Gaussian 09 GINC-KIMIK2097 CBGUSER 000139721 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10582.inp" -scrdir="/scratch/" chk=000139721.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 2 3 8 4 9 5 6 10 5 7 11 12 13 7 14 15 16 17 18 19 20 21 1.4992 1.4866 1.4586 1.4894 1.4619 1.5243 1.5174 1.0919 1.5264 1.5147 1.0923 1.0964 1.0986 1.3424 1.078 1.078 1.096 1.0955 1.096 1.0955 1.0956 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 5 5 7 3 3 3 4 4 12 3 3 7 4 4 6 1 1 1 16 16 17 2 2 2 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 8 8 4 9 9 5 6 10 6 10 10 5 7 11 7 11 11 4 12 13 12 13 13 7 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 103.9448 109.3244 113.6098 102.8339 107.987 111.9909 97.925 112.7981 115.438 98.4121 114.1645 115.4743 102.6593 106.5944 116.6645 98.6075 116.0794 114.097 92.5965 114.0629 113.5227 114.6072 113.5136 108.106 106.6759 126.4414 126.8111 106.3982 126.6797 126.8434 110.1171 110.1525 113.5892 106.7694 107.6931 108.2587 109.9652 113.6221 110.2571 108.0677 106.7021 107.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3 3 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 9 9 9 1 1 1 4 4 4 1 1 1 6 6 6 10 10 10 1 1 5 5 10 10 2 2 2 7 7 7 11 11 11 2 2 5 5 11 11 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 4 9 4 9 5 6 10 5 6 10 16 17 18 16 17 18 5 7 11 5 7 11 19 20 21 19 20 21 4 12 13 4 12 13 4 12 13 7 14 7 14 7 14 3 12 13 3 12 13 3 12 13 6 15 6 15 6 15 4 15 4 15 -10.8685 -129.4073 -132.4949 108.9663 45.3552 -57.2793 166.9488 164.0828 61.4483 -74.3236 -67.2447 175.2566 53.6272 177.162 59.6633 -61.966 -27.869 75.2514 -155.9653 87.8251 -169.0546 -40.2713 176.4462 55.179 -66.1664 63.9279 -57.3393 -178.6847 -59.647 58.8259 -176.7321 54.9392 173.4121 -62.1459 177.8199 -63.7071 60.7349 66.1204 -110.9596 -36.1981 146.7219 -158.1245 24.7955 54.1475 -63.8672 171.2402 -55.1239 -173.1386 61.9688 -177.3886 64.5967 -60.2959 -69.8433 107.0935 36.2017 -146.8615 159.8967 -23.1665 -0.0239 -176.9542 177.042 0.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3049 LenP2D= 11396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.28D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00698 0.00917 0.01160 0.01182 0.01703 0.01976 0.02365 0.02889 0.03792 0.03852 0.04464 0.05084 0.05205 0.05352 0.05864 0.06671 0.07058 0.07135 0.07762 0.07796 0.08440 0.09435 0.10312 0.11975 0.13177 0.15336 0.15518 0.15660 0.15945 0.15999 0.16004 0.16018 0.16055 0.16358 0.17360 0.22099 0.25415 0.26206 0.27473 0.28749 0.30192 0.33425 0.33821 0.34094 0.34127 0.34138 0.34174 0.34200 0.34309 0.34541 0.34605 0.35296 0.36239 0.36693 0.36983 0.38145 0.52323 RFO step: Lambda=-9.33623271D-07. 1 2 0.00132412 0.00000093 0.00000539 0.00000533 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.87781 2.89569 2.80662 2.89327 2.81205 2.93545 2.91132 2.07629 2.96301 2.89443 2.07661 2.08366 2.07872 2.58259 2.06603 2.06373 2.08487 2.08997 2.09635 2.08883 2.10225 2.08385 1.81478 1.90430 2.00666 1.79250 1.89922 1.97154 1.73589 1.89969 1.91788 1.75845 2.05664 2.06216 1.78580 1.83249 1.93133 1.76352 2.07127 2.04698 1.59633 1.96845 1.97194 1.99012 1.97757 1.93796 1.85495 2.19268 2.22669 1.85969 2.17731 2.23824 1.89586 1.88998 1.98299 1.88782 1.88843 1.91659 1.88678 1.99226 1.89746 1.91090 1.88950 1.88462 -0.10435 -2.19793 -2.25356 1.93605 0.73783 -1.09257 2.90746 2.81852 0.98812 -1.29504 -1.15905 3.07777 0.94352 3.09398 1.04761 -1.08664 -0.56169 1.27363 -2.78506 1.48102 -2.96685 -0.74234 -3.13085 1.02153 -1.08338 1.17365 -0.95715 -3.06207 -1.02549 1.01484 -3.05270 0.91888 2.95920 -1.10833 -3.09460 -1.05428 1.16137 1.18047 -1.82708 -0.63430 2.64133 -2.90050 0.37514 0.97796 -1.04343 3.00025 -0.91058 -2.93198 1.11170 3.10854 1.08714 -1.15236 -1.25691 1.75890 0.59487 -2.67251 2.87422 -0.39315 0.01989 -2.99009 3.02399 0.01401 0.00011 0.00029 0.00011 0.00019 0.00001 0.00004 -0.00011 0.00001 -0.00004 0.00009 0.00000 0.00005 0.00010 0.00010 0.00002 0.00003 0.00002 0.00007 0.00002 0.00006 0.00005 0.00001 -0.00005 0.00003 0.00005 0.00000 0.00003 -0.00004 0.00001 0.00009 0.00000 -0.00008 0.00000 -0.00001 0.00004 0.00006 -0.00002 -0.00005 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00001 0.00004 -0.00007 0.00006 0.00000 -0.00007 -0.00007 0.00012 -0.00005 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00006 -0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00007 0.00009 0.00011 0.00001 0.00001 0.00003 -0.00007 -0.00005 -0.00002 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00001 0.00004 -0.00006 -0.00006 -0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00037 0.00018 0.00031 0.00022 -0.00015 -0.00020 -0.00011 -0.00026 -0.00010 -0.00009 -0.00008 -0.00006 -0.00017 -0.00013 -0.00010 -0.00005 -0.00010 -0.00018 -0.00007 -0.00022 -0.00008 -0.00024 0.00033 0.00011 -0.00003 0.00035 0.00004 -0.00001 0.00032 0.00039 0.00008 -0.00056 -0.00021 0.00011 -0.00012 0.00054 0.00010 -0.00039 -0.00024 -0.00009 0.00026 0.00017 0.00019 -0.00020 -0.00026 -0.00006 0.00012 -0.00001 -0.00002 0.00015 -0.00007 0.00031 0.00033 -0.00013 -0.00020 -0.00015 -0.00017 0.00042 -0.00013 0.00024 -0.00020 -0.00021 -0.00014 -0.00045 -0.00066 -0.00062 -0.00082 0.00046 0.00029 -0.00001 0.00076 0.00059 0.00029 0.00010 -0.00002 0.00005 0.00010 -0.00002 0.00005 0.00028 0.00039 0.00036 0.00071 0.00082 0.00079 0.00054 0.00057 0.00065 0.00032 0.00035 0.00044 -0.00031 -0.00008 -0.00008 0.00005 0.00028 0.00027 -0.00049 -0.00027 -0.00027 -0.00003 -0.00064 -0.00014 -0.00075 0.00063 0.00002 0.00000 -0.00029 0.00009 0.00007 -0.00022 0.00016 0.00054 0.00024 0.00063 -0.00022 0.00041 -0.00010 0.00053 -0.00066 -0.00003 0.00017 -0.00050 0.00079 0.00013 0.00013 0.00099 0.00010 0.00057 -0.00015 -0.00005 -0.00045 0.00013 -0.00015 0.00029 0.00007 0.00018 0.00037 0.00044 0.00011 0.00015 0.00011 0.00022 0.00019 0.00017 0.00033 0.00008 0.00026 -0.00013 -0.00013 -0.00017 -0.00031 -0.00063 -0.00034 0.00082 0.00013 -0.00096 0.00013 0.00016 0.00037 -0.00008 -0.00002 -0.00050 0.00018 0.00005 0.00052 -0.00016 0.00010 0.00056 0.00048 -0.00116 0.00041 -0.00008 -0.00044 -0.00024 0.00068 -0.00031 -0.00019 -0.00035 0.00031 0.00003 -0.00002 0.00021 -0.00057 0.00041 -0.00032 0.00008 0.00026 0.00014 -0.00082 0.00013 -0.00075 0.00020 0.00025 0.00122 0.00027 0.00019 0.00116 0.00022 -0.00115 -0.00088 -0.00111 -0.00131 -0.00105 -0.00127 0.00101 0.00056 0.00057 0.00025 -0.00019 -0.00019 0.00147 0.00151 0.00129 0.00221 0.00225 0.00203 0.00034 0.00118 -0.00047 0.00087 0.00170 0.00006 0.00035 0.00119 -0.00046 -0.00160 -0.00070 -0.00108 -0.00017 -0.00054 0.00037 -0.00049 -0.00070 -0.00001 -0.00036 -0.00058 0.00012 -0.00011 -0.00033 0.00036 -0.00095 0.00009 -0.00074 0.00029 -0.00090 0.00014 0.00114 -0.00004 0.00025 -0.00093 0.00014 0.00136 0.00028 0.00087 0.00007 -0.00019 -0.00066 0.00001 -0.00041 0.00019 -0.00002 0.00009 0.00031 0.00027 -0.00002 0.00004 0.00006 0.00013 0.00001 0.00010 0.00011 0.00000 0.00002 0.00019 -0.00001 -0.00020 0.00005 -0.00057 -0.00035 0.00114 0.00051 -0.00088 -0.00042 -0.00002 0.00048 -0.00020 0.00051 -0.00040 -0.00019 -0.00017 0.00042 0.00010 0.00026 0.00076 0.00029 -0.00142 0.00035 0.00005 -0.00043 -0.00026 0.00084 -0.00037 0.00012 -0.00002 0.00018 -0.00017 -0.00017 0.00004 -0.00015 0.00028 -0.00007 -0.00012 0.00005 0.00001 -0.00126 -0.00052 -0.00136 -0.00062 0.00071 0.00151 0.00026 0.00096 0.00175 0.00051 -0.00105 -0.00091 -0.00107 -0.00121 -0.00106 -0.00122 0.00129 0.00096 0.00093 0.00096 0.00063 0.00060 0.00200 0.00208 0.00194 0.00253 0.00261 0.00247 0.00004 0.00110 -0.00055 0.00092 0.00198 0.00033 -0.00015 0.00092 -0.00073 -0.00164 -0.00134 -0.00123 -0.00093 0.00010 0.00040 -0.00049 -0.00100 0.00008 -0.00029 -0.00080 0.00028 0.00043 -0.00008 0.00099 -0.00117 0.00050 -0.00085 0.00082 -0.00156 0.00010 0.00130 -0.00055 0.00105 -0.00081 2.87795 2.89705 2.80690 2.89414 2.81212 2.93526 2.91066 2.07631 2.96260 2.89462 2.07659 2.08376 2.07904 2.58286 2.06601 2.06377 2.08493 2.09010 2.09636 2.08893 2.10236 2.08385 1.81481 1.90449 2.00664 1.79230 1.89927 1.97097 1.73554 1.90083 1.91839 1.75757 2.05622 2.06214 1.78627 1.83229 1.93185 1.76312 2.07108 2.04681 1.59674 1.96855 1.97221 1.99087 1.97785 1.93654 1.85530 2.19273 2.22626 1.85943 2.17815 2.23787 1.89598 1.88996 1.98317 1.88765 1.88826 1.91663 1.88663 1.99254 1.89738 1.91078 1.88955 1.88463 -0.10562 -2.19845 -2.25492 1.93543 0.73854 -1.09106 2.90772 2.81947 0.98987 -1.29453 -1.16010 3.07686 0.94246 3.09277 1.04655 -1.08786 -0.56041 1.27458 -2.78413 1.48198 -2.96622 -0.74174 -3.12885 1.02361 -1.08144 1.17618 -0.95454 -3.05960 -1.02545 1.01594 -3.05325 0.91979 2.96119 -1.10800 -3.09475 -1.05336 1.16063 1.17883 -1.82842 -0.63553 2.64041 -2.90040 0.37553 0.97747 -1.04443 3.00033 -0.91087 -2.93278 1.11198 3.10897 1.08706 -1.15137 -1.25808 1.75939 0.59402 -2.67169 2.87266 -0.39305 0.02119 -2.99064 3.02504 0.01321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000291 0.000053 0.005024 0.001324 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.608747e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 2 3 8 4 9 5 6 10 5 7 11 12 13 7 14 15 16 17 18 19 20 21 1.5229 1.5323 1.4852 1.5311 1.4881 1.5534 1.5406 1.0987 1.568 1.5317 1.0989 1.1026 1.1 1.3666 1.0933 1.0921 1.1033 1.106 1.1093 1.1054 1.1125 1.1027 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 4 1 1 1 5 5 6 2 2 2 5 5 7 3 3 3 4 4 12 3 3 7 4 4 6 1 1 1 16 16 17 2 2 2 19 19 20 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 8 8 4 9 9 5 6 10 6 10 10 5 7 11 7 11 11 4 12 13 12 13 13 7 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 103.9794 109.1083 114.9729 102.7028 108.8172 112.9612 99.459 108.8443 109.8866 100.7519 117.8367 118.1531 102.3185 104.9942 110.6573 101.0424 118.6751 117.2832 91.4628 112.7836 112.984 114.0254 113.3062 111.0371 106.281 125.6315 127.5799 106.5525 124.7505 128.2417 108.6248 108.2879 113.6167 108.1643 108.199 109.8126 108.1045 114.1482 108.7163 109.4863 108.2602 107.9807 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 D54 D55 D56 D57 D58 D59 D60 D61 3 3 8 8 2 2 2 8 8 8 2 2 2 3 3 3 1 1 1 9 9 9 1 1 1 4 4 4 1 1 1 6 6 6 10 10 10 1 1 5 5 10 10 2 2 2 7 7 7 11 11 11 2 2 5 5 11 11 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 4 9 4 9 5 6 10 5 6 10 16 17 18 16 17 18 5 7 11 5 7 11 19 20 21 19 20 21 4 12 13 4 12 13 4 12 13 7 14 7 14 7 14 3 12 13 3 12 13 3 12 13 6 15 6 15 6 15 4 15 4 -5.979 -125.9319 -129.1194 110.9278 42.2747 -62.5997 166.5851 161.4893 56.6149 -74.2004 -66.4084 176.3431 54.0599 177.272 60.0236 -62.2597 -32.1827 72.9734 -159.572 84.8562 -169.9877 -42.533 -179.3846 58.5295 -62.0734 67.245 -54.8409 -175.4437 -58.756 58.1462 -174.9066 52.6478 169.5499 -63.5029 -177.3078 -60.4056 66.5416 67.6359 -104.684 -36.3428 151.3373 -166.1863 21.4938 56.0331 -59.7844 171.9015 -52.1726 -167.9901 63.6958 178.1062 62.2887 -66.0254 -72.0159 100.7775 34.0833 -153.1233 164.6808 -22.5258 1.1397 -171.3193 173.2618 -DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.499248 0.000000 1.486571 2.351984 0.000000 2.336264 1.489419 2.205456 0.000000 2.271160 2.354703 1.524280 1.526370 0.000000 2.502127 2.794089 1.517431 2.290063 2.302774 0.000000 2.872059 2.408578 2.296458 1.514686 2.305673 1.342406 0.000000 1.458573 2.412976 2.464577 3.471701 3.626109 3.004114 3.560326 0.000000 2.395502 1.461876 3.448617 2.446652 3.086319 4.182254 3.729119 3.315558 0.000000 2.190081 3.354487 1.091868 3.242903 2.208666 2.218108 3.256616 2.914876 4.298129 0.000000 3.323320 2.207206 3.251810 1.092324 2.233589 3.246286 2.199655 4.462150 2.675258 4.240828 0.000000 2.525936 2.676262 2.210972 2.219373 1.096408 3.324450 3.329162 3.974030 2.881575 2.638041 2.680315 0.000000 3.292901 3.357033 2.206166 2.207916 1.098638 2.574525 2.577185 4.559158 4.100395 2.613959 2.641106 1.777023 0.000000 3.309695 3.758932 2.325526 3.346341 3.298530 1.078018 2.167572 3.440948 5.179594 2.659858 4.257635 4.302653 3.401879 0.000000 3.853613 3.191738 3.352397 2.325292 3.302734 2.167837 1.077977 4.358575 4.447949 4.270121 2.634476 4.309885 3.406610 2.634719 0.000000 2.104326 2.714944 3.409379 4.052634 4.359760 4.009153 4.359749 1.095966 3.203069 3.874249 4.913574 4.527521 5.378867 4.492518 5.092032 0.000000 2.104444 3.376147 2.722072 4.266434 4.085465 3.379203 4.242693 1.095541 4.218279 2.747159 5.312622 4.384602 4.917456 3.591165 5.079847 1.759032 0.000000 2.146632 2.655715 2.791228 3.531862 3.967273 2.733223 3.214659 1.095980 3.811285 3.367602 4.495143 4.548421 4.786375 2.976466 3.804045 1.769864 1.775882 0.000000 3.362989 2.104989 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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 -14.00574 -14.00542 -9.92448 -9.92336 -9.89726 -9.89366 -9.89132 -9.88931 -9.88497 -0.91620 -0.76834 -0.75929 -0.65136 -0.62820 -0.60291 -0.53079 -0.52471 -0.47408 -0.46203 -0.44500 -0.40060 -0.39024 -0.37187 -0.35867 -0.35181 -0.34365 -0.32411 -0.31959 -0.30302 -0.29983 -0.29544 -0.21866 -0.20388 -0.14170 -0.02737 0.08477 0.10153 0.10450 0.11339 0.11740 0.12182 0.12753 0.14204 0.14676 0.15549 0.15799 0.18075 0.18300 0.19258 0.19951 0.20856 0.22245 0.22806 0.23059 0.23778 0.25312 0.26295 0.29005 0.29338 0.30271 0.32541 0.33665 0.34070 0.35435 0.36629 0.37927 0.39222 0.40793 0.43250 0.44427 0.45675 0.47242 0.48661 0.49802 0.54139 0.55543 0.56931 0.62438 0.63980 0.69232 0.69894 0.75245 0.80984 0.82238 0.89951 0.92138 0.92758 0.95149 0.98454 1.00827 1.05400 1.07713 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-0.00273 0.00765 -0.00428 0.00654 0.01724 0.02466 0.00350 0.01230 -0.01174 0.00285 -0.04642 -0.03579 0.00947 -0.08037 0.08368 0.06219 0.04085 -0.00840 -0.05011 0.11547 -0.02046 0.05971 0.03430 0.06267 -0.02591 -0.11559 0.19466 -0.69551 -0.02991 -0.01415 -0.59006 -0.39457 -0.22954 0.07420 0.18135 -0.30195 1.10400 0.09404 0.13596 0.28911 1.14054 -0.47970 0.41957 -0.25016 -0.09497 0.93832 -0.17410 -0.15588 -0.49716 0.03222 -0.30609 0.93415 0.79645 -0.25557 -0.46177 0.39094 0.51469 -0.12072 0.04520 -0.58442 0.31110 0.16661 -0.97875 -1.11027 0.04448 -0.49787 0.37069 0.28746 -0.23230 0.38558 -0.72477 0.26959 0.01263 0.03342 -1.49840 0.23290 -0.54847 -0.62746 0.24230 0.43990 0.19993 0.77695 -0.03430 0.94142 1.89152 -0.99097 0.16153 0.80048 -0.36029 0.42320 -0.07437 -0.42528 0.14367 -0.03117 -0.24488 -0.03683 -0.00557 -0.07617 -0.09753 0.09310 0.00865 -0.03231 0.03059 -0.00816 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15966 0.83047 0.85936 0.79477 1.01167 0.85787 1.06453 0.19227 0.02628 0.26697 1.15967 0.83046 0.86056 0.78997 0.90929 0.86265 1.15633 0.05060 0.07802 0.38746 1.17433 0.81406 0.73673 0.57954 0.80028 0.91243 0.90485 0.00349 0.13991 0.18672 1.17433 0.81405 0.73752 0.57816 0.82131 0.92273 0.87443 0.00936 0.23146 0.07463 1.17428 0.81406 0.72947 0.62064 0.93581 0.84992 0.89068 0.34099 0.06880 0.12129 1.17442 0.81409 0.75518 0.49398 0.83170 0.90769 0.86529 0.18657 0.11744 0.07170 1.17445 0.81402 0.76023 0.49262 0.81589 0.88846 0.88991 0.12674 0.06904 0.17631 1.17424 0.81428 0.73903 0.66926 0.94970 0.83782 0.91597 0.22949 0.11222 0.19053 1.17426 0.81424 0.74046 0.66298 0.84767 0.91082 0.93812 0.12530 0.19985 0.21372 0.52079 0.20138 0.52130 0.21023 0.51867 0.23617 0.51453 0.23707 0.52048 0.22906 0.51999 0.23250 0.51716 0.25562 0.51611 0.26674 0.51547 0.25880 0.51631 0.26528 0.51765 0.27138 0.51664 0.24984 -0.7031 -0.3659 0.3016 0.8481 -53.7774 -50.0143 -56.7899 -1.4978 0.0968 0.1954 -0.2502 3.5129 -3.2627 -1.4978 0.0968 0.1954 -1.6832 -0.2198 0.7505 -2.4269 0.9544 -5.1060 -10.1104 -2.2203 -2.1162 -2.6776 -596.8955 -467.4769 -244.0474 -2.9987 0.1673 2.2904 17.0528 8.0242 10.1512 -173.7993 -139.8023 -118.5534 0.0515 -2.2110 1.2128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522872 0.000000 1.532333 2.407204 0.000000 2.385092 1.531051 2.235133 0.000000 2.354439 2.413905 1.553375 1.567958 0.000000 2.499302 2.841845 1.540602 2.325175 2.383137 0.000000 2.868153 2.429723 2.328457 1.531667 2.392587 1.366650 0.000000 1.485200 2.450666 2.544704 3.513914 3.728731 2.972823 3.511662 0.000000 2.448550 1.488074 3.504905 2.517153 3.135428 4.251478 3.787905 3.400126 0.000000 2.168096 3.375289 1.098727 3.298556 2.283441 2.275519 3.330411 2.922211 4.307736 0.000000 3.347522 2.176867 3.300215 1.098893 2.306427 3.319221 2.257572 4.465169 2.665412 4.330221 0.000000 2.584361 2.688412 2.226056 2.254345 1.102626 3.390197 3.401932 4.062274 2.873721 2.686824 2.741092 0.000000 3.369486 3.417342 2.226530 2.243505 1.100013 2.665148 2.684892 4.650966 4.154622 2.723223 2.749884 1.815658 0.000000 3.269262 3.789522 2.351857 3.395987 3.403840 1.093295 2.210314 3.329651 5.232650 2.719229 4.354369 4.390142 3.544483 0.000000 3.814517 3.161096 3.399070 2.333565 3.414866 2.215401 1.092077 4.235521 4.460706 4.370059 2.684086 4.403862 3.576104 2.709428 0.000000 2.114151 2.723363 3.477996 4.083635 4.447363 3.983077 4.304538 1.103266 3.264171 3.866326 4.885247 4.595935 5.459462 4.390191 4.944750 0.000000 2.111833 3.409072 2.778657 4.303848 4.174176 3.333191 4.197741 1.105966 4.289231 2.725515 5.327107 4.465525 4.998612 3.456250 4.977991 1.789167 0.000000 2.180955 2.698646 2.878699 3.548980 4.058025 2.692877 3.130388 1.109341 3.901372 3.408821 4.467648 4.624122 4.862215 2.852466 3.623911 1.792297 1.812594 0.000000 3.406716 2.111509 4.326214 2.800841 3.742301 4.825843 4.068372 4.266441 1.105361 5.229954 2.521984 3.557854 4.633668 5.822509 4.522423 4.084096 5.241985 4.572135 0.000000 2.739838 2.192350 3.535281 2.797071 2.892580 4.559997 4.226397 3.949702 1.112462 4.177762 2.912983 2.263410 3.848720 5.585543 5.029261 3.920519 4.653635 4.607854 1.811019 0.000000 2.683645 2.117420 4.039129 3.458794 3.995086 4.841839 4.544575 3.240829 1.102727 4.707459 3.717388 3.685354 5.067615 5.715102 5.196927 2.763007 4.086074 3.861419 1.789324 1.791916 0.000000 2.2991992 1.9244716 1.4508758 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 3045 LenP2D= 11355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.41D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.649561151983 -382.708310751578 -0.058749599594 -382.809786385674 -0.101475634096 -382.809814788161 -0.000028402487 -382.810918572551 -0.001103784390 -382.810963734909 -0.000045162358 -382.810977152841 -0.000013417932 -382.810978282121 -0.000001129281 -382.811239964253 -0.000261682132 -382.811240123210 -0.000000158958 -382.811240110436 0.000000012774 -382.811240151487 -0.000000041051 -382.811240152174 -0.000000000687 -382.811240152217 -0.000000000043 -382.811240152242 -0.000000000025 -382.811240152245 -0.000000000003 -382.811240152 16 3.815399142409e+02 -1.866537215806e+03 6.141414608907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22533584. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76632976e-01 -1.43960643e-01 1.18641151e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004789455 0.015409198 0.001251509 0.011092884 -0.004528262 -0.010790328 -0.015477027 -0.002499620 0.018993302 -0.018370241 -0.015430848 -0.006538841 -0.007619585 -0.018659454 0.030282359 -0.006482476 0.018209021 -0.001292625 -0.001982908 -0.008433340 -0.014870698 0.007608096 0.009816555 -0.005985759 0.012446917 -0.004494534 -0.002209533 0.007268069 0.007834685 0.002293479 0.010018252 -0.002793129 -0.003367659 0.005449976 0.001197738 0.002883809 -0.001774494 -0.000024702 -0.000888101 -0.005665529 0.008926078 -0.002486491 -0.001765320 -0.004310565 -0.009419607 0.005318881 -0.001260507 -0.001298449 -0.002028093 0.003620705 0.006529224 -0.004780177 -0.000555083 -0.008384241 -0.001422379 -0.004827129 -0.005587347 0.000387942 -0.001676319 0.011040767 0.002987757 0.004479511 -0.000154770 0.030282359 0.008924405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -382.822400305892 -382.822424271023 -0.000023965131 -382.822423135352 0.000001135671 -382.822424706457 -0.000001571105 -382.822424717410 -0.000000010953 -382.822424726062 -0.000000008652 -382.822424726922 -0.000000000859 -382.822424726928 -0.000000000006 -382.822424726939 -0.000000000011 -382.822424727 9 3.808653452174e+02 -1.850445911910e+03 6.065709329401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22532445. IVT= 59176 IEndB= 59176 NGot= 2818572288 MDV= 2797025823 LenX= 2797025823 LenY= 2797012386 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15977 0.83043 0.86345 0.80412 1.00619 0.83993 1.04412 0.22357 0.03870 0.27028 1.15978 0.83040 0.86467 0.80027 0.89208 0.84641 1.14767 0.06967 0.09162 0.39397 1.17445 0.81405 0.73723 0.60398 0.77913 0.90125 0.88971 0.03033 0.15279 0.17314 1.17444 0.81405 0.73749 0.60443 0.80488 0.90760 0.85886 0.02437 0.21839 0.08513 1.17433 0.81413 0.72890 0.63323 0.93419 0.83823 0.87630 0.31509 0.08079 0.11768 1.17447 0.81413 0.75479 0.51746 0.80976 0.90038 0.86432 0.19096 0.11524 0.06944 1.17449 0.81408 0.75908 0.50980 0.79691 0.87604 0.89639 0.13943 0.06583 0.16343 1.17431 0.81431 0.73898 0.67600 0.94386 0.82770 0.90268 0.22834 0.11321 0.18548 1.17433 0.81428 0.74023 0.67029 0.83538 0.90453 0.92744 0.12667 0.19809 0.21144 0.51821 0.21277 0.51891 0.22965 0.51417 0.25049 0.51223 0.24445 0.51352 0.24564 0.51329 0.24776 0.51357 0.25987 0.51206 0.27640 0.51002 0.26776 0.51213 0.27361 0.51125 0.28638 0.51308 0.25315 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N C C C C C C C H H H H H H H H H H H H -0.080555 -0.096563 -0.256053 -0.229638 -0.512874 -0.210950 -0.195475 -0.604873 -0.602659 0.269022 0.251448 0.235336 0.243313 0.240836 0.238951 0.226562 0.211545 0.222220 0.214260 0.202379 0.233766 0.00000 -2.15903383e-01 -1.06379573e-01 9.36432547e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5488 -0.2704 0.2380 0.6564 -54.6577 -50.1287 -56.2412 -1.8605 0.1686 -0.0163 -0.9818 3.5471 -2.5653 -1.8605 0.1686 -0.0163 2.8244 1.2672 -1.4291 -1.9068 1.5227 -5.2046 -9.5359 -2.0561 -2.6264 -2.2462 -609.6851 -483.5527 -256.4939 2.4914 -0.3167 4.7473 24.0260 10.9138 16.4216 -177.7682 -143.4184 -122.7473 0.0826 -2.5327 2.7236 0 -382.8224247 5.262E-9 9.912E-5 -0.7299628,2.6372122,-1.9072494,-1.3832347,0.1253498,-0.0121128 C01 [X(C7H12N2)] -0.2159034 -0.1063796 0.0936433 @ 0.000224799 0.000003739 -0.000014028 0.000153277 0.000014856 -0.000131936 -0.000124981 0.000147571 -0.000053447 0.000069528 -0.000050907 0.000235778 -0.000065627 0.000064495 -0.000397349 -0.000049548 -0.000062668 0.000331929 0.000012675 -0.000121498 -0.000198441 0.000039134 0.000016015 -0.000002430 -0.000027971 0.000039227 -0.000022036 -0.000044332 -0.000021449 0.000024278 -0.000040870 -0.000008386 -0.000004993 -0.000059662 -0.000041436 0.000126475 -0.000035075 -0.000071866 0.000147101 -0.000021141 0.000000809 -0.000029058 -0.000080493 0.000054522 -0.000021827 0.000016837 0.000027688 -0.000005001 -0.000010060 0.000065963 0.000043295 0.000016181 0.000011034 -0.000028207 0.000006142 -0.000043349 -0.000046237 0.000021042 -0.000041077 0.000039572 0.000000144 0.000016716 0.000006562 112.0883 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000139721 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H12N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5452.inp" -scrdir="/scratch/" chk=000139721-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000139721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000384 0.000104 0.018509 0.005278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.584198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.1871931312 114 264 114 34 34 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 21 21 21 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 0 112.0883 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522872 0.000000 1.532333 2.407204 0.000000 2.385092 1.531051 2.235133 0.000000 2.354439 2.413904 1.553375 1.567957 0.000000 2.499302 2.841845 1.540603 2.325175 2.383137 0.000000 2.868153 2.429723 2.328457 1.531667 2.392587 1.366649 0.000000 1.485200 2.450666 2.544705 3.513914 3.728731 2.972824 3.511662 0.000000 2.448551 1.488074 3.504905 2.517154 3.135428 4.251478 3.787905 3.400126 0.000000 2.168096 3.375289 1.098726 3.298556 2.283441 2.275520 3.330411 2.922211 4.307736 0.000000 3.347523 2.176867 3.300216 1.098893 2.306427 3.319222 2.257573 4.465169 2.665412 4.330222 0.000000 2.584361 2.688412 2.226056 2.254344 1.102627 3.390197 3.401932 4.062274 2.873722 2.686824 2.741093 0.000000 3.369487 3.417342 2.226530 2.243505 1.100014 2.665148 2.684892 4.650967 4.154623 2.723224 2.749884 1.815658 0.000000 3.269263 3.789522 2.351857 3.395988 3.403840 1.093295 2.210314 3.329651 5.232650 2.719230 4.354370 4.390143 3.544484 0.000000 3.814517 3.161096 3.399070 2.333565 3.414866 2.215400 1.092077 4.235521 4.460706 4.370059 2.684086 4.403862 3.576104 2.709428 0.000000 2.114150 2.723363 3.477995 4.083635 4.447363 3.983077 4.304538 1.103266 3.264171 3.866326 4.885247 4.595934 5.459462 4.390191 4.944750 0.000000 2.111832 3.409072 2.778657 4.303848 4.174176 3.333191 4.197741 1.105966 4.289231 2.725515 5.327107 4.465525 4.998613 3.456250 4.977991 1.789167 0.000000 2.180954 2.698646 2.878699 3.548980 4.058025 2.692877 3.130388 1.109342 3.901372 3.408821 4.467648 4.624122 4.862215 2.852466 3.623911 1.792297 1.812595 0.000000 3.406716 2.111509 4.326214 2.800841 3.742300 4.825843 4.068372 4.266440 1.105361 5.229954 2.521984 3.557853 4.633668 5.822509 4.522423 4.084096 5.241984 4.572134 0.000000 2.739838 2.192350 3.535281 2.797071 2.892581 4.559997 4.226398 3.949702 1.112463 4.177762 2.912983 2.263409 3.848721 5.585544 5.029261 3.920519 4.653635 4.607854 1.811019 0.000000 2.683644 2.117420 4.039129 3.458794 3.995086 4.841839 4.544575 3.240828 1.102726 4.707459 3.717388 3.685354 5.067615 5.715101 5.196927 2.763007 4.086074 3.861418 1.789323 1.791917 0.000000 C7H12N2 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 0 112.0883 AuxInfo=1/0/N:8,9,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)/CRV:3.3,4.3/rA:21NNCCCC3C3CCHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s3;s4s6;s1;s2;s3;s4;s5;s5;s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2991991 1.9244713 1.4508756 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= 3081 NPrTT= 15450 LenC2= 3045 LenP2D= 11355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 2.41D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -382.675917579615 -382.729091544229 -0.053173964614 -382.820572493136 -0.091480948907 -382.819454781005 0.001117712131 -382.822100377046 -0.002645596042 -382.822286202044 -0.000185824998 -382.822307549105 -0.000021347061 -382.822309168469 -0.000001619364 -382.822442526180 -0.000133357711 -382.822442588770 -0.000000062590 -382.822442619742 -0.000000030972 -382.822442648083 -0.000000028341 -382.822442648662 -0.000000000579 -382.822442648692 -0.000000000029 -382.822442648716 -0.000000000024 -382.822442648711 0.000000000005 -382.822442649 16 3.808653124211e+02 -1.850445840889e+03 6.065708926876e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22532637. IVT= 59368 IEndB= 59368 NGot= 2818572288 MDV= 2797025631 LenX= 2797025631 LenY= 2797012194 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22534035. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.12D-15 1.52D-09 XBig12= 1.08D+02 4.63D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.12D-15 1.52D-09 XBig12= 2.73D+01 1.51D+00. 63 vectors produced by pass 2 Test12= 4.12D-15 1.52D-09 XBig12= 4.53D-02 2.33D-02. 63 vectors produced by pass 3 Test12= 4.12D-15 1.52D-09 XBig12= 6.47D-06 3.17D-04. 31 vectors produced by pass 4 Test12= 4.12D-15 1.52D-09 XBig12= 3.84D-10 2.20D-06. 3 vectors produced by pass 5 Test12= 4.12D-15 1.52D-09 XBig12= 1.18D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.031 -2.800 86.361 0.416 4.135 73.514 145.755 -8.384 151.030 -2.999 21.984 131.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.400S 2017-07-15T05:23:00.000+02:00 -14.00651 -14.00622 -9.93097 -9.93065 -9.90295 -9.89896 -9.89835 -9.89722 -9.89401 -0.89239 -0.75350 -0.74472 -0.64570 -0.62259 -0.59735 -0.52343 -0.52097 -0.46617 -0.46056 -0.43322 -0.39417 -0.38415 -0.36411 -0.35550 -0.35113 -0.34427 -0.32358 -0.31791 -0.30337 -0.29961 -0.29657 -0.21869 -0.19970 -0.14285 -0.03227 0.07914 0.09295 0.09937 0.10907 0.11286 0.11459 0.12162 0.13311 0.14194 0.14496 0.14776 0.17462 0.18159 0.18863 0.19548 0.19913 0.21473 0.21814 0.22274 0.23226 0.24842 0.26406 0.28383 0.28857 0.30161 0.31758 0.32767 0.33341 0.34765 0.36132 0.36989 0.38109 0.39762 0.40587 0.43114 0.43649 0.44791 0.47800 0.50498 0.53791 0.55412 0.58165 0.62921 0.63230 0.66891 0.68715 0.74562 0.80007 0.81530 0.89448 0.90810 0.92360 0.94128 0.98179 1.00455 1.05289 1.06560 1.09989 1.10755 1.12296 1.13793 1.15434 1.18263 1.20048 1.21309 1.25928 1.33371 1.37560 1.51974 1.60162 22.43785 22.55183 22.55807 22.59216 22.60345 22.65299 22.70029 31.51926 31.53809 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 N N C C C C C C C H H H H H H H H H H H H -0.080576 -0.096595 -0.255972 -0.229693 -0.512813 -0.211032 -0.195419 -0.604872 -0.602596 0.268984 0.251474 0.235303 0.243324 0.240856 0.238930 0.226562 0.211542 0.222219 0.214262 0.202370 0.233741 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.080576 -0.096595 0.013012 0.021781 -0.034186 0.029824 0.043512 0.055451 0.047777 0.00000 -1.93034212e-01 -1.53088311e-01 7.73856526e-02 8.90314151e+01 -2.79978862e+00 8.63605252e+01 4.16417194e-01 4.13513848e+00 7.35139571e+01 -9.6234 -0.0005 -0.0004 -0.0003 2.0071 9.1024 142.8916 209.5408 213.9708 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 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 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