Gaussian 09 GINC-KIMIK2072 CBGUSER 000266948 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 128.091 0 1 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10909.inp" -scrdir="/scratch/" chk=000266948.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 000266948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 8 8 9 10 2 7 8 5 13 7 10 9 10 6 11 12 7 9 14 15 16 17 18 1.441 1.425 1.4812 1.524 1.0372 1.3532 1.3808 1.3774 1.3553 1.4982 1.1048 1.1154 1.4429 1.3799 1.1053 1.1005 1.1093 1.0946 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 7 1 1 5 7 9 2 2 2 6 6 11 5 5 7 1 1 3 1 1 1 14 14 15 4 4 6 3 3 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 8 8 5 13 13 10 10 6 11 12 11 12 12 7 9 9 3 6 6 14 15 16 15 16 16 6 17 17 4 18 18 108.745 115.7224 118.9821 106.6672 111.5025 109.4535 114.4039 118.231 104.5505 112.3066 106.5979 113.7925 111.3943 107.9911 107.82 134.3451 117.8011 127.2624 109.4061 123.0778 108.8362 114.5872 108.2775 109.2574 107.5954 108.0648 120.1586 116.2672 123.5741 126.3122 116.0054 117.6801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 2 2 8 8 2 2 2 7 7 7 1 1 1 13 13 13 10 10 7 7 10 10 9 9 2 2 11 11 12 12 5 5 9 9 5 5 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 10 10 9 9 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 9 5 13 5 13 3 6 3 6 14 15 16 14 15 16 6 11 12 6 11 12 1 6 4 18 6 17 3 18 7 9 7 9 7 9 1 3 1 3 4 17 4 17 17.4112 -102.0347 154.4186 34.9727 171.7513 -13.9432 36.3614 -149.3331 59.6619 -62.975 176.344 -167.9143 69.4488 -51.2322 -14.1184 -137.9665 103.9565 106.6473 -17.2008 -135.2778 172.1894 -1.3979 1.3726 -179.1846 0.1901 -179.8575 -0.7947 179.7708 5.9432 -176.303 128.8313 -53.4149 -108.8062 68.9476 4.5207 179.1128 -173.6635 0.9287 -177.8398 2.2114 -0.2574 179.7938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2839 LenP2D= 10506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.81D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00463 0.00818 0.01418 0.01612 0.01969 0.02136 0.02256 0.02829 0.03440 0.05246 0.05671 0.07047 0.07176 0.07599 0.08417 0.08691 0.10106 0.15354 0.15986 0.16045 0.16157 0.16552 0.20316 0.23167 0.23369 0.23775 0.24664 0.25382 0.27439 0.29863 0.32180 0.32362 0.32885 0.33101 0.33226 0.33529 0.34289 0.34326 0.35264 0.38421 0.40972 0.41965 0.46127 0.47963 0.50521 0.52190 0.53595 RFO step: Lambda=-1.46940691D-06. 1 2 3 0.00191389 0.00000575 0.00000000 0.00006166 0.00006157 0.00006157 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.77904 2.60079 2.75123 2.87734 1.96201 2.57580 2.59899 2.62734 2.57036 2.88021 2.08620 2.09028 2.71168 2.63052 2.08963 2.09089 2.08344 2.06996 2.06847 1.93732 2.09077 2.22716 1.83774 1.85539 1.90979 1.97990 2.03068 1.81788 1.91501 1.90934 1.99567 1.93690 1.88735 1.87417 2.36907 2.03587 2.18923 1.92614 2.16756 1.93153 1.94559 1.87152 1.89782 1.91761 1.89944 2.11756 2.02085 2.14466 2.23350 2.01837 2.03132 0.17799 -1.84752 -2.73060 1.52707 3.12063 -0.04413 -0.27668 2.84175 0.93671 -1.17783 3.02804 -1.92931 2.23934 0.16202 -0.22997 -2.37362 1.84174 1.75789 -0.38576 -2.45359 -3.12593 0.04192 0.00219 -3.14004 0.02229 -3.10348 -0.03371 3.10853 0.21064 -3.03554 2.30056 -0.94563 -1.84213 1.19487 -0.11010 3.00867 3.11311 -0.05130 -3.01389 0.11074 0.01600 3.14062 0.00005 -0.00031 -0.00030 0.00024 0.00014 0.00006 -0.00015 -0.00027 0.00008 -0.00035 -0.00007 0.00009 0.00017 -0.00013 0.00003 -0.00010 0.00009 0.00001 0.00004 -0.00004 -0.00008 0.00011 -0.00005 0.00001 -0.00004 0.00007 0.00008 0.00002 0.00002 -0.00012 0.00003 0.00002 0.00003 -0.00003 -0.00005 0.00008 0.00006 0.00011 -0.00017 0.00001 0.00014 -0.00006 -0.00004 -0.00001 -0.00004 0.00000 0.00006 -0.00006 -0.00005 0.00004 0.00001 -0.00004 0.00002 -0.00001 0.00005 0.00004 0.00000 -0.00003 -0.00007 -0.00001 -0.00006 -0.00005 0.00005 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00008 0.00011 0.00001 -0.00003 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00028 0.00006 -0.00008 -0.00006 0.00012 0.00002 -0.00002 -0.00008 0.00003 0.00002 -0.00005 0.00006 -0.00007 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00021 -0.00006 -0.00041 0.00007 -0.00005 0.00003 0.00001 0.00012 0.00004 -0.00032 0.00014 -0.00014 0.00011 -0.00006 0.00008 0.00001 0.00008 -0.00007 -0.00004 -0.00013 0.00006 -0.00001 0.00011 0.00000 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00007 -0.00002 0.00164 0.00184 -0.00129 -0.00109 -0.00064 -0.00172 0.00260 0.00152 0.00032 0.00023 0.00025 -0.00320 -0.00329 -0.00327 -0.00095 -0.00122 -0.00119 -0.00108 -0.00134 -0.00131 -0.00087 0.00036 -0.00028 0.00002 -0.00040 -0.00020 0.00030 0.00001 0.00007 0.00062 0.00029 0.00084 0.00044 0.00099 0.00100 -0.00005 0.00058 -0.00048 -0.00010 -0.00031 0.00049 0.00027 0.00069 -0.00064 -0.00036 0.00068 -0.00003 0.00028 -0.00040 -0.00048 0.00029 -0.00087 -0.00003 0.00008 0.00001 0.00000 0.00011 -0.00029 0.00020 0.00003 0.00003 -0.00084 -0.00117 -0.00067 0.00074 -0.00101 -0.00028 0.00026 0.00004 -0.00025 0.00035 -0.00037 -0.00019 0.00033 0.00011 0.00016 -0.00049 0.00033 -0.00032 0.00086 -0.00053 0.00019 0.00041 -0.00051 0.00003 -0.00004 -0.00009 -0.00009 0.00036 -0.00030 -0.00006 0.00019 -0.00014 -0.00407 -0.00364 0.00697 0.00740 0.00301 0.00366 -0.00920 -0.00855 -0.00467 -0.00512 -0.00493 0.00844 0.00799 0.00818 0.00279 0.00298 0.00286 0.00188 0.00207 0.00195 0.00107 0.00031 0.00040 0.00021 -0.00048 0.00115 -0.00034 -0.00015 -0.00089 -0.00084 -0.00073 -0.00068 -0.00047 -0.00042 -0.00170 -0.00105 -0.00168 -0.00104 0.00106 -0.00068 0.00111 -0.00064 0.00093 -0.00064 -0.00043 0.00064 0.00009 0.00030 -0.00042 -0.00056 0.00032 -0.00080 -0.00008 0.00014 -0.00006 -0.00002 0.00008 -0.00029 0.00019 0.00003 0.00005 -0.00064 -0.00100 -0.00036 0.00030 -0.00091 -0.00032 0.00028 0.00006 -0.00007 0.00038 -0.00071 -0.00006 0.00018 0.00023 0.00014 -0.00042 0.00033 -0.00020 0.00073 -0.00054 0.00006 0.00047 -0.00052 0.00014 -0.00004 -0.00013 -0.00007 0.00036 -0.00032 -0.00010 0.00026 -0.00016 -0.00243 -0.00179 0.00566 0.00630 0.00238 0.00196 -0.00662 -0.00704 -0.00437 -0.00491 -0.00470 0.00527 0.00473 0.00494 0.00185 0.00176 0.00168 0.00080 0.00071 0.00063 0.00021 0.00067 0.00012 0.00023 -0.00088 0.00095 -0.00003 -0.00014 -0.00083 -0.00022 -0.00044 0.00016 -0.00004 0.00056 -0.00069 -0.00110 -0.00111 -0.00152 0.00097 -0.00099 0.00160 -0.00036 2.77997 2.60015 2.75079 2.87798 1.96211 2.57610 2.59856 2.62678 2.57068 2.87941 2.08612 2.09041 2.71162 2.63050 2.08971 2.09060 2.08363 2.06999 2.06852 1.93667 2.08977 2.22679 1.83804 1.85448 1.90947 1.98018 2.03074 1.81782 1.91539 1.90863 1.99561 1.93708 1.88758 1.87430 2.36865 2.03620 2.18904 1.92687 2.16702 1.93159 1.94606 1.87100 1.89796 1.91757 1.89931 2.11749 2.02121 2.14434 2.23340 2.01863 2.03116 0.17555 -1.84932 -2.72494 1.53337 3.12302 -0.04217 -0.28329 2.83471 0.93233 -1.18274 3.02334 -1.92404 2.24407 0.16696 -0.22812 -2.37186 1.84342 1.75869 -0.38505 -2.45296 -3.12573 0.04259 0.00231 -3.13982 0.02141 -3.10253 -0.03374 3.10839 0.20982 -3.03577 2.30011 -0.94547 -1.84217 1.19543 -0.11079 3.00757 3.11200 -0.05282 -3.01292 0.10975 0.01759 3.14026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000349 0.000091 0.008885 0.001915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.121844e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 2 3 3 4 4 5 5 5 6 6 8 8 8 9 10 2 7 8 5 13 7 10 9 10 6 11 12 7 9 14 15 16 17 18 1.4706 1.3763 1.4559 1.5226 1.0383 1.3631 1.3753 1.3903 1.3602 1.5241 1.104 1.1061 1.435 1.392 1.1058 1.1065 1.1025 1.0954 1.0946 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = 0.0|-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 2 2 7 1 1 5 7 9 2 2 2 6 6 11 5 5 7 1 1 3 1 1 1 14 14 15 4 4 6 3 3 4 1 1 1 2 2 2 3 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 7 8 8 5 13 13 10 10 6 11 12 11 12 12 7 9 9 3 6 6 14 15 16 15 16 16 6 17 17 4 18 18 111.0001 119.7925 127.6066 105.295 106.3063 109.4231 113.44 116.3492 104.1569 109.7221 109.3971 114.3437 110.9762 108.1373 107.3818 135.7377 116.6469 125.4339 110.3599 124.192 110.6685 111.4743 107.2303 108.737 109.8708 108.8301 121.327 115.7864 122.88 127.9701 115.6439 116.386 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 7 7 8 8 2 2 8 8 2 2 2 7 7 7 1 1 1 13 13 13 10 10 7 7 10 10 9 9 2 2 11 11 12 12 5 5 9 9 5 5 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 7 7 10 10 9 9 10 10 6 6 6 6 6 6 7 7 7 7 9 9 9 5 13 5 13 3 6 3 6 14 15 16 14 15 16 6 11 12 6 11 12 1 6 4 18 6 17 3 18 7 9 7 9 7 9 1 3 1 3 4 17 4 10.1978 -105.8553 -156.4521 87.4949 178.7991 -2.5282 -15.8524 162.8203 53.6692 -67.4845 173.4938 -110.5413 128.3049 9.2832 -13.1762 -135.9985 105.5238 100.7198 -22.1026 -140.5803 -179.1028 2.4017 0.1255 -179.9112 1.2774 -177.8161 -1.9312 178.1057 12.0689 -173.9239 131.8122 -54.1807 -105.5463 68.4609 -6.3083 172.3842 178.3681 -2.9394 -172.6831 6.3449 0.9165 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.440982 0.000000 2.489330 3.641489 0.000000 4.151857 4.690156 2.441257 0.000000 2.378789 1.523980 3.677422 3.852982 0.000000 2.340704 2.390499 2.458493 2.389773 1.498234 0.000000 1.425013 2.329560 1.353173 2.746161 2.376913 1.442877 0.000000 1.481181 2.474468 3.060175 5.174092 3.712353 3.666029 2.503993 0.000000 3.620852 3.761959 2.826375 1.377409 2.653073 1.379862 2.417251 4.863471 0.000000 3.668414 4.584224 1.380762 1.355307 4.179890 2.711745 2.298153 4.408296 2.345254 0.000000 3.255739 2.195709 4.456135 4.329075 1.104771 2.191056 3.215698 4.412105 3.043922 4.829081 0.000000 2.974740 2.130212 4.304894 4.313704 1.115412 2.169807 3.064668 4.377129 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0.02453 0.02094 -0.00168 0.00081 0.00124 -0.00207 0.00894 -0.00442 0.01644 0.00541 0.00075 0.00048 0.00120 0.00144 0.00293 0.00064 0.00128 0.00183 0.00048 0.00118 -0.01160 0.00622 -0.00185 0.00362 -0.00966 -0.00333 -0.01538 0.00153 0.00187 0.01374 -0.02915 -0.02299 -0.00028 -0.02716 -0.06829 0.07288 0.07091 0.09764 -0.03276 -0.01323 -0.01058 -0.02515 -0.11876 -0.13707 0.03182 -0.01277 -0.02251 0.02366 -0.05466 0.01291 0.06844 -0.23523 -0.34009 0.09592 -0.09102 0.52325 -0.76461 -0.40816 -0.05967 0.25890 -0.28502 -0.15671 0.06623 0.22945 -0.24597 0.72087 0.02310 0.09779 -0.18155 -1.36932 -0.32732 -0.55629 -0.97026 -2.07802 -0.85147 0.86091 0.10944 0.26434 -0.18574 0.17866 -0.34920 -0.45934 0.53778 -0.04071 0.16924 0.28999 -1.06388 0.65575 0.45079 -1.51305 0.43579 0.40669 0.57903 0.51964 1.03931 -0.39605 -0.71292 -1.20278 -1.13682 -0.59957 -0.26909 -0.47437 -0.72876 0.24874 0.10019 0.03533 0.02088 -1.74676 -1.08190 -1.77149 -1.04322 2.44009 0.86593 -1.30005 -0.97635 -0.14975 -0.16009 -0.02057 -0.01245 -0.02208 -0.01752 0.04389 -0.05683 0.01212 -0.10117 -0.02286 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15941 0.83079 0.84049 0.76464 0.93054 0.87348 1.19428 0.07671 0.04022 0.40424 1.15960 0.83067 0.86180 0.78699 1.04621 0.82573 1.09179 0.29641 0.09032 0.26528 1.15974 0.83035 0.88571 0.73563 0.93775 1.12277 0.87119 -0.06606 0.26767 0.29660 1.15976 0.83037 0.89085 0.72415 1.15471 0.92359 0.84715 0.29768 -0.10898 0.29957 1.17429 0.81421 0.73076 0.68033 0.79577 0.88771 0.96644 0.10233 0.11302 0.26981 1.17430 0.81402 0.75805 0.35259 0.93386 0.88958 0.80270 -0.08675 -0.07450 0.22795 1.17440 0.81402 0.77683 0.28403 0.85124 0.91812 0.78601 -0.05979 0.12820 0.20502 1.17424 0.81438 0.73446 0.70855 0.91006 0.84624 0.93588 0.18344 0.14845 0.19810 1.17439 0.81412 0.76186 0.51871 0.91091 0.92700 0.75929 0.14182 0.15760 0.20705 1.17450 0.81426 0.78489 0.47361 0.87976 0.91869 0.74669 0.17935 0.16175 0.20841 0.51094 0.25345 0.50761 0.23627 0.50326 0.23049 0.50893 0.23999 0.51239 0.26956 0.50215 0.22373 0.51616 0.22727 0.51135 0.24358 2.9437 -1.4726 2.0641 3.8852 -63.7021 -53.6038 -59.3620 2.5575 5.3932 -1.2021 -4.8128 5.2855 -0.4727 2.5575 5.3932 -1.2021 23.0137 -16.2399 4.0885 -5.9289 19.1796 11.0834 -0.3789 -2.9038 3.7224 -2.8708 -1192.5869 -564.6717 -83.0723 4.0183 27.5443 1.2946 2.1123 2.7202 9.8409 -240.2623 -198.0523 -109.6650 -11.8747 2.1206 -6.0839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.470602 0.000000 2.434596 3.663657 0.000000 4.126722 4.735760 2.458345 0.000000 2.379576 1.522622 3.700486 3.915250 0.000000 2.308129 2.403449 2.472927 2.425525 1.524142 0.000000 1.376277 2.346797 1.363054 2.760144 2.385131 1.434962 0.000000 1.455887 2.531770 3.071165 5.230294 3.727315 3.707356 2.541498 0.000000 3.586658 3.787901 2.828321 1.390326 2.701763 1.392013 2.405935 4.909107 0.000000 3.607334 4.597865 1.375324 1.360174 4.202916 2.718060 2.289291 4.422026 2.337041 0.000000 3.228842 2.161392 4.523480 4.423119 1.103971 2.220120 3.243690 4.576650 3.109499 4.897501 0.000000 3.013606 2.158841 4.262644 4.340510 1.106127 2.180266 3.035958 4.180614 3.127741 4.696825 1.789563 0.000000 2.024361 1.038253 4.153891 5.206481 2.108970 2.949861 2.903444 2.942263 4.261065 5.080489 2.274353 2.936333 0.000000 2.116324 2.788353 3.803943 5.828274 3.967422 4.187041 3.204006 1.105784 5.417219 5.093279 4.878208 4.143506 3.380592 0.000000 2.126799 2.898113 3.841079 6.000138 4.284762 4.408828 3.306808 1.106453 5.645511 5.192147 4.952165 4.863030 2.936398 1.798063 0.000000 2.070278 3.424042 2.623674 5.012304 4.392054 4.000062 2.628312 1.102507 4.991191 3.980908 5.294574 4.845646 3.853992 1.807498 1.796447 0.000000 4.493797 4.416772 3.921748 2.111364 3.083495 2.189314 3.430595 5.870353 1.095376 3.311272 3.202962 3.347705 4.837807 6.311245 6.580802 6.035869 0.000000 4.509511 5.616701 2.095867 2.090818 5.293064 3.812454 3.274714 5.112820 3.320473 1.094589 5.987658 5.758005 6.080068 5.791539 5.855299 4.475533 4.191709 0.000000 2.5178129 1.2568223 0.8548155 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2840 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.89D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -451.678354671925 -451.690894955178 -0.012540283253 -451.753524310392 -0.062629355213 -451.759435404964 -0.005911094572 -451.785602586630 -0.026167181666 -451.786724599081 -0.001122012451 -451.786812082366 -0.000087483285 -451.786846588458 -0.000034506092 -451.786849082370 -0.000002493911 -451.786882321921 -0.000033239551 -451.786882246202 0.000000075719 -451.786882416759 -0.000000170556 -451.786882439991 -0.000000023232 -451.786882447214 -0.000000007223 -451.786882447996 -0.000000000782 -451.786882448017 -0.000000000021 -451.786882448024 -0.000000000007 -451.786882448018 0.000000000006 -451.786882448 18 4.497828599364e+02 -2.077860583984e+03 6.632533351554e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059742. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15814862e+00 -5.79352231e-01 8.12083095e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.022130868 0.028345074 0.018569134 0.008685940 -0.025692758 0.004763287 0.001204775 0.007320245 -0.002727038 -0.013984805 0.005099559 -0.001696802 0.010010815 -0.009216886 -0.016128470 0.011820762 0.010915320 0.000807368 0.002199102 -0.013791290 -0.006026110 0.002659991 0.003852417 -0.021126778 -0.005115784 0.001218436 0.002026892 0.005159918 -0.000154127 0.001834227 0.003123406 0.001106417 0.000046021 -0.003090099 0.000568215 0.005072741 -0.000942813 0.006118606 0.003496598 -0.001070255 -0.000891186 0.001129320 -0.001629529 -0.003971464 0.007162018 -0.000278813 -0.005429328 0.001827104 0.000085645 -0.000408467 0.000390894 0.003292612 -0.004988782 0.000579593 0.028345074 0.009015198 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -451.796790294801 -451.796816187958 -0.000025893158 -451.796812718993 0.000003468965 -451.796817060630 -0.000004341637 -451.796817176904 -0.000000116274 -451.796817190202 -0.000000013297 -451.796817191810 -0.000000001608 -451.796817191911 -0.000000000101 -451.796817191946 -0.000000000035 -451.796817191957 -0.000000000011 -451.796817192 10 4.497389739880e+02 -2.075864442344e+03 6.623426536524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059562. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.04969 0.03472 -0.04026 0.05075 0.06064 0.02710 -0.00958 -0.00658 -0.15668 0.00348 -0.07768 -0.03747 -0.04518 -0.03913 -0.01451 0.12364 -0.04662 0.02916 0.01184 -0.00648 -0.00284 0.02992 0.18280 0.10280 0.00154 -0.02371 0.02923 -0.00535 0.18534 -0.01610 0.09384 0.00882 -0.11347 0.59621 0.50146 0.74094 0.22614 -0.92182 0.26924 0.35282 0.17883 -0.08914 0.02543 0.02202 -0.00322 0.00141 0.00148 -0.00181 0.00736 0.00157 0.01758 0.00586 0.00090 0.00015 0.00118 0.00141 0.00299 0.00059 0.00131 0.00190 0.00051 0.00128 -0.01305 0.00562 0.00039 -0.00035 -0.01008 -0.00388 -0.01191 0.00230 -0.00015 0.02148 -0.01793 -0.02769 0.00429 0.00603 -0.05115 -0.05523 0.08395 0.07153 0.08612 0.00260 -0.01727 -0.00436 -0.13243 -0.12657 0.03177 0.00061 -0.00598 -0.00197 -0.10462 0.02901 0.08121 -0.19700 -0.31892 0.08273 -0.10779 0.27465 0.66313 -0.62214 -0.02352 0.31262 0.03309 0.22035 0.01811 0.26716 -0.20684 -0.66616 -0.32590 -0.07270 0.35822 -1.36330 -0.73953 -0.00048 0.34481 -2.40601 -0.80402 0.17072 -0.13076 0.93254 0.32078 -0.19485 -0.14816 0.08419 -0.60617 0.02594 -1.17121 0.29569 -0.23754 -0.42891 -0.15423 1.32483 -0.93999 0.62771 0.35075 -0.24521 1.08821 0.18862 -1.08333 1.04412 0.78206 -0.61897 -0.15599 0.04893 -1.06898 0.41396 0.26698 -0.02258 0.15450 -1.48165 -0.85465 -2.10904 -0.81180 2.61470 -0.74126 -1.33997 -0.82749 0.67039 -0.16708 -0.01836 -0.00956 -0.02300 -0.01343 0.04494 -0.03290 -0.02645 -0.10338 -0.02675 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15917 0.83111 0.82049 0.71180 0.94830 0.88892 1.22229 0.09327 0.07155 0.42424 1.15968 0.83059 0.86587 0.81066 1.08604 0.78400 1.06490 0.33333 0.06694 0.24443 1.15976 0.83033 0.88683 0.73828 0.93606 1.10686 0.88511 -0.05088 0.26673 0.30163 1.15982 0.83031 0.89391 0.74029 1.13383 0.91629 0.85860 0.29345 -0.10105 0.30827 1.17431 0.81421 0.73176 0.68146 0.79574 0.88456 0.96054 0.10045 0.11525 0.26426 1.17431 0.81406 0.75473 0.36480 0.92504 0.87737 0.81616 -0.09518 -0.07331 0.23304 1.17436 0.81407 0.77614 0.24307 0.84957 0.92875 0.79402 -0.05376 0.12647 0.19789 1.17424 0.81440 0.73525 0.70150 0.90298 0.84156 0.95066 0.16017 0.12741 0.20626 1.17442 0.81413 0.76209 0.52550 0.90533 0.92601 0.75145 0.14343 0.15456 0.21483 1.17449 0.81424 0.78603 0.46468 0.88379 0.92256 0.74240 0.18304 0.16206 0.21110 0.51171 0.25182 0.51206 0.23133 0.50299 0.21429 0.50844 0.24964 0.51165 0.26440 0.50364 0.22847 0.51640 0.23167 0.51585 0.23895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N C C C C C C H H H H H H H H -0.171132 -0.246442 -0.060700 -0.033720 -0.522532 0.208973 0.149420 -0.614413 -0.371746 -0.344390 0.236469 0.256605 0.282722 0.241920 0.223941 0.267887 0.251933 0.245204 0.00000 1.36303490e+00 -7.05399433e-01 3.94364318e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4645 -1.7929 1.0024 4.0277 -64.9416 -53.3854 -57.5945 1.8714 2.9169 -1.8720 -6.3011 5.2551 1.0460 1.8714 2.9169 -1.8720 21.8628 -19.2138 -10.1873 -3.6413 17.5388 5.1194 5.6928 -4.1756 -3.1363 -3.2793 -1228.2232 -570.2081 -82.6979 2.6436 -15.4356 -4.5571 -1.3804 -26.9492 3.2588 -240.4677 -185.5326 -111.1387 -7.7125 -3.4189 -9.5858 0 -451.7968172 5.542E-9 2.044E-4 -4.6847216,3.9070509,0.7776707,1.3913369,2.1686453,-1.3918173 C01 [X(C6H8N4)] 1.3630349 -0.7053994 0.3943643 @ -0.000288152 0.000448784 0.000081142 0.000315730 0.000110282 -0.000276145 -0.000249864 -0.000119967 -0.000062209 0.000227752 -0.000258384 -0.000029734 -0.000671651 -0.000067941 0.000308303 -0.000001798 -0.000267697 -0.000264133 0.000617738 0.000060365 0.000113528 0.000020856 -0.000476554 0.000155324 -0.000137954 0.000187499 0.000176992 0.000148617 0.000172045 0.000022270 0.000013173 0.000022338 -0.000075215 0.000117666 0.000083822 -0.000104235 -0.000041495 -0.000025004 0.000158519 0.000019759 0.000011373 -0.000027343 -0.000044881 0.000066975 -0.000103930 -0.000059528 0.000058004 -0.000025484 0.000045306 -0.000027411 -0.000017996 -0.000031273 0.000021470 -0.000029654 128.091 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266948 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.091 0 1 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19696.inp" -scrdir="/scratch/" chk=000266948-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 000266948 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000742 0.000211 0.024745 0.007250 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.298682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 511.9859846634 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.470603 0.000000 2.434595 3.663658 0.000000 4.126721 4.735760 2.458345 0.000000 2.379575 1.522622 3.700485 3.915250 0.000000 2.308128 2.403450 2.472927 2.425524 1.524142 0.000000 1.376277 2.346798 1.363053 2.760143 2.385131 1.434961 0.000000 1.455887 2.531771 3.071164 5.230294 3.727315 3.707356 2.541499 0.000000 3.586658 3.787902 2.828321 1.390327 2.701763 1.392013 2.405935 4.909108 0.000000 3.607334 4.597866 1.375325 1.360173 4.202915 2.718059 2.289291 4.422027 2.337041 0.000000 3.228842 2.161392 4.523480 4.423119 1.103970 2.220120 3.243690 4.576650 3.109498 4.897501 0.000000 3.013606 2.158841 4.262643 4.340510 1.106128 2.180266 3.035959 4.180614 3.127741 4.696825 1.789563 0.000000 2.024361 1.038253 4.153891 5.206481 2.108970 2.949861 2.903444 2.942263 4.261066 5.080489 2.274354 2.936334 0.000000 2.116324 2.788353 3.803942 5.828274 3.967422 4.187041 3.204006 1.105784 5.417219 5.093280 4.878208 4.143507 3.380592 0.000000 2.126799 2.898113 3.841078 6.000138 4.284762 4.408828 3.306808 1.106452 5.645511 5.192147 4.952164 4.863030 2.936398 1.798063 0.000000 2.070278 3.424043 2.623674 5.012304 4.392054 4.000062 2.628312 1.102508 4.991192 3.980909 5.294573 4.845647 3.853992 1.807498 1.796446 0.000000 4.493797 4.416772 3.921748 2.111365 3.083495 2.189314 3.430595 5.870353 1.095376 3.311272 3.202961 3.347704 4.837808 6.311245 6.580802 6.035869 0.000000 4.509511 5.616701 2.095867 2.090817 5.293063 3.812453 3.274713 5.112820 3.320473 1.094588 5.987657 5.758005 6.080067 5.791538 5.855299 4.475533 4.191709 0.000000 C6H8N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.091 AuxInfo=1/0/N:8,9,5,10,6,7,4,3,2,1/CRV:2.3,4.3,5.3,6.3,7.2,8.2/rA:18NNN2N2CC3C3CC3C3HHHHHHHH/rB:s1;;;s2;s5;s1s3s6;s1;s4s6;s3s4;s5;s5;s2;s8;s8;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.5178131 1.2568221 0.8548154 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= 2926 NPrTT= 15112 LenC2= 2840 LenP2D= 10486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.89D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -451.688723837133 -451.693456805756 -0.004732968623 -451.765680172360 -0.072223366604 -451.769433356324 -0.003753183964 -451.795122957070 -0.025689600745 -451.796607100203 -0.001484143133 -451.796720899503 -0.000113799300 -451.796759304809 -0.000038405307 -451.796761986311 -0.000002681502 -451.796811750861 -0.000049764549 -451.796811831219 -0.000000080358 -451.796811885999 -0.000000054780 -451.796811924350 -0.000000038351 -451.796811930544 -0.000000006194 -451.796811931009 -0.000000000465 -451.796811931029 -0.000000000020 -451.796811931028 0.000000000001 -451.796811931 17 4.497390387704e+02 -2.075864601454e+03 6.623427660890e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24059754. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24054938. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 3.41D+02 1.29D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 1.53D+02 2.03D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 1.14D+00 1.17D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 9.10D-04 2.89D-03. 35 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 1.22D-07 5.32D-05. 5 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 1.47D-11 3.56D-07. 1 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 1.72D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 257 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.316 1.496 95.377 -2.071 0.215 49.282 266.954 2.733 183.909 -6.167 1.262 77.233 (Enter /mnt/data/applications/G09/g09/l716.exe) PT428.800S Sat Mar 3 06:40:37 2018 -14.06254 -14.04652 -14.00234 -13.99306 -9.98553 -9.95854 -9.95667 -9.94640 -9.93628 -9.92945 -0.95133 -0.89346 -0.81448 -0.77387 -0.73731 -0.65761 -0.63109 -0.58183 -0.55304 -0.49722 -0.48774 -0.44766 -0.43450 -0.40507 -0.39944 -0.39715 -0.39165 -0.36502 -0.36228 -0.35213 -0.30345 -0.26124 -0.24752 -0.23463 -0.19742 -0.17555 -0.06337 -0.04571 0.03418 0.05460 0.06901 0.07874 0.09686 0.11560 0.11924 0.14522 0.15086 0.15747 0.15868 0.16903 0.18191 0.19563 0.19800 0.22056 0.23094 0.23840 0.25257 0.26327 0.28395 0.28629 0.29666 0.30585 0.32347 0.33708 0.35186 0.35533 0.36918 0.39183 0.40670 0.43213 0.45136 0.46735 0.49604 0.50094 0.53959 0.54709 0.55717 0.56976 0.61303 0.63130 0.64582 0.65651 0.67446 0.69236 0.70884 0.73809 0.82628 0.83298 0.87212 0.89172 0.92087 0.93915 0.95920 0.99490 1.02798 1.06885 1.07931 1.10141 1.15121 1.16117 1.21543 1.23237 1.32699 1.42469 1.46944 1.53836 22.33148 22.46797 22.54210 22.57167 22.57690 22.69174 31.44022 31.47929 31.50974 31.54244 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N C C C C C C H H H H H H H H -0.171203 -0.246472 -0.060718 -0.033754 -0.522470 0.208947 0.149496 -0.614417 -0.371736 -0.344320 0.236459 0.256578 0.282715 0.241914 0.223943 0.267886 0.251936 0.245215 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N C C C C C C -0.171203 0.036243 -0.060718 -0.033754 -0.029433 0.208947 0.149496 0.119326 -0.119799 -0.099105 0.00000 1.35959259e+00 7.63476104e-01 -2.82044765e-01 1.24316117e+02 1.49597171e+00 9.53772565e+01 -2.07085919e+00 2.15023513e-01 4.92820319e+01 -11.6455 -7.4447 -0.0002 0.0005 0.0009 11.6223 57.7895 131.9769 157.0416 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 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 57.7560 131.9744 157.0400 198.4017 243.4676 247.0576 388.2137 451.4043 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