -179.5765 179.9183 0.1181 0.0575 -179.7433 179.7879 -0.013 -0.1499 179.8606 -179.8658 0.1447 -60.3437 -179.8006 60.2135 177.9226 58.4657 -61.5202 58.2822 -61.1747 178.8394 -0.3195 179.4897 -179.7433 -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 0 152.11239999999998 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15921 0.83104 0.82891 0.70461 0.97677 0.97275 1.12949 0.06796 0.07315 0.40391 1.15971 0.83038 0.88186 0.73874 1.03589 1.00928 0.89277 0.08362 0.11115 0.30813 1.15972 0.83041 0.88233 0.73171 1.11694 0.92270 0.89685 0.27555 -0.04628 0.31435 1.15909 0.83129 0.82483 0.73665 0.97543 0.97992 1.19503 0.20249 0.16479 0.53711 1.17431 0.81411 0.76324 0.28960 0.84737 0.89689 0.83209 0.04508 0.03110 0.21103 1.17420 0.81404 0.74689 0.40176 0.90419 0.90256 0.85592 -0.06970 -0.10108 0.23986 1.17431 0.81431 0.73418 0.63724 0.78723 0.93172 0.91656 0.07472 0.17629 0.10824 1.17437 0.81423 0.76118 0.45514 0.95743 0.80602 0.83251 0.09942 0.05735 0.25030 1.17426 0.81415 0.74179 0.54080 0.89931 0.93068 0.82911 0.05237 0.14669 0.26753 1.17442 0.81407 0.77475 0.27099 0.89437 0.87351 0.77480 0.11003 0.01592 0.17825 1.17422 0.81438 0.72846 0.66736 0.91782 0.93184 0.87550 0.20242 0.22570 0.13276 1.17446 0.81426 0.77969 0.47225 0.84498 0.94659 0.76327 0.20567 0.14861 0.21873 0.51135 0.27516 0.50297 0.24387 0.51875 0.21770 0.52132 0.22724 0.51009 0.24305 0.51211 0.26551 0.51412 0.26166 0.51263 0.25213 0.50258 0.18901 0.49292 0.18258 1.6209 -3.7700 -0.1305 4.1058 -56.4561 -66.6868 -74.5195 6.6446 -0.1440 0.2441 9.4314 -0.7994 -8.6320 6.6446 -0.1440 0.2441 -11.6881 -18.6784 -4.1886 -15.2392 -31.4047 -4.4575 1.6036 4.3196 0.7398 1.6561 -1643.4119 -667.0013 -158.6213 111.6733 -26.0301 -6.7286 9.9951 -4.3616 20.8457 -394.0395 -356.9031 -161.9459 4.6088 -1.7028 -3.6766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456721 0.000000 4.112096 2.451869 0.000000 4.757467 4.229954 2.341860 0.000000 1.394112 1.367292 2.730215 3.714826 0.000000 2.288491 2.499746 2.431725 2.469556 1.434081 0.000000 1.474368 3.030682 5.196542 6.165120 2.540083 3.714319 0.000000 1.404115 3.590950 4.614329 4.538985 2.267083 2.277200 2.577475 0.000000 2.294119 3.645950 3.852260 3.257686 2.317148 1.443850 3.724156 1.397195 0.000000 3.602587 2.854413 1.373032 1.377997 2.415934 1.431215 4.933222 3.703311 2.682295 0.000000 2.511476 3.841869 5.957929 6.914997 3.458083 4.543012 1.542865 3.346150 4.481764 5.720096 0.000000 3.608010 1.361569 1.370045 3.593600 2.270189 2.741616 4.374441 4.496798 4.144192 2.353793 5.122523 0.000000 2.105083 3.935441 6.009141 6.789084 3.330685 4.338224 1.105631 2.792070 4.081074 5.632868 2.193256 5.254652 0.000000 2.077109 2.599013 4.976502 6.316425 2.618043 3.986997 1.103557 3.397150 4.338166 4.994270 2.182467 3.943889 1.790370 0.000000 2.170207 4.561836 5.702930 5.502590 3.293039 3.346905 2.856961 1.088790 2.252472 4.761656 3.437816 5.551195 2.726306 3.843105 0.000000 3.338978 4.674699 4.499545 3.305029 3.379270 2.285184 4.721585 2.210509 1.088800 3.181836 5.401473 5.022075 4.967429 5.395385 2.716291 0.000000 2.785858 3.476079 5.488215 6.605201 3.320197 4.406424 2.188016 3.721725 4.600500 5.397791 1.103257 4.626863 3.107332 2.516781 4.046543 5.543911 0.000000 3.456921 4.591098 6.856085 7.957371 4.396065 5.572453 2.183622 4.328855 5.528880 6.723539 1.105068 5.895965 2.524057 2.529438 4.297636 6.447965 1.789552 0.000000 2.800696 4.560806 6.427430 7.037885 3.898364 4.709656 2.201674 3.162152 4.337663 5.976692 1.104643 5.779408 2.565075 3.109172 2.990079 5.103924 1.790651 1.789703 0.000000 4.524870 2.093174 2.092724 4.433909 3.265973 3.835482 5.071006 5.526293 5.236297 3.323409 5.741737 1.094250 5.967141 4.457264 6.558115 6.114065 5.163072 6.388054 6.509231 0.000000 4.924978 4.877702 3.280765 1.015240 4.114409 2.713353 6.388298 4.411024 3.028045 2.097809 7.117114 4.440432 6.908884 6.692656 5.252156 2.747194 6.905631 8.189122 7.092029 5.354084 0.000000 5.631431 4.752336 2.493302 1.017926 4.476909 3.369137 6.990748 5.521777 4.267323 2.061347 7.727897 3.858438 7.659987 7.038352 6.505068 4.309398 7.335458 8.748710 7.913923 4.502069 1.763828 0.000000 1.8576474 0.7126359 0.5412631 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= 137 137 137 137 137 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.39D-03 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.983330722161 -529.024935078466 -0.041604356304 -529.152663122048 -0.127728043582 -529.160156853715 -0.007493731668 -529.173331399362 -0.013174545646 -529.175115053414 -0.001783654052 -529.175264728207 -0.000149674793 -529.175276254707 -0.000011526500 -529.175278298741 -0.000002044035 -529.175235010150 0.000043288591 -529.175235169540 -0.000000159390 -529.175235159940 0.000000009600 -529.175235228165 -0.000000068225 -529.175235232927 -0.000000004762 -529.175235233034 -0.000000000107 -529.175235233071 -0.000000000038 -529.175235233098 -0.000000000027 -529.175235233 17 5.267399724597e+02 -2.578623034277e+03 8.492470101446e+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= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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. 6.37708987e-01 -1.48324962e+00 -5.13347288e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000259472 -0.003976285 0.000193306 0.016150921 -0.007592586 -0.000339442 0.000330433 0.000565008 0.001477629 0.004935851 0.005341071 -0.005869544 -0.014277716 0.006640686 -0.002380042 0.008279021 0.007327568 -0.000902332 -0.001662519 0.004905686 -0.010236199 0.000939920 0.015800984 -0.003074136 -0.006458224 0.002479883 0.000935155 -0.005968102 0.006368629 0.002864263 0.002079598 0.003434959 0.007198353 -0.008968834 -0.003069736 0.000278346 -0.003302364 0.001676103 0.002929835 -0.001626002 -0.009220722 0.003991041 0.008535881 -0.005147332 -0.000760262 -0.002154373 -0.013584386 0.001879442 -0.002797888 0.001958000 0.000285772 0.005241366 0.002317595 -0.001869693 0.000958823 -0.005798930 0.000777524 0.002290610 -0.005238388 0.000135674 0.003145741 -0.012600924 0.001108337 -0.005931618 0.007413116 0.001376973 0.016150921 0.005877767 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.179032839375 -529.179053140638 -0.000020301263 -529.179053153661 -0.000000013023 -529.179053244498 -0.000000090837 -529.179053276170 -0.000000031672 -529.179053279184 -0.000000003013 -529.179053279383 -0.000000000199 -529.179053279419 -0.000000000036 -529.179053279418 0.000000000001 -529.179053279 9 5.266861382598e+02 -2.579034884446e+03 8.495120560022e+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= 402653184 MDV= 353860726 LenX= 353860726 LenY= 353840685 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 -14.050461 -14.017217 -13.987764 -13.982372 -9.984372 -9.959465 -9.946343 -9.942171 -9.936790 -9.909907 -9.904706 -9.893835 -0.921324 -0.886498 -0.844200 -0.779185 -0.748545 -0.680690 -0.666688 -0.599107 -0.583748 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22.482705 22.496738 22.525389 22.590178 22.618302 22.664501 22.750836 31.457599 31.493030 31.550545 31.571829 22.045236 22.046077 22.046147 22.046317 15.957049 15.953722 15.956503 15.958945 15.956549 15.952507 15.955370 15.957188 1.799040 1.867237 1.945401 2.123745 1.565450 1.667643 1.692804 1.627558 1.619193 1.592219 1.521330 1.349427 1.494382 1.488473 1.529132 1.184530 1.241301 1.339092 1.484348 1.412051 1.262862 1.400663 1.181375 1.281164 1.131022 1.301121 1.941209 1.508398 1.529009 1.870976 1.559302 1.705165 1.855692 1.694815 1.281974 1.131764 1.179249 1.256066 1.269855 1.930478 1.752721 1.498902 1.349431 1.033312 1.506061 1.123751 1.338191 1.514618 1.471816 1.378227 1.228031 1.271291 1.155698 1.320732 1.408715 1.507073 1.497324 1.988822 1.683578 1.948398 1.279581 1.419979 1.897303 2.422560 1.730031 1.441822 1.795720 1.689357 2.370163 1.849999 1.819166 2.357349 2.076152 2.247892 2.016106 2.530709 2.214497 1.927081 1.869958 2.624347 3.243637 2.149460 2.721005 2.404281 3.145537 2.422857 2.206093 2.152421 2.289552 2.116728 2.398076 2.566168 2.779603 2.914928 2.911356 2.639523 2.724795 2.963407 2.826842 2.845630 2.780966 2.894448 2.520040 2.609460 2.615153 2.775038 2.746050 2.589376 2.704167 2.955068 2.975929 3.232433 3.095500 3.623163 4.028500 4.137168 57.408892 57.405555 57.398325 57.406207 57.403964 57.380761 57.400720 57.386026 80.071367 80.072851 80.072138 80.069719 5.266861382598D+02 PT719.100S Fri Mar 2 13:07:10 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 N N N N C C C C C C C C H H H H H H H H H H -0.147795 -0.051529 -0.084289 -0.606633 0.095182 0.131354 -0.354817 -0.207955 -0.396680 0.118878 -0.670455 -0.368519 0.213489 0.253160 0.263560 0.251441 0.246858 0.222381 0.224221 0.235244 0.308406 0.324498 0.00000 -9.95947 -9.94634 -9.94217 -9.93679 -9.90991 -9.90471 -9.89383 -0.92132 -0.88650 -0.84420 -0.77918 -0.74854 -0.68069 -0.66669 -0.59911 -0.58375 -0.56343 -0.52732 -0.50527 -0.47199 -0.45320 -0.43743 -0.41349 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.15920 0.83103 0.82951 0.69841 0.97922 0.97824 1.12882 0.07331 0.06601 0.40312 1.15973 0.83035 0.88353 0.74407 1.03593 1.00553 0.89483 0.09945 0.09723 0.30881 1.15971 0.83041 0.88229 0.72747 1.11488 0.92684 0.90052 0.27044 -0.04328 0.31603 1.15906 0.83135 0.81974 0.73416 0.97419 0.98153 1.19826 0.21161 0.18161 0.53457 1.17430 0.81408 0.76531 0.27741 0.84895 0.90211 0.83507 0.04993 0.02175 0.21257 1.17421 0.81405 0.74579 0.40838 0.90223 0.90011 0.85665 -0.06674 -0.11109 0.24257 1.17430 0.81430 0.73506 0.63406 0.79476 0.93162 0.91440 0.07507 0.16916 0.11406 1.17438 0.81425 0.76091 0.45629 0.95235 0.80928 0.82846 0.09908 0.05842 0.25112 1.17429 0.81418 0.73919 0.55648 0.88813 0.92205 0.83079 0.05416 0.14404 0.27473 1.17442 0.81407 0.77508 0.26595 0.89255 0.87432 0.77490 0.09792 0.01222 0.18269 1.17425 0.81439 0.72757 0.67575 0.91089 0.92593 0.87181 0.19935 0.22140 0.13865 1.17445 0.81425 0.78003 0.46781 0.84395 0.95188 0.76278 0.20578 0.15226 0.21914 0.51444 0.27074 0.50883 0.23331 0.51327 0.23181 0.51330 0.24299 0.50876 0.24704 0.50889 0.27243 0.51087 0.27053 0.51659 0.24552 0.49416 0.18598 0.48702 0.18238 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.146854 -0.059454 -0.085306 -0.626090 0.098526 0.133851 -0.356783 -0.204530 -0.398048 0.135875 -0.659989 -0.372323 0.214821 0.257852 0.254919 0.243708 0.244195 0.218684 0.218602 0.237891 0.319853 0.330600 0.00000 5.26344460e-01 -1.44692448e+00 1.35586169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3378 -3.6777 0.3446 3.9286 -56.3262 -66.6620 -74.1988 6.4852 -2.1936 -0.6368 9.4028 -0.9330 -8.4698 6.4852 -2.1936 -0.6368 -16.1272 -16.5669 -2.7969 -14.9072 -30.2663 1.9266 -0.4756 4.6608 2.2441 4.6435 -1638.0736 -667.8368 -153.8856 98.4482 -56.2253 -8.3512 1.2438 -14.7205 12.4705 -397.1022 -353.3729 -161.7452 -7.0451 -9.4918 -3.7373 0 -529.1790533 5.869E-9 8.441E-5 6.9907339,-0.6936555,-6.2970784,4.8216201,-1.6308959,-0.4734616 C01 [X(C8H10N4)] 0.5263445 -1.4469245 0.1355862 @ -0.000192374 0.000204502 -0.000026847 0.000003714 -0.000042250 0.000065768 -0.000161313 -0.000118753 0.000084479 0.000141827 0.000066776 -0.000004932 0.000036721 -0.000189545 0.000034127 0.000017665 0.000194716 -0.000107369 0.000091070 0.000001919 0.000034404 -0.000024170 0.000031454 -0.000090961 0.000046384 -0.000074576 0.000148290 -0.000074261 0.000118859 0.000015143 -0.000048084 0.000039221 -0.000014433 0.000183411 0.000057622 -0.000177750 -0.000028925 0.000019932 0.000006948 0.000002700 -0.000060684 0.000008476 0.000139088 0.000017469 -0.000025984 -0.000068262 -0.000119124 -0.000001086 -0.000026789 0.000024673 0.000016252 0.000042540 0.000025716 -0.000025413 0.000023521 -0.000063487 0.000018593 -0.000010263 -0.000059660 0.000046725 -0.000000880 -0.000113785 0.000005656 -0.000093320 0.000039007 -0.000010086 152.11239999999998 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000267514 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.11239999999998 0 1 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25012.inp" -scrdir="/scratch/" chk=000267514-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 000267514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000087 0.011194 0.003736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.6576269133 140 328 140 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456722 0.000000 4.112096 2.451869 0.000000 4.757467 4.229954 2.341859 0.000000 1.394113 1.367292 2.730215 3.714825 0.000000 2.288491 2.499746 2.431724 2.469555 1.434080 0.000000 1.474368 3.030682 5.196542 6.165119 2.540084 3.714320 0.000000 1.404115 3.590951 4.614330 4.538985 2.267084 2.277201 2.577476 0.000000 2.294118 3.645950 3.852260 3.257686 2.317148 1.443851 3.724156 1.397195 0.000000 3.602587 2.854413 1.373032 1.377997 2.415933 1.431214 4.933221 3.703311 2.682296 0.000000 2.511476 3.841869 5.957930 6.914996 3.458083 4.543012 1.542864 3.346150 4.481764 5.720096 0.000000 3.608010 1.361569 1.370045 3.593599 2.270188 2.741616 4.374441 4.496798 4.144192 2.353793 5.122523 0.000000 2.105083 3.935441 6.009141 6.789083 3.330686 4.338224 1.105631 2.792070 4.081074 5.632868 2.193256 5.254652 0.000000 2.077109 2.599013 4.976502 6.316424 2.618043 3.986997 1.103557 3.397150 4.338166 4.994269 2.182467 3.943889 1.790370 0.000000 2.170208 4.561837 5.702931 5.502591 3.293040 3.346906 2.856962 1.088790 2.252473 4.761657 3.437816 5.551196 2.726306 3.843105 0.000000 3.338979 4.674700 4.499545 3.305029 3.379270 2.285185 4.721585 2.210509 1.088800 3.181836 5.401474 5.022075 4.967430 5.395385 2.716292 0.000000 2.785858 3.476079 5.488215 6.605201 3.320197 4.406424 2.188016 3.721725 4.600500 5.397791 1.103257 4.626863 3.107333 2.516781 4.046543 5.543911 0.000000 3.456921 4.591098 6.856085 7.957370 4.396065 5.572454 2.183621 4.328854 5.528880 6.723538 1.105068 5.895965 2.524057 2.529438 4.297635 6.447965 1.789552 0.000000 2.800696 4.560806 6.427430 7.037885 3.898364 4.709656 2.201674 3.162151 4.337663 5.976691 1.104643 5.779409 2.565075 3.109172 2.990078 5.103924 1.790652 1.789703 0.000000 4.524870 2.093173 2.092724 4.433908 3.265973 3.835482 5.071005 5.526293 5.236297 3.323409 5.741736 1.094250 5.967141 4.457264 6.558116 6.114065 5.163071 6.388054 6.509231 0.000000 4.924978 4.877702 3.280765 1.015240 4.114408 2.713353 6.388298 4.411025 3.028045 2.097809 7.117114 4.440431 6.908884 6.692655 5.252157 2.747193 6.905632 8.189122 7.092029 5.354083 0.000000 5.631431 4.752336 2.493301 1.017927 4.476908 3.369137 6.990748 5.521777 4.267324 2.061348 7.727897 3.858438 7.659987 7.038351 6.505069 4.309398 7.335459 8.748710 7.913923 4.502069 1.763829 0.000000 C8H10N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.11239999999998 AuxInfo=1/0/N:11,7,9,8,12,6,10,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:22NN2N2NC3C3CC3C3C3CC3HHHHHHHHHH/rB:;;;s1s2;s5;s1;s1;s6s8;s3s4s6;s7;s2s3;s7;s7;s8;s9;s11;s11;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8576474 0.7126359 0.5412631 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22018 LenC2= 4062 LenP2D= 14411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.39D-03 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= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -528.994486518448 -529.036583628461 -0.042097110012 -529.158855616536 -0.122271988075 -529.166743438678 -0.007887822142 -529.177413091139 -0.010669652461 -529.178891017356 -0.001477926217 -529.179011731831 -0.000120714475 -529.179022506515 -0.000010774684 -529.179024229833 -0.000001723318 -529.179042970975 -0.000018741142 -529.179043109788 -0.000000138812 -529.179043115605 -0.000000005817 -529.179043165496 -0.000000049891 -529.179043168966 -0.000000003470 -529.179043169092 -0.000000000126 -529.179043169117 -0.000000000025 -529.179043169123 -0.000000000006 -529.179043169 17 5.266861778485e+02 -2.579034940700e+03 8.495120927690e+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= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 3.80D+02 1.52D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.04D-15 1.45D-09 XBig12= 1.44D+02 1.82D+00. 66 vectors produced by pass 2 Test12= 6.04D-15 1.45D-09 XBig12= 5.59D-01 9.54D-02. 66 vectors produced by pass 3 Test12= 6.04D-15 1.45D-09 XBig12= 1.78D-04 1.42D-03. 42 vectors produced by pass 4 Test12= 6.04D-15 1.45D-09 XBig12= 2.39D-08 2.11D-05. 9 vectors produced by pass 5 Test12= 6.04D-15 1.45D-09 XBig12= 2.21D-12 1.63D-07. 1 vectors produced by pass 6 Test12= 6.04D-15 1.45D-09 XBig12= 4.47D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 316 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.962 -3.466 124.837 7.102 1.563 58.504 311.631 -5.807 259.793 26.166 6.082 89.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT714.400S Fri Mar 2 13:10:45 2018 -14.05046 -14.01722 -13.98776 -13.98237 -9.98437 -9.95947 -9.94634 -9.94217 -9.93679 -9.90991 -9.90471 -9.89383 -0.92132 -0.88650 -0.84420 -0.77918 -0.74854 -0.68069 -0.66669 -0.59911 -0.58375 -0.56343 -0.52732 -0.50527 -0.47199 -0.45320 -0.43743 -0.41349 -0.40093 -0.39335 -0.37831 -0.37105 -0.36695 -0.35873 -0.33680 -0.32198 -0.31250 -0.29937 -0.23169 -0.22767 -0.21886 -0.19470 -0.17909 -0.04731 -0.02287 0.01253 0.05219 0.08997 0.09581 0.09918 0.10823 0.11400 0.11479 0.13267 0.14023 0.15502 0.16111 0.16378 0.18035 0.18945 0.19834 0.20182 0.21301 0.23528 0.23843 0.24716 0.25551 0.26611 0.27884 0.28670 0.29284 0.29594 0.30801 0.31752 0.32310 0.34259 0.35362 0.36408 0.37233 0.38285 0.38871 0.39617 0.40470 0.41818 0.43085 0.43819 0.47062 0.47796 0.49241 0.51803 0.51823 0.52597 0.57594 0.59249 0.61734 0.62683 0.64259 0.68482 0.69465 0.70875 0.71560 0.71910 0.74880 0.80772 0.83893 0.85158 0.87600 0.90494 0.94809 0.95551 0.96278 0.97395 1.02391 1.04208 1.06967 1.07492 1.08265 1.10877 1.13030 1.14988 1.18844 1.22299 1.28876 1.32152 1.35607 1.44120 1.47432 1.54618 22.33409 22.48271 22.49674 22.52539 22.59018 22.61830 22.66450 22.75083 31.45760 31.49303 31.55055 31.57183 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N N N N C C C C C C C C H H H H H H H H H H -0.146825 -0.059450 -0.085352 -0.626092 0.098460 0.133809 -0.356713 -0.204490 -0.398035 0.135920 -0.660039 -0.372301 0.214802 0.257840 0.254915 0.243693 0.244210 0.218691 0.218604 0.237892 0.319859 0.330602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N C C C C C C C C -0.146825 -0.059450 -0.085352 0.024370 0.098460 0.133809 0.115929 0.050425 -0.154341 0.135920 0.021465 -0.134409 0.00000 -4.74316072e-01 1.46930426e+00 7.26762113e-02 1.55962318e+02 -3.46578108e+00 1.24837166e+02 7.10244999e+00 1.56301958e+00 5.85037863e+01 -13.9212 -8.8580 -0.0009 -0.0008 -0.0007 4.6172 22.8641 78.8779 155.9661 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 21.1117 78.8533 155.9638 184.3194 208.1839 251.5814 274.9338 312.6966 379.9183 394.7556 508.4636 521.2886 529.6608 546.3195 563.7997 617.3718 666.9537 676.3963 707.6340 717.7397 790.9873 799.0284 844.0827 859.0780 921.4194 939.1928 959.8473 1026.3058 1041.6429 1087.0506 1108.9945 1179.9286 1195.6538 1248.1521 1268.1922 1323.7732 1331.3328 1341.7453 1361.0548 1389.0928 1394.6257 1433.1023 1441.4019 1466.7539 1469.2639 1484.0715 1493.8416 1541.2161 1579.1169 1621.3358 2989.8431 3010.4008 3071.8992 3089.7659 3103.4630 3159.9518 3204.8747 3232.5183 3550.8911 3709.2465 2.4998 3.8418 4.0527 1.4809 4.8826 1.6816 5.3336 2.6926 2.9670 1.2591 6.1457 1.6303 1.9608 3.8276 3.7311 3.5611 7.3332 4.9909 5.1531 1.3345 1.2477 7.1209 1.3639 6.7515 1.4222 2.8394 2.0846 2.1771 2.0736 2.0432 1.4193 2.8344 1.8707 2.8066 1.6510 4.4280 2.6620 2.3731 1.6432 1.2332 2.0948 3.0496 3.4686 1.1729 1.1254 1.0787 3.6070 5.2293 3.0924 1.7615 1.0355 1.0621 1.1012 1.0992 1.1024 1.0919 1.0908 1.1058 1.0450 1.1043 0.0007 0.0141 0.0581 0.0296 0.1247 0.0627 0.2375 0.1551 0.2523 0.1156 0.9361 0.2610 0.3241 0.6731 0.6988 0.7997 1.9219 1.3453 1.5203 0.4050 0.4599 2.6786 0.5725 2.9357 0.7114 1.4756 1.1315 1.3511 1.3256 1.4225 1.0285 2.3250 1.5757 2.5761 1.5644 4.5718 2.7799 2.5172 1.7935 1.4020 2.4005 3.6902 4.2459 1.4867 1.4314 1.3998 4.7425 7.3184 4.5433 2.7282 5.4540 5.6713 6.1224 6.1828 6.2558 6.4237 6.6013 6.8076 7.7631 8.9518 0.3363 5.0604 0.5843 3.8930 0.8997 4.4433 2.8535 0.9439 7.4502 198.2638 2.6538 46.5688 26.0587 5.4199 0.3633 21.1373 0.8333 11.3497 0.3430 105.0001 7.7545 0.2046 0.3049 8.2659 12.2990 28.9045 0.4024 2.5348 4.2076 7.9734 11.7846 2.7297 12.0959 52.7407 3.5966 12.1775 117.2481 28.8149 11.3457 14.9430 23.2815 37.3084 20.4562 5.5744 15.0509 6.7199 98.8109 46.9392 94.0134 471.2327 25.0940 42.0230 3.6410 39.0787 27.3493 21.9407 1.7025 3.2609 93.0966 31.8800 7 7 7 7 6 6 6 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