Gaussian 09 GINC-KIMIK2101 CBGUSER 000139132 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.1051 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12737.inp" -scrdir="/scratch/" chk=000139132.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 2 3 6 9 9 18 19 6 7 8 9 10 13 11 14 12 15 12 16 17 1.3961 1.3963 1.333 1.3318 1.3563 1.0152 1.0155 1.4357 1.3949 1.395 1.3945 1.3948 1.0875 1.3949 1.0875 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 9 9 18 6 6 7 2 2 5 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 10 10 11 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 9 18 19 19 7 8 8 5 9 9 10 13 13 11 14 14 4 6 6 12 15 15 12 16 16 11 17 17 111.2132 104.4747 104.3923 121.821 123.1372 115.0417 120.0028 120.0018 119.9954 120.8729 109.8502 129.277 120.0111 120.9254 119.0635 119.9894 120.9323 119.0782 126.4598 110.0696 123.4705 119.9941 120.016 119.9899 120.006 120.0082 119.9858 120.004 119.9971 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 1 1 1 1 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 16 1 1 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 2 3 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 9 5 9 4 6 3 6 3 6 2 9 2 9 10 13 10 13 11 14 11 14 3 4 3 4 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 17 -0.022 0.0336 -179.9985 0.0017 179.9934 -0.0317 -0.0196 -179.9913 179.9914 0.0197 -90.002 89.9977 90.011 -89.9893 -179.986 -0.005 0.001 179.982 179.9863 0.0098 -0.0007 -179.9772 0.0199 179.9957 -179.9798 -0.0041 -0.0006 179.9932 -179.982 0.0119 0.0 -179.9947 179.977 -0.0178 0.0 179.9929 -179.9939 -0.0009 0.0003 -179.9926 179.9951 0.0021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3542 LenP2D= 12795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.03D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01616 0.01853 0.01975 0.02059 0.02143 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02170 0.02270 0.02270 0.02287 0.02333 0.12481 0.14023 0.15998 0.16000 0.16000 0.16015 0.16059 0.16315 0.21991 0.22000 0.22866 0.23804 0.24994 0.25407 0.30972 0.35105 0.35134 0.35247 0.35268 0.35290 0.36954 0.40921 0.42187 0.42221 0.42567 0.45082 0.45159 0.46468 0.46486 0.46586 0.47723 0.50849 0.54380 0.55094 0.70866 RFO step: Lambda=-1.35700649D-06. 1 2 3 0.00129004 0.00000140 0.00000000 0.00000146 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.73024 2.77168 2.54062 2.56171 2.60015 1.91953 1.91968 2.80888 2.68211 2.68211 2.75767 2.66989 2.07019 2.66989 2.07019 2.67232 2.06988 2.67233 2.06987 2.07016 1.92999 1.83687 1.80983 2.09761 2.09435 2.09122 2.09949 2.09945 2.08403 2.16329 1.91759 2.20230 2.09827 2.08634 2.09848 2.09827 2.08635 2.09848 2.16502 1.93049 2.18768 2.09719 2.09004 2.09593 2.09720 2.09004 2.09593 2.09141 2.09588 2.09588 0.00143 -0.00125 3.14088 -0.00102 -3.14101 0.00061 -0.00006 3.14151 3.14153 -0.00009 -1.58199 1.55997 1.58227 -1.55896 -3.12235 0.03360 -0.00322 -3.13046 3.12233 -0.03361 0.00321 3.13044 0.00027 -3.14130 3.14154 -0.00002 0.00255 -3.13251 3.12969 -0.00538 -0.00253 3.13252 -3.12966 0.00538 -0.00184 -3.13783 3.13320 -0.00279 0.00183 3.13782 -3.13319 0.00280 -0.00051 0.00035 0.00020 0.00002 -0.00007 0.00000 0.00003 0.00007 0.00004 0.00005 0.00024 0.00005 0.00003 0.00005 0.00003 0.00005 0.00002 0.00005 0.00002 0.00003 -0.00005 0.00026 0.00001 0.00011 -0.00003 -0.00008 0.00001 0.00003 -0.00004 0.00010 -0.00019 0.00009 0.00003 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00013 -0.00003 -0.00010 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00008 0.00007 0.00004 0.00005 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 -0.00040 0.00048 -0.00044 -0.00049 -0.00005 0.00004 -0.00001 -0.00024 -0.00008 -0.00008 -0.00013 0.00000 -0.00005 0.00000 -0.00005 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 0.00007 -0.00002 -0.00030 0.00031 0.00026 -0.00058 0.00001 0.00000 -0.00001 0.00026 0.00007 -0.00033 0.00002 0.00014 -0.00016 0.00002 0.00014 -0.00016 0.00041 0.00019 -0.00060 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00003 -0.00001 -0.00001 0.00026 -0.00023 -0.00013 -0.00019 0.00010 0.00011 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00002 0.00001 0.00008 0.00005 -0.00001 -0.00001 -0.00007 -0.00005 0.00001 0.00000 0.00007 0.00005 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00005 0.00007 0.00002 -0.00001 -0.00005 -0.00007 0.00004 0.00000 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00131 0.00141 0.00001 -0.00025 -0.00017 0.00001 0.00008 0.00004 0.00003 0.00005 0.00063 0.00008 0.00006 0.00008 0.00006 0.00008 0.00003 0.00007 0.00003 0.00006 -0.00029 0.00088 -0.00021 0.00079 -0.00015 -0.00065 0.00002 0.00011 -0.00014 0.00063 -0.00060 -0.00003 0.00009 0.00006 -0.00016 0.00010 0.00006 -0.00016 0.00065 0.00022 -0.00086 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00447 0.00393 0.00218 0.00318 -0.00180 -0.00192 0.00016 0.00030 0.00022 0.00036 0.00073 -0.00043 0.00079 -0.00038 0.00008 -0.00005 0.00003 -0.00010 -0.00004 0.00005 0.00001 0.00011 -0.00081 -0.00094 0.00022 0.00009 -0.00002 -0.00011 0.00011 0.00002 -0.00006 0.00008 -0.00016 -0.00001 -0.00003 -0.00003 0.00006 0.00006 0.00007 0.00007 -0.00007 -0.00008 -0.00172 0.00189 -0.00043 -0.00073 -0.00023 0.00005 0.00008 -0.00020 -0.00005 -0.00003 0.00050 0.00008 0.00001 0.00008 0.00001 0.00003 -0.00002 0.00003 -0.00002 0.00002 -0.00022 0.00085 -0.00051 0.00110 0.00012 -0.00122 0.00003 0.00011 -0.00014 0.00089 -0.00053 -0.00036 0.00012 0.00021 -0.00032 0.00012 0.00020 -0.00033 0.00105 0.00041 -0.00146 -0.00002 0.00007 -0.00004 -0.00004 0.00008 -0.00004 -0.00004 0.00002 0.00002 -0.00421 0.00371 0.00205 0.00299 -0.00169 -0.00181 0.00015 0.00029 0.00020 0.00034 0.00069 -0.00041 0.00080 -0.00030 0.00013 -0.00006 0.00002 -0.00017 -0.00009 0.00006 0.00002 0.00017 -0.00076 -0.00088 0.00021 0.00009 -0.00003 -0.00010 0.00016 0.00009 -0.00004 0.00008 -0.00020 -0.00009 0.00001 -0.00003 0.00008 0.00004 0.00003 0.00007 -0.00009 -0.00005 2.72852 2.77357 2.54019 2.56098 2.59993 1.91959 1.91975 2.80867 2.68206 2.68208 2.75817 2.66998 2.07020 2.66998 2.07020 2.67235 2.06986 2.67235 2.06986 2.07018 1.92977 1.83772 1.80932 2.09872 2.09447 2.08999 2.09951 2.09956 2.08389 2.16418 1.91706 2.20194 2.09838 2.08655 2.09817 2.09839 2.08655 2.09816 2.16607 1.93090 2.18622 2.09717 2.09011 2.09589 2.09716 2.09011 2.09589 2.09137 2.09590 2.09590 -0.00278 0.00245 -3.14026 0.00197 3.14048 -0.00120 0.00009 -3.14139 -3.14145 0.00025 -1.58130 1.55956 1.58307 -1.55926 -3.12222 0.03354 -0.00320 -3.13062 3.12224 -0.03355 0.00322 3.13062 -0.00049 3.14101 -3.14143 0.00007 0.00252 -3.13262 3.12985 -0.00529 -0.00257 3.13259 -3.12987 0.00530 -0.00184 -3.13786 3.13328 -0.00274 0.00186 3.13789 -3.13328 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000511 0.000087 0.006483 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.800447e-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 R20 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 2 3 6 9 9 18 19 6 7 8 9 10 13 11 14 12 15 12 16 17 1.4448 1.4667 1.3444 1.3556 1.3759 1.0158 1.0158 1.4864 1.4193 1.4193 1.4593 1.4128 1.0955 1.4128 1.0955 1.4141 1.0953 1.4141 1.0953 1.0955 -DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 2 1 1 9 9 18 6 6 7 2 2 5 5 5 10 5 5 11 3 3 4 7 7 12 8 8 12 10 10 11 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 3 6 9 18 19 19 7 8 8 5 9 9 10 13 13 11 14 14 4 6 6 12 15 15 12 16 16 11 17 17 110.5803 105.2451 103.6956 120.1844 119.9977 119.8179 120.2916 120.2896 119.4062 123.9472 109.8701 126.1827 120.2219 119.5386 120.2343 120.2218 119.5389 120.2342 124.0463 110.6087 125.345 120.1604 119.7505 120.0881 120.1605 119.7502 120.0881 119.8289 120.0851 120.0853 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 2 1 1 1 1 18 18 19 19 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 5 5 13 13 5 5 14 14 7 7 15 15 8 8 16 1 1 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 2 3 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 9 5 9 4 6 3 6 3 6 2 9 2 9 10 13 10 13 11 14 11 14 3 4 3 4 12 15 12 15 12 16 12 16 11 17 11 17 10 17 10 0.082 -0.0719 -180.0408 -0.0587 180.0332 0.0347 -0.0032 -180.005 -180.0035 -0.0053 -90.6411 89.3797 90.6576 -89.3216 -178.8973 1.9253 -0.1845 -179.362 178.8966 -1.926 0.1838 179.3612 0.0154 180.017 -180.0029 -0.0014 0.1463 -179.4798 179.318 -0.3081 -0.1448 179.48 -179.3165 0.3083 -0.1055 -179.7846 179.5194 -0.1598 0.1047 179.7839 -179.5188 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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 0 154.1051 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.396132 0.000000 1.396258 2.304221 0.000000 3.484873 3.524794 2.400065 0.000000 3.539459 2.408807 3.633345 3.051553 0.000000 2.157871 1.332997 2.234566 2.422938 1.435742 0.000000 4.393095 3.271907 4.487196 3.732385 1.394918 2.451544 0.000000 4.393161 3.272033 4.487461 3.732377 1.395019 2.451617 2.416100 0.000000 2.155871 2.232506 1.331843 1.356310 2.557575 1.394547 3.423653 3.423657 0.000000 5.730670 4.528882 5.831153 4.813166 2.416073 3.729172 1.394766 2.789947 4.698952 0.000000 5.730718 4.528939 5.831357 4.813128 2.415983 3.729163 2.789591 1.394866 4.698929 2.416000 0.000000 6.293736 5.041164 6.398191 5.271047 2.789732 4.225474 2.415760 2.416086 5.221018 1.394795 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13280 0.85868 1.00064 0.90977 1.03868 1.01270 1.25801 0.24930 0.23493 0.43646 1.16030 0.82960 0.94363 0.82433 0.74396 1.12679 0.88248 0.00528 0.23743 0.25965 1.16014 0.82983 0.92979 0.78339 1.09594 0.73886 0.96256 0.23530 0.01204 0.29917 1.15895 0.83149 0.81153 0.71655 0.99588 0.95166 1.23521 0.20415 0.17190 0.54739 1.17424 0.81393 0.75701 0.35727 0.90790 0.80837 0.93948 -0.13492 0.22577 -0.20974 1.17418 0.81377 0.77158 0.34322 0.95366 0.86881 0.84832 -0.07538 0.07631 0.29769 1.17437 0.81399 0.75516 0.53654 0.93162 0.75785 0.93939 0.07171 0.23545 0.17134 1.17437 0.81399 0.75516 0.53660 0.93158 0.75782 0.93938 0.07173 0.23548 0.17137 1.17425 0.81402 0.78146 0.21849 0.89741 0.88980 0.84566 0.08987 0.03438 0.18922 1.17438 0.81413 0.75770 0.50104 0.92761 0.75457 0.94341 0.00898 0.23613 0.09596 1.17438 0.81413 0.75770 0.50111 0.92756 0.75455 0.94337 0.00899 0.23617 0.09595 1.17439 0.81414 0.75756 0.51812 0.94964 0.75202 0.92070 0.14994 0.23568 -0.03350 0.51783 0.22378 0.51785 0.22370 0.51957 0.24093 0.51956 0.24097 0.51970 0.23984 0.49021 0.18058 0.48842 0.17244 -4.3660 4.4521 0.0000 6.2356 -74.5412 -67.4636 -63.3005 6.2706 0.0022 0.0020 -6.1060 0.9715 5.1346 6.2706 0.0022 0.0020 -74.9262 31.4646 0.0040 18.0269 12.7479 -0.0004 -9.0020 -6.1747 -0.0043 -0.0035 -2032.4231 -322.6956 -282.3073 11.8942 0.0387 53.5487 -0.0116 0.0101 0.0108 -399.5127 -355.5760 -131.8729 0.0064 -0.0110 -8.7992 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.444778 0.000000 1.466710 2.393411 0.000000 3.563205 3.612857 2.412344 0.000000 3.664139 2.499756 3.743290 3.133746 0.000000 2.217300 1.344440 2.315125 2.519109 1.486394 0.000000 4.540752 3.390724 4.608327 3.808727 1.419313 2.520327 0.000000 4.541301 3.390809 4.608036 3.807910 1.419310 2.520299 2.450932 0.000000 2.220447 2.295812 1.355599 1.375943 2.626789 1.459298 3.499281 3.498831 0.000000 5.903470 4.678128 5.961225 4.879190 2.455461 3.816595 1.412846 2.827394 4.778917 0.000000 5.903893 4.678193 5.960998 4.878545 2.455458 3.816576 2.827390 1.412847 4.778584 2.447236 0.000000 6.481132 5.206616 6.535807 5.336020 2.837754 4.323995 2.450212 2.450215 5.306403 1.414133 1.414134 0.000000 4.399426 3.423617 4.470535 3.904380 2.178916 2.729463 1.095495 3.442359 3.527938 2.180587 3.922833 3.443915 0.000000 4.400436 3.423768 4.470012 3.902980 2.178917 2.729423 3.442362 1.095496 3.527157 3.922837 2.180588 3.443918 4.345176 0.000000 6.680196 5.492844 6.734974 5.632680 3.445855 4.693686 2.175254 3.922705 5.589062 1.095331 3.440865 2.180043 2.508007 5.018123 0.000000 6.680860 5.492940 6.734618 5.631691 3.445851 4.693658 3.922701 2.175252 5.588557 3.440865 1.095330 2.180044 5.018118 2.508003 4.347682 0.000000 7.572370 6.281725 7.623313 6.325071 3.933230 5.419478 3.442709 3.442713 6.378449 2.180138 2.180140 1.095484 4.349142 4.349145 2.512407 2.512412 0.000000 4.029483 4.374483 2.656943 1.015774 4.147881 3.425749 4.778246 4.777350 2.080972 5.830237 5.829495 6.291946 4.781690 4.780115 6.530031 6.528857 7.250493 0.000000 4.286338 4.024023 3.316068 1.015850 2.837965 2.745653 3.362927 3.362015 2.079140 4.217538 4.216802 4.586727 3.626401 3.624914 4.962138 4.961030 5.512251 1.757821 0.000000 2.1888971 0.5673103 0.5378171 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= 133 133 133 133 133 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3527 LenP2D= 12712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.15D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.584779230863 -547.575375519131 0.009403711732 -547.677915548416 -0.102540029285 -547.682802287913 -0.004886739497 -547.731326319471 -0.048524031558 -547.737091351956 -0.005765032485 -547.738259013787 -0.001167661831 -547.738378803296 -0.000119789509 -547.738393694498 -0.000014891202 -547.738309259970 0.000084434528 -547.738309115665 0.000000144305 -547.738309449228 -0.000000333563 -547.738309499302 -0.000000050074 -547.738309545893 -0.000000046591 -547.738309548619 -0.000000002727 -547.738309548771 -0.000000000151 -547.738309548838 -0.000000000067 -547.738309548841 -0.000000000003 -547.738309549 18 5.461161236590e+02 -2.567409142517e+03 8.285396372186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71770075e+00 1.75158491e+00 -2.99153472e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.025956101 -0.030565634 -0.000037522 -0.013230018 -0.022538961 0.000025251 0.033152870 0.025678091 0.000041193 0.002747922 0.030617084 0.000000657 -0.007460937 0.003783618 0.000074189 -0.010349299 -0.028100148 0.000018034 -0.001749022 0.001385306 -0.014265220 -0.001858994 0.001405407 0.014089237 -0.001704019 0.027994809 -0.000050759 -0.005669794 0.000458255 -0.009551211 -0.005648985 0.000458622 0.009552924 -0.013134748 0.000992880 0.000072332 0.004883154 -0.000895394 -0.003420166 0.004888705 -0.000898952 0.003457053 -0.003022362 -0.000033668 -0.005590953 -0.003024045 -0.000030587 0.005577068 -0.006618132 0.000342811 0.000008134 0.004766774 -0.002697441 0.000000963 -0.002925170 -0.007356098 -0.000001204 0.033152870 0.011750999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.751760400459 -547.751771285939 -0.000010885480 -547.751768125502 0.000003160438 -547.751771767001 -0.000003641500 -547.751771884966 -0.000000117965 -547.751771910190 -0.000000025223 -547.751771912503 -0.000000002313 -547.751771913268 -0.000000000766 -547.751771913327 -0.000000000059 -547.751771913334 -0.000000000007 -547.751771913336 -0.000000000001 -547.751771913 11 5.452036901743e+02 -2.538592203179e+03 8.147584989638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 2818572288 MDV= 2777587422 LenX= 2777587422 LenY= 2777569025 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.857861 -14.067546 -14.049197 -14.037391 -9.996598 -9.964901 -9.945607 -9.929337 -9.929316 -9.927600 -9.927055 -9.926967 -1.053538 -0.879248 -0.828600 -0.795476 -0.772991 -0.702987 -0.695835 -0.603631 -0.578802 -0.566890 -0.547886 -0.504154 -0.482017 -0.474455 -0.438622 -0.433113 -0.406842 -0.404629 -0.393418 -0.351532 -0.347585 -0.326801 -0.324658 -0.324306 -0.296498 -0.267978 -0.259407 -0.247527 -0.245101 -0.210105 -0.082522 -0.064684 -0.057719 -0.004607 0.015007 0.042641 0.061983 0.077765 0.085257 0.104215 0.114926 0.122070 0.126732 0.139772 0.163386 0.189329 0.195883 0.204604 0.205670 0.220735 0.244206 0.267803 0.269852 0.277174 0.298655 0.310545 0.323676 0.337061 0.337109 0.349974 0.353452 0.361012 0.371977 0.385279 0.396316 0.398284 0.412680 0.423835 0.425386 0.437658 0.452206 0.459981 0.474690 0.490672 0.493892 0.509350 0.528192 0.551031 0.560478 0.588128 0.601643 0.604280 0.628900 0.631997 0.645653 0.656465 0.708833 0.728873 0.756950 0.787422 0.851802 0.881164 0.900964 0.901611 0.930433 0.951167 0.979921 1.010722 1.017264 1.043039 1.086912 1.129781 1.140582 1.221891 1.268028 1.287242 1.361720 1.457170 1.494782 1.599570 22.250281 22.462281 22.531235 22.549651 22.613988 22.647553 22.648283 22.752868 31.403637 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13293 0.85859 1.00840 0.92786 1.01177 0.97464 1.26702 0.26973 0.25214 0.45219 1.16040 0.82955 0.94750 0.84440 0.73698 1.10814 0.87032 0.01204 0.24081 0.26651 1.16031 0.82970 0.93821 0.82264 1.06291 0.71691 0.95526 0.22964 0.04200 0.31217 1.15898 0.83147 0.81237 0.72507 0.99490 0.94420 1.23050 0.20370 0.17637 0.54591 1.17433 0.81401 0.75332 0.41357 0.88093 0.80075 0.92674 -0.12843 0.23174 -0.19616 1.17431 0.81387 0.76744 0.40241 0.92542 0.84953 0.83257 -0.07554 0.06738 0.29310 1.17442 0.81403 0.75506 0.55400 0.92112 0.75192 0.93011 0.06372 0.24034 0.16142 1.17442 0.81403 0.75506 0.55400 0.92112 0.75193 0.93011 0.06373 0.24036 0.16139 1.17438 0.81406 0.78141 0.27450 0.87736 0.87205 0.82359 0.06448 0.03198 0.20339 1.17442 0.81417 0.75732 0.51648 0.91606 0.75127 0.93578 0.01288 0.23981 0.09145 1.17442 0.81417 0.75732 0.51648 0.91606 0.75127 0.93578 0.01287 0.23982 0.09146 1.17443 0.81417 0.75739 0.53375 0.94155 0.74701 0.91012 0.14539 0.23893 -0.03115 0.51372 0.23211 0.51372 0.23211 0.51501 0.24984 0.51501 0.24984 0.51510 0.24900 0.48807 0.17887 0.48786 0.17297 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.155273 -0.016648 -0.069744 -0.623485 0.329199 -0.050475 -0.366150 -0.366151 0.082811 -0.209636 -0.209639 -0.231583 0.254172 0.254170 0.235151 0.235148 0.235905 0.333058 0.339171 0.00000 -1.87575713e+00 1.75138933e+00 1.03951701e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7677 4.4516 0.0003 6.5229 -75.3321 -68.0015 -63.5958 6.4840 0.0024 0.0047 -6.3556 0.9749 5.3807 6.4840 0.0024 0.0047 -85.0792 31.5628 0.0088 17.3663 15.2184 0.0063 -11.1656 -6.3856 0.0080 -0.0059 -2135.5997 -340.6060 -288.3562 12.2782 0.0106 59.2337 -0.0630 -0.0090 -0.0509 -420.9008 -372.6620 -136.3888 0.0008 0.0072 -8.3203 0 -547.7517719 2.034E-9 1.737E-4 -4.7252423,0.7248226,4.0004198,4.8206765,0.0017876,0.0035134 C01 [X(C8H7N3O1)] -1.8757571 1.7513893 0.000104 @ -0.000484320 -0.000585994 0.000147174 0.000751869 0.000160359 -0.000140613 0.000009551 0.000278057 -0.000080497 0.000075451 -0.000190272 0.000008237 0.000036762 0.000004446 0.000015821 -0.000470631 -0.000034449 0.000054928 0.000002497 -0.000005085 0.000020627 -0.000008839 0.000002398 -0.000021385 0.000278308 0.000238638 -0.000009217 -0.000013461 -0.000004040 -0.000038064 -0.000014305 -0.000007391 0.000040472 -0.000042801 0.000012837 0.000000500 0.000004879 0.000003453 -0.000027606 0.000004504 0.000004048 0.000027712 -0.000005459 0.000005233 -0.000016760 -0.000006448 0.000005314 0.000016868 -0.000027321 0.000004629 0.000000186 -0.000066682 0.000070780 -0.000005746 -0.000023553 0.000037039 0.000007362 154.1051 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000139132 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30253.inp" -scrdir="/scratch/" chk=000139132-Freq.chk nprocshared=8 mem=21GB #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 000139132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 (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| 0.000751 0.000174 0.003066 0.000987 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.884905e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.8782402972 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 1.444778 0.000000 1.466710 2.393410 0.000000 3.563205 3.612857 2.412344 0.000000 3.664140 2.499756 3.743290 3.133746 0.000000 2.217300 1.344441 2.315124 2.519110 1.486395 0.000000 4.540752 3.390725 4.608327 3.808728 1.419314 2.520328 0.000000 4.541301 3.390808 4.608035 3.807911 1.419309 2.520298 2.450932 0.000000 2.220447 2.295812 1.355598 1.375943 2.626789 1.459297 3.499282 3.498831 0.000000 5.903470 4.678128 5.961224 4.879190 2.455461 3.816595 1.412845 2.827394 4.778918 0.000000 5.903894 4.678193 5.960998 4.878546 2.455458 3.816577 2.827390 1.412848 4.778585 2.447236 0.000000 6.481132 5.206616 6.535807 5.336020 2.837754 4.323995 2.450212 2.450215 5.306403 1.414133 1.414133 0.000000 4.399426 3.423617 4.470535 3.904381 2.178916 2.729463 1.095495 3.442358 3.527938 2.180587 3.922833 3.443915 0.000000 4.400436 3.423769 4.470012 3.902980 2.178917 2.729423 3.442362 1.095496 3.527157 3.922837 2.180587 3.443917 4.345176 0.000000 6.680196 5.492844 6.734974 5.632681 3.445855 4.693687 2.175253 3.922705 5.589062 1.095330 3.440865 2.180043 2.508007 5.018123 0.000000 6.680860 5.492940 6.734617 5.631691 3.445850 4.693658 3.922701 2.175253 5.588557 3.440865 1.095330 2.180043 5.018118 2.508003 4.347681 0.000000 7.572371 6.281726 7.623313 6.325071 3.933231 5.419479 3.442710 3.442714 6.378450 2.180138 2.180140 1.095485 4.349143 4.349145 2.512408 2.512412 0.000000 4.029484 4.374483 2.656944 1.015773 4.147881 3.425749 4.778247 4.777350 2.080972 5.830238 5.829496 6.291946 4.781691 4.780115 6.530031 6.528857 7.250494 0.000000 4.286339 4.024023 3.316068 1.015850 2.837965 2.745653 3.362927 3.362015 2.079140 4.217538 4.216802 4.586727 3.626401 3.624914 4.962138 4.961030 5.512251 1.757821 0.000000 C8H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,7,8,5,6,9,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,11.2/rA:19ON2N2NC3C3C3C3C3C3C3C3HHHHHHH/rB:s1;s1;;;s2s5;s5;s5;s3s4s6;s7;s8;s10s11;s7;s8;s10;s11;s12;s4;s4;/rC:;;;;;;;;;;;;;;;;;;; 2.1888967 0.5673103 0.5378171 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= 3741 NPrTT= 19579 LenC2= 3527 LenP2D= 12712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.15D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.616976427893 -547.620461851218 -0.003485423326 -547.687549567039 -0.067087715821 -547.492044699653 0.195504867386 -547.737043357937 -0.244998658284 -547.749279340511 -0.012235982574 -547.751271188833 -0.001991848322 -547.751791073978 -0.000519885145 -547.751824049081 -0.000032975103 -547.751825311841 -0.000001262760 -547.751772310803 0.000053001038 -547.751772051594 0.000000259209 -547.751772546916 -0.000000495322 -547.751772556563 -0.000000009647 -547.751772596648 -0.000000040085 -547.751772601307 -0.000000004660 -547.751772601516 -0.000000000209 -547.751772601526 -0.000000000009 -547.751772601529 -0.000000000004 -547.751772602 19 5.452036871493e+02 -2.538592175028e+03 8.147584749798e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 2818572288 MDV= 2777587202 LenX= 2777587202 LenY= 2777568805 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 3.16D+02 9.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 2.20D+02 4.84D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 1.69D+00 2.25D-01. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 1.25D-03 6.73D-03. 49 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 5.22D-07 9.98D-05. 11 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 6.96D-11 1.07D-06. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 5.72D-15 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.543 -5.708 78.925 0.009 0.032 87.457 288.698 -28.532 163.638 0.035 0.069 175.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.400S 2017-07-12T07:50:24.000+02:00 -18.85786 -14.06755 -14.04920 -14.03739 -9.99660 -9.96490 -9.94561 -9.92934 -9.92932 -9.92760 -9.92706 -9.92697 -1.05354 -0.87925 -0.82860 -0.79548 -0.77299 -0.70299 -0.69584 -0.60363 -0.57880 -0.56689 -0.54789 -0.50415 -0.48202 -0.47446 -0.43862 -0.43311 -0.40684 -0.40463 -0.39342 -0.35153 -0.34759 -0.32680 -0.32466 -0.32431 -0.29650 -0.26798 -0.25941 -0.24753 -0.24510 -0.21011 -0.08252 -0.06468 -0.05772 -0.00461 0.01501 0.04264 0.06198 0.07776 0.08526 0.10421 0.11493 0.12207 0.12673 0.13977 0.16339 0.18933 0.19588 0.20460 0.20567 0.22074 0.24421 0.26780 0.26985 0.27717 0.29865 0.31054 0.32368 0.33706 0.33711 0.34997 0.35345 0.36101 0.37198 0.38528 0.39632 0.39828 0.41268 0.42383 0.42539 0.43766 0.45220 0.45998 0.47469 0.49067 0.49389 0.50935 0.52819 0.55103 0.56048 0.58813 0.60164 0.60428 0.62890 0.63200 0.64565 0.65647 0.70883 0.72887 0.75695 0.78742 0.85180 0.88117 0.90096 0.90161 0.93043 0.95117 0.97992 1.01072 1.01726 1.04304 1.08691 1.12978 1.14058 1.22189 1.26803 1.28724 1.36172 1.45717 1.49478 1.59957 22.25028 22.46228 22.53124 22.54965 22.61399 22.64755 22.64828 22.75287 31.40364 31.44716 31.51920 41.41796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.155272 -0.016644 -0.069743 -0.623485 0.329203 -0.050483 -0.366149 -0.366153 0.082812 -0.209637 -0.209640 -0.231581 0.254171 0.254169 0.235151 0.235148 0.235904 0.333058 0.339172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.155272 -0.016644 -0.069743 0.048745 0.329203 -0.050483 -0.111978 -0.111984 0.082812 0.025514 0.025508 0.004323 0.00000 -1.86808225e+00 1.75955339e+00 -2.53105423e-03 1.43542780e+02 -5.70848149e+00 7.89247397e+01 8.90727916e-03 3.23483935e-02 8.74573829e+01 -55.6151 -10.1933 -0.0010 -0.0008 -0.0006 4.2947 4.7328 82.7816 99.5911 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 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 -55.5642 82.7807 99.5646 230.4939 256.8701 318.9133 343.7323 397.2291 399.9496 408.7097 467.0916 531.7806 545.9208 613.3264 657.5003 698.6235 710.3598 723.5131 742.2119 772.7205 831.1922 856.7412 915.0489 929.1434 979.9755 988.0260 1001.0523 1010.5099 1045.4904 1056.8593 1078.5654 1175.1485 1188.7868 1273.3811 1313.1242 1344.2670 1371.4783 1429.7464 1457.2462 1522.2979 1560.4748 1584.7395 1615.3347 1623.4531 3130.8542 3137.6665 3148.0877 3157.7391 3170.8562 3568.0779 3711.6596 4.4544 5.0406 5.9783 3.9351 7.2711 7.4373 1.1568 2.6649 3.6910 1.5766 2.4145 3.7711 12.5331 6.5472 6.7898 3.3157 2.4127 6.7741 11.0406 2.0338 12.6193 1.2428 5.1051 1.5190 1.3860 6.1214 1.3575 4.1809 1.9597 2.2304 1.6061 1.0538 1.1144 4.9777 1.3587 5.5211 7.1886 2.1883 2.6169 5.5501 3.6245 5.9917 6.2962 1.4014 1.0850 1.0882 1.0929 1.0971 1.1019 1.0448 1.1053 0.0081 0.0204 0.0349 0.1232 0.2827 0.4457 0.0805 0.2478 0.3479 0.1552 0.3104 0.6283 2.2007 1.4511 1.7294 0.9535 0.7173 2.0893 3.5834 0.7155 5.1367 0.5375 2.5185 0.7726 0.7842 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