Gaussian 09 GINC-KIMIK2064 CBGUSER 000199181 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.11399999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6021.inp" -scrdir="/scratch/" chk=000199181.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 000199181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 16 16 7 7 6 8 10 10 9 11 12 13 16 14 17 15 18 19 20 21 15 22 23 1.3273 1.5536 1.18 1.2148 1.2217 1.302 1.4547 1.4142 1.4384 1.4109 1.4073 1.4072 1.4867 1.4315 1.3914 1.0917 1.3933 1.0912 1.108 1.0988 1.0997 1.403 1.0903 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 1 3 3 4 5 5 9 8 8 12 5 5 7 8 8 14 9 9 15 9 9 9 19 19 20 11 11 15 12 12 14 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 8 10 10 5 4 10 10 9 11 11 12 13 13 7 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 2 10 10 109.2748 121.2557 112.004 126.7106 110.2787 125.2797 117.319 117.3974 120.4777 117.4502 122.0701 117.4016 121.8794 120.7101 126.1992 108.1519 125.6465 119.0195 120.4921 120.4882 120.9863 119.2044 119.8067 109.9429 113.199 112.9008 107.4261 106.3753 106.6156 119.9413 120.0007 120.0575 120.581 119.81 119.6089 113.3349 100.2873 146.3693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 16 6 6 8 10 6 6 10 10 6 6 8 8 3 3 4 4 5 5 11 11 5 5 9 9 8 8 13 13 8 8 8 12 12 12 5 5 7 7 8 8 17 17 9 9 18 18 11 11 22 22 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 16 16 6 6 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 15 5 2 10 1 1 9 11 9 11 7 16 7 16 5 16 5 16 12 13 12 13 14 17 14 17 15 18 15 18 19 20 21 19 20 21 1 2 1 2 15 22 15 22 14 23 14 23 12 23 12 23 0.4854 -179.8004 -0.5744 -178.3326 -0.1874 -105.5902 73.9051 76.5551 -103.9496 -179.6744 -0.2155 -1.6524 177.8065 170.3248 -9.0424 -10.3536 170.2792 179.4145 -1.6651 -0.057 178.8634 -179.5199 0.6411 -0.0331 -179.8722 0.1681 179.5797 -178.7656 0.6461 -74.0659 46.0739 167.3236 104.8192 -135.041 -13.7913 0.4488 179.1654 179.9114 -1.3719 0.0149 -179.7422 179.854 0.0969 -0.1908 179.6599 -179.599 0.2518 0.0956 -179.7555 179.8526 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5639 LenP2D= 19490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00935 0.01189 0.01255 0.01460 0.01533 0.01615 0.01925 0.02056 0.02065 0.02100 0.02116 0.02128 0.02152 0.02287 0.03624 0.04136 0.05788 0.07182 0.07451 0.10587 0.15909 0.15952 0.15994 0.16000 0.16020 0.16023 0.16057 0.21207 0.22001 0.22608 0.23661 0.24524 0.24893 0.25058 0.25207 0.25434 0.26711 0.29773 0.32852 0.33586 0.33744 0.33896 0.34587 0.34624 0.34674 0.34805 0.35783 0.37867 0.38816 0.40510 0.41389 0.42181 0.44421 0.45410 0.45967 0.46662 0.49490 0.51446 0.62532 0.82256 0.96292 1.00959 RFO step: Lambda=-1.10205894D-07. 1 2 3 0.00131411 0.00000126 0.00000000 0.00000107 0.00000031 0.00000031 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 D50 D51 2.65876 2.95351 2.31737 2.44316 2.45995 2.57770 2.76310 2.62314 2.70580 2.68055 2.66474 2.67585 2.85945 2.72292 2.66434 2.06816 2.67049 2.07025 2.09043 2.08805 2.08246 2.67003 2.06757 2.06926 1.92330 2.01411 1.98849 2.27988 1.84276 2.17626 2.04069 2.06624 2.09304 2.03680 2.15124 2.02894 2.13618 2.11793 2.18100 1.92040 2.17994 2.07679 2.09336 2.11302 2.12439 2.06918 2.08962 1.92009 1.96256 1.93593 1.88049 1.88055 1.88138 2.08410 2.09327 2.10582 2.10072 2.08889 2.09356 2.09390 1.74981 2.43947 -0.00184 -3.13797 0.00160 -3.10435 0.00141 -1.85330 1.22084 1.33145 -1.87759 -3.07927 -0.00036 0.01967 3.09858 3.04399 -0.02577 -0.09982 3.11360 3.08537 -0.07381 0.01584 3.13985 -3.09381 0.05469 -0.02212 3.12637 0.00049 -3.14075 -3.12371 0.01824 -1.34725 0.74878 2.85701 1.77588 -2.41128 -0.30305 -0.00074 3.13814 3.07821 -0.06610 0.01155 -3.13292 -3.13703 0.00169 -0.01015 3.13738 3.13108 -0.00457 0.00394 3.13958 -3.13476 0.00089 -0.00015 -0.00002 -0.00007 0.00003 0.00009 0.00015 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00000 0.00008 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00004 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00004 -0.00019 0.00011 0.00018 0.00041 -0.00012 -0.00002 0.00008 -0.00003 0.00009 0.00007 -0.00003 0.00028 0.00004 0.00002 0.00004 0.00003 0.00003 0.00003 0.00005 0.00009 0.00002 0.00001 0.00011 0.00012 -0.00019 0.00005 0.00011 0.00006 -0.00007 0.00001 0.00022 -0.00019 -0.00004 -0.00003 0.00011 -0.00008 0.00013 0.00003 -0.00014 0.00008 -0.00005 -0.00002 0.00008 -0.00011 0.00003 0.00002 0.00008 -0.00002 -0.00010 0.00002 -0.00001 -0.00004 0.00000 0.00004 -0.00005 0.00002 0.00004 0.00005 -0.00007 0.00002 -0.00006 0.00001 0.00005 0.00041 0.00006 -0.00123 -0.00126 -0.00079 -0.00082 -0.00049 -0.00002 -0.00091 -0.00044 0.00210 0.00155 0.00220 0.00165 -0.00009 0.00022 -0.00005 0.00026 0.00013 -0.00003 0.00011 -0.00005 0.00004 0.00010 -0.00026 -0.00020 -0.00217 -0.00222 -0.00219 -0.00185 -0.00190 -0.00187 -0.00002 0.00004 0.00047 0.00052 -0.00015 -0.00012 0.00001 0.00003 -0.00009 0.00009 -0.00015 0.00002 0.00015 -0.00003 0.00012 -0.00006 -0.00017 0.00001 0.00002 -0.00004 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00006 0.00002 -0.00006 0.00006 0.00000 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00003 -0.00022 -0.00009 -0.00007 0.00005 0.00011 0.00024 -0.00003 0.00009 -0.00019 -0.00012 -0.00005 0.00003 0.00027 0.00018 0.00026 0.00017 0.00029 0.00003 0.00016 -0.00010 -0.00035 -0.00006 -0.00022 0.00007 -0.00008 -0.00015 0.00017 0.00010 -0.00045 -0.00044 -0.00043 -0.00071 -0.00070 -0.00070 0.00012 0.00030 0.00020 0.00037 0.00021 0.00020 -0.00008 -0.00009 0.00008 -0.00007 0.00015 -0.00001 -0.00015 0.00001 -0.00014 0.00002 -0.00059 0.00004 -0.00016 0.00007 0.00016 0.00045 -0.00015 -0.00003 0.00005 -0.00001 0.00011 0.00008 0.00000 0.00025 0.00001 0.00001 0.00002 0.00002 0.00003 0.00001 0.00004 0.00008 0.00002 0.00001 0.00015 0.00011 -0.00023 0.00011 0.00013 0.00000 -0.00001 0.00001 0.00023 -0.00016 -0.00007 -0.00001 0.00013 -0.00011 0.00014 0.00005 -0.00016 0.00009 -0.00006 -0.00002 0.00007 -0.00010 0.00003 0.00002 0.00010 -0.00001 -0.00010 0.00000 -0.00002 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00002 0.00005 -0.00010 0.00005 -0.00003 -0.00021 -0.00004 0.00033 0.00010 -0.00111 -0.00102 -0.00082 -0.00073 -0.00068 -0.00014 -0.00096 -0.00042 0.00236 0.00173 0.00245 0.00182 0.00020 0.00025 0.00011 0.00016 -0.00023 -0.00009 -0.00012 0.00002 -0.00005 -0.00005 -0.00009 -0.00010 -0.00261 -0.00266 -0.00262 -0.00256 -0.00261 -0.00257 0.00010 0.00033 0.00066 0.00089 0.00006 0.00008 -0.00008 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 -0.00004 2.65817 2.95355 2.31721 2.44323 2.46011 2.57815 2.76295 2.62312 2.70585 2.68054 2.66485 2.67593 2.85945 2.72318 2.66436 2.06817 2.67051 2.07027 2.09046 2.08806 2.08250 2.67011 2.06759 2.06927 1.92345 2.01422 1.98826 2.27999 1.84290 2.17626 2.04067 2.06625 2.09327 2.03665 2.15117 2.02893 2.13631 2.11781 2.18114 1.92045 2.17978 2.07687 2.09329 2.11300 2.12446 2.06908 2.08964 1.92011 1.96266 1.93592 1.88040 1.88055 1.88136 2.08406 2.09328 2.10584 2.10068 2.08891 2.09358 2.09396 1.74971 2.43952 -0.00188 -3.13818 0.00155 -3.10402 0.00151 -1.85441 1.21982 1.33063 -1.87832 -3.07995 -0.00050 0.01871 3.09816 3.04636 -0.02404 -0.09737 3.11542 3.08557 -0.07356 0.01595 3.14000 -3.09403 0.05460 -0.02224 3.12639 0.00045 -3.14079 -3.12380 0.01814 -1.34986 0.74613 2.85439 1.77331 -2.41389 -0.30562 -0.00063 3.13847 3.07888 -0.06521 0.01161 -3.13284 -3.13710 0.00163 -0.01016 3.13739 3.13108 -0.00455 0.00394 3.13956 -3.13477 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000027 0.007429 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.766576e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 4 5 5 5 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 16 16 7 7 6 8 10 10 9 11 12 13 16 14 17 15 18 19 20 21 15 22 23 1.407 1.5629 1.2263 1.2929 1.3017 1.3641 1.4622 1.3881 1.4318 1.4185 1.4101 1.416 1.5132 1.4409 1.4099 1.0944 1.4132 1.0955 1.1062 1.1049 1.102 1.4129 1.0941 1.095 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 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 6 6 8 1 3 3 4 5 5 9 8 8 12 5 5 7 8 8 14 9 9 15 9 9 9 19 19 20 11 11 15 12 12 14 1 1 2 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 8 10 10 5 4 10 10 9 11 11 12 13 13 7 16 16 14 17 17 15 18 18 19 20 21 20 21 21 15 22 22 14 23 23 2 10 10 110.1972 115.4001 113.9322 130.6277 105.5826 124.6904 116.9227 118.3867 119.9221 116.7003 123.2569 116.2497 122.3942 121.3483 124.9619 110.0311 124.9012 118.9913 119.9405 121.067 121.7185 118.5552 119.7263 110.0132 112.4464 110.9207 107.7442 107.7475 107.7953 119.4099 119.9356 120.6543 120.3625 119.6844 119.9522 119.9717 100.2568 139.7713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 16 6 6 8 10 6 6 10 10 6 6 8 8 3 3 4 4 5 5 11 11 5 5 9 9 8 8 13 13 8 8 8 12 12 12 5 5 7 7 8 8 17 17 9 9 18 18 11 11 22 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 16 16 6 6 8 8 8 8 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 15 15 15 5 2 10 1 1 9 11 9 11 7 16 7 16 5 16 5 16 12 13 12 13 14 17 14 17 15 18 15 18 19 20 21 19 20 21 1 2 1 2 15 22 15 22 14 23 14 23 12 23 12 -0.1056 -179.7924 0.0915 -177.8662 0.0807 -106.1864 69.9491 76.2865 -107.5781 -176.429 -0.0208 1.1271 177.5353 174.408 -1.4766 -5.7194 178.396 176.7786 -4.2292 0.9077 179.8999 -177.262 3.1335 -1.2676 179.1279 0.0283 -179.9515 -178.9753 1.0449 -77.1915 42.9021 163.6948 101.7502 -138.1563 -17.3636 -0.0421 179.8021 176.3687 -3.787 0.6618 -179.5032 -179.7383 0.0966 -0.5817 179.7584 179.3979 -0.262 0.2255 179.8845 -179.6082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.11399999999992 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7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13270 0.85878 0.98989 0.91420 0.94764 1.18592 1.20498 0.14709 0.34790 0.43448 1.13248 0.85913 0.98381 0.82468 1.08534 1.24068 1.07913 0.16512 0.38774 0.34695 1.13261 0.85889 0.98506 0.91121 1.04018 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-0.03584 1.17451 0.81393 0.80186 0.21435 0.91893 0.78503 0.80742 0.07665 0.12304 0.15165 0.51273 0.22895 0.51620 0.23392 0.50260 0.22325 0.50975 0.25680 0.51094 0.24603 0.51582 0.23879 0.51610 0.24274 -6.5402 1.1618 -0.0393 6.6428 -98.1249 -106.0112 -79.8876 2.5870 0.2020 4.5309 -3.4504 -11.3367 14.7870 2.5870 0.2020 4.5309 -115.9049 -2.8897 -13.3536 -3.4080 -13.8122 -4.9357 -8.1947 -3.1171 -2.9846 3.3927 -2831.9327 -844.5805 -577.6761 7.8143 3.3469 -24.4376 99.2229 -7.4790 69.8010 -659.4323 -503.3643 -240.0541 40.2363 -6.2747 -9.4425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421065 0.000000 4.305208 3.002739 0.000000 4.610767 4.495657 2.298207 0.000000 2.207093 3.539946 3.625504 2.848442 0.000000 1.406953 3.572123 4.617541 4.195587 1.364061 0.000000 3.713879 3.219819 1.292862 1.301749 2.500979 3.671534 0.000000 3.573777 4.962919 4.439824 2.858460 1.462168 2.389480 3.161400 0.000000 4.521218 5.759162 4.932907 3.078146 2.493835 3.385775 3.671994 1.418485 0.000000 2.306723 2.505618 2.323373 2.348831 1.388108 2.307313 1.431846 2.589970 3.384407 0.000000 4.258329 5.772573 5.259319 3.656814 2.445247 3.037751 4.041172 1.410120 2.488849 3.535001 0.000000 5.806932 7.131243 6.090673 3.985567 3.758757 4.559993 4.835021 2.407046 1.415999 4.701643 2.819589 0.000000 4.612210 5.510499 4.733035 3.253465 2.960016 3.785388 3.650106 2.569351 1.513157 3.445288 3.879538 2.554223 0.000000 5.617810 7.146869 6.358393 4.450844 3.743042 4.326847 5.124487 2.429711 2.871869 4.819373 1.409909 2.451915 4.384966 0.000000 6.269765 7.731742 6.713702 4.583049 4.247506 4.946527 5.451574 2.787219 2.471063 5.289218 2.437341 1.413162 3.860212 1.412919 0.000000 1.562931 1.226302 2.841981 3.698685 2.318031 2.437349 2.547023 3.754458 4.602573 1.440908 4.589917 5.961513 4.502782 5.959297 6.533991 0.000000 4.016848 5.522974 5.299043 4.071693 2.638428 2.975810 4.209461 2.174096 3.468719 3.587456 1.094424 3.913738 4.743225 2.185898 3.438354 4.414708 0.000000 6.641993 7.877980 6.721260 4.607973 4.650281 5.440850 5.522595 3.403314 2.165239 5.495637 3.915070 1.095528 2.746841 3.441347 2.175440 6.747958 5.009232 0.000000 4.857238 5.259019 3.992245 2.583754 3.199367 4.246901 3.046822 2.999064 2.158485 3.247377 4.300843 3.156451 1.106208 4.869231 4.401179 4.378146 5.092750 3.317430 0.000000 3.907461 4.912934 4.736448 3.728398 2.733772 3.242305 3.744490 2.819304 2.187996 3.198835 4.190288 3.388708 1.104949 4.919122 4.593049 3.951851 4.899349 3.668672 1.785959 0.000000 5.588117 6.528644 5.715477 4.171237 4.012473 4.722368 4.682667 3.459978 2.166763 4.542680 4.644724 2.670751 1.101990 4.889215 4.076415 5.554733 5.596488 2.418425 1.783607 1.783132 0.000000 6.334917 7.889421 7.135227 5.300562 4.617111 5.081501 5.956124 3.424226 3.965980 5.661611 2.173596 3.446384 5.479076 1.094112 2.183985 6.731506 2.520690 4.348298 5.942225 5.994126 5.963302 0.000000 7.348835 8.822358 7.697460 5.500914 5.342431 6.008996 6.456802 3.882179 3.454984 6.369518 3.431059 2.174558 4.728031 2.177222 1.095007 7.627367 4.348565 2.498663 5.256117 5.518948 4.755840 2.517483 0.000000 0.9787592 0.3915790 0.3425761 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5619 LenP2D= 19378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.31D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -810.638287415183 -809.522684327953 1.115603087230 -810.514265696849 -0.991581368896 -810.840474763755 -0.326209066905 -810.973117320722 -0.132642556967 -811.083952303378 -0.110834982656 -811.106487295843 -0.022534992466 -811.114682906474 -0.008195610631 -811.119185816189 -0.004502909714 -811.119427485725 -0.000241669536 -811.119460442055 -0.000032956330 -811.119464680614 -0.000004238560 -811.119359361209 0.000105319406 -811.119358996771 0.000000364438 -811.119359481213 -0.000000484442 -811.119359673261 -0.000000192048 -811.119359744183 -0.000000070922 -811.119359753432 -0.000000009248 -811.119359754579 -0.000000001147 -811.119359754573 0.000000000006 -811.119359754625 -0.000000000053 -811.119359754609 0.000000000017 -811.119359755 22 8.088342333794e+02 -4.087365273971e+03 1.371767080766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57313176e+00 4.57101524e-01 -1.54458928e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.019066714 0.006083000 -0.001501285 0.084395734 -0.020454283 0.008480971 0.091733788 -0.051261531 0.001048192 -0.094392751 -0.037255461 0.022697473 0.008194636 -0.050470646 0.017671158 -0.050518328 0.056339091 -0.018433893 0.001154715 0.077158074 -0.022271858 -0.004014630 0.003773469 -0.005818078 0.000611585 0.002867997 -0.000150478 0.003742360 0.010744052 -0.002642701 0.012707461 0.003908326 -0.002312242 0.001041070 0.000141572 0.006721132 0.008579883 -0.002101251 0.015200586 -0.010003817 -0.002705176 -0.007624618 -0.012040611 -0.003278580 -0.005630492 -0.058567398 0.001876754 -0.002669655 0.002047399 0.000638854 -0.001114921 -0.000361189 0.000313306 0.002720475 -0.000024953 0.000877014 -0.000108869 0.003145749 0.003327441 -0.000928234 -0.003403175 0.000074482 -0.000607146 -0.000958005 -0.000155891 -0.002606505 -0.002136237 -0.000440614 -0.000119012 0.094392751 0.026896815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -811.149469653420 -811.149579316665 -0.000109663245 -811.149578844348 0.000000472317 -811.149578937733 -0.000000093385 -811.149580028170 -0.000001090437 -811.149502543833 0.000077484337 -811.149502666500 -0.000000122667 -811.149502209162 0.000000457337 -811.149502822560 -0.000000613398 -811.149502866604 -0.000000044044 -811.149502868345 -0.000000001740 -811.149502868598 -0.000000000253 -811.149502868661 -0.000000000064 -811.149502868678 -0.000000000017 -811.149502868679 -0.000000000001 -811.149502869 15 8.076793777192e+02 -4.054125174092e+03 1.356035678485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.882724 -18.814204 -18.812701 -18.806426 -14.236596 -14.177377 -14.155600 -10.069230 -10.041916 -9.997431 -9.963049 -9.952165 -9.943726 -9.942547 -9.940570 -9.921619 -1.129596 -1.115045 -1.014358 -0.970935 -0.961916 -0.828304 -0.819427 -0.746593 -0.736345 -0.710654 -0.668737 -0.646376 -0.614124 -0.586122 -0.565814 -0.525912 -0.510044 -0.501775 -0.474362 -0.468962 -0.453897 -0.446965 -0.426050 -0.419708 -0.407366 -0.404185 -0.394056 -0.387591 -0.376861 -0.366739 -0.356029 -0.352140 -0.346133 -0.337022 -0.285968 -0.279526 -0.271087 -0.264986 -0.258657 -0.251173 -0.248222 -0.165189 -0.123833 -0.084889 -0.072396 -0.021656 -0.015866 0.013980 0.042842 0.054855 0.057567 0.081656 0.093732 0.102822 0.106087 0.110831 0.116410 0.130198 0.137428 0.144799 0.159242 0.166609 0.181119 0.185118 0.192238 0.210351 0.223907 0.239012 0.242018 0.251177 0.259760 0.273024 0.294792 0.305696 0.316555 0.321409 0.325519 0.332996 0.338426 0.345155 0.348113 0.360652 0.362928 0.369728 0.379471 0.396577 0.410856 0.414385 0.425372 0.438073 0.454051 0.465459 0.489753 0.492181 0.506753 0.512818 0.522830 0.527809 0.567571 0.575093 0.584520 0.593492 0.608054 0.630935 0.641439 0.659487 0.671904 0.688156 0.694091 0.716547 0.728553 0.752250 0.769968 0.773444 0.813858 0.824175 0.838043 0.860193 0.889645 0.901611 0.916661 0.928198 0.954965 0.973254 1.009432 1.011488 1.051219 1.076347 1.101636 1.118061 1.143161 1.167497 1.240945 1.251291 1.269255 1.349510 1.433432 1.461847 1.546904 1.597682 1.670051 1.754990 22.237241 22.308593 22.500974 22.534519 22.541423 22.604211 22.619700 22.643182 22.744636 31.297767 31.327323 31.423737 41.415472 41.439803 41.496402 41.550519 29.115342 29.116684 29.116716 29.116462 22.047186 22.043339 22.048187 15.955824 15.954772 15.954827 15.955340 15.954392 15.955783 15.955818 15.954777 15.955322 2.383137 2.289949 2.669828 2.711841 2.625191 1.716213 1.985433 1.770014 1.668211 2.203216 1.688959 1.680921 1.909977 1.483219 1.885675 1.686956 1.470957 2.410470 1.620013 1.356026 2.555076 1.539652 1.500123 2.326424 1.309500 1.277197 2.096972 1.737791 1.215106 2.213423 1.685789 1.303900 1.418017 1.639360 2.164329 2.466574 2.061923 2.030115 1.548447 2.209686 2.123305 2.558792 2.609438 1.596712 1.444064 2.936087 2.709583 3.021452 2.363240 2.877403 2.051120 1.451318 2.580984 1.486410 2.008623 1.254041 1.156523 1.264507 1.272184 1.365760 2.137037 2.362505 1.268738 2.540583 1.233504 1.752488 1.393583 1.508951 1.532907 1.318152 1.345614 1.386650 1.727219 1.747724 1.831766 2.257952 1.804467 1.890862 2.862143 1.682719 1.801796 2.015456 2.071239 1.943888 1.964142 2.081818 1.961763 1.788311 1.938913 1.979619 1.901303 2.026335 2.083928 2.277556 2.420009 2.893310 2.184758 2.239936 2.038349 2.013885 2.974694 2.577223 2.137802 2.178446 2.477808 2.579480 2.486217 2.601049 2.431069 2.489599 2.520553 2.568889 2.453600 2.593639 2.447293 2.534451 2.703574 2.786972 2.895980 2.533594 2.768686 2.950698 2.757099 3.007378 2.704587 2.902605 2.782350 2.980811 2.803269 2.695964 2.876261 2.669926 3.116124 3.367612 2.779402 3.549766 3.909579 3.491577 4.939029 5.154719 5.184835 5.373169 57.410471 57.410723 57.409499 57.391799 57.404370 57.400420 57.395539 57.391368 57.383598 80.075968 80.065956 80.069595 105.846297 105.851735 105.842494 105.837615 8.076793777192D+02 PT2762.700S Thu Nov 2 19:18:54 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C C C H H H H H H H -0.163593 -0.105049 -0.156201 -0.192218 -0.236866 0.066342 0.089835 0.357459 0.383986 0.092197 -0.341618 -0.387697 -0.843785 -0.224487 -0.216322 0.132622 0.258320 0.249878 0.274157 0.233455 0.243028 0.245397 0.241158 0.00000 -14.17738 -14.15560 -10.06923 -10.04192 -9.99743 -9.96305 -9.95217 -9.94373 -9.94255 -9.94057 -9.92162 -1.12960 -1.11504 -1.01436 -0.97093 -0.96192 -0.82830 -0.81943 -0.74659 -0.73634 -0.71065 -0.66874 -0.64638 -0.61412 -0.58612 -0.56581 -0.52591 -0.51004 -0.50177 -0.47436 -0.46896 -0.45390 -0.44696 -0.42605 -0.41971 -0.40737 -0.40418 -0.39406 -0.38759 -0.37686 -0.36674 -0.35603 -0.35214 -0.34613 -0.33702 -0.28597 -0.27953 -0.27109 -0.26499 -0.25866 -0.25117 -0.24822 -0.16519 -0.12383 -0.08489 -0.07240 -0.02166 -0.01587 0.01398 0.04284 0.05485 0.05757 0.08166 0.09373 0.10282 0.10609 0.11083 0.11641 0.13020 0.13743 0.14480 0.15924 0.16661 0.18112 0.18512 0.19224 0.21035 0.22391 0.23901 0.24202 0.25118 0.25976 0.27302 0.29479 0.30570 0.31656 0.32141 0.32552 0.33300 0.33843 0.34515 0.34811 0.36065 0.36293 0.36973 0.37947 0.39658 0.41086 0.41439 0.42537 0.43807 0.45405 0.46546 0.48975 0.49218 0.50675 0.51282 0.52283 0.52781 0.56757 0.57509 0.58452 0.59349 0.60805 0.63094 0.64144 0.65949 0.67190 0.68816 0.69409 0.71655 0.72855 0.75225 0.76997 0.77344 0.81386 0.82417 0.83804 0.86019 0.88964 0.90161 0.91666 0.92820 0.95496 0.97325 1.00943 1.01149 1.05122 1.07635 1.10164 1.11806 1.14316 1.16750 1.24094 1.25129 1.26926 1.34951 1.43343 1.46185 1.54690 1.59768 1.67005 1.75499 22.23724 22.30859 22.50097 22.53452 22.54142 22.60421 22.61970 22.64318 22.74464 31.29777 31.32732 31.42374 41.41547 41.43980 41.49640 41.55052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13279 0.85875 0.99235 0.92666 0.92394 1.16655 1.20451 0.17346 0.36341 0.44437 1.13259 0.85903 0.98942 0.85057 1.05492 1.22974 1.07416 0.18462 0.39694 0.35996 1.13280 0.85876 0.99636 0.93642 0.96764 1.24039 1.06533 0.22938 0.37828 0.36928 1.13277 0.85880 0.98999 0.94055 0.95677 1.25147 1.07477 0.22350 0.40198 0.38164 1.15936 0.83070 0.84776 0.76407 1.02504 0.95775 1.04885 0.15813 0.08509 0.37542 1.16067 0.82928 0.97294 0.91273 0.81266 0.90309 0.91453 0.05181 0.13074 0.24473 1.15961 0.83055 0.89252 0.61043 0.95780 0.97822 0.99354 0.02589 0.18705 0.30114 1.17434 0.81391 0.76046 0.36284 0.73958 0.88153 0.96251 -0.09486 0.17812 -0.14469 1.17443 0.81391 0.76272 0.39338 0.91599 0.75516 0.89952 -0.11308 0.17804 -0.13467 1.17410 0.81445 0.75521 0.25160 0.84577 0.81777 0.96194 0.01205 -0.02712 0.20548 1.17439 0.81404 0.75748 0.53893 0.92775 0.76427 0.92262 0.08384 0.23081 0.11764 1.17439 0.81406 0.75465 0.55312 0.90771 0.76599 0.93869 0.07202 0.23595 0.15226 1.17416 0.81429 0.72105 0.74696 0.93047 0.93890 0.87459 0.23292 0.22184 0.16289 1.17440 0.81417 0.75583 0.53720 0.90494 0.76320 0.94114 0.01143 0.22872 0.09484 1.17444 0.81413 0.75950 0.53501 0.94186 0.74372 0.91164 0.14153 0.22459 -0.02862 1.17458 0.81398 0.79975 0.24879 0.90000 0.77610 0.79091 0.05750 0.12922 0.15889 0.51105 0.23132 0.51428 0.24125 0.50327 0.22311 0.50751 0.26192 0.50974 0.25081 0.51364 0.24180 0.51425 0.24578 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C C C H H H H H H H -0.186782 -0.131961 -0.174642 -0.212247 -0.252180 0.066825 0.063249 0.366255 0.354589 0.188740 -0.331763 -0.368851 -0.818092 -0.225867 -0.217806 0.150271 0.257635 0.244470 0.273617 0.230571 0.239445 0.244557 0.239966 0.00000 -2.70346562e+00 5.55595738e-01 -2.19668092e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8715 1.4122 -0.0558 7.0154 -98.2884 -106.8671 -80.1925 2.6107 -0.3014 4.8451 -3.1724 -11.7511 14.9235 2.6107 -0.3014 4.8451 -126.1124 -0.8175 -12.2331 -3.8999 -10.7408 -6.7625 -11.1656 -3.2027 -2.6002 4.9741 -2912.6865 -846.8374 -596.8410 17.8926 -5.5907 -11.6230 108.3468 -12.7381 80.3714 -678.2681 -520.8380 -245.6979 48.2081 -10.5847 -6.2662 0 -811.1495029 3.458E-9 5.194E-5 -2.3586025,-8.7366744,11.0952769,1.9410176,-0.2240936,3.6022501 C01 [X(C9H7N3O4)] -2.7034656 0.5555957 -0.0219668 @ -0.000153250 -0.000030526 0.000014393 -0.000065906 -0.000006622 -0.000006337 0.000025395 -0.000007427 0.000005912 -0.000081067 -0.000038382 0.000007422 -0.000098014 -0.000137372 0.000058054 0.000235391 0.000134137 -0.000035640 0.000057927 0.000015456 0.000026318 0.000039550 0.000003085 0.000033637 0.000018299 -0.000000323 0.000000438 -0.000072037 -0.000012371 -0.000046606 0.000000617 0.000001570 -0.000010623 -0.000011687 -0.000004871 -0.000004292 -0.000011824 0.000002329 -0.000010515 -0.000000922 -0.000002109 -0.000027977 -0.000024828 -0.000005550 0.000009997 0.000131431 0.000080653 -0.000022615 0.000004540 -0.000000436 -0.000004335 0.000002157 0.000001068 0.000007725 0.000003314 -0.000003108 0.000006525 0.000012415 0.000002944 0.000001721 -0.000006546 0.000008379 0.000004660 -0.000001341 -0.000002031 -0.000005883 -0.000003613 0.000001507 -0.000001978 214.11399999999992 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000199181 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H7N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6817.inp" -scrdir="/scratch/" chk=000199181-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 000199181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000237 0.000056 0.028110 0.007875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850927e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.2605677049 174 412 174 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421065 0.000000 4.305208 3.002739 0.000000 4.610767 4.495658 2.298207 0.000000 2.207094 3.539945 3.625504 2.848442 0.000000 1.406953 3.572122 4.617542 4.195587 1.364062 0.000000 3.713879 3.219818 1.292862 1.301750 2.500978 3.671534 0.000000 3.573777 4.962919 4.439825 2.858460 1.462168 2.389480 3.161401 0.000000 4.521219 5.759162 4.932908 3.078147 2.493835 3.385775 3.671995 1.418485 0.000000 2.306723 2.505618 2.323373 2.348832 1.388107 2.307313 1.431846 2.589971 3.384407 0.000000 4.258329 5.772574 5.259320 3.656815 2.445247 3.037752 4.041173 1.410120 2.488849 3.535002 0.000000 5.806932 7.131243 6.090673 3.985567 3.758757 4.559993 4.835022 2.407046 1.415999 4.701643 2.819589 0.000000 4.612209 5.510499 4.733035 3.253465 2.960016 3.785388 3.650106 2.569351 1.513158 3.445288 3.879538 2.554223 0.000000 5.617810 7.146869 6.358393 4.450844 3.743041 4.326847 5.124487 2.429710 2.871868 4.819372 1.409909 2.451915 4.384966 0.000000 6.269765 7.731742 6.713703 4.583049 4.247506 4.946527 5.451574 2.787219 2.471063 5.289218 2.437341 1.413161 3.860213 1.412919 0.000000 1.562931 1.226301 2.841981 3.698685 2.318031 2.437349 2.547023 3.754458 4.602573 1.440908 4.589918 5.961513 4.502782 5.959297 6.533991 0.000000 4.016848 5.522973 5.299043 4.071693 2.638427 2.975810 4.209461 2.174096 3.468719 3.587456 1.094424 3.913739 4.743225 2.185898 3.438355 4.414707 0.000000 6.641994 7.877980 6.721261 4.607973 4.650281 5.440851 5.522596 3.403314 2.165240 5.495637 3.915071 1.095529 2.746842 3.441347 2.175440 6.747958 5.009233 0.000000 4.857238 5.259019 3.992245 2.583753 3.199367 4.246901 3.046822 2.999064 2.158485 3.247376 4.300844 3.156451 1.106209 4.869231 4.401179 4.378146 5.092750 3.317431 0.000000 3.907461 4.912933 4.736448 3.728398 2.733772 3.242304 3.744490 2.819303 2.187997 3.198835 4.190288 3.388708 1.104948 4.919121 4.593049 3.951851 4.899349 3.668672 1.785959 0.000000 5.588117 6.528644 5.715477 4.171237 4.012474 4.722368 4.682667 3.459978 2.166764 4.542680 4.644724 2.670751 1.101990 4.889215 4.076414 5.554733 5.596489 2.418425 1.783607 1.783132 0.000000 6.334918 7.889420 7.135227 5.300561 4.617110 5.081501 5.956124 3.424225 3.965979 5.661611 2.173595 3.446384 5.479076 1.094112 2.183985 6.731505 2.520690 4.348298 5.942225 5.994126 5.963302 0.000000 7.348835 8.822358 7.697461 5.500914 5.342431 6.008996 6.456803 3.882178 3.454983 6.369518 3.431058 2.174558 4.728031 2.177223 1.095006 7.627367 4.348566 2.498663 5.256117 5.518948 4.755840 2.517483 0.000000 C9H7N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.11399999999992 AuxInfo=1/0/N:13,15,14,12,11,9,8,10,16,6,5,7,2,3,4,1/E:(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,13.1,14.1,15.1/rA:23OO1O1O1NN2NC3C3C3C3C3CC3C3C3HHHHHHH/rB:;;;;s1s5;s3s4;s5;s8;s5s7;s8;s9;s9;s11;s12s14;s1s2s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9787591 0.3915790 0.3425761 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= 6105 NPrTT= 32235 LenC2= 5619 LenP2D= 19378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.31D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 171 171 171 171 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -810.630640585508 -808.878927673519 1.751712911989 -809.636556118932 -0.757628445413 -808.194968036437 1.441588082496 -810.996918779958 -2.801950743521 -810.903729844914 0.093188935044 -811.022455914594 -0.118726069681 -811.147220376561 -0.124764461967 -811.147187897172 0.000032479389 -811.149049484344 -0.001861587172 -811.149390368800 -0.000340884456 -811.149498587102 -0.000108218302 -811.149509095880 -0.000010508778 -811.149512111932 -0.000003016051 -811.149529161648 -0.000017049716 -811.149529116875 0.000000044773 -811.149529122941 -0.000000006065 -811.149529266798 -0.000000143858 -811.149529339145 -0.000000072347 -811.149529342190 -0.000000003044 -811.149529342336 -0.000000000146 -811.149529342356 -0.000000000020 -811.149529342359 -0.000000000003 -811.149529342355 0.000000000005 -811.149529342 24 8.076792171643e+02 -4.054124797111e+03 1.356035482899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594568. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 6.60D+02 2.12D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.03D+03 1.07D+01. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 2.37D+00 2.16D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 2.92D-03 7.08D-03. 60 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 8.85D-07 8.04D-05. 17 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 6.60D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 2.30D-14 3.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 356 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.772 3.356 122.330 -6.737 5.491 97.219 445.318 0.774 356.121 -9.318 -17.615 188.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164S Thu Nov 2 19:23:50 2017 -18.88273 -18.81421 -18.81270 -18.80642 -14.23660 -14.17738 -14.15560 -10.06923 -10.04192 -9.99744 -9.96305 -9.95217 -9.94373 -9.94255 -9.94057 -9.92162 -1.12960 -1.11505 -1.01436 -0.97094 -0.96192 -0.82831 -0.81943 -0.74659 -0.73635 -0.71065 -0.66874 -0.64638 -0.61412 -0.58612 -0.56582 -0.52591 -0.51005 -0.50178 -0.47436 -0.46896 -0.45390 -0.44697 -0.42605 -0.41971 -0.40737 -0.40419 -0.39406 -0.38759 -0.37686 -0.36674 -0.35603 -0.35214 -0.34613 -0.33702 -0.28597 -0.27953 -0.27109 -0.26499 -0.25866 -0.25117 -0.24822 -0.16519 -0.12384 -0.08489 -0.07240 -0.02166 -0.01587 0.01398 0.04284 0.05485 0.05757 0.08165 0.09372 0.10282 0.10608 0.11082 0.11641 0.13019 0.13743 0.14480 0.15924 0.16660 0.18108 0.18512 0.19222 0.21029 0.22390 0.23901 0.24201 0.25117 0.25976 0.27301 0.29477 0.30570 0.31655 0.32140 0.32553 0.33300 0.33842 0.34517 0.34811 0.36063 0.36295 0.36968 0.37945 0.39656 0.41085 0.41438 0.42538 0.43809 0.45401 0.46545 0.48974 0.49217 0.50675 0.51281 0.52283 0.52780 0.56755 0.57509 0.58452 0.59348 0.60807 0.63094 0.64143 0.65949 0.67188 0.68815 0.69410 0.71656 0.72856 0.75224 0.76996 0.77344 0.81383 0.82417 0.83805 0.86018 0.88964 0.90157 0.91667 0.92820 0.95496 0.97325 1.00939 1.01147 1.05122 1.07635 1.10162 1.11806 1.14316 1.16749 1.24095 1.25129 1.26926 1.34947 1.43342 1.46186 1.54691 1.59768 1.67005 1.75498 22.23724 22.30859 22.50097 22.53451 22.54142 22.60421 22.61970 22.64318 22.74463 31.29776 31.32732 31.42373 41.41547 41.43980 41.49640 41.55051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C C C C C H H H H H H H -0.186778 -0.131959 -0.174631 -0.212242 -0.252110 0.066824 0.063285 0.366227 0.354451 0.188652 -0.331735 -0.368840 -0.818069 -0.225829 -0.217813 0.150269 0.257635 0.244497 0.273614 0.230574 0.239452 0.244549 0.239979 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 C C C C C C C C C -0.186778 -0.131959 -0.174631 -0.212242 -0.252110 0.066824 0.063285 0.366227 0.354451 0.188652 -0.074100 -0.124343 -0.074430 0.018720 0.022166 0.150269 0.00000 2.69297278e+00 -4.98769700e-01 3.42152921e-01 1.93771920e+02 3.35572129e+00 1.22329531e+02 -6.73727452e+00 5.49134314e+00 9.72188336e+01 -6.3350 -1.6128 -0.0007 -0.0005 -0.0002 8.2725 22.9211 52.1778 71.8900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6178 52.1749 71.8769 84.7632 134.9551 140.0243 170.6369 206.7930 244.9096 273.0894 295.2945 338.7598 369.6872 414.1682 434.3739 461.2551 485.0007 528.9326 538.7792 612.8216 619.5311 642.6060 647.2940 696.1420 704.1751 715.9119 768.8836 784.4477 801.4664 870.4921 924.2055 950.5115 989.2201 992.0578 996.5306 1044.3525 1047.0136 1106.7950 1131.7395 1162.7205 1179.4218 1187.7751 1224.7029 1288.3150 1310.3493 1343.7189 1376.0711 1381.0809 1399.8737 1435.4671 1473.5359 1478.4189 1483.7369 1589.3473 1614.6828 1804.6644 2985.1220 3067.2576 3099.2284 3137.6667 3151.0050 3160.6645 3178.2865 7.1673 6.6455 9.6786 6.8017 1.1787 6.2413 3.2137 5.3477 7.2237 8.0897 5.0554 5.3215 8.8473 9.4278 3.9764 3.7566 8.2308 5.9226 5.4696 9.9298 8.4324 11.9906 7.5513 12.3291 8.7703 3.0029 1.4177 7.1584 6.6846 1.2953 9.0886 1.3762 1.7262 6.7548 1.3458 1.6321 1.9907 2.6784 8.2130 2.3890 1.0607 13.4553 2.6418 1.4500 10.6957 11.7638 6.8565 9.2895 1.2321 2.2721 1.1533 1.2833 1.7921 6.1353 7.0168 12.9253 1.0382 1.0971 1.0987 1.0873 1.0896 1.0951 1.1010 0.0022 0.0107 0.0295 0.0288 0.0126 0.0721 0.0551 0.1347 0.2553 0.3555 0.2597 0.3598 0.7124 0.9528 0.4421 0.4709 1.1407 0.9763 0.9355 2.1971 1.9069 2.9173 1.8641 3.5203 2.5623 0.9068 0.4938 2.5953 2.5299 0.5783 4.5739 0.7326 0.9952 3.9169 0.7874 1.0488 1.2857 1.9331 6.1979 1.9029 0.8693 11.1844 2.3346 1.4180 10.8202 12.5146 7.6495 10.4395 1.4226 2.7584 1.4754 1.6526 2.3244 9.1311 10.7786 24.8018 5.4506 6.0816 6.2176 6.3070 6.3740 6.4455 6.5529 0.0529 0.1812 0.2591 0.1953 1.5115 3.2288 4.4382 1.8512 2.7299 1.2381 0.7321 0.4171 5.5068 6.7087 2.7856 5.3384 39.8075 2.4151 6.4454 3.8849 5.0538 2.0932 21.5104 10.1377 12.2322 4.9871 71.0216 28.8506 11.1858 0.0167 21.5995 1.2231 2.7003 43.0127 0.1463 8.2215 6.1567 10.3631 48.2612 3.0552 1.0212 119.4977 1.5908 3.1716 120.4311 139.3065 101.5687 17.1580 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