Gaussian 09 GINC-KIMIK2073 CBGUSER 000286101 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.12579999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31009.inp" -scrdir="/scratch/" chk=000286101.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286101 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 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 (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 1 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 7 12 24 4 12 13 25 26 5 14 14 27 28 8 9 15 10 16 17 11 18 19 11 20 21 22 23 13 14 1.4931 1.3781 1.0152 1.2944 1.4114 1.4425 1.0178 1.0172 1.2924 1.4142 1.3658 1.0078 1.0094 1.5459 1.5455 1.1207 1.537 1.1057 1.1025 1.5381 1.1024 1.1058 1.5423 1.103 1.1034 1.1034 1.1028 1.4247 1.4271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 7 7 12 4 13 13 25 2 4 14 14 27 1 1 1 8 8 9 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 2 3 3 12 5 5 6 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 24 24 12 25 26 26 5 14 27 28 28 8 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 13 13 12 14 14 6 13 13 122.1687 115.6679 118.8583 119.8267 110.6238 110.7758 108.3258 125.6859 119.3969 120.559 120.1442 118.9534 111.3519 108.8097 108.5577 105.6163 111.067 111.4194 106.9138 109.3977 112.1079 110.8716 112.259 105.3223 106.9133 112.5667 109.1254 112.1024 110.6209 105.528 107.41 110.885 110.8069 110.7346 111.0249 106.0262 107.4197 110.771 110.9469 110.9806 110.7411 106.028 117.9905 122.6899 119.2543 126.3975 117.2743 116.3173 116.934 119.515 123.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 12 12 12 24 24 24 7 7 24 24 12 4 4 25 25 26 26 2 4 4 27 27 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 2 2 3 3 12 12 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 6 6 7 7 7 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 7 7 12 12 12 12 4 12 12 13 13 13 13 5 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 8 9 15 8 9 15 2 13 2 13 5 1 13 12 14 12 14 14 6 13 5 13 5 13 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 3 14 3 14 5 6 5 6 89.4808 -154.5112 -33.0913 -69.7266 46.2814 167.7013 7.8158 -175.1486 166.3884 -16.5761 0.7119 176.4344 -0.7061 -57.3282 121.4258 62.8104 -118.4355 -0.2531 178.9155 -0.1956 3.5421 -177.386 176.7439 -4.1842 94.5371 -145.3393 -28.8892 -23.4145 96.709 -146.8409 -144.3465 -24.2229 92.2272 -96.3957 27.1257 143.9308 23.2468 146.7682 -96.4268 143.9491 -92.5295 24.2756 14.7377 -106.3786 136.1632 -104.4364 134.4472 16.989 138.0706 16.9542 -100.5039 -14.3238 -135.6796 106.8437 -138.1316 100.5125 -16.9642 104.3821 -16.9738 -134.4505 -0.2574 120.967 -121.554 120.9535 -117.8222 -0.3432 -121.5462 -0.3218 117.1572 2.0466 -176.7179 179.0463 0.2818 -178.73 2.2208 0.1511 -178.898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5831 LenP2D= 19754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.54D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00175 0.00300 0.00403 0.00479 0.01096 0.01558 0.01700 0.01789 0.01937 0.02004 0.02027 0.02057 0.02397 0.02513 0.03185 0.03760 0.04062 0.04107 0.04658 0.04772 0.04897 0.04959 0.05504 0.05556 0.05976 0.06572 0.07041 0.07198 0.07267 0.07440 0.08688 0.09571 0.11356 0.13086 0.13680 0.14794 0.15743 0.15893 0.16178 0.18396 0.20609 0.21175 0.22681 0.24441 0.24595 0.25290 0.25459 0.26198 0.26571 0.26991 0.27454 0.28472 0.29586 0.31776 0.33013 0.33086 0.33273 0.33315 0.33322 0.33350 0.33395 0.33433 0.33805 0.37244 0.38646 0.40419 0.41247 0.42505 0.44165 0.44861 0.45468 0.46183 0.46510 0.48226 0.52096 0.52876 0.67531 RFO step: Lambda=-3.97305245D-08. 1 2 3 0.00135364 0.00000388 0.00000000 0.00000697 0.00000590 0.00000590 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 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 A51 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 D74 D75 D76 D77 2.79980 2.60840 1.93334 2.59199 2.62894 2.66766 1.92385 1.92196 2.58092 2.62986 2.61978 1.92633 1.92257 2.93928 2.92400 2.08229 2.94724 2.09128 2.08207 2.94700 2.08844 2.08864 2.96653 2.08860 2.08682 2.08649 2.09322 2.69629 2.67706 2.14611 2.05280 2.03617 2.08700 2.10527 2.10463 2.05525 2.11733 2.08902 2.02831 2.10686 2.07707 1.97004 1.91204 1.87145 1.78949 1.94016 1.98241 1.83755 1.89048 1.94561 1.93058 1.98831 1.87007 1.82922 1.96878 1.88919 1.98134 1.91811 1.87556 1.85109 1.93519 1.93967 1.93067 1.94671 1.86191 1.84130 1.94532 1.93523 1.95828 1.92959 1.85585 2.04933 2.10527 2.12838 2.12251 2.14981 2.01079 2.00995 2.13294 2.14011 1.33947 -2.96172 -0.80301 -1.46254 0.51945 2.67816 0.03976 -3.12309 2.84477 -0.31808 -0.01133 -3.12513 0.03802 -0.80263 2.35317 2.54639 -0.58099 -0.02464 -3.12626 0.03542 0.04157 -3.12020 2.78355 -0.37823 1.41355 -2.80397 -0.75070 -0.64185 1.42383 -2.80609 -2.76599 -0.70031 1.35295 -1.40943 0.75448 2.82742 0.68669 2.85060 -1.35964 2.78173 -1.33754 0.73540 0.35404 -1.74269 2.47270 -1.68449 2.50197 0.43417 2.49101 0.39428 -1.67351 -0.47086 -2.60064 1.61868 -2.62673 1.52668 -0.53719 1.55558 -0.57420 -2.63807 0.07006 2.19146 -2.02320 2.16972 -1.99207 0.07646 -2.04407 0.07733 2.14586 0.00846 3.13691 3.12781 -0.02693 3.11851 -0.00149 -0.00971 -3.12971 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00009 0.00004 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-0.00430 -0.00422 0.00012 -0.00008 -0.00021 -0.00038 -0.00025 0.00287 0.00300 0.00013 0.00014 0.00016 0.00017 0.00018 0.00020 0.00016 0.00017 0.00019 0.00012 0.00015 0.00013 0.00002 0.00004 0.00002 0.00000 0.00003 0.00000 -0.00030 -0.00031 -0.00034 -0.00037 -0.00038 -0.00040 -0.00031 -0.00032 -0.00034 -0.00022 -0.00025 -0.00026 -0.00025 -0.00028 -0.00029 -0.00027 -0.00030 -0.00032 0.00031 0.00037 0.00035 0.00032 0.00038 0.00036 0.00035 0.00040 0.00039 0.00010 0.00002 0.00028 0.00021 -0.00004 -0.00017 0.00004 -0.00009 -0.00003 0.00002 0.00000 0.00006 -0.00002 -0.00005 -0.00008 -0.00005 -0.00013 0.00013 -0.00004 0.00001 0.00001 -0.00003 0.00001 0.00003 0.00007 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00007 0.00008 0.00010 -0.00001 0.00001 0.00008 0.00008 0.00010 0.00003 -0.00002 0.00000 -0.00017 0.00008 0.00008 0.00000 0.00007 -0.00001 -0.00003 -0.00011 0.00000 -0.00005 -0.00008 0.00009 0.00003 0.00001 -0.00006 -0.00002 0.00009 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-0.00064 -0.00067 -0.00072 -0.00066 -0.00069 -0.00074 0.00083 0.00086 0.00093 0.00086 0.00089 0.00096 0.00091 0.00093 0.00101 -0.00006 -0.00001 -0.00006 -0.00001 0.00024 0.00006 0.00019 0.00001 2.79975 2.60816 1.93337 2.59195 2.62908 2.66800 1.92383 1.92196 2.58071 2.63018 2.61954 1.92632 1.92256 2.93928 2.92397 2.08233 2.94732 2.09126 2.08206 2.94696 2.08846 2.08865 2.96649 2.08859 2.08683 2.08649 2.09321 2.69636 2.67698 2.14640 2.05336 2.03603 2.08688 2.10525 2.10449 2.05514 2.11756 2.08892 2.02872 2.10703 2.07757 1.97002 1.91204 1.87160 1.78948 1.94010 1.98232 1.83760 1.89047 1.94553 1.93064 1.98829 1.87008 1.82915 1.96879 1.88922 1.98133 1.91817 1.87554 1.85110 1.93521 1.93961 1.93068 1.94670 1.86195 1.84125 1.94535 1.93518 1.95832 1.92956 1.85590 2.04931 2.10530 2.12837 2.12236 2.14990 2.01085 2.00978 2.13290 2.14032 1.33929 -2.96192 -0.80322 -1.46514 0.51684 2.67553 0.03980 -3.12305 2.84733 -0.31552 -0.01127 -3.12524 0.03791 -0.80967 2.34607 2.54095 -0.58650 -0.02452 -3.12634 0.03517 0.04146 -3.12015 2.78645 -0.37516 1.41380 -2.80362 -0.75040 -0.64159 1.42418 -2.80578 -2.76559 -0.69982 1.35340 -1.40914 0.75471 2.82766 0.68696 2.85081 -1.35942 2.78189 -1.33745 0.73550 0.35336 -1.74338 2.47198 -1.68523 2.50122 0.43339 2.49024 0.39350 -1.67432 -0.47155 -2.60136 1.61790 -2.62737 1.52601 -0.53792 1.55492 -0.57489 -2.63882 0.07089 2.19232 -2.02227 2.17058 -1.99118 0.07743 -2.04317 0.07826 2.14686 0.00840 3.13690 3.12775 -0.02693 3.11875 -0.00143 -0.00952 -3.12970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000011 0.008520 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.989674e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 7 12 24 4 12 13 25 26 5 14 14 27 28 8 9 15 10 16 17 11 18 19 11 20 21 22 23 13 14 1.4816 1.3803 1.0231 1.3716 1.3912 1.4117 1.0181 1.0171 1.3658 1.3917 1.3863 1.0194 1.0174 1.5554 1.5473 1.1019 1.5596 1.1067 1.1018 1.5595 1.1052 1.1053 1.5698 1.1052 1.1043 1.1041 1.1077 1.4268 1.4166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 7 7 12 4 13 13 25 2 4 14 14 27 1 1 1 8 8 9 7 7 7 10 10 16 7 7 7 11 11 18 8 8 8 11 11 20 9 9 9 10 10 22 1 1 2 3 3 12 5 5 6 1 1 1 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 24 24 12 25 26 26 5 14 27 28 28 8 9 15 9 15 15 10 16 17 16 17 17 11 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 2 13 13 12 14 14 6 13 13 122.9631 117.6167 116.664 119.5764 120.6233 120.5864 117.7571 121.3139 119.6921 116.2138 120.7144 119.0071 112.8749 109.5517 107.2261 102.5301 111.163 113.584 105.284 108.3164 111.4754 110.6142 113.9217 107.1473 104.8067 112.8027 108.2425 113.5223 109.8993 107.4617 106.0597 110.8782 111.1347 110.6195 111.5385 106.6797 105.4987 111.4586 110.8803 112.201 110.5572 106.3324 117.4178 120.6231 121.9474 121.611 123.1748 115.2096 115.1615 122.2086 122.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 12 12 12 24 24 24 7 7 24 24 12 4 4 25 25 26 26 2 4 4 27 27 28 28 1 1 1 9 9 9 15 15 15 1 1 1 8 8 8 15 15 15 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 1 1 2 2 3 3 12 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 5 5 6 6 6 6 7 7 7 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 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 7 7 7 7 7 7 12 12 12 12 4 12 12 13 13 13 13 5 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 8 9 15 8 9 15 2 13 2 13 5 1 13 12 14 12 14 14 6 13 5 13 5 13 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 11 20 21 11 20 21 11 20 21 10 22 23 10 22 23 10 22 23 9 22 23 9 22 23 9 22 23 3 14 3 14 5 6 5 76.746 -169.6939 -46.0091 -83.7975 29.7626 153.4473 2.2783 -178.94 162.9935 -18.2248 -0.6489 -179.057 2.1785 -45.9875 134.8266 145.8975 -33.2884 -1.4115 -179.1216 2.0295 2.382 -178.7744 159.4854 -21.671 80.9902 -160.6554 -43.012 -36.7751 81.5793 -160.7772 -158.4793 -40.1249 77.5186 -80.7545 43.2284 161.9992 39.3446 163.3275 -77.9017 159.3816 -76.6355 42.1352 20.2849 -99.8486 141.6754 -96.5144 143.3521 24.8761 142.7244 22.5909 -95.8851 -26.9784 -149.0055 92.7433 -150.5005 87.4723 -30.7789 89.1279 -32.8992 -151.1505 4.014 125.5613 -115.9208 124.3158 -114.137 4.3809 -117.1167 4.4305 122.9485 0.4849 179.7318 179.2104 -1.5427 178.6777 -0.0853 -0.5561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12579999999997 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.391039 0.000000 3.025309 3.814080 0.000000 3.573573 1.294395 4.193365 0.000000 4.128748 2.301631 3.750880 1.292408 0.000000 4.908330 4.107841 2.846918 3.550531 2.369622 0.000000 1.493080 2.840685 4.514721 4.134520 5.020508 6.217377 0.000000 2.509948 3.551374 5.206387 4.750481 5.647244 6.853769 1.545893 0.000000 2.470986 4.251094 5.260736 5.531183 6.356419 7.334176 1.545471 2.462630 0.000000 3.294638 4.929086 5.761569 6.157602 6.944627 7.837549 2.476866 1.537045 2.482855 0.000000 3.278520 5.265945 5.795921 6.554643 7.320522 8.108330 2.477342 2.481873 1.538072 1.542277 0.000000 1.378132 1.411401 2.559262 2.341974 2.755889 3.708014 2.513879 3.344498 3.742770 4.421606 4.619490 0.000000 2.459680 2.446895 1.442526 2.754111 2.454646 2.460952 3.835860 4.570249 4.897624 5.476201 5.653595 1.424735 0.000000 3.714039 2.747604 2.450392 2.337639 1.414194 1.365787 4.932502 5.605672 6.123485 6.683838 6.965295 2.422707 1.427145 0.000000 2.133171 2.445019 5.009173 3.661865 4.723819 6.272337 1.120724 2.211640 2.215753 3.390581 3.392215 2.662210 4.072568 4.926587 0.000000 3.382717 3.874326 6.149745 4.988188 6.037791 7.528148 2.178914 1.105674 3.015076 2.189973 3.116857 4.038917 5.351823 6.231665 2.357071 0.000000 2.600387 3.297552 4.802209 4.350151 5.124773 6.244309 2.210905 1.102482 3.384313 2.204939 3.358356 3.079108 4.133493 5.060682 2.794101 1.755624 0.000000 2.544614 4.490846 4.908492 5.707476 6.383547 7.114814 2.216207 3.387532 1.102449 3.358222 2.203877 3.783098 4.732730 5.997475 2.805836 4.048043 4.161836 0.000000 3.344282 4.697773 6.209994 5.938583 6.890216 8.093736 2.175099 3.009463 1.105778 3.114715 2.187778 4.467941 5.714667 6.833827 2.358274 3.188114 4.040197 1.758080 0.000000 3.499006 5.253065 5.449416 6.413498 7.034325 7.638294 3.126293 2.188154 3.240803 1.103041 2.190868 4.547391 5.370314 6.605446 4.141526 3.003734 2.367292 3.905363 4.050771 0.000000 4.329375 5.735780 6.834660 6.935328 7.801228 8.818861 3.333228 2.187416 3.247940 1.103371 2.194789 5.394192 6.496809 7.645379 4.066383 2.342842 2.827561 4.208676 3.595856 1.762422 0.000000 4.309211 6.169183 6.878549 7.462665 8.302620 9.180787 3.330641 3.242565 2.187903 2.194265 1.103417 5.637645 6.721722 8.015035 4.064294 3.592459 4.206001 2.826217 2.338793 2.921771 2.333225 0.000000 3.481742 5.729430 5.509866 6.986339 7.592353 8.058691 3.131031 3.243914 2.189682 2.190789 1.102828 4.840263 5.646304 7.035682 4.147441 4.055031 3.910470 2.366584 3.002567 2.323368 2.918373 1.762310 0.000000 1.015206 3.301725 2.724541 4.395833 4.756523 5.093731 2.138473 2.868039 2.652831 3.203924 3.088800 2.068917 2.672381 4.071740 3.017881 3.897205 2.912687 2.551546 3.694040 3.146954 4.303172 4.173600 2.974389 0.000000 2.984498 4.146775 1.017810 4.665473 4.346495 3.561324 4.440593 5.338520 4.916445 5.760038 5.523291 2.836687 2.037430 3.131071 4.961341 6.306337 5.136560 4.374540 5.845844 5.523617 6.860499 6.559510 5.152467 2.582685 0.000000 3.072212 4.175375 1.017176 4.682224 4.345208 3.511013 4.482318 4.907921 5.198753 5.290591 5.465425 2.870324 2.038742 3.114612 5.150959 5.913247 4.421119 4.957005 6.227357 4.813999 6.336416 6.557803 5.105151 2.547461 1.649733 0.000000 5.766047 4.644999 3.853514 3.837036 2.550046 1.007794 7.000146 7.619211 8.174823 8.688700 9.002301 4.491632 3.367795 2.068973 6.943519 8.210306 6.982663 7.982002 8.875946 8.522254 9.638615 10.063369 9.005091 6.032682 4.537358 4.504987 0.000000 5.101449 4.750977 2.515244 4.389155 3.296300 1.009404 6.514106 7.158079 7.495759 7.977530 8.172793 4.077876 2.681100 2.066133 6.713225 7.939017 6.564602 7.180833 8.333637 7.676947 8.997589 9.258518 7.986213 5.091666 3.186450 3.144164 1.737661 0.000000 1.5829367 0.3561868 0.3176378 -14.00324 -9.98161 -9.98127 -9.94561 -9.93787 -9.89726 -9.89675 -9.89459 -9.89125 -0.99075 -0.88228 -0.86884 -0.83371 -0.79718 -0.75871 -0.71131 -0.65208 -0.64942 -0.60570 -0.59536 -0.53941 -0.51796 -0.51140 -0.49571 -0.47086 -0.45990 -0.45781 -0.43833 -0.43101 -0.41810 -0.39890 -0.39182 -0.37823 -0.34011 -0.31638 -0.31127 -0.30916 -0.30665 -0.30303 -0.29887 -0.29237 -0.27442 -0.24138 -0.20538 -0.19653 -0.18728 -0.15518 -0.05517 -0.03627 0.01938 0.06083 0.07300 0.07949 0.08347 0.09632 0.10640 0.11131 0.11915 0.12526 0.12691 0.12979 0.13644 0.14902 0.15875 0.17233 0.17892 0.19432 0.20627 0.21404 0.22687 0.23916 0.25895 0.26214 0.26589 0.26963 0.27444 0.27920 0.28236 0.29181 0.29580 0.30029 0.30214 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7.178685 8.248364 2.164834 2.777671 1.105263 2.977817 2.197033 4.605671 5.816685 6.993012 2.449051 2.727927 3.834878 1.782144 0.000000 3.268118 4.643848 4.998509 5.749286 6.324320 7.005391 3.071447 2.209653 3.274963 1.105239 2.215377 4.086625 4.878986 5.958068 4.087980 3.057108 2.433415 4.059851 3.957006 0.000000 4.222351 5.429689 6.499453 6.612533 7.449986 8.467275 3.367988 2.212204 3.231424 1.104299 2.226357 5.174072 6.237296 7.294167 4.188997 2.389211 2.840745 4.236975 3.408407 1.772471 0.000000 4.156039 6.095538 6.327195 7.437150 8.163797 8.839715 3.390176 3.304895 2.216055 2.234562 1.104121 5.474990 6.426107 7.730524 4.248704 3.596441 4.282865 2.787910 2.411725 2.937080 2.393752 0.000000 3.091844 5.300127 4.725128 6.574608 7.054673 7.380546 2.996376 3.223979 2.211408 2.216408 1.107683 4.367730 5.042141 6.402652 4.040084 3.991074 3.943733 2.456347 3.076768 2.349329 2.979770 1.770280 0.000000 1.023081 3.266617 2.511218 4.422406 4.722036 5.014115 2.155712 3.025015 2.602299 3.141286 2.829862 2.054115 2.607002 3.992766 2.973996 4.024761 3.265201 2.597111 3.674483 3.056416 4.243096 3.891095 2.484833 0.000000 2.804793 4.160854 1.018057 4.831019 4.513487 3.789723 4.214427 5.222544 4.639522 5.387970 4.969770 2.817275 2.119763 3.310207 4.699901 6.209205 5.236506 4.207710 5.674342 5.099488 6.485866 5.942266 4.347012 2.294243 0.000000 3.792508 4.539014 1.017057 4.836644 4.143016 2.783412 5.260520 5.915037 5.928258 6.051179 5.995886 3.342388 2.118569 2.783969 5.785245 6.968171 5.629854 5.705663 6.990374 5.484420 7.104882 7.010267 5.329802 3.341353 1.742208 0.000000 5.721812 4.640086 3.951351 3.816798 2.453102 1.019371 6.964654 7.475860 8.187694 8.247400 8.622475 4.452205 3.347136 2.051702 6.980368 8.288398 6.792099 8.151775 9.039560 7.800129 9.218479 9.724482 8.315867 5.939588 4.792934 3.778722 0.000000 5.110699 4.794154 2.694220 4.444901 3.264001 1.017381 6.524282 7.220261 7.500846 7.751441 7.863916 4.103126 2.715844 2.097078 6.709971 8.151992 6.727734 7.293694 8.454120 7.269498 8.795759 8.935930 7.378749 5.066915 3.432065 2.345685 1.754990 0.000000 1.4984772 0.3788129 0.3319071 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 32214 LenC2= 5860 LenP2D= 19886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.60D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -640.612218170675 -640.662743161732 -0.050524991057 -640.839208273114 -0.176465111383 -640.835895601239 0.003312671875 -640.852131764018 -0.016236162779 -640.855862760921 -0.003730996903 -640.856228479930 -0.000365719009 -640.856246509646 -0.000018029717 -640.856250975833 -0.000004466186 -640.856279297956 -0.000028322123 -640.856279438602 -0.000000140646 -640.856279516219 -0.000000077617 -640.856279579741 -0.000000063522 -640.856279588531 -0.000000008790 -640.856279589242 -0.000000000712 -640.856279589271 -0.000000000029 -640.856279589296 -0.000000000025 -640.856279589317 -0.000000000021 -640.856279589 18 6.383073357385e+02 -3.282304044145e+03 1.108556227775e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25279112e+00 -2.67465492e+00 3.73478779e-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 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002795716 0.017567961 0.000058909 0.065563644 -0.024189836 -0.001384655 0.007582648 0.003389722 -0.000596380 -0.009113420 0.062509255 -0.006795536 -0.056323596 -0.041228658 0.008303083 0.005550937 -0.000009406 -0.002115007 -0.009826526 0.002187623 -0.009664480 -0.001616656 0.012424823 0.002971133 0.002645875 0.006158852 -0.008446561 0.005847364 -0.001788430 0.011411722 0.010811148 -0.007842425 -0.001890188 -0.009457946 -0.004325829 -0.001611286 -0.016645717 0.005936881 0.000133298 0.012536772 0.008519173 0.000627069 -0.002172889 -0.012674508 0.007009247 0.001070242 0.000091818 -0.001513040 -0.002507819 0.000099293 -0.001487236 -0.003142045 0.000125980 -0.000879168 0.000190982 0.000882787 0.001433641 -0.000383310 -0.001605624 0.001280783 0.000318510 0.000080490 0.001054501 0.000909642 -0.000900280 -0.000399552 0.000061452 -0.002385298 0.000383725 -0.000934963 -0.007257370 -0.000312194 0.000883727 -0.009030189 -0.011267727 0.001225967 -0.007762870 0.013137404 -0.005640793 0.009232178 -0.000402993 0.005362484 -0.008206112 0.000961487 0.065563644 0.014112160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -640.875480780616 -640.875543183347 -0.000062402731 -640.875534700812 0.000008482535 -640.875544549768 -0.000009848955 -640.875539388944 0.000005160824 -640.875539011108 0.000000377836 -640.875539612754 -0.000000601647 -640.875539686397 -0.000000073642 -640.875539722585 -0.000000036188 -640.875539723278 -0.000000000693 -640.875539723492 -0.000000000214 -640.875539723519 -0.000000000027 -640.875539723510 0.000000000009 -640.875539724 13 6.378287014941e+02 -3.288838728490e+03 1.112232279732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.042098 -14.025632 -14.020870 -14.020157 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163 164 165 166 167 168 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15912 0.83115 0.81884 0.73701 0.95141 0.97893 1.18500 0.09952 0.16407 0.47769 1.16000 0.82995 0.90758 0.78937 0.97294 0.98757 0.88770 0.13604 0.16304 0.30845 1.15902 0.83147 0.80671 0.74728 1.13689 0.93772 1.07812 0.44836 0.19637 0.37006 1.16041 0.82959 0.94500 0.84998 0.81355 1.10018 0.80981 0.05206 0.28791 0.27096 1.16001 0.82999 0.91087 0.77266 1.05583 0.89575 0.89493 0.25290 0.06066 0.30865 1.15908 0.83135 0.81892 0.74667 0.97006 0.99147 1.18609 0.22364 0.19512 0.51727 1.17440 0.81411 0.73716 0.55447 0.81160 0.86056 0.90415 0.00841 0.09304 0.09527 1.17432 0.81419 0.72638 0.62408 0.90312 0.88780 0.86215 0.19142 0.13531 0.12765 1.17431 0.81417 0.72325 0.64674 0.87509 0.89407 0.88707 0.13793 0.19896 0.14302 1.17432 0.81429 0.72412 0.61831 0.89582 0.86716 0.88307 0.17569 0.13473 0.13837 1.17434 0.81428 0.72499 0.61608 0.91306 0.89242 0.83701 0.23932 0.17394 0.07813 1.17435 0.81416 0.77505 0.24280 0.87135 0.89566 0.80320 -0.01705 0.03584 0.20462 1.17421 0.81416 0.74576 0.33958 0.91665 0.81732 0.88491 0.01015 0.01873 0.21263 1.17438 0.81413 0.77518 0.24190 0.87668 0.87218 0.80916 0.06746 -0.00728 0.20342 0.51552 0.21332 0.51424 0.27465 0.51235 0.23175 0.51394 0.25704 0.51358 0.27192 0.51623 0.26374 0.51580 0.26513 0.51564 0.25653 0.51702 0.27738 0.49559 0.20895 0.49214 0.19789 0.49276 0.19705 0.48613 0.17901 0.49432 0.20664 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 N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.402741 -0.142637 -0.711995 -0.119466 -0.142257 -0.639660 -0.053177 -0.446414 -0.494607 -0.425881 -0.463573 0.200008 0.065902 0.172786 0.271158 0.211104 0.255904 0.229011 0.214496 0.220030 0.219070 0.227827 0.205605 0.295455 0.309972 0.310183 0.334856 0.299040 0.00000 7.11893374e-01 -3.12077196e+00 -3.45736392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8095 -7.9322 -0.8788 8.1833 -73.1898 -81.4501 -84.9718 17.9237 0.3052 0.7304 6.6808 -1.5795 -5.1013 17.9237 0.3052 0.7304 -62.3101 -38.0387 -13.0796 -11.8759 -40.6387 -6.5518 -5.8747 8.4118 -9.9393 2.2866 -3028.9275 -703.6359 -315.0396 172.5528 1.5130 63.4190 -17.2519 18.7152 -18.4678 -671.9697 -644.2909 -176.0980 -15.7648 4.5094 -20.4025 0 -640.8755397 4.132E-9 2.242E-5 4.9669747,-1.1743184,-3.7926563,13.3258482,0.22693,0.5430604 C01 [X(C8H14N6)] 0.7118934 -3.120772 -0.3457364 @ 0.000023082 -0.000001167 0.000006033 0.000028155 -0.000028172 -0.000013443 -0.000017857 -0.000010391 -0.000022607 -0.000094281 -0.000052618 0.000025665 0.000060672 0.000095771 -0.000010924 -0.000020647 0.000013886 0.000008158 -0.000011727 -0.000014107 0.000013270 0.000008608 0.000020996 -0.000005955 -0.000001801 0.000008841 -0.000003311 0.000003139 -0.000020829 0.000003427 0.000003226 0.000007616 0.000003533 0.000001688 0.000019986 0.000010767 -0.000008285 0.000026111 0.000013610 0.000032547 -0.000077745 -0.000010261 0.000008582 0.000009431 -0.000010422 -0.000007250 -0.000002372 -0.000000594 0.000001789 -0.000007541 -0.000006763 -0.000001012 0.000001351 -0.000002833 -0.000002726 0.000002906 -0.000001672 0.000005548 0.000000017 0.000000209 0.000002715 0.000005199 -0.000009206 -0.000002126 -0.000004484 -0.000004839 -0.000007969 0.000000073 -0.000002273 0.000001543 -0.000002175 -0.000004553 -0.000024191 0.000009118 0.000011376 0.000022275 0.000010870 0.000005859 -0.000006727 0.000004292 0.000010285 0.000003031 -0.000014862 -0.000002534 180.12579999999997 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000286101 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H14N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.12579999999997 0 1 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32134.inp" -scrdir="/scratch/" chk=000286101-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286101 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 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 (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| 0.000245 0.000056 0.013911 0.003864 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.708256e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.9022124040 168 392 168 52 52 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 28 28 28 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 0 180.12579999999997 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368349 0.000000 2.869908 3.755462 0.000000 3.627334 1.371623 4.235183 0.000000 4.147438 2.386188 3.762239 1.365766 0.000000 4.887672 4.150749 2.936438 3.608613 2.345036 0.000000 1.481587 2.827481 4.350288 4.197889 5.070492 6.210113 0.000000 2.531000 3.296183 5.150919 4.529631 5.486598 6.787512 1.555402 0.000000 2.474606 4.330745 5.047268 5.700869 6.485731 7.348471 1.547315 2.420275 0.000000 3.153978 4.562203 5.413381 5.789009 6.549299 7.461052 2.475999 1.559612 2.490919 0.000000 3.083477 5.064596 5.288906 6.395256 7.076758 7.743563 2.461610 2.500262 1.559487 1.569817 0.000000 1.380308 1.391173 2.477920 2.387550 2.768478 3.704940 2.515107 3.268604 3.788787 4.152055 4.387911 0.000000 2.438746 2.464102 1.411668 2.823597 2.458702 2.458882 3.819928 4.544052 4.893086 5.181604 5.331474 1.426816 0.000000 3.683685 2.768384 2.487622 2.384327 1.391664 1.386326 4.914795 5.492612 6.147337 6.296911 6.628376 2.400944 1.416640 0.000000 2.091945 2.585138 4.822182 3.882298 4.910201 6.321737 1.101901 2.207027 2.229950 3.433033 3.440859 2.702576 4.076728 4.977920 0.000000 3.437944 3.855640 6.169056 5.023128 6.138839 7.663455 2.173903 1.106657 2.816565 2.207354 3.063379 4.113642 5.469920 6.324691 2.409000 0.000000 2.700462 2.790686 4.951939 3.835561 4.771560 6.186347 2.210881 1.101786 3.394394 2.244966 3.415374 2.973104 4.166119 4.907323 2.684252 1.776962 0.000000 2.649995 4.685054 4.810373 6.013298 6.656037 7.271397 2.222842 3.414283 1.105157 3.440949 2.242560 3.951589 4.857288 6.165677 2.724253 3.873496 4.285711 0.000000 3.398053 4.895999 6.083406 6.249299 7.178685 8.248365 2.164834 2.777671 1.105264 2.977817 2.197034 4.605671 5.816685 6.993012 2.449052 2.727927 3.834878 1.782145 0.000000 3.268118 4.643848 4.998509 5.749286 6.324321 7.005391 3.071446 2.209653 3.274962 1.105238 2.215375 4.086625 4.878986 5.958069 4.087980 3.057107 2.433415 4.059851 3.957006 0.000000 4.222351 5.429689 6.499453 6.612533 7.449986 8.467276 3.367988 2.212204 3.231425 1.104299 2.226357 5.174072 6.237296 7.294168 4.188998 2.389210 2.840745 4.236976 3.408408 1.772470 0.000000 4.156039 6.095538 6.327195 7.437150 8.163798 8.839715 3.390177 3.304895 2.216055 2.234562 1.104122 5.474990 6.426107 7.730524 4.248705 3.596441 4.282864 2.787911 2.411725 2.937080 2.393752 0.000000 3.091844 5.300127 4.725127 6.574607 7.054673 7.380546 2.996377 3.223979 2.211408 2.216407 1.107683 4.367729 5.042141 6.402651 4.040085 3.991074 3.943733 2.456348 3.076769 2.349329 2.979770 1.770281 0.000000 1.023081 3.266617 2.511218 4.422406 4.722037 5.014115 2.155712 3.025015 2.602298 3.141285 2.829861 2.054115 2.607002 3.992766 2.973996 4.024761 3.265201 2.597112 3.674484 3.056416 4.243096 3.891095 2.484832 0.000000 2.804793 4.160854 1.018056 4.831018 4.513487 3.789723 4.214427 5.222544 4.639522 5.387969 4.969769 2.817276 2.119762 3.310207 4.699901 6.209205 5.236506 4.207710 5.674342 5.099488 6.485866 5.942267 4.347012 2.294244 0.000000 3.792509 4.539014 1.017058 4.836644 4.143017 2.783412 5.260520 5.915037 5.928259 6.051179 5.995886 3.342389 2.118569 2.783969 5.785246 6.968172 5.629855 5.705663 6.990374 5.484421 7.104882 7.010267 5.329802 3.341353 1.742208 0.000000 5.721812 4.640086 3.951352 3.816799 2.453102 1.019371 6.964654 7.475860 8.187694 8.247400 8.622475 4.452205 3.347136 2.051702 6.980369 8.288398 6.792100 8.151775 9.039561 7.800129 9.218479 9.724483 8.315867 5.939588 4.792934 3.778722 0.000000 5.110699 4.794154 2.694220 4.444901 3.264002 1.017381 6.524282 7.220262 7.500846 7.751441 7.863916 4.103127 2.715845 2.097078 6.709971 8.151993 6.727734 7.293695 8.454121 7.269498 8.795759 8.935931 7.378749 5.066916 3.432066 2.345684 1.754990 0.000000 C8H14N6 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 0 180.12579999999997 AuxInfo=1/0/N:10,11,8,9,7,13,14,12,3,6,1,5,2,4/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.2,13.2,14.2/rA:28NN2NN2N2NCCCCCC3C3C3HHHHHHHHHHHHHH/rB:;;s2;s4;;s1;s7;s7;s8;s9s10;s1s2;s3s12;s5s6s13;s7;s8;s8;s9;s9;s10;s10;s11;s11;s1;s3;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4984773 0.3788129 0.3319071 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= 6328 NPrTT= 32214 LenC2= 5860 LenP2D= 19886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.60D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -640.640736804404 -640.723505503002 -0.082768698599 -640.832766530328 -0.109261027325 -640.833019621958 -0.000253091630 -640.872724932065 -0.039705310107 -640.875256970081 -0.002532038016 -640.875491692821 -0.000234722740 -640.875536464964 -0.000044772142 -640.875546375313 -0.000009910350 -640.875547406837 -0.000001031524 -640.875556615878 -0.000009209041 -640.875556791124 -0.000000175246 -640.875556787976 0.000000003148 -640.875556915195 -0.000000127219 -640.875556940174 -0.000000024978 -640.875556940687 -0.000000000513 -640.875556940785 -0.000000000098 -640.875556940787 -0.000000000002 -640.875556941 18 6.378287082288e+02 -3.288838858436e+03 1.112232380862e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191916. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.93D-15 1.15D-09 XBig12= 3.74D+02 1.19D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.93D-15 1.15D-09 XBig12= 1.92D+02 2.95D+00. 84 vectors produced by pass 2 Test12= 6.93D-15 1.15D-09 XBig12= 5.04D-01 8.07D-02. 84 vectors produced by pass 3 Test12= 6.93D-15 1.15D-09 XBig12= 2.36D-04 1.62D-03. 52 vectors produced by pass 4 Test12= 6.93D-15 1.15D-09 XBig12= 3.32D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 6.93D-15 1.15D-09 XBig12= 2.46D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.15D-09 XBig12= 5.02D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 396 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.758 0.888 131.048 10.611 1.488 84.037 330.500 -0.887 284.781 37.182 7.923 135.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1217.700S 2018-03-28T04:04:55.000+02:00 -14.04209 -14.02563 -14.02088 -14.02016 -14.00728 -14.00492 -9.98048 -9.97591 -9.95849 -9.93281 -9.89808 -9.89801 -9.89117 -9.88374 -0.95262 -0.87586 -0.86765 -0.83151 -0.78230 -0.74937 -0.70936 -0.64326 -0.64005 -0.61402 -0.58561 -0.53898 -0.51379 -0.50903 -0.50063 -0.48267 -0.46570 -0.45270 -0.43889 -0.42141 -0.41852 -0.39252 -0.38874 -0.36840 -0.33079 -0.31102 -0.30848 -0.30226 -0.29959 -0.29509 -0.29347 -0.28844 -0.27554 -0.25173 -0.20332 -0.19647 -0.18089 -0.17417 -0.06343 -0.03284 0.01903 0.04791 0.07423 0.08499 0.09195 0.10089 0.10561 0.11051 0.11448 0.12535 0.13126 0.13518 0.14621 0.15267 0.16557 0.17381 0.18494 0.18767 0.19478 0.20706 0.21844 0.22684 0.23951 0.24732 0.25836 0.26166 0.27069 0.27714 0.28228 0.28715 0.29112 0.29473 0.30263 0.30752 0.32378 0.34226 0.35705 0.36771 0.37810 0.38567 0.38939 0.40559 0.41823 0.42693 0.43768 0.44415 0.44719 0.45386 0.45925 0.47057 0.48308 0.49167 0.49503 0.51207 0.52183 0.53050 0.54916 0.55246 0.56721 0.58905 0.60370 0.61285 0.63121 0.66304 0.68662 0.71658 0.73444 0.74973 0.77712 0.81133 0.84910 0.88942 0.89735 0.90501 0.92489 0.92848 0.94986 0.96801 0.98456 1.00669 1.02006 1.03796 1.04015 1.08104 1.09236 1.11280 1.12898 1.15697 1.16687 1.19195 1.21112 1.26212 1.28142 1.34569 1.36390 1.43870 1.46143 1.47953 1.49260 1.61293 22.31041 22.47938 22.58000 22.60456 22.61811 22.65785 22.68440 22.70066 31.38957 31.45809 31.48103 31.51557 31.55003 31.58443 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 N N N N N N C C C C C C C C H H H H H H H H H H H H H H -0.402802 -0.142626 -0.711927 -0.119456 -0.142310 -0.639677 -0.052936 -0.446371 -0.494910 -0.425879 -0.463513 0.200051 0.065792 0.172856 0.271097 0.211069 0.255924 0.229072 0.214534 0.220017 0.219062 0.227826 0.205610 0.295463 0.309960 0.310178 0.334854 0.299046 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 N N N N N N C C C C C C C C -0.107340 -0.142626 -0.091788 -0.119456 -0.142310 -0.005778 0.218161 0.020622 -0.051305 0.013201 -0.030078 0.200051 0.065792 0.172856 0.00000 -5.45642117e-01 3.17291018e+00 -2.65969886e-02 1.82758305e+02 8.87812805e-01 1.31048119e+02 1.06113007e+01 1.48765997e+00 8.40373347e+01 -4.8766 -0.0008 -0.0008 0.0005 9.4341 16.3377 41.7699 53.7705 75.1637 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 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 41.4053 53.5657 75.0103 90.0954 115.3528 170.4238 179.0112 207.5272 219.1588 257.4784 289.4103 325.3580 345.6028 413.3809 432.6418 487.6989 527.8841 530.9306 548.5586 562.7201 578.4499 628.5598 631.0592 685.7738 727.2489 748.9040 790.5186 809.3961 864.5187 880.4963 885.1220 898.3107 918.3185 945.8711 984.8026 1019.1521 1027.4725 1050.0507 1061.9374 1080.8766 1100.3651 1151.9657 1160.4565 1187.1884 1209.0849 1219.5168 1241.6376 1257.7478 1285.1041 1290.9081 1309.9474 1312.4730 1323.2257 1341.7879 1424.2681 1438.5915 1463.5265 1475.0827 1479.6725 1496.4364 1563.1465 1571.7813 1607.7054 1616.0148 2984.2330 3004.4372 3005.8339 3013.8188 3044.7167 3064.8810 3068.4334 3076.8724 3093.8790 3521.0676 3529.7869 3535.5432 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