Gaussian 09 GINC-KIMIK2066 CBGUSER 000043790 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.1099999999999 0 1 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19507.inp" -scrdir="/scratch/" chk=000043790.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 15 16 6 7 6 8 8 9 10 11 12 14 15 10 17 18 19 20 12 13 14 16 21 15 16 22 1.4241 1.3852 1.2515 1.2588 1.2588 1.4686 1.4687 1.4176 1.3303 1.3407 1.4118 1.4853 1.0814 1.0782 1.0795 1.0804 1.3895 1.4078 1.4445 1.4268 1.0891 1.407 1.4102 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 1 1 2 1 3 3 4 5 5 10 10 17 5 5 9 9 19 5 5 12 6 6 11 11 11 16 7 7 12 8 8 14 13 13 15 1 5 5 6 6 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 11 11 2 12 12 14 4 15 15 17 18 17 18 18 19 20 19 20 20 12 13 13 11 14 14 16 21 21 12 15 15 14 16 16 15 22 22 107.9347 120.8039 120.7756 115.8975 108.4033 135.6991 107.5676 121.3754 119.3065 119.3181 112.5019 117.3312 118.2956 120.2563 116.1174 116.0993 112.6116 119.7768 118.5411 116.8149 126.1606 121.9132 111.9262 127.0681 106.8782 126.0536 123.6898 120.9034 115.4014 109.2161 129.8247 120.9592 122.3473 123.835 113.8176 123.5536 116.7062 119.7399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 11 11 11 11 9 9 10 10 1 1 2 2 1 1 3 3 4 4 17 17 18 18 5 5 13 13 5 5 12 12 6 6 11 11 11 11 21 21 7 7 12 12 8 8 14 14 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 7 9 9 10 10 11 11 11 11 12 12 12 12 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 2 12 14 17 18 19 20 12 13 12 13 11 14 11 14 12 15 14 16 14 16 19 20 19 20 6 14 6 14 16 21 16 21 7 15 7 15 15 22 15 22 8 16 8 16 13 22 13 22 -179.9959 0.0174 -0.0124 138.9756 0.3452 -0.2595 -138.6936 -150.0151 29.9921 137.8659 -42.1269 179.9932 -0.0149 0.0103 -179.9979 0.0033 -179.9989 179.9107 0.0048 -0.1212 179.9729 -154.5439 -0.0126 -1.3135 153.2178 0.0083 -179.9821 -179.9984 0.0113 179.9872 0.8711 -0.0065 -179.1226 0.0075 -179.9905 179.9995 0.0015 -0.0113 -179.8332 179.149 -0.6728 0.0695 179.984 -179.9329 -0.0184 179.9364 -0.2469 0.0233 179.84 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 31230 LenC2= 5352 LenP2D= 18509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.30D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00932 0.01524 0.01537 0.01807 0.01830 0.01850 0.01892 0.01915 0.01940 0.01984 0.02037 0.02093 0.02272 0.02660 0.02969 0.03628 0.03893 0.05045 0.07428 0.08199 0.11223 0.12093 0.12527 0.15569 0.16130 0.16149 0.17960 0.22361 0.22627 0.23445 0.24983 0.25059 0.25233 0.25551 0.26973 0.28549 0.29804 0.31196 0.32080 0.33276 0.34829 0.34985 0.35861 0.35983 0.36081 0.36273 0.37254 0.39931 0.41032 0.41675 0.43218 0.44285 0.45742 0.46188 0.47529 0.53280 0.54907 0.75898 0.80133 0.83579 RFO step: Lambda=-8.61172218D-06. 1 2 3 0.00211283 0.00001482 0.00000001 0.00008558 0.00008522 0.00008522 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.04573 2.64011 2.38872 2.45751 2.44676 2.78998 2.79494 2.60579 2.57673 2.58567 2.75451 2.90708 2.06793 2.07446 2.07203 2.06547 2.73035 2.67007 2.74368 2.68030 2.06697 2.72178 2.64947 2.06777 1.88118 2.26931 2.31905 2.09762 1.79617 2.38939 1.87017 2.16686 2.06014 2.05618 2.02475 2.05170 2.08332 2.05450 2.01672 2.05538 2.02155 2.05438 2.09542 2.00974 2.10789 2.14300 2.02950 2.22188 1.91651 2.14471 2.12165 2.07227 2.08925 1.96071 2.26379 2.05864 2.12799 2.08203 2.07316 2.13864 2.10113 2.04339 3.13027 -0.00815 0.00510 2.19007 -0.30118 0.23532 -2.24362 2.54415 -0.68063 1.01005 -2.21473 3.13591 0.00773 -0.00167 -3.12985 -0.00041 -3.13154 3.13982 -0.00186 0.00111 -3.14057 -2.59207 0.01115 0.00351 2.60674 -0.05281 3.07375 -3.11641 0.01014 -3.07072 0.06500 -0.00883 3.12689 -0.00539 3.12710 -3.13427 -0.00178 -0.00088 -3.13409 -3.13655 0.01343 -0.01917 3.12251 3.13337 -0.00814 -3.13181 0.00166 0.00970 -3.14001 -0.00043 0.00018 0.00050 -0.00080 -0.00080 -0.00021 0.00024 -0.00006 -0.00069 -0.00030 0.00024 0.00019 0.00004 0.00000 -0.00008 -0.00005 -0.00020 0.00017 0.00024 0.00012 0.00002 0.00000 -0.00010 -0.00005 -0.00017 -0.00016 -0.00027 -0.00036 0.00029 0.00006 0.00004 -0.00010 0.00023 -0.00012 -0.00016 0.00010 0.00000 -0.00005 0.00004 0.00009 -0.00016 -0.00003 -0.00009 0.00017 0.00038 -0.00024 -0.00015 0.00001 -0.00005 0.00004 0.00009 0.00009 -0.00018 -0.00011 0.00000 0.00012 -0.00015 0.00031 -0.00016 0.00006 -0.00023 0.00017 0.00006 0.00005 -0.00008 0.00020 0.00022 0.00000 -0.00023 -0.00016 -0.00021 0.00009 0.00004 -0.00004 0.00000 -0.00004 -0.00001 0.00008 0.00005 0.00018 0.00017 -0.00015 -0.00016 -0.00008 0.00007 -0.00011 0.00005 -0.00004 -0.00008 0.00002 -0.00002 0.00004 0.00004 0.00002 0.00002 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00121 0.00051 0.00033 -0.00147 -0.00136 -0.00033 0.00226 0.00005 -0.00168 -0.00043 0.00050 -0.00037 0.00012 -0.00003 -0.00020 -0.00019 -0.00018 0.00046 0.00034 0.00042 0.00013 0.00024 -0.00070 0.00005 -0.00169 -0.00229 -0.00386 -0.00221 0.00070 0.00151 0.00141 0.00052 -0.00059 0.00006 -0.00056 0.00035 -0.00149 0.00045 0.00042 -0.00045 -0.00132 0.00025 -0.00099 0.00161 0.00195 -0.00113 -0.00085 -0.00095 0.00053 0.00041 0.00042 0.00114 -0.00156 -0.00092 0.00066 0.00025 0.00006 0.00045 -0.00051 0.00030 -0.00173 0.00143 0.00235 0.00210 -0.00133 0.00577 0.00531 -0.00272 -0.00308 -0.00130 -0.00173 0.00316 0.00274 -0.00200 -0.00197 -0.00231 -0.00227 0.00014 0.00012 0.00237 0.00201 -0.00200 -0.00236 -0.00037 0.00185 -0.00143 0.00079 -0.00265 -0.00269 -0.00223 -0.00227 0.00162 0.00167 0.00134 0.00139 0.00141 0.00143 0.00145 0.00148 0.00038 -0.00034 0.00032 -0.00040 -0.00004 0.00032 -0.00006 0.00030 -0.00088 -0.00019 -0.00123 -0.00054 -0.00183 0.00117 0.00025 -0.00035 -0.00045 0.00029 0.00097 0.00040 -0.00044 -0.00035 0.00091 -0.00015 0.00003 -0.00005 -0.00019 -0.00011 -0.00017 -0.00016 0.00054 0.00029 -0.00012 -0.00012 -0.00005 -0.00020 0.00104 -0.00187 -0.00254 -0.00001 0.00016 -0.00015 -0.00156 -0.00032 0.00103 -0.00072 -0.00069 0.00050 -0.00043 0.00074 -0.00022 -0.00075 -0.00041 0.00026 -0.00087 0.00103 -0.00023 0.00023 -0.00019 0.00028 -0.00052 0.00021 0.00009 0.00013 -0.00023 0.00086 -0.00070 -0.00014 -0.00081 0.00086 -0.00005 0.00007 -0.00033 0.00025 0.00117 -0.00017 -0.00198 0.00354 0.00425 -0.00335 -0.00354 -0.00361 -0.00632 0.00065 -0.00207 0.00017 0.00215 -0.00153 0.00045 0.00345 0.00092 -0.00023 -0.00008 0.00095 0.00110 -0.00155 -0.00039 -0.00145 -0.00029 -0.00026 -0.00248 0.00227 0.00004 0.00258 0.00200 -0.00002 -0.00060 -0.00371 -0.00151 -0.00184 0.00036 -0.00045 0.00096 0.00014 0.00155 0.00200 0.00186 -0.00065 -0.00080 0.00072 -0.00064 0.00086 -0.00050 -0.00061 0.00167 0.00057 -0.00183 -0.00181 -0.00020 0.00307 0.00045 -0.00212 -0.00079 0.00141 -0.00021 0.00015 -0.00008 -0.00038 -0.00030 -0.00035 0.00030 0.00087 0.00070 0.00001 0.00011 -0.00075 -0.00014 -0.00064 -0.00365 -0.00599 -0.00223 0.00087 0.00136 -0.00016 0.00020 0.00045 -0.00065 -0.00125 0.00089 -0.00187 0.00116 0.00019 -0.00115 -0.00172 0.00047 -0.00179 0.00262 0.00173 -0.00090 -0.00104 -0.00066 0.00001 0.00062 0.00051 0.00127 -0.00179 -0.00007 -0.00003 0.00012 -0.00075 0.00131 -0.00057 0.00037 -0.00206 0.00168 0.00351 0.00194 -0.00331 0.00936 0.00956 -0.00609 -0.00670 -0.00513 -0.00827 0.00403 0.00089 -0.00186 0.00016 -0.00384 -0.00182 0.00357 0.00101 0.00215 0.00193 -0.00104 -0.00126 -0.00195 0.00146 -0.00288 0.00053 -0.00290 -0.00517 0.00005 -0.00222 0.00420 0.00366 0.00132 0.00078 -0.00232 -0.00009 -0.00040 0.00183 -0.00008 0.00062 0.00046 0.00115 0.00197 0.00219 -0.00071 -0.00049 -0.00015 -0.00084 -0.00036 -0.00105 3.04512 2.64178 2.38930 2.45569 2.44495 2.78978 2.79801 2.60624 2.57461 2.58488 2.75592 2.90687 2.06808 2.07438 2.07165 2.06517 2.73000 2.67037 2.74455 2.68101 2.06698 2.72189 2.64873 2.06762 1.88053 2.26566 2.31306 2.09540 1.79704 2.39075 1.87000 2.16706 2.06059 2.05554 2.02350 2.05259 2.08145 2.05566 2.01691 2.05422 2.01983 2.05485 2.09363 2.01236 2.10962 2.14211 2.02846 2.22123 1.91652 2.14533 2.12216 2.07355 2.08746 1.96064 2.26376 2.05876 2.12725 2.08335 2.07259 2.13901 2.09907 2.04507 3.13378 -0.00621 0.00179 2.19944 -0.29161 0.22923 -2.25033 2.53902 -0.68890 1.01408 -2.21384 3.13404 0.00789 -0.00551 -3.13166 0.00316 -3.13054 -3.14122 0.00007 0.00007 3.14136 -2.59402 0.01261 0.00063 2.60727 -0.05571 3.06858 -3.11636 0.00792 -3.06652 0.06866 -0.00751 3.12767 -0.00771 3.12700 -3.13467 0.00005 -0.00096 -3.13348 -3.13609 0.01458 -0.01719 3.12470 3.13267 -0.00863 -3.13196 0.00082 0.00934 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000799 0.000193 0.009291 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192686e-05 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 1 1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 15 16 6 7 6 8 8 9 10 11 12 14 15 10 17 18 19 20 12 13 14 16 21 15 16 22 1.6117 1.3971 1.2641 1.3005 1.2948 1.4764 1.479 1.3789 1.3635 1.3683 1.4576 1.5384 1.0943 1.0978 1.0965 1.093 1.4448 1.4129 1.4519 1.4184 1.0938 1.4403 1.402 1.0942 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 9 10 1 1 2 1 3 3 4 5 5 10 10 17 5 5 9 9 19 5 5 12 6 6 11 11 11 16 7 7 12 8 8 14 13 13 15 1 5 5 6 6 6 7 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 11 11 2 12 12 14 4 15 15 17 18 17 18 18 19 20 19 20 20 12 13 13 11 14 14 16 21 21 12 15 15 14 16 16 15 22 22 107.7836 130.0217 132.8716 120.185 102.9128 136.9018 107.1527 124.1517 118.0374 117.8107 116.0095 117.5537 119.3656 117.7142 115.5496 117.7644 115.8262 117.7073 120.0589 115.1497 120.7735 122.7851 116.2817 127.3046 109.8081 122.8827 121.5615 118.7325 119.7051 112.3405 129.7055 117.9515 121.925 119.2918 118.7832 122.5351 120.3858 117.0775 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002 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 7 7 6 11 11 11 11 9 9 10 10 1 1 2 2 1 1 3 3 4 4 17 17 18 18 5 5 13 13 5 5 12 12 6 6 11 11 11 11 21 21 7 7 12 12 8 8 14 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 7 9 9 10 10 11 11 11 11 12 12 12 12 14 14 15 15 15 15 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 2 12 14 17 18 19 20 12 13 12 13 11 14 11 14 12 15 14 16 14 16 19 20 19 20 6 14 6 14 16 21 16 21 7 15 7 15 15 22 15 22 8 16 8 16 13 22 13 179.3511 -0.4671 0.2923 125.482 -17.2561 13.4826 -128.5502 145.7692 -38.997 57.8718 -126.8945 179.6742 0.4431 -0.0958 -179.3269 -0.0233 -179.4243 -180.1018 -0.1065 0.0634 180.0587 -148.5148 0.639 0.2012 149.355 -3.0256 176.1129 -178.5573 0.5813 -175.9393 3.7242 -0.5061 179.1574 -0.3087 179.1696 -179.5805 -0.1021 -0.0507 -179.5702 -179.711 0.7696 -1.0982 178.9065 179.529 -0.4664 -179.4395 0.0949 0.556 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-1.08629 -1.41155 -0.03287 0.87335 0.81448 1.08422 0.93913 -1.56738 0.65017 0.12223 0.49382 0.65315 -2.39208 -0.68886 0.32402 0.62464 3.89983 0.74522 -0.21559 0.53841 0.00249 0.00610 -0.24118 -0.08153 0.03992 -0.18266 -0.00807 -0.00891 0.08928 0.05296 -0.08461 -0.08006 -0.06886 -0.08873 -0.04277 -0.01348 0.02971 -0.00107 -0.03284 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13285 0.85853 1.00403 0.92211 0.88840 1.13983 1.26496 0.11682 0.31279 0.42785 1.13272 0.85880 0.99299 0.92376 0.97560 1.19948 1.12669 0.23555 0.34450 0.37239 1.13268 0.85889 0.98504 0.91915 1.27763 0.98650 1.05509 0.39472 0.22877 0.36858 1.13271 0.85882 0.99076 0.92406 1.23470 1.03905 1.03323 0.36006 0.23592 0.35546 1.15947 0.83055 0.85017 0.80676 0.92180 1.13699 0.94987 0.04837 0.23441 0.17450 1.15945 0.83051 0.88217 0.62688 0.92371 0.99324 1.07414 0.07541 0.14817 0.32269 1.16023 0.82962 0.93934 0.81849 0.95100 0.87801 0.93854 0.15310 0.05168 0.26780 1.15950 0.83054 0.89497 0.58274 1.01256 0.96777 0.99786 0.17475 0.05485 0.30857 1.17424 0.81421 0.75488 0.60386 0.92066 0.86582 0.88999 0.19894 0.13825 0.07825 1.17426 0.81419 0.75657 0.60627 0.92070 0.87009 0.88005 0.20664 0.14256 0.07331 1.17437 0.81392 0.77499 0.30554 0.86611 0.93993 0.77524 -0.09512 0.02153 0.16873 1.17407 0.81385 0.75718 0.30521 0.93950 0.84478 0.90599 -0.12606 -0.04487 0.20655 1.17431 0.81406 0.74746 0.56361 0.91022 0.93828 0.78724 0.05998 0.03708 0.26543 1.17423 0.81379 0.77149 0.36351 0.89879 0.90684 0.84592 0.16792 -0.04481 0.22592 1.17420 0.81397 0.76234 0.30105 0.81760 0.94032 0.87863 -0.06743 -0.22238 0.20296 1.17442 0.81397 0.75808 0.58692 0.92044 0.95939 0.71483 0.17152 0.13475 0.20003 0.51807 0.21226 0.52097 0.22674 0.51965 0.22463 0.51883 0.20994 0.51594 0.23546 0.50823 0.20359 6.7657 5.5074 -0.1459 8.7251 -106.9887 -95.2712 -86.4978 11.6477 -0.7142 0.1451 -10.7362 0.9814 9.7548 11.6477 -0.7142 0.1451 116.0701 23.0939 -0.2142 9.7876 14.0936 -0.5725 -1.9267 -6.4395 0.7742 1.0420 -3137.9342 -1393.4966 -139.5630 111.8253 -3.4433 22.2704 1.8837 0.1437 -1.6197 -813.2982 -469.6041 -242.9395 4.4984 2.0746 -4.5699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.498845 0.000000 5.708066 7.211446 0.000000 4.152328 6.226655 2.293065 0.000000 4.510115 3.076550 6.425679 6.485464 0.000000 1.611731 1.264059 5.974049 4.974677 2.979027 0.000000 1.397085 3.608452 4.383787 2.759707 4.794017 2.434128 0.000000 4.434420 6.095736 1.300461 1.294769 5.745703 4.837607 3.090808 0.000000 5.871846 4.248711 7.327893 7.666187 1.476396 4.327099 6.144298 6.812945 0.000000 4.945134 2.976259 7.623307 7.498148 1.479020 3.362923 5.519347 6.870265 1.538360 0.000000 3.762486 3.175059 5.077828 5.134395 1.378927 2.516901 3.707139 4.368450 2.588357 2.619936 0.000000 2.332199 2.444216 4.843633 4.271792 2.455143 1.363546 2.343167 3.835391 3.814509 3.323684 1.444839 0.000000 4.678892 4.548893 4.173801 4.830162 2.451094 3.730996 4.214426 3.790635 3.189243 3.749166 1.412943 2.427310 0.000000 2.225212 3.562518 3.691915 2.824400 3.795828 2.304126 1.368278 2.533677 5.088153 4.736147 2.544285 1.451895 2.859157 0.000000 3.641506 4.857788 2.365985 2.358415 4.289211 3.637544 2.542565 1.457622 5.387675 5.427975 2.912029 2.478475 2.473143 1.440304 0.000000 4.621960 5.214414 2.755878 3.627257 3.744486 4.147948 3.760556 2.467815 4.587431 5.002935 2.471039 2.796455 1.418355 2.446391 1.402040 0.000000 6.676343 4.926095 8.015542 8.462318 2.189567 5.106374 6.972759 7.567723 1.094301 2.283657 3.372052 4.630712 3.845203 5.906168 6.152589 5.262361 0.000000 6.275397 4.916122 7.109152 7.642454 2.210032 4.834292 6.390191 6.715375 1.097758 2.267679 2.888205 4.152714 3.135919 5.260303 5.363484 4.449147 1.854393 0.000000 4.767949 2.980778 7.611476 7.363307 2.213743 3.324744 5.361338 6.815082 2.266573 1.096473 2.937454 3.381816 4.039077 4.684903 5.433790 5.143081 3.179942 2.558699 0.000000 5.233281 2.925699 8.461916 8.190618 2.188755 3.656911 6.005754 7.644958 2.290333 1.093002 3.405859 3.924062 4.619524 5.373828 6.202588 5.863532 2.622490 3.187844 1.848120 0.000000 5.725757 5.317609 4.794467 5.777567 2.693747 4.654767 5.307809 4.646197 2.942132 3.924299 2.163022 3.425148 1.093792 3.952649 3.451618 2.178451 3.406471 2.736863 4.326869 4.800764 0.000000 5.639831 6.305524 2.364261 3.916485 4.632804 5.240419 4.661525 2.630094 5.284573 5.901151 3.459017 3.890623 2.186112 3.424822 2.135342 1.094215 5.873842 5.013006 6.052592 6.792794 2.513883 0.000000 0.9401824 0.3955840 0.2816448 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= 166 166 166 167 167 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 31230 LenC2= 5331 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.31D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -826.603775869095 -826.601666933456 0.002108935639 -825.485801878848 1.115865054608 -826.642826554271 -1.157024675423 -826.617199910676 0.025626643595 -826.932735606823 -0.315535696146 -826.862840899609 0.069894707214 -827.001615150821 -0.138774251213 -827.021003560631 -0.019388409810 -827.033646693262 -0.012643132631 -827.037112653476 -0.003465960214 -827.037685115692 -0.000572462216 -827.037713900819 -0.000028785127 -827.037719087939 -0.000005187119 -827.037786670371 -0.000067582432 -827.037785280700 0.000001389672 -827.037786800194 -0.000001519495 -827.037786866215 -0.000000066021 -827.037786936519 -0.000000070304 -827.037786957158 -0.000000020639 -827.037786962599 -0.000000005441 -827.037786962684 -0.000000000084 -827.037786962705 -0.000000000022 -827.037786962713 -0.000000000008 -827.037786963 24 8.249244343426e+02 -4.098475616828e+03 1.364389594358e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66184867e+00 2.16677702e+00 -5.74153510e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.028785141 -0.026213081 -0.000245534 0.028056907 -0.006732747 0.000117161 -0.010940823 0.052399596 0.000263810 -0.015042770 -0.044618428 -0.000419489 -0.017899377 -0.047418401 0.006937643 0.047513249 -0.024360558 0.000173854 -0.049602061 -0.012281282 -0.000393338 -0.004847286 0.001516114 -0.000213976 0.006521027 0.006611571 0.016069631 0.007901002 0.002541393 -0.019076064 0.001734820 0.045542635 -0.000438855 -0.005967573 0.011682553 -0.000995244 -0.012157452 0.005886540 0.000217839 0.012460183 -0.013265157 0.000025996 0.040530965 0.020445434 0.000872660 -0.006911061 0.002343789 0.000111513 0.006950909 0.000123126 0.006939501 -0.002658825 0.011968766 0.004614833 -0.002394671 0.010800804 -0.007129761 0.007818715 -0.000277994 -0.007626181 0.003900616 0.002491101 0.000432207 -0.006181353 0.000814226 -0.000238208 0.052399596 0.018179941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -827.087584213445 -827.087752804522 -0.000168591077 -827.087603853127 0.000148951396 -827.087749975280 -0.000146122153 -827.087732423189 0.000017552091 -827.087764702693 -0.000032279504 -827.087811038374 -0.000046335681 -827.087810643885 0.000000394488 -827.087811078725 -0.000000434840 -827.087811067979 0.000000010747 -827.087811196094 -0.000000128115 -827.087811205200 -0.000000009106 -827.087811211117 -0.000000005917 -827.087811211268 -0.000000000151 -827.087811211249 0.000000000019 -827.087811211276 -0.000000000027 -827.087811211 16 8.236806160141e+02 -4.068290044646e+03 1.350435768543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.888617 -18.841222 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0.459254 0.464618 0.485319 0.491656 0.499207 0.518727 0.545065 0.553645 0.573645 0.581437 0.598477 0.610052 0.612566 0.640845 0.659831 0.671114 0.674294 0.690549 0.712624 0.730127 0.739638 0.750005 0.771130 0.813566 0.834810 0.847899 0.859349 0.872797 0.899395 0.927256 0.949433 0.956684 0.989291 1.007781 1.043395 1.053645 1.074731 1.084720 1.121866 1.153044 1.178500 1.198310 1.341713 1.356169 1.360557 1.417200 1.453353 1.559946 1.617095 1.720344 1.780684 22.200185 22.423725 22.525773 22.540038 22.548550 22.607049 22.646854 22.721524 31.349340 31.371285 31.451917 31.476028 41.405137 41.460282 41.500471 41.571128 29.115976 29.116832 29.116749 29.117066 22.046879 22.045420 22.046426 22.045610 15.955939 15.951813 15.951809 15.953855 15.957250 15.957336 15.954369 15.954483 2.442778 2.477791 2.572851 1.828684 2.804595 1.928198 2.159634 1.947933 2.029976 1.877378 1.849057 1.741426 1.830666 1.669650 1.812853 1.794602 1.771396 1.140837 1.666454 2.292991 1.516799 2.009417 1.808340 2.389400 1.778503 1.788763 1.710283 1.216431 1.963658 1.466183 1.643691 1.485048 2.201085 1.613251 1.518204 2.401055 2.409675 2.007933 2.426209 2.610805 1.948012 2.275987 2.603488 3.382001 1.758378 2.091233 1.691263 2.757013 2.133954 1.728095 1.387803 2.619307 1.913298 1.913367 2.887675 1.638365 1.679208 1.849038 1.714070 1.850802 1.668170 2.177179 1.675574 1.871258 1.684544 1.657501 1.776597 1.513372 1.563619 1.702123 1.643823 1.597858 2.043529 2.121774 1.560477 2.038194 2.109555 2.334476 1.715147 2.370024 2.393648 2.560317 2.155965 1.986366 2.052046 2.067687 2.663951 1.857218 2.031917 1.996628 2.048527 1.985352 2.348845 2.384331 2.109203 2.678366 2.175076 2.744813 2.575933 2.538299 2.124247 2.055932 2.732480 2.442302 2.458879 2.223911 2.555754 2.214835 2.355803 2.348825 2.334442 2.329984 2.477369 2.442029 2.802071 2.477282 2.447967 2.692949 2.840916 2.871951 2.747090 2.786665 2.628023 2.672222 2.755197 2.922378 3.001030 2.858353 2.611313 2.716129 2.668225 4.095178 4.136755 3.136284 3.962420 4.171191 4.893669 4.901586 5.299930 5.345635 57.418079 57.409197 57.379599 57.412251 57.413179 57.397136 57.396459 57.382433 80.066202 80.066253 80.064817 80.069625 105.847572 105.850843 105.839820 105.837577 8.236806160141D+02 PT2373.700S 2017-05-11T18:18:15.000+02:00 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 O O O O N N N N C C C C C C C C H H H H H H -0.068165 -0.162495 -0.207048 -0.164767 -0.112895 -0.036361 0.012179 0.015908 -0.439089 -0.444632 0.254768 0.223796 -0.297674 -0.123600 0.398737 -0.434352 0.269668 0.252291 0.255721 0.271234 0.248595 0.288183 0.00000 -14.19967 -14.09487 -14.08238 -10.02179 -10.01413 -10.00171 -9.98960 -9.98864 -9.98770 -9.96223 -9.95428 -1.11367 -1.09909 -1.04755 -0.96404 -0.94324 -0.86895 -0.82498 -0.79514 -0.76984 -0.71114 -0.65183 -0.62950 -0.62610 -0.60248 -0.54886 -0.53233 -0.52048 -0.49796 -0.49391 -0.48679 -0.48177 -0.46272 -0.46215 -0.43218 -0.42113 -0.40063 -0.39235 -0.38740 -0.38282 -0.37873 -0.36317 -0.35638 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41.46028 41.50047 41.57113 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 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 -18.88862 -18.84122 -18.79175 -18.78903 -14.20539 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0.84241 0.76715 -0.02227 -1.12618 -0.46756 0.30556 -1.78324 0.16959 -0.86504 -0.28967 0.37050 0.45022 -2.00321 1.75251 -0.90724 0.20318 -3.83607 1.13618 -0.38091 -0.17885 0.15446 -0.28757 0.06641 -0.08709 -0.01010 -0.00260 -0.18591 -0.06298 -0.07750 0.05041 -0.09016 -0.10830 -0.03391 -0.07720 -0.05297 -0.00560 0.01831 -0.01453 0.01713 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 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13300 0.85847 1.01399 0.93091 0.86801 1.11202 1.24234 0.15902 0.34632 0.44135 1.13274 0.85881 0.99332 0.93528 0.90876 1.20435 1.17667 0.20829 0.36453 0.39721 1.13276 0.85884 0.98936 0.92910 1.25604 0.96766 1.06313 0.40165 0.25302 0.37815 1.13279 0.85878 0.99445 0.93245 1.26879 0.98024 1.02849 0.39284 0.24141 0.35662 1.15930 0.83087 0.83371 0.76709 0.92677 1.01420 1.10247 -0.02995 0.20231 0.33513 1.15962 0.83047 0.87964 0.68032 0.91103 0.96306 1.03927 0.09152 0.18245 0.32025 1.16033 0.82957 0.94474 0.83876 0.90762 0.89134 0.92965 0.13125 0.08449 0.26030 1.15964 0.83049 0.89122 0.64483 0.99315 0.94868 0.97526 0.17804 0.07022 0.29597 1.17430 0.81430 0.75186 0.61678 0.84730 0.86043 0.93368 0.14101 0.08445 0.19517 1.17434 0.81428 0.75671 0.61375 0.82896 0.88991 0.91027 0.14027 0.09867 0.16920 1.17438 0.81399 0.77218 0.31450 0.85058 0.91890 0.80822 -0.06684 -0.09108 0.15145 1.17415 0.81400 0.75303 0.34273 0.91481 0.83441 0.89333 -0.05009 -0.04652 0.19936 1.17429 0.81413 0.74328 0.56664 0.90749 0.91017 0.82366 0.07209 0.10758 0.24922 1.17431 0.81385 0.76849 0.39938 0.88972 0.88205 0.84169 0.13743 -0.05273 0.20709 1.17426 0.81401 0.75662 0.35343 0.78865 0.92342 0.89436 -0.07641 -0.19246 0.18101 1.17441 0.81400 0.75839 0.58235 0.93226 0.93446 0.73539 0.13041 0.12562 0.19985 0.51154 0.23018 0.51034 0.23591 0.51073 0.23150 0.51136 0.21619 0.51088 0.23466 0.50348 0.20119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C C C H H H H H H -0.105426 -0.179953 -0.229716 -0.186855 -0.141898 -0.057635 0.021955 0.012496 -0.419282 -0.396355 0.353722 0.170787 -0.368557 -0.061279 0.383085 -0.387127 0.258275 0.253748 0.257772 0.272451 0.254461 0.295331 0.00000 3.53512928e+00 1.93295921e+00 1.27177123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.9854 4.9131 0.3233 10.2460 -101.5034 -93.2202 -89.5432 10.6817 -2.3860 -1.6121 -6.7478 1.5354 5.2124 10.6817 -2.3860 -1.6121 150.4631 4.6356 7.1365 17.1430 3.4230 6.7006 -4.2854 -10.8826 16.2460 5.4150 -3263.8646 -1258.8689 -184.3906 169.6091 28.6865 82.5137 -137.6479 6.2360 -141.0851 -767.1214 -527.9652 -240.8281 -55.1245 16.9492 6.3786 0 -827.0878112 5.415E-9 4.015E-4 -5.0168439,1.1415434,3.8753005,7.9416173,-1.773937,-1.1985628 C01 [X(C8H6N4O4)] 3.5351293 1.9329592 0.1271771 @ 0.000598007 -0.000175890 0.000154863 0.000398796 -0.000337583 -0.000130902 0.000262960 -0.000703121 -0.000354639 0.000392016 0.000699525 0.000077365 0.000008226 0.000268159 0.001340133 -0.001274219 0.000882949 0.000213497 0.000065759 0.000470211 -0.000094675 -0.000906757 -0.000086796 0.000391576 -0.000344149 0.000030923 -0.000344359 0.000252209 -0.000298687 -0.000801179 0.000287942 -0.000538424 -0.000772613 0.000561062 -0.000282651 -0.000268778 0.000145023 0.000059433 0.000125965 -0.000362528 -0.000234832 0.000092140 0.000134505 0.000179844 -0.000037932 -0.000235387 -0.000235606 -0.000022818 0.000061293 -0.000129699 0.000049590 0.000023251 0.000063970 0.000064959 -0.000094786 0.000062435 0.000094256 -0.000048259 0.000165652 0.000235481 -0.000111534 0.000078753 -0.000010096 0.000186572 0.000061435 -0.000001836 216.1099999999999 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000043790 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H6N4O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1099999999999 0 1 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30481.inp" -scrdir="/scratch/" chk=000043790-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 000043790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001292 0.000398 0.040121 0.010440 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.681606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1067.0858718474 172 408 172 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1099999999999 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.498845 0.000000 5.708066 7.211445 0.000000 4.152328 6.226654 2.293065 0.000000 4.510115 3.076550 6.425679 6.485463 0.000000 1.611730 1.264059 5.974048 4.974676 2.979027 0.000000 1.397085 3.608452 4.383788 2.759707 4.794018 2.434127 0.000000 4.434420 6.095736 1.300461 1.294769 5.745704 4.837606 3.090809 0.000000 5.871845 4.248711 7.327893 7.666187 1.476395 4.327099 6.144298 6.812945 0.000000 4.945134 2.976259 7.623308 7.498148 1.479021 3.362923 5.519347 6.870266 1.538360 0.000000 3.762486 3.175059 5.077828 5.134394 1.378927 2.516901 3.707140 4.368451 2.588356 2.619937 0.000000 2.332198 2.444216 4.843633 4.271791 2.455144 1.363545 2.343167 3.835391 3.814509 3.323685 1.444840 0.000000 4.678891 4.548893 4.173801 4.830162 2.451094 3.730995 4.214427 3.790635 3.189243 3.749167 1.412943 2.427310 0.000000 2.225212 3.562518 3.691915 2.824400 3.795828 2.304126 1.368278 2.533677 5.088153 4.736147 2.544286 1.451895 2.859157 0.000000 3.641506 4.857788 2.365985 2.358414 4.289212 3.637544 2.542566 1.457622 5.387675 5.427975 2.912030 2.478474 2.473143 1.440304 0.000000 4.621960 5.214414 2.755878 3.627257 3.744487 4.147948 3.760557 2.467816 4.587431 5.002935 2.471039 2.796455 1.418355 2.446392 1.402041 0.000000 6.676342 4.926094 8.015542 8.462317 2.189567 5.106374 6.972759 7.567722 1.094301 2.283657 3.372051 4.630712 3.845203 5.906168 6.152589 5.262361 0.000000 6.275397 4.916122 7.109152 7.642453 2.210033 4.834292 6.390191 6.715374 1.097758 2.267679 2.888205 4.152714 3.135920 5.260303 5.363485 4.449147 1.854393 0.000000 4.767948 2.980778 7.611475 7.363306 2.213743 3.324743 5.361338 6.815081 2.266573 1.096474 2.937454 3.381816 4.039077 4.684902 5.433790 5.143081 3.179942 2.558700 0.000000 5.233281 2.925699 8.461916 8.190618 2.188756 3.656911 6.005755 7.644958 2.290333 1.093001 3.405860 3.924063 4.619525 5.373828 6.202588 5.863532 2.622490 3.187844 1.848121 0.000000 5.725756 5.317609 4.794466 5.777566 2.693747 4.654766 5.307809 4.646197 2.942132 3.924299 2.163021 3.425147 1.093791 3.952648 3.451617 2.178450 3.406471 2.736863 4.326869 4.800764 0.000000 5.639831 6.305524 2.364261 3.916485 4.632805 5.240419 4.661526 2.630095 5.284573 5.901151 3.459017 3.890623 2.186111 3.424822 2.135342 1.094215 5.873841 5.013006 6.052592 6.792795 2.513883 0.000000 C8H6N4O4 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 0 216.1099999999999 AuxInfo=1/0/N:16,13,9,10,15,11,14,12,7,5,8,6,3,4,2,1/E:(3,4)(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,13.1,14.1,15.1/rA:22OO1O1O1NNN2NCCC3C3C3C3C3C3HHHHHH/rB:;;;;s1s2;s1;s3s4;s5;s5s9;s5;s6s11;s11;s7s12;s8s14;s13s15;s9;s9;s10;s10;s13;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9401824 0.3955840 0.2816448 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= 5886 NPrTT= 31230 LenC2= 5331 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.31D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -826.664248435564 -826.451596840007 0.212651595558 -823.662949835226 2.788647004781 -826.462014519572 -2.799064684346 -826.275071226292 0.186943293280 -827.030119143667 -0.755047917375 -826.985907946591 0.044211197075 -827.012708347829 -0.026800401238 -827.082059597456 -0.069351249627 -827.085910830383 -0.003851232927 -827.087576758157 -0.001665927775 -827.087741385697 -0.000164627540 -827.087757742185 -0.000016356488 -827.087759132603 -0.000001390418 -827.087838677030 -0.000079544427 -827.087817610553 0.000021066477 -827.087838315769 -0.000020705215 -827.087836036765 0.000002279003 -827.087840176844 -0.000004140079 -827.087840220435 -0.000000043590 -827.087840270117 -0.000000049683 -827.087840274339 -0.000000004221 -827.087840274336 0.000000000003 -827.087840274621 -0.000000000285 -827.087840274683 -0.000000000062 -827.087840274683 0.000000000000 -827.087840275 26 8.236804664137e+02 -4.068289856443e+03 1.350435677908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 2.44D+03 4.48D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 3.92D+03 2.15D+01. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 2.77D+01 1.50D+00. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 2.04D-02 1.56D-02. 63 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 6.58D-06 2.33D-04. 21 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 4.28D-10 1.75D-06. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 7.80D-14 4.74D-08. 1 vectors produced by pass 7 Test12= 9.50D-15 1.45D-09 XBig12= 2.98D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 351 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.311 1.479 156.208 -4.051 3.053 57.329 846.211 12.242 431.189 -42.080 14.252 92.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.100S 2017-05-11T18:23:06.000+02:00 -18.88862 -18.84123 -18.79175 -18.78903 -14.20540 -14.19967 -14.09487 -14.08237 -10.02179 -10.01414 -10.00171 -9.98960 -9.98864 -9.98770 -9.96223 -9.95428 -1.11367 -1.09909 -1.04755 -0.96404 -0.94325 -0.86895 -0.82498 -0.79515 -0.76984 -0.71114 -0.65184 -0.62950 -0.62610 -0.60248 -0.54886 -0.53233 -0.52048 -0.49796 -0.49391 -0.48679 -0.48177 -0.46272 -0.46215 -0.43219 -0.42113 -0.40063 -0.39235 -0.38740 -0.38282 -0.37873 -0.36317 -0.35638 -0.33835 -0.31701 -0.29220 -0.27240 -0.25833 -0.25103 -0.24720 -0.22836 -0.21500 -0.15352 -0.12056 -0.10080 -0.06291 -0.04901 0.00589 0.01829 0.02938 0.04678 0.05658 0.06468 0.07370 0.09765 0.10155 0.11230 0.13066 0.14598 0.15294 0.16893 0.17242 0.18269 0.18813 0.20004 0.21164 0.21317 0.23047 0.23229 0.23717 0.25115 0.25776 0.27806 0.29850 0.30601 0.31389 0.32540 0.32882 0.33279 0.34638 0.35877 0.36662 0.36744 0.37971 0.38189 0.38577 0.39767 0.41783 0.43893 0.45186 0.45923 0.46462 0.48532 0.49164 0.49920 0.51871 0.54504 0.55364 0.57363 0.58142 0.59848 0.61003 0.61254 0.64084 0.65982 0.67111 0.67428 0.69054 0.71262 0.73013 0.73966 0.75002 0.77110 0.81356 0.83480 0.84790 0.85935 0.87281 0.89941 0.92726 0.94945 0.95672 0.98929 1.00778 1.04342 1.05365 1.07472 1.08470 1.12189 1.15304 1.17851 1.19831 1.34173 1.35616 1.36056 1.41720 1.45333 1.55993 1.61710 1.72032 1.78067 22.20018 22.42373 22.52578 22.54003 22.54855 22.60704 22.64685 22.72152 31.34934 31.37128 31.45192 31.47603 41.40513 41.46028 41.50047 41.57113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N N N C C C C C C C C H H H H H H -0.105424 -0.179936 -0.229697 -0.186830 -0.141853 -0.057607 0.021974 0.012457 -0.419346 -0.396359 0.353852 0.170630 -0.368589 -0.061369 0.383100 -0.387083 0.258276 0.253772 0.257786 0.272452 0.254474 0.295320 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 O O O O N N N N C C C C C C C C -0.105424 -0.179936 -0.229697 -0.186830 -0.141853 -0.057607 0.021974 0.012457 0.092702 0.133878 0.353852 0.170630 -0.114115 -0.061369 0.383100 -0.091763 0.00000 3.44999029e+00 -2.06048993e+00 3.18489569e-01 2.50311253e+02 1.47851734e+00 1.56207560e+02 -4.05057214e+00 3.05268044e+00 5.73285136e+01 -2.1180 0.0004 0.0006 0.0011 9.0005 11.8805 58.0774 69.9473 95.6606 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0372 69.9415 95.6594 110.6369 138.0796 170.0010 177.1924 220.9874 275.6359 294.1138 315.1754 350.1642 357.6005 392.2489 422.2140 458.0129 526.1268 536.9364 565.5108 592.5824 625.9534 674.3857 677.7323 678.5436 721.4528 759.6534 801.3812 827.3190 844.1559 918.9762 933.1321 961.7968 975.5838 1003.7014 1072.8921 1100.9308 1116.7017 1126.5591 1139.0408 1140.2630 1163.4512 1211.3294 1226.5924 1290.7849 1322.1960 1356.5113 1408.4624 1442.5702 1459.0190 1476.5937 1508.3169 1554.7802 1581.1049 1590.3169 3072.6758 3090.5336 3161.4739 3178.7651 3183.7751 3207.2049 8.2435 6.6758 7.7550 3.3643 3.7109 4.4450 12.5128 6.2934 7.1807 9.5281 8.6551 11.3284 6.8477 11.5440 7.9888 10.8213 5.6776 5.4325 9.2351 6.0879 8.2499 7.4368 8.9183 9.7122 11.7863 8.4479 1.0328 1.5311 4.4142 7.0909 8.1625 7.7187 1.3282 1.0909 2.6716 1.3359 1.4482 1.3284 1.4987 2.4615 3.0612 5.2006 2.7526 2.9763 6.0687 11.4733 3.1414 8.7375 1.0823 1.2577 6.3888 9.7730 8.3256 10.1969 1.0528 1.0584 1.0885 1.0953 1.1170 1.1171 0.0164 0.0192 0.0418 0.0243 0.0417 0.0757 0.2315 0.1811 0.3214 0.4856 0.5066 0.8184 0.5159 1.0465 0.8391 1.3375 0.9260 0.9228 1.7401 1.2595 1.9045 1.9927 2.4135 2.6346 3.6145 2.8723 0.3908 0.6175 1.8533 3.5283 4.1876 4.2069 0.7448 0.6475 1.8119 0.9540 1.0640 0.9933 1.1456 1.8857 2.4414 4.4960 2.4400 2.9216 6.2509 12.4390 3.6716 10.7129 1.3575 1.6156 8.5636 13.9193 12.2627 15.1945 5.8565 5.9559 6.4101 6.5207 6.6707 6.7699 0.5950 1.6531 0.8632 2.2581 0.6407 22.7899 2.1215 1.9692 0.3644 2.2490 10.4178 2.4673 8.7922 1.2954 0.5680 1.1707 1.6939 3.8959 10.8375 5.9295 2.9550 7.0097 14.7136 7.8242 8.2711 10.8264 48.8407 52.5719 4.6640 11.0698 0.0063 64.0892 2.9467 1.8512 2.6724 8.2185 110.2909 3.6345 3.6940 12.8778 21.8140 340.3066 319.4834 0.9599 47.1765 65.5801 50.2393 19.6176 7.4233 18.6153 53.5596 323.6056 291.6910 345.5721 21.9175 24.1362 3.0251 4.6589 3.2287 9.5185 8 8 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