Gaussian 09 GINC-KIMIK2032 CBGUSER 000244831 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4658.inp" -scrdir="/scratch/" chk=000244831.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244831 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 7 23 8 24 10 27 5 6 12 9 11 8 9 18 10 19 11 20 21 22 13 14 15 25 16 26 17 28 17 29 30 1.428 0.9925 1.4285 0.9859 1.4298 0.9831 1.3626 1.3635 1.4479 1.3644 1.3571 1.5509 1.4986 1.121 1.5367 1.1219 1.444 1.1061 1.107 1.0793 1.4054 1.4057 1.3964 1.0915 1.3961 1.0932 1.3988 1.0906 1.399 1.0907 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 A49 A50 7 8 10 5 5 6 4 4 1 1 1 8 8 9 2 2 2 7 7 10 5 5 7 3 3 3 8 8 20 6 6 9 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 27 6 12 12 9 11 8 9 18 9 18 18 7 10 19 10 19 19 7 11 11 8 20 21 20 21 21 9 22 22 13 14 14 15 25 25 16 26 26 17 28 28 17 29 29 16 30 30 109.8812 111.0324 110.081 113.49 123.1697 123.3395 105.2751 105.4712 108.5317 108.8708 102.7683 115.0252 111.083 109.818 109.653 111.4537 101.9931 113.4165 109.1545 110.5547 126.2198 107.7821 125.9931 109.8589 109.7424 103.0164 111.9635 112.733 109.1457 107.9813 124.5702 127.4462 119.5277 119.2046 121.2677 118.8301 120.7958 120.3741 118.8267 120.7032 120.4698 120.505 119.5057 119.9892 120.5097 119.4855 120.0047 120.0605 119.9729 119.9666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 23 23 23 24 24 24 27 27 27 6 12 5 12 5 5 6 6 4 4 4 4 1 1 1 9 9 9 18 18 18 1 1 8 8 18 18 2 2 2 7 7 7 19 19 19 5 5 7 7 4 4 14 14 4 4 13 13 12 12 25 25 12 12 26 26 13 13 28 28 14 14 29 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 8 8 8 10 10 10 5 5 6 6 12 12 12 12 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 8 9 18 7 10 19 8 20 21 9 9 11 11 13 14 13 14 7 11 9 22 2 10 19 2 10 19 2 10 19 5 11 5 11 5 11 3 20 21 3 20 21 3 20 21 6 22 6 22 15 25 15 25 16 26 16 26 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 30 49.7399 -76.1388 167.4484 -69.1615 57.2623 175.2406 -61.9475 61.5653 177.7078 0.1987 -179.483 -0.1218 179.5593 8.2671 -171.752 -171.3835 8.5973 179.0306 -0.1882 -0.0038 179.4817 -61.4147 173.2826 49.5397 60.7906 -64.512 171.7451 -173.6897 61.0077 -62.7352 141.5196 -39.3998 19.4971 -161.4222 -106.6755 72.4051 87.9013 -34.3014 -157.8328 -147.767 90.0303 -33.501 -24.7921 -146.9948 89.4738 0.1236 -179.3428 -179.0975 1.4361 -179.8594 0.2162 0.1601 -179.7642 179.9609 -0.2342 -0.0586 179.7463 -0.1299 179.9691 179.7948 -0.1062 -0.0745 179.9401 -179.8798 0.1347 0.0003 -179.9465 179.9008 -0.046 0.1041 -179.9491 -179.9106 0.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7353 LenP2D= 24247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00250 0.00312 0.00873 0.01107 0.01234 0.01380 0.01482 0.01743 0.01750 0.02025 0.02066 0.02079 0.02103 0.02105 0.02114 0.02121 0.02123 0.02459 0.03956 0.04786 0.05201 0.05380 0.05550 0.05734 0.05831 0.06132 0.08084 0.08613 0.11205 0.12690 0.14037 0.15790 0.16000 0.16000 0.16001 0.16004 0.16010 0.16516 0.17019 0.18026 0.18479 0.20901 0.21630 0.21992 0.22004 0.22063 0.23501 0.24367 0.24992 0.25072 0.26288 0.28628 0.30856 0.31378 0.31678 0.32681 0.32989 0.33258 0.34451 0.34636 0.34726 0.34741 0.34861 0.35986 0.36267 0.39097 0.40200 0.40962 0.41452 0.41726 0.42131 0.43575 0.45019 0.45231 0.45903 0.46261 0.48133 0.48275 0.48989 0.51019 0.51987 0.53747 0.59742 RFO step: Lambda=-2.18306723D-08. 1 2 0.00098389 0.00000043 0.00000024 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A43 A44 A45 A46 A47 A48 A49 A50 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.79143 1.88232 2.80752 1.90053 2.76589 1.88034 2.60577 2.60624 2.70852 2.59850 2.58150 2.92206 2.85975 2.08548 2.90932 2.08602 2.69097 2.09931 2.08624 2.05283 2.67281 2.67391 2.66552 2.06497 2.66423 2.06492 2.67247 2.06941 2.67344 2.06945 2.06914 1.85698 1.85872 1.85598 1.99624 2.15175 2.13515 1.81639 1.80600 1.90696 1.92752 1.81911 1.97804 1.91877 1.90679 1.90943 1.91040 1.81639 2.02380 1.88717 1.90512 2.12165 1.88874 2.27157 1.91175 1.93587 1.84879 1.92784 1.93656 1.90172 1.91740 2.10380 2.26196 2.09079 2.07648 2.11591 2.07708 2.09560 2.11051 2.07611 2.08541 2.12167 2.10402 2.08267 2.09649 2.10511 2.08252 2.09556 2.08815 2.09720 2.09784 0.76915 -1.41789 2.81933 -0.96718 1.26798 -2.98063 -0.75302 1.37949 -2.84270 -0.00046 -3.13179 0.00255 3.13399 -0.02160 3.11932 3.13106 -0.01120 -3.09538 -0.00179 -0.00356 3.13169 -1.07358 3.03931 0.89409 1.08388 -1.08641 3.05155 -3.05992 1.05297 -1.09225 1.58615 -1.49577 -0.56001 2.64125 -2.70601 0.49525 0.98519 -1.15211 3.02018 -3.12820 1.01768 -1.09321 -0.99244 -3.12973 1.04256 0.00351 -3.13100 3.09158 -0.04292 3.13999 -0.00259 -0.00091 3.13969 -3.14020 0.00124 0.00072 -3.14103 0.00032 3.14157 -3.14028 0.00097 0.00008 3.14110 -3.14136 -0.00034 0.00045 -3.14127 -3.14079 0.00067 -0.00066 3.14107 3.14152 0.00005 0.00000 0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00003 0.00002 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0.00009 0.00007 0.00016 0.00007 0.00005 0.00015 0.00002 -0.00001 0.00009 -0.00059 -0.00053 -0.00053 -0.00047 -0.00055 -0.00048 0.00026 0.00015 0.00014 0.00020 0.00009 0.00008 0.00017 0.00006 0.00005 0.00005 0.00001 -0.00001 -0.00004 -0.00003 -0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00011 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00007 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00007 0.00002 -0.00006 0.00001 -0.00005 -0.00006 0.00006 -0.00007 0.00003 0.00001 0.00002 0.00000 0.00005 -0.00004 0.00005 -0.00007 0.00007 0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00002 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0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00011 0.00006 -0.00014 0.00009 -0.00009 -0.00012 0.00015 0.00000 -0.00003 0.00006 -0.00005 0.00005 0.00003 -0.00007 0.00003 -0.00002 0.00005 0.00013 -0.00019 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00015 -0.00004 -0.00001 0.00013 0.00011 0.00012 0.00067 0.00083 0.00085 0.00002 -0.00004 -0.00002 0.00004 -0.00037 -0.00034 -0.00044 -0.00041 -0.00004 -0.00001 0.00001 -0.00006 0.00038 0.00031 0.00035 0.00042 0.00034 0.00039 0.00027 0.00019 0.00023 -0.00116 -0.00120 -0.00113 -0.00116 -0.00107 -0.00111 0.00007 -0.00001 0.00004 0.00001 -0.00007 -0.00002 0.00002 -0.00006 -0.00001 0.00000 0.00008 0.00004 0.00012 0.00000 -0.00004 -0.00003 -0.00006 0.00000 0.00001 0.00002 0.00003 0.00001 0.00000 0.00004 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 2.79141 1.88235 2.80735 1.90054 2.76584 1.88034 2.60578 2.60631 2.70852 2.59852 2.58150 2.92216 2.85982 2.08546 2.90935 2.08601 2.69095 2.09929 2.08626 2.05284 2.67282 2.67392 2.66552 2.06497 2.66424 2.06492 2.67247 2.06941 2.67344 2.06945 2.06914 1.85693 1.85869 1.85603 1.99623 2.15175 2.13515 1.81637 1.80600 1.90695 1.92763 1.81917 1.97790 1.91886 1.90670 1.90931 1.91055 1.81639 2.02377 1.88723 1.90507 2.12170 1.88877 2.27150 1.91178 1.93585 1.84884 1.92797 1.93637 1.90171 1.91740 2.10382 2.26194 2.09078 2.07649 2.11592 2.07707 2.09557 2.11054 2.07610 2.08539 2.12170 2.10402 2.08268 2.09649 2.10511 2.08252 2.09555 2.08816 2.09720 2.09783 0.76900 -1.41793 2.81932 -0.96705 1.26809 -2.98051 -0.75235 1.38032 -2.84185 -0.00045 -3.13183 0.00253 3.13403 -0.02197 3.11897 3.13062 -0.01161 -3.09542 -0.00180 -0.00355 3.13163 -1.07320 3.03962 0.89444 1.08431 -1.08606 3.05194 -3.05966 1.05316 -1.09202 1.58500 -1.49697 -0.56113 2.64009 -2.70708 0.49414 0.98526 -1.15212 3.02022 -3.12820 1.01761 -1.09323 -0.99241 -3.12979 1.04255 0.00351 -3.13092 3.09162 -0.04280 3.13999 -0.00262 -0.00095 3.13963 -3.14020 0.00125 0.00074 -3.14100 0.00033 3.14157 -3.14023 0.00100 0.00008 3.14110 -3.14136 -0.00034 0.00047 -3.14126 -3.14077 0.00069 -0.00068 3.14105 3.14149 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.004111 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.539993e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 7 23 8 24 10 27 5 6 12 9 11 8 9 18 10 19 11 20 21 22 13 14 15 25 16 26 17 28 17 29 30 1.4772 0.9961 1.4857 1.0057 1.4636 0.995 1.3789 1.3792 1.4333 1.3751 1.3661 1.5463 1.5133 1.1036 1.5395 1.1039 1.424 1.1109 1.104 1.0863 1.4144 1.415 1.4105 1.0927 1.4099 1.0927 1.4142 1.0951 1.4147 1.0951 1.0949 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 10 5 5 6 4 4 1 1 1 8 8 9 2 2 2 7 7 10 5 5 7 3 3 3 8 8 20 6 6 9 4 4 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 23 24 27 6 12 12 9 11 8 9 18 9 18 18 7 10 19 10 19 19 7 11 11 8 20 21 20 21 21 9 22 22 13 14 14 15 25 25 16 26 26 17 28 28 17 29 29 16 30 30 106.3972 106.4968 106.3401 114.376 123.2865 122.3348 104.0715 103.4762 109.261 110.4388 104.2273 113.3334 109.9372 109.2513 109.4025 109.4577 104.0717 115.9552 108.1269 109.1555 121.5618 108.2168 130.1515 109.5352 110.9174 105.9278 110.457 110.9567 108.9605 109.8592 120.5387 129.601 119.7937 118.9738 121.2325 119.0077 120.0691 120.9232 118.9522 119.485 121.5628 120.5517 119.3283 120.12 120.6139 119.3194 120.0667 119.642 120.1608 120.1973 -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 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 23 23 23 24 24 24 27 27 27 6 12 5 12 5 5 6 6 4 4 4 4 1 1 1 9 9 9 18 18 18 1 1 8 8 18 18 2 2 2 7 7 7 19 19 19 5 5 7 7 4 4 14 14 4 4 13 13 12 12 25 25 12 12 26 26 13 13 28 28 14 14 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 8 8 8 10 10 10 5 5 6 6 12 12 12 12 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 8 9 18 7 10 19 8 20 21 9 9 11 11 13 14 13 14 7 11 9 22 2 10 19 2 10 19 2 10 19 5 11 5 11 5 11 3 20 21 3 20 21 3 20 21 6 22 6 22 15 25 15 25 16 26 16 26 17 28 17 28 17 29 17 29 16 30 16 30 15 30 15 44.0691 -81.2392 161.5359 -55.4151 72.65 -170.7775 -43.1446 79.0387 -162.8748 -0.0266 -179.4383 0.1462 179.5642 -1.2378 178.7238 179.3965 -0.6419 -177.3521 -0.1024 -0.204 179.4328 -61.5116 174.1398 51.2276 62.1019 -62.2466 174.8412 -175.3207 60.3308 -62.5814 90.88 -85.7014 -32.0861 151.3326 -155.0429 28.3758 56.4471 -66.011 173.0437 -179.2328 58.3091 -62.6363 -56.8623 -179.3205 59.7342 0.201 -179.393 177.1347 -2.4593 179.9083 -0.1482 -0.0524 179.8911 -179.92 0.0713 0.041 -179.9677 0.0184 179.9984 -179.9246 0.0554 0.0045 179.9716 -179.9866 -0.0195 0.0259 -179.9815 -179.954 0.0387 -0.0376 179.9698 179.9956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841844 0.000000 4.765107 3.149825 0.000000 4.455687 4.371721 5.793626 0.000000 3.608407 3.185166 4.455973 1.362607 0.000000 4.202963 4.916650 6.606789 1.363508 2.279681 0.000000 1.428015 2.436395 3.746225 3.629555 2.554148 3.714059 0.000000 2.419126 1.428511 2.428665 4.320564 3.006112 4.794321 1.550864 0.000000 2.381047 2.995716 4.550451 2.167439 1.364375 2.266490 1.498610 2.572413 0.000000 3.801886 2.451071 1.429795 4.397404 3.054881 5.180630 2.580839 1.536669 3.162145 0.000000 2.939762 4.227254 5.982910 2.165215 2.269394 1.357121 2.621952 3.933471 1.444035 4.593592 0.000000 5.856029 5.348309 6.538493 1.447853 2.472197 2.474960 4.970261 5.431803 3.565448 5.238211 3.562949 0.000000 6.479506 5.413219 6.106862 2.465219 2.892218 3.728163 5.414101 5.513759 4.215999 4.980940 4.609459 1.405443 0.000000 6.804896 6.551058 7.933930 2.461414 3.723822 2.889919 6.085493 6.700650 4.608105 6.615243 4.207935 1.405740 2.449957 0.000000 7.861223 6.663577 7.224520 3.736737 4.286037 4.882678 6.807996 6.841997 5.602847 6.214395 5.899929 2.412039 1.396395 2.808523 0.000000 8.128691 7.607744 8.807439 3.734049 4.879753 4.283651 7.347425 7.820211 5.900231 7.573990 5.594960 2.412038 2.808472 1.396146 2.423752 0.000000 8.593817 7.659797 8.501859 4.232167 5.108317 5.108498 7.660514 7.884800 6.318180 7.406978 6.313847 2.784318 2.426889 2.426865 1.398850 1.399006 0.000000 2.000854 3.409987 3.910995 4.180415 3.193488 4.159039 1.120987 2.216424 2.154425 2.868946 3.028282 5.511223 5.946526 6.605092 7.329840 7.867483 8.184886 0.000000 2.593154 1.991310 2.487043 5.401424 4.108027 5.762685 2.192167 1.121889 3.511811 2.197854 4.765274 6.547773 6.625792 7.801603 7.942770 8.937054 9.002623 2.567924 0.000000 4.353815 2.584878 2.082353 3.889593 2.630022 4.899257 3.109198 2.203687 3.202559 1.106097 4.591230 4.491068 4.051651 5.890810 5.221726 6.734690 6.457843 3.586436 3.075505 0.000000 4.041133 3.392492 1.995659 4.439502 3.201948 5.134838 2.702756 2.213916 3.224232 1.106968 4.540962 5.299468 5.093536 6.646534 6.326009 7.618960 7.485955 2.570967 2.772712 1.803322 0.000000 2.880973 4.811336 6.639962 3.208790 3.314123 2.160749 3.002219 4.465861 2.268326 5.312261 1.079283 4.558540 5.666647 5.036644 6.931135 6.431622 7.259826 3.234070 5.116508 5.466380 5.213743 0.000000 0.992472 2.407476 4.907824 4.560264 3.732451 4.394926 1.997040 2.521900 2.703953 4.007850 3.278271 5.881687 6.475256 6.808376 7.817916 8.093346 8.539024 2.848080 2.708316 4.419438 4.483491 3.315232 0.000000 3.281849 0.985858 3.547432 3.657880 2.572170 4.355067 2.707716 2.005849 2.739329 2.639099 3.914940 4.498072 4.537136 5.689772 5.755627 6.693000 6.724439 3.740392 2.850563 2.366657 3.542758 4.656116 2.842786 0.000000 6.072738 4.739784 5.088829 2.697172 2.572323 4.052366 4.896654 4.765269 3.925096 4.051140 4.646525 2.176604 1.091546 3.439965 2.163983 3.900014 3.417088 5.412420 5.846430 3.070155 4.208787 5.723969 6.085332 3.930023 0.000000 6.672083 6.825493 8.447856 2.689930 4.045160 2.564252 6.135608 6.956546 4.639584 7.071082 3.911092 2.177252 3.440820 1.093180 3.901698 2.166132 3.419255 6.627728 8.014713 6.468301 7.072882 4.559284 6.697247 6.027805 4.344176 0.000000 4.984316 2.903933 0.983120 6.100777 4.769593 6.951546 4.130097 2.632000 4.915601 1.994016 6.354193 6.794376 6.321996 8.177372 7.391713 9.014089 8.673312 4.500260 2.610363 2.367440 2.841283 7.022844 4.934244 3.333878 5.308906 8.710282 0.000000 8.492736 7.020673 7.234235 4.615911 4.940008 5.842046 7.366974 7.201924 6.295153 6.397557 6.762872 3.401862 2.153918 3.899099 1.090583 3.411813 2.161300 7.871271 8.262697 5.355186 6.535224 7.818853 8.435958 6.141704 2.485463 4.992275 7.362455 0.000000 8.929386 8.559276 9.873335 4.612021 5.838242 4.935608 8.237498 8.796824 6.761236 8.618622 6.284815 3.401895 3.899170 2.153578 3.412007 1.090705 2.161706 8.746016 9.906074 7.801362 8.647932 7.018416 8.885969 7.647215 4.990711 2.487340 10.077627 4.312168 0.000000 9.672399 8.640553 9.383961 5.321738 6.175415 6.175179 8.729357 8.897965 7.401829 8.355628 7.397150 3.873890 3.412136 3.412020 2.160289 2.160361 1.089572 9.248979 10.010318 7.372362 8.438058 8.331796 9.598486 7.695175 4.314278 4.316476 9.529972 2.488303 2.488672 0.000000 0.8454557 0.2522863 0.2053157 -14.05277 -9.97479 -9.97440 -9.96163 -9.95680 -9.94687 -9.94484 -9.92455 -9.92298 -9.92217 -9.92148 -9.91898 -1.04417 -0.97208 -0.94592 -0.93467 -0.84089 -0.82807 -0.77979 -0.71221 -0.69989 -0.68639 -0.63945 -0.60448 -0.59374 -0.57070 -0.55324 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3.627608 2.521768 3.762853 0.000000 2.465753 1.485675 2.453453 4.262027 2.943927 4.766335 1.546289 0.000000 2.456290 3.006302 4.489177 2.171225 1.375069 2.283766 1.513315 2.556327 0.000000 3.876994 2.470073 1.463644 4.512521 3.385087 5.017173 2.616300 1.539546 3.163094 0.000000 3.400243 4.426011 5.694398 2.155541 2.267782 1.366072 2.664015 3.895929 1.423998 4.294402 0.000000 5.596838 4.931156 6.363413 1.433287 2.474890 2.463935 4.946300 5.354076 3.558074 5.478123 3.538487 0.000000 5.975881 4.671774 6.123658 2.463610 2.893927 3.739437 5.380722 5.428582 4.224444 5.534137 4.600725 1.414389 0.000000 6.711449 6.320199 7.634201 2.453833 3.739326 2.857335 6.079249 6.639838 4.601797 6.692218 4.180812 1.414975 2.465375 0.000000 7.348525 5.924163 7.242627 3.746584 4.303667 4.897618 6.788820 6.772162 5.624739 6.794785 5.901986 2.434131 1.410533 2.832175 0.000000 7.952664 7.284170 8.547544 3.739224 4.906694 4.266866 7.349611 7.768599 5.910264 7.759128 5.582607 2.433356 2.830938 1.409851 2.445499 0.000000 8.237112 7.124335 8.383323 4.248600 5.140750 5.116178 7.661579 7.833642 6.344695 7.811359 6.318304 2.815337 2.453072 2.453686 1.414211 1.414724 0.000000 2.049682 3.431552 4.205754 4.294764 3.378721 4.124658 1.103586 2.184648 2.146931 2.883075 2.844095 5.681576 6.261680 6.690898 7.668925 8.019615 8.453363 0.000000 2.619740 2.055057 2.671191 5.315132 3.989704 5.750018 2.161404 1.103876 3.482944 2.168882 4.764074 6.422016 6.452887 7.713344 7.778773 8.843578 8.880358 2.511865 0.000000 4.246995 2.780220 2.130115 3.735160 2.806450 4.305846 2.877454 2.190853 2.848604 1.110910 3.828382 4.590883 4.696858 5.746992 5.924101 6.779773 6.863146 3.239919 3.096048 0.000000 4.211331 3.434212 2.061045 5.124806 4.117543 5.372257 2.914859 2.191985 3.588442 1.103990 4.497786 6.196559 6.421003 7.304612 7.694209 8.439209 8.617978 2.746732 2.518139 1.802745 0.000000 3.716097 5.229945 6.329086 3.193573 3.328174 2.134083 3.109025 4.486045 2.275952 4.877408 1.086313 4.520820 5.654910 4.977648 6.924168 6.386690 7.242548 2.919453 5.209800 4.531739 4.856806 0.000000 0.996082 2.385939 4.822911 4.353064 3.216476 4.741924 2.001224 2.487015 2.782207 3.991316 3.898413 5.442195 5.605292 6.648192 6.926154 7.786868 7.915063 2.848825 2.650979 4.343671 4.545510 4.410198 0.000000 3.149967 1.005716 3.286985 3.232921 1.926745 4.233201 2.584830 2.016747 2.559842 2.723846 3.903692 3.940777 3.677684 5.339330 4.958469 6.280114 6.130606 3.616991 2.876628 2.617533 3.734963 4.834434 2.664024 0.000000 5.408070 3.741688 5.291992 2.690639 2.556677 4.067732 4.842612 4.663509 3.929205 4.839291 4.634336 2.177923 1.092735 3.451473 2.183535 3.923618 3.447671 5.802324 5.631328 4.129638 5.817115 5.720069 4.932320 2.786095 0.000000 6.749723 6.768906 8.030770 2.664352 4.042441 2.495633 6.117954 6.883036 4.605190 6.945547 3.858410 2.172140 3.447276 1.092711 3.924692 2.189624 3.452346 6.581803 7.938860 6.022604 7.420617 4.463824 6.835382 5.837122 4.341803 0.000000 4.819188 2.307383 0.995034 5.483854 4.266474 6.347566 3.963794 2.468917 4.524808 1.987916 5.833817 6.117456 5.697148 7.456261 6.768379 8.291790 7.999502 4.525141 2.716149 2.488414 2.857366 6.577613 4.529616 2.779842 4.764107 7.959126 0.000000 7.856453 6.122557 7.380103 4.628388 4.955294 5.864296 7.340464 7.128133 6.321037 7.139265 6.769119 3.425652 2.168409 3.927256 1.095085 3.439818 2.180252 8.276707 8.071953 6.337673 8.106948 7.821577 7.327415 5.228852 2.508524 5.019743 6.803766 0.000000 8.841581 8.332481 9.544830 4.618483 5.868272 4.911384 8.245665 8.750979 6.769147 8.713705 6.269859 3.425139 3.926043 2.167718 3.439399 1.095107 2.180161 8.848694 9.830336 7.713470 9.332746 6.962127 8.730354 7.331779 5.018713 2.518173 9.331936 4.347445 0.000000 9.291830 8.082096 9.281350 5.343539 6.213264 6.186752 8.734725 8.852352 7.434308 8.795224 7.406686 3.910278 3.444021 3.444570 2.180570 2.181423 1.094941 9.538231 9.887972 7.842456 9.617676 8.317939 8.931820 7.102325 4.352682 4.358996 8.865906 2.513868 2.514113 0.000000 0.8230350 0.2530927 0.2176556 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7383 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.494893787614 -815.121024745498 0.373869042116 -815.696751730233 -0.575726984735 -815.791937336807 -0.095185606574 -815.799974961122 -0.008037624315 -815.805892230873 -0.005917269752 -815.806089402379 -0.000197171506 -815.806182835515 -0.000093433136 -815.806188817695 -0.000005982180 -815.806047510461 0.000141307235 -815.806045509193 0.000002001268 -815.806048129532 -0.000002620339 -815.806048123635 0.000000005897 -815.806048150321 -0.000000026686 -815.806048151771 -0.000000001451 -815.806048151901 -0.000000000129 -815.806048151961 -0.000000000060 -815.806048152 17 8.125923261394e+02 -4.256850112957e+03 1.452778813105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34146419e+00 -3.53807058e-01 -3.19772273e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013737929 0.023593344 -0.017040780 -0.002112803 -0.006335082 -0.031454377 0.017566104 -0.020833900 0.007933223 -0.005917957 -0.001536620 -0.000014430 0.013862368 -0.020718074 0.000784527 -0.014109330 0.022592041 -0.002070397 0.007596390 -0.007628857 0.014044176 0.001836565 0.006941021 0.022559756 -0.015878521 0.012171013 0.002079608 -0.000037746 0.004227407 0.007295126 0.005746698 -0.021763799 0.001692317 0.014708411 0.009000813 -0.001158530 0.010702305 -0.002649212 0.000896740 0.003607648 0.011430406 -0.001855455 -0.000558103 -0.009399159 0.001862540 -0.008061134 0.004778129 -0.001486002 -0.011117515 -0.005933320 0.000395030 -0.003742097 -0.007998734 -0.005872021 -0.010824179 0.002840480 0.009328360 -0.004376353 0.006457129 -0.000937505 -0.002690363 0.003302596 -0.003902865 -0.002564169 0.005481180 -0.000683064 -0.000877695 -0.003022002 0.000586933 -0.006333058 -0.000581624 0.002013321 0.002005720 0.001554600 -0.000051788 0.002722316 -0.000266356 0.000281687 0.000787410 -0.002522198 -0.005549507 0.000104384 -0.002991991 0.000766453 -0.002374427 0.001665975 -0.000594347 -0.003408797 -0.001855206 0.000151271 0.031454377 0.009197480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.821957716154 -815.821971125254 -0.000013409100 -815.821971096980 0.000000028273 -815.821971196843 -0.000000099863 -815.821971202900 -0.000000006057 -815.821971204026 -0.000000001127 -815.821971204080 -0.000000000053 -815.821971204101 -0.000000000022 -815.821971204086 0.000000000015 -815.821971204 9 8.120967913144e+02 -4.257902986351e+03 1.453421115100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770667 -18.769973 -18.752900 -14.138401 -14.070496 -14.066019 -9.982561 -9.979877 -9.968470 -9.965028 -9.958003 -9.948194 -9.931876 -9.929582 -9.929258 -9.928774 -9.926878 -1.046501 -0.954661 -0.931801 -0.914132 -0.849291 -0.834229 -0.781494 -0.718929 -0.700568 -0.689520 -0.641477 -0.612044 -0.592927 -0.566222 -0.554621 -0.540748 -0.516776 -0.475836 -0.464018 -0.453912 -0.450992 -0.447999 -0.440477 -0.423868 -0.415949 -0.408550 -0.399520 -0.396262 -0.388360 -0.354830 -0.350610 -0.341807 -0.329632 -0.326889 -0.307167 -0.295458 -0.288857 -0.280867 -0.275297 -0.266736 -0.250672 -0.249283 -0.237863 -0.226509 -0.212095 -0.102491 -0.060491 -0.035760 -0.029551 0.027978 0.059560 0.068518 0.083194 0.084517 0.090432 0.095673 0.099842 0.109448 0.114445 0.118435 0.123816 0.126444 0.127757 0.141111 0.146694 0.152272 0.158759 0.175056 0.184050 0.185481 0.194160 0.204412 0.214015 0.225811 0.231344 0.252872 0.254683 0.256918 0.262186 0.283781 0.287957 0.298106 0.305292 0.315414 0.316025 0.326369 0.334768 0.342771 0.343330 0.359238 0.363273 0.368148 0.369568 0.379252 0.383326 0.386426 0.403517 0.413163 0.416254 0.424029 0.431891 0.444361 0.457463 0.458628 0.464520 0.469350 0.477488 0.515424 0.527516 0.547566 0.561674 0.577263 0.597641 0.600933 0.604428 0.620532 0.627184 0.630376 0.639739 0.652781 0.667720 0.695066 0.696979 0.736611 0.768802 0.784953 0.808937 0.848170 0.860626 0.885807 0.886939 0.899335 0.908038 0.918556 0.933250 0.950597 0.957912 0.971859 0.976742 0.991211 1.006400 1.030689 1.042474 1.061193 1.077017 1.085429 1.116361 1.148873 1.155201 1.163208 1.198305 1.242520 1.262365 1.299205 1.337768 1.432301 1.457063 1.469635 1.540613 1.613537 1.655386 1.788030 22.248658 22.346438 22.479494 22.521237 22.536691 22.578107 22.607830 22.612183 22.635365 22.655192 22.747685 31.402334 31.467902 31.548821 41.466158 41.500033 41.531376 29.118333 29.118261 29.118899 22.044125 22.045548 22.047351 15.958653 15.956138 15.953525 15.958638 15.953063 15.958830 15.954751 15.955824 15.954882 15.955700 15.956137 1.941906 2.336773 2.545067 2.669029 2.208990 1.728910 1.661092 1.743162 1.622606 1.768232 1.750286 1.662029 1.661745 1.553144 1.642524 1.726979 1.341116 1.428970 1.356518 1.414054 1.514602 1.655104 1.429689 1.372857 1.529091 1.338499 1.405719 1.343400 1.518942 1.315194 1.196720 1.464402 1.754043 1.573185 2.024125 1.493464 1.665050 1.924992 2.240398 2.144045 2.119939 1.239525 2.042610 1.700771 2.270239 1.892531 1.385477 1.801716 1.869365 1.900373 2.242227 1.643305 1.828625 1.798629 1.529079 1.628688 1.902139 1.844459 1.517941 1.531839 1.323522 1.240118 1.355344 1.752647 1.507381 1.518574 1.803165 2.081694 1.731520 1.490156 1.515795 1.450417 1.544851 2.058688 1.671856 1.365025 1.489918 1.314654 1.526088 1.760209 1.513582 1.476695 1.550750 1.490625 1.503443 1.842694 1.957961 1.749155 1.797750 2.000840 1.595250 2.014613 1.724834 1.587537 1.883265 1.945720 1.856234 2.308249 2.682534 2.260996 2.461351 1.701866 1.729083 2.582176 2.176094 2.036387 2.052466 2.145854 1.916049 2.075486 2.270782 2.341508 2.201522 2.340000 3.127079 2.365204 1.867028 2.363387 2.134577 2.438085 2.245628 2.675504 2.301291 2.731602 2.603722 2.683828 2.779219 2.521053 2.805786 2.812843 2.932084 2.965504 2.826258 2.848918 2.883638 2.854073 2.677239 2.755647 2.852992 2.936195 2.911989 2.901792 2.842427 2.774254 2.759930 2.816787 2.600498 2.833757 2.743217 2.688701 2.775071 2.916530 2.868881 2.802271 3.249671 3.669629 3.301013 3.472368 4.370764 4.648750 4.782233 5.039998 57.410485 57.418414 57.411921 57.409007 57.405850 57.397666 57.393295 57.391892 57.376705 57.395170 57.381510 80.103852 80.045555 80.061435 105.853546 105.849939 105.844834 8.120967913144D+02 PT3622.600S 2018-01-23T23:13:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.421922 -0.441842 -0.427746 -0.230040 -0.110462 -0.028879 -0.160037 -0.186268 0.124160 -0.350392 -0.396752 0.443628 -0.371073 -0.373205 -0.192867 -0.191819 -0.245721 0.246161 0.267932 0.212570 0.220060 0.296805 0.353035 0.354774 0.271305 0.283148 0.345103 0.235987 0.236532 0.237823 0.00000 -14.06602 -9.98256 -9.97988 -9.96847 -9.96503 -9.95800 -9.94819 -9.93188 -9.92958 -9.92926 -9.92877 -9.92688 -1.04650 -0.95466 -0.93180 -0.91413 -0.84929 -0.83423 -0.78149 -0.71893 -0.70057 -0.68952 -0.64148 -0.61204 -0.59293 -0.56622 -0.55462 -0.54075 -0.51678 -0.47584 -0.46402 -0.45391 -0.45099 -0.44800 -0.44048 -0.42387 -0.41595 -0.40855 -0.39952 -0.39626 -0.38836 -0.35483 -0.35061 -0.34181 -0.32963 -0.32689 -0.30717 -0.29546 -0.28886 -0.28087 -0.27530 -0.26674 -0.25067 -0.24928 -0.23786 -0.22651 -0.21210 -0.10249 -0.06049 -0.03576 -0.02955 0.02798 0.05956 0.06852 0.08319 0.08452 0.09043 0.09567 0.09984 0.10945 0.11444 0.11844 0.12382 0.12644 0.12776 0.14111 0.14669 0.15227 0.15876 0.17506 0.18405 0.18548 0.19416 0.20441 0.21401 0.22581 0.23134 0.25287 0.25468 0.25692 0.26219 0.28378 0.28796 0.29811 0.30529 0.31541 0.31602 0.32637 0.33477 0.34277 0.34333 0.35924 0.36327 0.36815 0.36957 0.37925 0.38333 0.38643 0.40352 0.41316 0.41625 0.42403 0.43189 0.44436 0.45746 0.45863 0.46452 0.46935 0.47749 0.51542 0.52752 0.54757 0.56167 0.57726 0.59764 0.60093 0.60443 0.62053 0.62718 0.63038 0.63974 0.65278 0.66772 0.69507 0.69698 0.73661 0.76880 0.78495 0.80894 0.84817 0.86063 0.88581 0.88694 0.89933 0.90804 0.91856 0.93325 0.95060 0.95791 0.97186 0.97674 0.99121 1.00640 1.03069 1.04247 1.06119 1.07702 1.08543 1.11636 1.14887 1.15520 1.16321 1.19830 1.24252 1.26237 1.29920 1.33777 1.43230 1.45706 1.46963 1.54061 1.61354 1.65539 1.78803 22.24866 22.34644 22.47949 22.52124 22.53669 22.57811 22.60783 22.61218 22.63537 22.65519 22.74769 31.40233 31.46790 31.54882 41.46616 41.50003 41.53138 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85941 0.94947 0.91816 1.30837 1.16327 0.95347 0.50910 0.39593 0.23280 1.13236 0.85946 0.94324 0.92305 1.03496 1.19755 1.20076 0.24120 0.46775 0.46993 1.13236 0.85948 0.94790 0.90571 1.27493 0.98667 1.17301 0.48758 0.26562 0.40092 1.15938 0.83071 0.84867 0.75148 0.97285 0.94363 1.09759 0.14302 0.13685 0.36184 1.15992 0.83000 0.88884 0.86506 0.82689 1.09557 0.93822 -0.00994 0.26728 0.30812 1.16008 0.82997 0.91389 0.83180 1.07304 0.85381 0.89250 0.13525 0.05913 0.27230 1.17440 0.81402 0.73683 0.61089 0.88301 0.92581 0.75901 0.10904 0.12647 0.06058 1.17446 0.81404 0.74451 0.57148 0.90096 0.80511 0.83880 0.18318 0.07752 0.10106 1.17440 0.81405 0.77457 0.33070 0.90880 0.85533 0.81436 -0.14280 -0.05253 0.22897 1.17439 0.81424 0.74222 0.60557 0.94403 0.74497 0.90463 0.20605 0.07754 0.11135 1.17435 0.81415 0.76919 0.52939 0.83882 0.95917 0.82033 0.09556 0.19578 0.22439 1.17437 0.81413 0.77030 0.27357 0.82197 0.91462 0.84876 -0.08867 -0.13536 0.16455 1.17435 0.81412 0.75298 0.53594 0.94971 0.89002 0.78476 0.12968 0.09862 0.22535 1.17436 0.81411 0.75374 0.54695 0.90012 0.94279 0.78020 0.05553 0.17564 0.22250 1.17442 0.81414 0.75683 0.52849 0.90627 0.92819 0.76883 -0.05548 0.14319 0.22630 1.17442 0.81414 0.75661 0.52979 0.93078 0.90545 0.76716 0.08713 0.00228 0.22314 1.17442 0.81417 0.75718 0.53500 0.93363 0.90199 0.76614 0.11248 0.03458 0.21345 0.51401 0.25278 0.51308 0.21338 0.51373 0.28070 0.51442 0.27413 0.50966 0.20815 0.47847 0.16495 0.46493 0.16824 0.51213 0.22763 0.50949 0.20675 0.47943 0.16687 0.51463 0.25083 0.51467 0.25095 0.51480 0.24858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.422367 -0.470272 -0.434188 -0.246031 -0.169944 -0.021777 -0.200061 -0.211133 0.294152 -0.324981 -0.421143 0.441769 -0.355549 -0.365933 -0.191175 -0.190914 -0.243050 0.233210 0.273533 0.205566 0.211444 0.282187 0.356585 0.366830 0.260245 0.283759 0.353705 0.234535 0.234376 0.236623 0.00000 -1.51847300e+00 3.10518275e-01 1.42930999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8596 0.7893 0.3633 3.9562 -98.8456 -100.4472 -106.8204 11.5313 0.8942 10.1760 3.1921 1.5906 -4.7827 11.5313 0.8942 10.1760 -155.6550 -4.8134 -19.4706 -44.2657 20.2165 4.0291 -18.1101 8.3207 -6.9478 25.2144 -4635.8091 -1177.1355 -453.6805 141.3305 -71.3612 63.1980 107.8895 -39.3267 56.7061 -1081.9662 -1004.8646 -348.1981 170.4848 -1.9808 22.0399 0 -815.8219712 3.185E-9 1.541E-5 2.373259,1.1825481,-3.5558071,8.5732273,0.6648355,7.5655971 C01 [X(C11H13N3O3)] -1.518473 0.3105183 0.142931 @ 0.000013044 -0.000002248 0.000002627 0.000033609 0.000029908 0.000026400 -0.000024829 0.000006729 0.000017640 -0.000028381 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222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000244831 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5556.inp" -scrdir="/scratch/" chk=000244831-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244831 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000043 0.058848 0.018601 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.463776e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1176.5630905216 196 460 196 62 62 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903508 0.000000 4.912859 2.845864 0.000000 4.343046 4.125347 5.611784 0.000000 3.300741 2.761813 4.450820 1.378912 0.000000 4.457031 4.983941 6.306667 1.379162 2.318032 0.000000 1.477160 2.474786 3.871945 3.627608 2.521767 3.762852 0.000000 2.465753 1.485676 2.453453 4.262026 2.943926 4.766335 1.546289 0.000000 2.456291 3.006302 4.489177 2.171225 1.375069 2.283765 1.513315 2.556327 0.000000 3.876995 2.470073 1.463643 4.512521 3.385087 5.017173 2.616301 1.539547 3.163095 0.000000 3.400243 4.426011 5.694397 2.155541 2.267782 1.366073 2.664014 3.895928 1.423997 4.294402 0.000000 5.596839 4.931156 6.363413 1.433287 2.474890 2.463935 4.946300 5.354075 3.558074 5.478122 3.538487 0.000000 5.975882 4.671774 6.123659 2.463610 2.893928 3.739437 5.380722 5.428582 4.224444 5.534137 4.600725 1.414389 0.000000 6.711449 6.320198 7.634201 2.453832 3.739326 2.857334 6.079249 6.639837 4.601796 6.692218 4.180811 1.414975 2.465375 0.000000 7.348526 5.924163 7.242627 3.746583 4.303668 4.897618 6.788820 6.772162 5.624739 6.794785 5.901986 2.434132 1.410533 2.832175 0.000000 7.952665 7.284170 8.547544 3.739224 4.906694 4.266865 7.349610 7.768598 5.910263 7.759128 5.582606 2.433356 2.830938 1.409851 2.445499 0.000000 8.237113 7.124334 8.383323 4.248600 5.140750 5.116178 7.661579 7.833642 6.344695 7.811359 6.318304 2.815337 2.453072 2.453686 1.414211 1.414724 0.000000 2.049682 3.431553 4.205754 4.294764 3.378721 4.124658 1.103587 2.184648 2.146931 2.883076 2.844095 5.681576 6.261680 6.690898 7.668925 8.019614 8.453362 0.000000 2.619740 2.055058 2.671190 5.315132 3.989704 5.750018 2.161405 1.103877 3.482945 2.168883 4.764073 6.422016 6.452887 7.713344 7.778774 8.843578 8.880358 2.511865 0.000000 4.246995 2.780220 2.130116 3.735159 2.806449 4.305845 2.877453 2.190852 2.848604 1.110909 3.828382 4.590882 4.696858 5.746991 5.924101 6.779772 6.863145 3.239919 3.096048 0.000000 4.211331 3.434212 2.061045 5.124806 4.117543 5.372257 2.914860 2.191985 3.588442 1.103990 4.497786 6.196559 6.421003 7.304611 7.694209 8.439208 8.617978 2.746732 2.518139 1.802745 0.000000 3.716099 5.229946 6.329086 3.193574 3.328175 2.134083 3.109025 4.486046 2.275953 4.877409 1.086314 4.520821 5.654911 4.977647 6.924168 6.386689 7.242548 2.919454 5.209801 4.531739 4.856806 0.000000 0.996083 2.385939 4.822911 4.353065 3.216476 4.741924 2.001224 2.487015 2.782207 3.991316 3.898413 5.442195 5.605292 6.648191 6.926154 7.786868 7.915063 2.848825 2.650979 4.343670 4.545510 4.410199 0.000000 3.149968 1.005716 3.286986 3.232921 1.926745 4.233201 2.584830 2.016747 2.559843 2.723847 3.903692 3.940776 3.677684 5.339330 4.958468 6.280114 6.130605 3.616992 2.876629 2.617533 3.734963 4.834435 2.664024 0.000000 5.408071 3.741688 5.291993 2.690639 2.556677 4.067731 4.842612 4.663509 3.929205 4.839292 4.634336 2.177922 1.092734 3.451472 2.183535 3.923617 3.447670 5.802324 5.631329 4.129638 5.817115 5.720070 4.932320 2.786095 0.000000 6.749723 6.768906 8.030769 2.664352 4.042441 2.495633 6.117953 6.883035 4.605189 6.945546 3.858410 2.172140 3.447276 1.092710 3.924692 2.189624 3.452346 6.581802 7.938860 6.022603 7.420617 4.463823 6.835381 5.837121 4.341802 0.000000 4.819188 2.307383 0.995034 5.483853 4.266473 6.347566 3.963794 2.468917 4.524808 1.987916 5.833817 6.117456 5.697148 7.456261 6.768379 8.291790 7.999502 4.525142 2.716149 2.488415 2.857366 6.577613 4.529615 2.779841 4.764108 7.959126 0.000000 7.856454 6.122557 7.380104 4.628388 4.955294 5.864295 7.340464 7.128133 6.321037 7.139264 6.769119 3.425652 2.168409 3.927256 1.095084 3.439818 2.180252 8.276707 8.071954 6.337673 8.106948 7.821577 7.327415 5.228852 2.508524 5.019742 6.803766 0.000000 8.841582 8.332481 9.544831 4.618483 5.868272 4.911384 8.245665 8.750979 6.769147 8.713705 6.269860 3.425139 3.926044 2.167719 3.439399 1.095107 2.180161 8.848694 9.830337 7.713470 9.332746 6.962128 8.730354 7.331779 5.018712 2.518173 9.331936 4.347444 0.000000 9.291830 8.082095 9.281350 5.343538 6.213263 6.186750 8.734724 8.852351 7.434307 8.795223 7.406686 3.910277 3.444021 3.444570 2.180570 2.181423 1.094940 9.538230 9.887972 7.842455 9.617675 8.317938 8.931820 7.102324 4.352681 4.358995 8.865905 2.513868 2.514112 0.000000 C11H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1359999999999 AuxInfo=1/0/N:17,15,16,13,14,11,10,12,9,8,7,6,5,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.2,13.2/rA:30OOONN2N2CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s1;s2s7;s5s7;s3s8;s6s9;s4;s12;s12;s13;s14;s15s16;s7;s8;s10;s10;s11;s1;s2;s13;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8230350 0.2530927 0.2176556 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= 8256 NPrTT= 42591 LenC2= 7383 LenP2D= 24346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 191 191 191 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -815.520159369636 -814.986769316957 0.533390052678 -815.666893357840 -0.680124040882 -815.806967191095 -0.140073833256 -815.812045497636 -0.005078306541 -815.820175317534 -0.008129819898 -815.821671351839 -0.001496034304 -815.821821124918 -0.000149773080 -815.821888268764 -0.000067143846 -815.821892026592 -0.000003757828 -815.821973000656 -0.000080974064 -815.821972885108 0.000000115548 -815.821973230123 -0.000000345014 -815.821973280153 -0.000000050030 -815.821973303217 -0.000000023064 -815.821973304642 -0.000000001425 -815.821973304751 -0.000000000109 -815.821973304804 -0.000000000052 -815.821973305 18 8.120967412947e+02 -4.257902844548e+03 1.453421039427e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202029. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.93D-15 1.08D-09 XBig12= 4.51D+02 1.48D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.93D-15 1.08D-09 XBig12= 1.06D+02 2.63D+00. 90 vectors produced by pass 2 Test12= 8.93D-15 1.08D-09 XBig12= 5.30D-01 7.31D-02. 90 vectors produced by pass 3 Test12= 8.93D-15 1.08D-09 XBig12= 3.31D-04 1.16D-03. 69 vectors produced by pass 4 Test12= 8.93D-15 1.08D-09 XBig12= 5.69D-08 2.37D-05. 6 vectors produced by pass 5 Test12= 8.93D-15 1.08D-09 XBig12= 4.35D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 8.93D-15 1.08D-09 XBig12= 1.14D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.578 -21.104 148.933 4.207 21.806 93.628 380.452 -44.212 301.849 14.611 67.479 163.634 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1744.100S 2018-01-23T23:21:16.000+01:00 -18.77067 -18.76997 -18.75290 -14.13840 -14.07049 -14.06602 -9.98256 -9.97988 -9.96847 -9.96503 -9.95801 -9.94820 -9.93188 -9.92958 -9.92926 -9.92877 -9.92688 -1.04650 -0.95466 -0.93180 -0.91414 -0.84929 -0.83423 -0.78149 -0.71893 -0.70057 -0.68952 -0.64148 -0.61204 -0.59293 -0.56622 -0.55462 -0.54075 -0.51677 -0.47584 -0.46402 -0.45391 -0.45099 -0.44800 -0.44048 -0.42387 -0.41595 -0.40855 -0.39952 -0.39626 -0.38836 -0.35483 -0.35061 -0.34181 -0.32963 -0.32689 -0.30717 -0.29546 -0.28886 -0.28087 -0.27530 -0.26674 -0.25067 -0.24929 -0.23786 -0.22651 -0.21210 -0.10249 -0.06049 -0.03576 -0.02955 0.02797 0.05956 0.06852 0.08319 0.08452 0.09043 0.09566 0.09984 0.10944 0.11444 0.11843 0.12382 0.12645 0.12776 0.14111 0.14670 0.15227 0.15876 0.17506 0.18405 0.18548 0.19415 0.20441 0.21401 0.22581 0.23134 0.25289 0.25467 0.25692 0.26219 0.28378 0.28795 0.29810 0.30529 0.31543 0.31600 0.32637 0.33478 0.34278 0.34331 0.35923 0.36328 0.36815 0.36957 0.37926 0.38334 0.38644 0.40353 0.41316 0.41624 0.42402 0.43189 0.44434 0.45748 0.45864 0.46450 0.46936 0.47745 0.51545 0.52751 0.54755 0.56165 0.57726 0.59767 0.60093 0.60442 0.62053 0.62714 0.63035 0.63970 0.65279 0.66773 0.69507 0.69698 0.73662 0.76879 0.78495 0.80894 0.84815 0.86065 0.88580 0.88695 0.89933 0.90804 0.91855 0.93326 0.95060 0.95791 0.97186 0.97674 0.99122 1.00639 1.03069 1.04246 1.06118 1.07701 1.08542 1.11638 1.14887 1.15521 1.16320 1.19830 1.24250 1.26237 1.29920 1.33776 1.43228 1.45705 1.46963 1.54062 1.61352 1.65539 1.78803 22.24866 22.34643 22.47949 22.52124 22.53670 22.57810 22.60783 22.61218 22.63536 22.65519 22.74769 31.40233 31.46790 31.54882 41.46615 41.50003 41.53137 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.422364 -0.470265 -0.434205 -0.245992 -0.169911 -0.021783 -0.200353 -0.210967 0.294188 -0.324935 -0.421158 0.441648 -0.355426 -0.365900 -0.191133 -0.190896 -0.243052 0.233271 0.273517 0.205545 0.211452 0.282193 0.356592 0.366807 0.260206 0.283720 0.353708 0.234516 0.234356 0.236621 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N C C C C C C C C C C C -0.065772 -0.103458 -0.080497 -0.245992 -0.169911 -0.021783 0.032918 0.062550 0.294188 0.092062 -0.138965 0.441648 -0.095220 -0.082179 0.043383 0.043460 -0.006431 0.00000 -1.51970674e+00 -2.87691899e-01 -1.73431415e-01 2.17577593e+02 -2.11040815e+01 1.48933118e+02 4.20658135e+00 2.18061806e+01 9.36280857e+01 -12.3689 -4.8991 -0.0007 0.0001 0.0003 10.3847 23.2021 39.3750 62.2339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9542 39.2257 62.2211 84.2254 106.7541 110.1354 141.0994 176.9773 196.1997 256.2489 267.2929 314.5002 338.9901 354.2794 406.6205 437.1954 459.1083 478.0715 497.3769 501.1336 512.4363 608.0309 615.0105 653.8138 689.0999 694.4660 714.9627 724.7093 770.3448 776.8018 826.7695 849.0772 851.6181 928.5578 933.3264 935.0757 970.1336 984.1403 988.1584 988.9158 1001.2261 1014.3009 1023.8314 1057.2472 1060.8524 1075.7095 1083.3843 1123.7504 1167.0921 1171.8644 1174.4366 1182.9027 1216.6746 1236.7699 1276.3608 1291.4434 1310.4448 1320.6811 1333.1998 1354.2167 1371.5515 1385.2265 1388.7224 1402.7400 1414.6098 1452.0909 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