Gaussian 09 GINC-KIMIK2073 CBGUSER 000231736 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.1319999999999 0 1 AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21820.inp" -scrdir="/scratch/" chk=000231736.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 000231736 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 25 15 16 5 8 14 16 23 24 17 9 10 11 15 12 18 13 19 13 20 21 16 17 22 1.3758 0.9984 1.2145 1.2121 1.2414 1.4433 1.5003 1.3849 1.0175 1.0122 1.1536 1.4118 1.4055 1.4083 1.4738 1.3948 1.0916 1.393 1.0959 1.4013 1.0927 1.0904 1.5589 1.4615 1.1352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 4 16 16 23 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 5 5 5 16 16 17 1 1 2 3 3 6 1 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 25 8 14 23 24 24 9 10 10 11 15 15 12 18 18 13 19 19 13 20 20 12 21 21 16 17 22 17 22 22 2 9 9 6 14 14 112.1868 119.8656 114.8937 123.1238 118.5322 115.326 119.9584 118.9186 120.6434 118.7655 121.5099 119.7236 119.4819 120.0967 120.4214 120.5843 118.9905 120.4252 120.4525 119.6561 119.8912 120.0638 120.001 119.935 107.8977 107.3457 114.1701 110.9929 107.8571 108.6064 118.4001 111.2386 130.3572 122.5188 122.4865 114.7416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 7 7 17 17 14 14 18 18 -1 -2 179.6049 estimate D2E/DX2|estimate D2E/DX2 178.7913 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 25 25 8 5 5 4 4 4 23 23 24 24 4 4 10 10 4 4 9 9 8 8 15 15 8 8 11 11 8 8 18 18 9 9 19 19 10 10 20 20 5 5 17 17 22 22 1 1 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 5 8 8 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 2 9 14 9 10 16 17 22 3 14 3 14 11 15 11 15 12 18 12 18 13 19 13 19 1 2 1 2 13 20 13 20 12 21 12 21 11 21 11 21 3 6 3 6 3 6 -0.4647 -179.7978 -179.9493 -104.5109 83.3811 -128.5928 111.7193 -8.7158 169.2313 -16.4189 9.8205 -175.8297 -170.8414 9.5095 1.1285 -178.5206 171.2075 -8.8138 -0.8448 179.1338 -0.7011 179.3291 178.9544 -1.0153 -165.0515 15.7182 15.3026 -163.9276 0.1204 179.9398 -179.8582 -0.0388 -0.0056 -179.8938 179.9638 0.0755 0.3034 -179.8083 -179.5156 0.3728 -124.6158 61.0324 -7.2613 178.3868 111.5984 -62.7534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6252 LenP2D= 20946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.48D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00420 0.00908 0.01360 0.01643 0.01758 0.01852 0.01916 0.01969 0.02012 0.02052 0.02085 0.02097 0.02117 0.02138 0.02284 0.05026 0.06039 0.06550 0.07330 0.07753 0.08288 0.12078 0.13342 0.15234 0.15944 0.15968 0.16000 0.16001 0.16087 0.16262 0.19162 0.20905 0.22035 0.22578 0.23655 0.24491 0.24750 0.25012 0.25168 0.25990 0.26542 0.28810 0.30148 0.32912 0.33892 0.34182 0.34509 0.34634 0.34771 0.36802 0.37490 0.39243 0.41315 0.42583 0.44880 0.45118 0.45483 0.45569 0.45884 0.46737 0.47113 0.48249 0.49880 0.73536 0.88132 0.97792 1.22474 1.58089 RFO step: Lambda=-2.59497581D-06. 1 2 3 0.00202526 0.00000313 0.00000000 0.00000191 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.64094 1.88024 2.37927 2.37788 2.45395 2.70643 2.84099 2.58449 1.94824 1.92807 2.25006 2.70238 2.67978 2.67961 2.80380 2.66186 2.06852 2.66435 2.06554 2.67607 2.06945 2.06823 3.00684 2.77626 2.09925 1.90403 2.01327 1.92281 2.17814 2.04099 2.06351 2.06871 2.11511 2.09312 2.08104 2.10203 2.09870 2.09538 2.06764 2.12002 2.10392 2.07131 2.10785 2.09954 2.08898 2.09464 2.09315 2.09302 2.09701 1.93946 1.90058 1.92571 1.93649 1.83919 1.92212 2.10348 1.96278 2.21683 2.18935 2.11044 1.98229 3.11988 3.11055 0.01452 -3.11285 -3.10491 -2.59058 0.67102 -1.53177 2.61324 0.50171 3.12255 -0.06934 0.01732 3.10861 -3.00158 0.19715 0.02156 -3.06289 3.01035 -0.11272 -0.00957 -3.13264 -0.01585 3.14103 3.06871 -0.05759 -2.87497 0.28196 0.32434 -2.80192 -0.00838 3.14001 3.11413 -0.02067 -0.00190 -3.13879 3.12407 -0.01281 0.01419 -3.13212 -3.13422 0.00265 -2.28682 0.90254 -0.16955 3.01981 1.91046 -1.18336 0.00009 -0.00002 0.00009 -0.00006 0.00043 0.00015 0.00034 0.00000 0.00002 0.00005 0.00020 0.00023 0.00008 0.00004 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00025 -0.00005 -0.00007 0.00005 0.00014 0.00089 0.00013 -0.00007 -0.00006 0.00033 -0.00023 -0.00010 0.00000 0.00018 -0.00018 0.00005 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00040 -0.00009 -0.00012 -0.00025 0.00006 0.00002 0.00004 -0.00008 0.00003 -0.00015 -0.00010 0.00024 0.00009 -0.00010 -0.00008 0.00008 0.00006 -0.00019 -0.00015 -0.00023 -0.00011 0.00000 0.00007 -0.00005 0.00006 -0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00010 0.00007 -0.00011 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00011 -0.00002 0.00010 -0.00010 0.00002 -0.00006 -0.00006 -0.00002 0.00008 0.00001 0.00006 -0.00020 -0.00011 0.00008 0.00012 0.00016 0.00021 -0.00006 -0.00013 0.00021 0.00000 0.00001 0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00019 0.00018 0.00000 0.00022 0.00028 0.00097 0.00031 -0.00026 -0.00007 -0.00053 0.00064 -0.00008 0.00008 0.00013 -0.00023 0.00004 -0.00032 0.00029 -0.00008 0.00016 -0.00008 -0.00002 0.00012 -0.00010 0.00006 -0.00004 -0.00002 0.00114 -0.00008 0.00001 -0.00036 -0.00044 -0.00028 0.00025 -0.00032 0.00002 -0.00011 -0.00028 0.00032 -0.00081 -0.00147 -0.00090 0.00170 -0.00196 -0.00318 -0.00341 0.00222 0.00198 0.00237 0.00053 -0.00105 0.00131 -0.00027 -0.00021 0.00032 0.00006 0.00059 0.00032 0.00012 0.00011 -0.00008 -0.00007 -0.00016 -0.00059 -0.00068 0.00014 0.00294 0.00066 0.00346 -0.00028 -0.00021 -0.00008 -0.00001 -0.00009 -0.00060 0.00000 -0.00051 0.00027 0.00078 0.00020 0.00071 -0.00052 0.00097 -0.00008 0.00141 -0.00087 0.00062 0.00022 0.00002 0.00022 -0.00010 0.00024 -0.00001 0.00074 0.00028 -0.00003 -0.00005 -0.00006 -0.00006 0.00023 0.00022 -0.00015 0.00013 -0.00002 0.00005 -0.00003 0.00013 0.00003 0.00001 0.00017 -0.00033 -0.00015 0.00004 -0.00010 0.00021 0.00024 0.00000 -0.00024 0.00055 -0.00073 0.00008 -0.00010 -0.00025 0.00032 -0.00006 0.00031 -0.00026 0.00010 -0.00021 0.00011 0.00002 -0.00009 0.00008 -0.00005 0.00007 -0.00002 -0.00103 0.00021 -0.00029 0.00015 0.00076 0.00020 -0.00013 0.00029 -0.00019 -0.00017 0.00018 -0.00015 0.00292 0.00040 -0.00159 0.00014 0.00090 0.00090 0.00182 -0.00195 -0.00161 -0.00181 0.00149 -0.00175 0.00113 -0.00211 0.00117 0.00163 0.00020 0.00066 -0.00143 -0.00110 -0.00053 -0.00020 0.00030 0.00037 -0.00017 -0.00011 -0.00405 -0.00218 -0.00357 -0.00170 0.00035 0.00056 0.00002 0.00022 -0.00048 0.00000 -0.00055 -0.00007 0.00015 -0.00033 -0.00005 -0.00054 -0.00429 -0.00120 -0.00463 -0.00154 -0.00386 -0.00077 0.00017 -0.00004 0.00020 -0.00002 0.00025 0.00005 0.00054 0.00017 0.00005 0.00006 0.00010 0.00015 0.00017 0.00010 0.00006 0.00013 -0.00001 0.00010 -0.00001 0.00011 0.00002 0.00002 0.00035 -0.00014 -0.00014 0.00026 0.00018 0.00118 0.00055 -0.00026 -0.00031 0.00002 -0.00009 0.00000 -0.00002 -0.00012 0.00009 -0.00002 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00011 0.00013 -0.00028 -0.00021 0.00032 -0.00008 0.00013 -0.00003 -0.00017 -0.00028 -0.00011 0.00017 0.00211 -0.00106 -0.00249 0.00184 -0.00106 -0.00228 -0.00159 0.00026 0.00037 0.00055 0.00202 -0.00280 0.00243 -0.00238 0.00095 0.00194 0.00027 0.00125 -0.00111 -0.00098 -0.00041 -0.00028 0.00023 0.00021 -0.00077 -0.00078 -0.00391 0.00076 -0.00291 0.00176 0.00007 0.00034 -0.00007 0.00021 -0.00057 -0.00060 -0.00056 -0.00058 0.00043 0.00045 0.00015 0.00017 -0.00481 -0.00023 -0.00472 -0.00014 -0.00473 -0.00015 2.64111 1.88020 2.37947 2.37786 2.45420 2.70648 2.84154 2.58466 1.94829 1.92813 2.25015 2.70254 2.67995 2.67971 2.80387 2.66199 2.06851 2.66445 2.06554 2.67618 2.06948 2.06825 3.00719 2.77612 2.09911 1.90429 2.01344 1.92399 2.17869 2.04073 2.06320 2.06873 2.11502 2.09312 2.08102 2.10191 2.09879 2.09536 2.06763 2.12004 2.10394 2.07127 2.10788 2.09954 2.08901 2.09461 2.09316 2.09305 2.09697 1.93957 1.90071 1.92543 1.93628 1.83951 1.92204 2.10361 1.96275 2.21666 2.18907 2.11033 1.98246 3.12199 3.10948 0.01203 -3.11102 -3.10597 -2.59287 0.66942 -1.53150 2.61361 0.50227 3.12457 -0.07214 0.01975 3.10622 -3.00063 0.19909 0.02183 -3.06164 3.00924 -0.11370 -0.00999 -3.13293 -0.01563 3.14124 3.06795 -0.05837 -2.87888 0.28272 0.32143 -2.80015 -0.00831 3.14036 3.11406 -0.02046 -0.00248 -3.13938 3.12352 -0.01339 0.01461 -3.13168 -3.13407 0.00282 -2.29163 0.90231 -0.17427 3.01967 1.90574 -1.18351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000888 0.000142 0.006755 0.002025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.481472e-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 R21 R22 R23 R24 R25 1 1 2 3 4 4 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 25 15 16 5 8 14 16 23 24 17 9 10 11 15 12 18 13 19 13 20 21 16 17 22 1.3975 0.995 1.2591 1.2583 1.2986 1.4322 1.5034 1.3677 1.031 1.0203 1.1907 1.43 1.4181 1.418 1.4837 1.4086 1.0946 1.4099 1.093 1.4161 1.0951 1.0945 1.5912 1.4691 1.1109 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 15 5 4 16 16 23 4 4 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 5 5 5 16 16 17 1 1 2 3 3 6 1 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 25 8 14 23 24 24 9 10 10 11 15 15 12 18 18 13 19 19 13 20 20 12 21 21 16 17 22 17 22 22 2 9 9 6 14 14 109.093 115.3516 110.169 124.7983 116.94 118.2303 118.5284 121.1866 119.927 119.2346 120.4375 120.2465 120.0562 118.4668 121.4682 120.5457 118.6775 120.7709 120.2949 119.6898 120.0141 119.9285 119.9213 120.1496 111.1229 108.8952 110.3349 110.9526 105.3778 110.1291 120.5205 112.4587 127.0149 125.4406 120.9193 113.5769 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0009|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 A37 7 17 14 18 -1 178.7559 -DE/DX|=|0.0001 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 25 25 8 5 5 4 4 4 23 23 24 24 4 4 10 10 4 4 9 9 8 8 15 15 8 8 11 11 8 8 18 18 9 9 19 19 10 10 20 20 5 5 17 17 22 1 1 4 4 4 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 15 15 5 8 8 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 2 9 14 9 10 16 17 22 3 14 3 14 11 15 11 15 12 18 12 18 13 19 13 19 1 2 1 2 13 20 13 20 12 21 12 21 11 21 11 21 3 6 3 6 3 0.8321 -178.3534 -177.8982 -148.4294 38.4464 -87.7639 149.7278 28.7461 178.9091 -3.973 0.9921 178.11 -171.9779 11.2959 1.2354 -175.4909 172.4806 -6.4582 -0.5485 -179.4873 -0.9084 179.9679 175.8242 -3.2995 -164.7236 16.1551 18.5834 -160.5379 -0.4799 179.9095 178.4263 -1.1843 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118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13229 0.85945 0.94870 0.88187 1.20386 1.00665 1.25801 0.41424 0.22623 0.50572 1.13237 0.85930 0.96302 0.84486 1.10196 1.27795 1.05250 0.19828 0.42896 0.38487 1.13245 0.85922 0.97570 0.82568 1.06298 1.29919 1.04686 0.21914 0.42766 0.33273 1.15983 0.83016 0.89817 0.83026 0.92738 0.80412 1.15155 -0.04140 0.25526 0.26852 1.16007 0.82992 0.91488 0.88136 0.89257 0.77685 1.14457 -0.04523 0.23993 0.23098 1.15913 0.83123 0.82656 0.74681 1.04001 0.96742 1.13654 0.27793 0.18890 0.46176 1.16039 0.82960 0.95299 0.73070 0.86136 1.04584 0.82635 0.18926 0.16058 0.19927 1.17436 0.81380 0.77072 0.35838 0.84625 0.95152 0.78789 -0.00536 -0.09603 0.18004 1.17425 0.81392 0.75113 0.44531 0.92289 0.88091 0.84460 -0.12009 -0.02690 0.22433 1.17434 0.81408 0.75398 0.53560 0.92557 0.92587 0.78517 0.10744 0.12336 0.21486 1.17439 0.81398 0.75776 0.55502 0.90845 0.96172 0.74366 0.07924 0.09714 0.20133 1.17442 0.81412 0.76206 0.51178 0.91406 0.94898 0.74529 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AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307700 0.000000 7.477247 5.195647 0.000000 4.213256 2.744224 4.359024 0.000000 5.405229 3.715378 3.583983 1.298574 0.000000 5.215557 2.910178 2.334450 3.000393 2.922614 0.000000 8.732393 6.845198 3.524375 4.574308 3.446013 4.857337 0.000000 3.712050 2.991273 5.611051 1.432183 2.308694 4.122829 5.630333 0.000000 2.395563 2.456797 6.449269 2.460175 3.550108 4.564832 6.953545 1.430040 0.000000 4.854018 4.392212 6.367400 2.483032 2.833898 5.249516 5.682521 1.418077 2.465640 0.000000 2.762692 3.683900 7.790941 3.751625 4.738047 5.938862 8.079050 2.456906 1.417989 2.830176 0.000000 5.033067 5.165366 7.713591 3.762808 4.225435 6.467125 7.017036 2.448666 2.837107 1.408594 2.446535 0.000000 4.169074 4.884415 8.346096 4.258801 5.010042 6.763477 8.110068 2.833221 2.455744 2.449902 1.409914 1.416118 0.000000 6.200430 4.216736 2.484490 2.300590 1.503389 2.478521 2.659390 3.636300 4.724203 4.277902 6.027574 5.680546 6.428464 0.000000 1.397528 1.259054 6.193521 2.876622 4.026167 4.008188 7.369862 2.529064 1.483709 3.824743 2.516272 4.318833 3.811442 4.851398 0.000000 6.286757 4.037271 1.258320 3.149738 2.552653 1.367654 3.571418 4.428474 5.228727 5.296119 6.591533 6.635580 7.196879 1.591151 4.984226 0.000000 7.593131 5.665759 2.786142 3.497732 2.418480 3.736591 1.190679 4.665331 5.919303 4.939112 7.119848 6.327979 7.296251 1.469134 6.232311 2.522293 0.000000 5.821443 5.063301 6.068978 2.697083 2.577223 5.354568 4.864634 2.165380 3.447736 1.094613 3.924469 2.189086 3.450894 3.929142 4.691666 5.117620 4.283138 0.000000 2.389156 3.942113 8.519163 4.620772 5.676728 6.509182 9.066022 3.441611 2.166325 3.923118 1.093037 3.442699 2.181616 6.889992 2.709937 7.315812 8.064038 5.017345 0.000000 6.099323 6.241148 8.408618 4.647541 4.918069 7.363413 7.341390 3.439350 3.932202 2.170593 3.438635 1.095108 2.180852 6.357753 5.413611 7.400858 6.803560 2.522558 4.349537 0.000000 4.803777 5.824585 9.419088 5.352421 6.085946 7.820737 9.122967 3.927671 3.445520 3.440919 2.173734 2.181769 1.094458 7.515269 4.687524 8.278775 8.347915 4.357948 2.515093 2.513610 0.000000 6.010370 4.132242 3.081495 2.409713 2.157534 2.760860 3.207296 3.814823 4.766987 4.586468 6.098480 5.955338 6.600699 1.110878 4.761518 2.168703 2.125014 4.340732 6.900483 6.686392 7.685536 0.000000 4.217278 1.926634 3.273526 2.344365 2.694891 1.030963 5.267769 3.342789 3.617984 4.601271 5.004036 5.742457 5.912846 2.664753 2.995681 2.131362 4.089394 4.876909 5.539109 6.704604 6.961407 2.769345 0.000000 5.577882 3.313868 2.562215 3.959623 3.892520 1.020289 5.609537 4.974662 5.248471 6.128201 6.576736 7.283070 7.481402 3.418813 4.505555 2.043492 4.555282 6.279883 7.038661 8.195890 8.506193 3.695847 1.760394 0.000000 0.994979 2.366847 7.510424 4.731993 5.884727 5.188809 9.107430 4.465749 3.253421 5.703292 3.743141 5.982095 5.152387 6.494045 1.962841 6.377048 7.936854 6.619407 3.325828 7.058237 5.779682 6.252863 4.251052 5.396630 0.000000 0.7786468 0.2885805 0.2175516 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6246 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.83D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -829.108438326414 -828.361701125276 0.746737201138 -829.020146925926 -0.658445800650 -827.943108388043 1.077038537883 -829.419879440526 -1.476771052483 -829.426967849693 -0.007088409167 -829.440862481396 -0.013894631702 -829.441695179971 -0.000832698576 -829.441907431839 -0.000212251868 -829.441941922494 -0.000034490655 -829.441967244255 -0.000025321761 -829.441972683197 -0.000005438942 -829.441974809894 -0.000002126697 -829.441895780081 0.000079029813 -829.441895708598 0.000000071483 -829.441895984696 -0.000000276099 -829.441896063864 -0.000000079167 -829.441896078514 -0.000000014650 -829.441896079362 -0.000000000849 -829.441896079439 -0.000000000077 -829.441896079460 -0.000000000022 -829.441896079466 -0.000000000006 -829.441896079 22 8.265040421387e+02 -4.156612777762e+03 1.391477267231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98618323e+00 1.57077419e+00 -3.39503729e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.024471283 0.016634872 -0.003737751 -0.070757021 0.006203875 -0.001816973 -0.061611307 -0.017519774 0.027800994 0.036900940 0.008880342 -0.037110586 -0.028517830 -0.007160617 0.038792891 0.011561221 -0.008293999 -0.000938736 -0.035759024 -0.077950228 0.005946042 -0.016099539 -0.001704983 -0.000314782 -0.001150121 0.003019519 -0.001910347 -0.007942454 -0.005452265 -0.001026086 0.007863387 0.010006139 0.000701343 0.004978738 -0.010050808 0.002659078 0.011952283 -0.001057398 0.002570512 0.000186304 0.003817548 -0.017393530 0.045740348 -0.007368657 0.001361150 0.043322173 0.027324821 -0.022628931 0.031877969 0.073475752 -0.005547553 -0.002046030 -0.000761424 -0.001214359 -0.002235442 -0.001463968 -0.000070752 0.000274546 -0.001651932 0.000540465 0.002674133 -0.000011926 0.000610603 0.004994993 -0.003219216 0.012633138 0.009828933 -0.001633644 -0.004677414 -0.008838149 0.002423259 0.003061589 -0.001670334 -0.006485288 0.001709995 0.077950228 0.022192610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.464871141235 -829.464956432444 -0.000085291209 -829.464954388787 0.000002043656 -829.464957411487 -0.000003022699 -829.464957993576 -0.000000582089 -829.464958032246 -0.000000038671 -829.464958039939 -0.000000007693 -829.464958040668 -0.000000000729 -829.464958040710 -0.000000000042 -829.464958040715 -0.000000000005 -829.464958041 10 8.256767201100e+02 -4.139467520681e+03 1.383476029615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V V -18.840932 -18.800300 -18.754508 -14.085142 -14.081514 -14.027803 -14.020915 -10.073659 -10.028721 -9.991768 -9.983582 -9.966700 -9.953607 -9.950022 -9.949866 -9.946513 -9.946414 -1.049523 -0.989815 -0.966734 -0.966063 -0.844315 -0.840471 -0.828129 -0.773000 -0.738853 -0.712884 -0.651599 -0.622959 -0.586420 -0.572362 -0.548832 -0.515678 -0.508235 -0.488562 -0.473971 -0.461958 -0.447524 -0.439766 -0.436479 -0.430536 -0.420059 -0.393310 -0.384307 -0.375094 -0.365629 -0.361634 -0.350013 -0.347181 -0.343927 -0.307664 -0.305405 -0.302830 -0.295981 -0.274242 -0.269705 -0.264470 -0.241553 -0.225731 -0.214417 -0.145817 -0.112775 -0.063693 -0.044589 -0.032944 -0.017588 -0.016300 0.014002 0.064570 0.071876 0.078985 0.096946 0.107345 0.109537 0.110813 0.122178 0.140468 0.146858 0.158733 0.163555 0.170605 0.180241 0.183756 0.208382 0.223413 0.225322 0.229287 0.240967 0.247002 0.252145 0.255660 0.266871 0.281288 0.297756 0.301646 0.308918 0.322107 0.324066 0.335232 0.340304 0.345050 0.350607 0.362551 0.366189 0.373792 0.381669 0.386970 0.392407 0.406924 0.408891 0.418425 0.420584 0.435256 0.457878 0.462677 0.471623 0.481729 0.484648 0.496293 0.503922 0.516835 0.553692 0.565403 0.567970 0.583506 0.594266 0.604774 0.610692 0.620462 0.637949 0.647570 0.654212 0.674915 0.697392 0.708123 0.723124 0.776691 0.787409 0.798859 0.801175 0.821690 0.836821 0.868807 0.878360 0.895107 0.905800 0.938078 0.944926 0.963093 0.965775 0.987416 1.014562 1.020068 1.063738 1.078441 1.122643 1.137196 1.196583 1.252352 1.269386 1.276543 1.311580 1.382697 1.394302 1.437413 1.447523 1.577712 1.656389 1.694868 22.221604 22.370670 22.451209 22.504171 22.538488 22.540637 22.617869 22.633566 22.645506 22.735873 31.375532 31.462282 31.484095 31.514484 41.426967 41.515037 41.529587 29.116050 29.116682 29.117317 22.047049 22.044918 22.044964 22.047905 15.956970 15.958954 15.955412 15.953579 15.953308 15.948756 15.955758 15.954403 15.954280 15.955696 2.504099 2.101858 2.662017 2.711102 2.088587 2.167454 1.684589 1.741588 1.656004 1.723030 1.813894 1.750445 1.613317 1.674198 1.700387 1.457649 1.391582 1.547926 1.453881 1.663760 1.594381 2.021811 1.554859 1.472146 1.425662 1.530672 1.743433 2.083374 1.915871 1.840581 1.373089 1.735711 1.470948 2.346959 1.865595 1.677584 1.538038 1.859514 1.873004 1.373761 2.016206 2.305430 2.030364 2.012823 1.873187 1.648847 2.104844 1.910542 2.041934 1.835158 1.604956 1.638434 1.728724 1.661492 1.591865 1.223399 2.085472 1.483546 1.874888 1.494882 1.857396 2.382968 2.020658 1.757282 1.548935 1.645279 1.618181 1.427065 1.612594 1.421485 1.629147 1.485421 1.760670 1.844536 1.345244 1.767664 1.848112 1.632793 1.660630 1.796282 1.768314 1.787486 1.792858 1.551165 1.522395 1.709939 1.790684 1.937064 1.983732 1.850610 1.982238 2.132163 2.079213 1.861747 1.797069 2.188484 1.705834 1.978776 2.262050 2.026276 2.319381 2.187450 2.721981 2.910835 2.287065 2.139577 2.042322 3.306784 2.013623 2.172558 2.402906 2.233673 2.347626 2.208044 2.034351 2.561856 2.292722 2.329651 2.400175 2.722075 2.658683 2.879525 3.154927 2.764019 3.146340 2.903055 2.894545 2.967502 2.858152 2.888231 3.124130 3.016708 3.131595 2.863005 2.944550 2.971329 2.690424 2.832795 2.673686 2.995028 2.660625 3.236891 2.984707 3.100996 3.567210 3.510514 3.651897 3.910249 3.287341 4.727454 5.091108 5.219921 57.412460 57.412019 57.403463 57.404566 57.403416 57.404850 57.390936 57.395991 57.398263 57.382282 80.093673 80.070460 80.060833 80.046461 105.854020 105.841888 105.845695 8.256767201100D+02 PT3206.400S 2017-12-21T03:12:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N N C C C C C C C C C C H H H H H H H H -0.437010 -0.244075 -0.181610 -0.083843 -0.025925 -0.636310 0.043646 0.218436 0.089663 -0.360273 -0.292695 -0.195806 -0.231602 -0.257743 0.134518 0.193506 -0.149608 0.261284 0.283219 0.245178 0.245053 0.281651 0.378512 0.331271 0.390562 0.00000 -14.02780 -14.02091 -10.07366 -10.02872 -9.99177 -9.98358 -9.96670 -9.95361 -9.95002 -9.94987 -9.94651 -9.94641 -1.04952 -0.98982 -0.96673 -0.96606 -0.84431 -0.84047 -0.82813 -0.77300 -0.73885 -0.71288 -0.65160 -0.62296 -0.58642 -0.57236 -0.54883 -0.51568 -0.50824 -0.48856 -0.47397 -0.46196 -0.44752 -0.43977 -0.43648 -0.43054 -0.42006 -0.39331 -0.38431 -0.37509 -0.36563 -0.36163 -0.35001 -0.34718 -0.34393 -0.30766 -0.30541 -0.30283 -0.29598 -0.27424 -0.26970 -0.26447 -0.24155 -0.22573 -0.21442 -0.14582 -0.11278 -0.06369 -0.04459 -0.03294 -0.01759 -0.01630 0.01400 0.06457 0.07188 0.07899 0.09695 0.10734 0.10954 0.11081 0.12218 0.14047 0.14686 0.15873 0.16356 0.17060 0.18024 0.18376 0.20838 0.22341 0.22532 0.22929 0.24097 0.24700 0.25214 0.25566 0.26687 0.28129 0.29776 0.30165 0.30892 0.32211 0.32407 0.33523 0.34030 0.34505 0.35061 0.36255 0.36619 0.37379 0.38167 0.38697 0.39241 0.40692 0.40889 0.41843 0.42058 0.43526 0.45788 0.46268 0.47162 0.48173 0.48465 0.49629 0.50392 0.51684 0.55369 0.56540 0.56797 0.58351 0.59427 0.60477 0.61069 0.62046 0.63795 0.64757 0.65421 0.67491 0.69739 0.70812 0.72312 0.77669 0.78741 0.79886 0.80118 0.82169 0.83682 0.86881 0.87836 0.89511 0.90580 0.93808 0.94493 0.96309 0.96578 0.98742 1.01456 1.02007 1.06374 1.07844 1.12264 1.13720 1.19658 1.25235 1.26939 1.27654 1.31158 1.38270 1.39430 1.43741 1.44752 1.57771 1.65639 1.69487 22.22160 22.37067 22.45121 22.50417 22.53849 22.54064 22.61787 22.63357 22.64551 22.73587 31.37553 31.46228 31.48409 31.51448 41.42697 41.51504 41.52959 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13235 0.85939 0.95348 0.89204 1.18033 1.01202 1.25531 0.40833 0.23226 0.50004 1.13248 0.85922 0.96843 0.86720 1.06363 1.27104 1.05359 0.22033 0.43901 0.39603 1.13255 0.85914 0.97981 0.84738 1.03655 1.27313 1.05916 0.22751 0.43614 0.36406 1.15995 0.83001 0.90372 0.84580 0.91943 0.95261 0.97629 0.02442 0.21264 0.27654 1.16017 0.82986 0.91732 0.90949 0.87944 0.91707 0.97747 0.01539 0.21485 0.23762 1.15911 0.83125 0.82430 0.75036 1.03780 0.98044 1.12720 0.26760 0.20685 0.45516 1.16048 0.82958 0.95813 0.75653 0.87731 0.99881 0.82016 0.19821 0.17700 0.21712 1.17439 0.81385 0.76892 0.38545 0.84906 0.93793 0.78976 0.01774 -0.03812 0.18770 1.17431 0.81391 0.75402 0.45426 0.92343 0.87852 0.81940 -0.13344 -0.06349 0.22420 1.17438 0.81406 0.75745 0.54398 0.93235 0.92667 0.75412 0.07616 0.11837 0.20282 1.17441 0.81400 0.75752 0.56726 0.91287 0.94965 0.74113 0.08543 0.09643 0.20357 1.17444 0.81412 0.76094 0.53230 0.91131 0.94222 0.74141 -0.01167 0.10972 0.22495 1.17441 0.81414 0.75740 0.53425 0.94234 0.90515 0.75710 0.14448 -0.03242 0.22724 1.17434 0.81393 0.74016 0.63054 0.82365 0.86211 0.94320 0.01077 0.09480 0.15730 1.17463 0.81386 0.80648 0.24869 0.82645 0.88547 0.72870 0.07710 0.12557 0.16413 1.17458 0.81424 0.79469 0.21470 0.85061 0.84982 0.76830 0.05466 0.11365 0.15065 1.17460 0.81379 0.78313 0.32511 0.83199 0.89852 0.78508 0.18294 0.13021 0.21419 0.50801 0.21719 0.51051 0.20888 0.51326 0.24148 0.51376 0.24170 0.49858 0.20490 0.46508 0.11177 0.48767 0.17814 0.47009 0.13796 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N N C C C C C C C C C C H H H H H H H H -0.425555 -0.270964 -0.215423 -0.101417 -0.058686 -0.640071 0.006673 0.113339 0.154884 -0.300351 -0.302272 -0.199759 -0.224099 -0.250779 0.148923 0.214105 -0.139562 0.274805 0.280608 0.245253 0.244540 0.296520 0.423151 0.334194 0.391943 0.00000 3.49719795e+00 1.56547868e+00 -2.61417510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.8890 3.9790 -0.6645 9.7616 -116.4712 -89.6255 -97.7226 -16.4206 5.4871 -1.4966 -15.1981 11.6476 3.5505 -16.4206 5.4871 -1.4966 261.3357 110.5949 41.1472 85.1518 60.4176 17.3743 2.2234 11.8323 19.9088 -5.4882 -4862.4544 -1501.7788 -211.1306 -577.9342 35.8436 -406.2015 -59.3988 -71.6860 15.3998 -1088.1430 -764.3264 -313.4266 -32.5807 -74.0107 -83.6279 0 -829.464958 9.646E-9 1.111E-4 -11.2994336,8.6596943,2.6397392,-12.2083119,4.0795152,-1.1126969 C01 [X(C10H8N4O3)] 3.497198 1.5654787 -0.2614175 @ 0.000062248 0.000072624 0.000094984 -0.000072227 0.000043985 0.000106799 0.000012863 0.000070087 -0.000120208 0.000396743 -0.000084364 0.000102168 -0.000163309 -0.000057606 -0.000159862 -0.000100900 -0.000056817 -0.000125150 -0.000132643 -0.000158719 -0.000045865 -0.000045659 0.000143743 0.000003096 0.000110477 0.000069339 0.000000835 -0.000030598 -0.000069628 -0.000012625 0.000016512 0.000028807 0.000005120 0.000012183 -0.000030333 0.000027063 0.000033227 0.000020161 0.000018219 -0.000266360 -0.000108271 -0.000202128 0.000055763 -0.000115495 -0.000288247 -0.000114442 -0.000065838 0.000412687 0.000140919 0.000215651 0.000106930 -0.000007779 0.000016329 0.000014943 0.000005276 0.000007715 0.000001681 0.000010364 -0.000001952 0.000001907 0.000014832 -0.000010283 -0.000036200 0.000030868 -0.000060275 0.000061004 0.000017117 0.000101445 0.000013638 -0.000020235 0.000040934 0.000027901 0.000034760 -0.000011238 -0.000008689 224.1319999999999 AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000231736 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22659.inp" -scrdir="/scratch/" chk=000231736-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 000231736 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000114 0.016060 0.005434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.259383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.8497861749 186 440 186 60 60 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1319999999999 AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307700 0.000000 7.477248 5.195648 0.000000 4.213256 2.744224 4.359025 0.000000 5.405229 3.715378 3.583984 1.298574 0.000000 5.215557 2.910178 2.334451 3.000393 2.922615 0.000000 8.732393 6.845198 3.524375 4.574308 3.446012 4.857337 0.000000 3.712049 2.991273 5.611051 1.432183 2.308694 4.122828 5.630333 0.000000 2.395562 2.456797 6.449270 2.460176 3.550108 4.564832 6.953545 1.430040 0.000000 4.854017 4.392212 6.367400 2.483031 2.833898 5.249516 5.682521 1.418077 2.465640 0.000000 2.762691 3.683900 7.790942 3.751626 4.738047 5.938862 8.079051 2.456906 1.417989 2.830176 0.000000 5.033067 5.165366 7.713592 3.762807 4.225435 6.467125 7.017036 2.448666 2.837107 1.408594 2.446536 0.000000 4.169073 4.884415 8.346097 4.258801 5.010042 6.763477 8.110068 2.833221 2.455744 2.449902 1.409914 1.416119 0.000000 6.200430 4.216736 2.484491 2.300590 1.503389 2.478522 2.659390 3.636300 4.724203 4.277902 6.027575 5.680546 6.428464 0.000000 1.397528 1.259054 6.193521 2.876622 4.026167 4.008188 7.369862 2.529064 1.483708 3.824743 2.516271 4.318833 3.811442 4.851398 0.000000 6.286757 4.037272 1.258320 3.149739 2.552653 1.367655 3.571418 4.428475 5.228728 5.296119 6.591534 6.635580 7.196880 1.591151 4.984226 0.000000 7.593132 5.665759 2.786143 3.497733 2.418480 3.736592 1.190678 4.665331 5.919304 4.939112 7.119849 6.327978 7.296252 1.469135 6.232312 2.522293 0.000000 5.821443 5.063302 6.068979 2.697084 2.577223 5.354568 4.864635 2.165381 3.447736 1.094613 3.924469 2.189086 3.450894 3.929142 4.691666 5.117620 4.283138 0.000000 2.389155 3.942112 8.519163 4.620771 5.676727 6.509181 9.066021 3.441610 2.166325 3.923117 1.093036 3.442699 2.181616 6.889991 2.709937 7.315812 8.064038 5.017345 0.000000 6.099322 6.241147 8.408618 4.647540 4.918069 7.363412 7.341389 3.439350 3.932202 2.170593 3.438635 1.095108 2.180852 6.357753 5.413610 7.400858 6.803559 2.522557 4.349537 0.000000 4.803777 5.824585 9.419089 5.352421 6.085946 7.820737 9.122967 3.927671 3.445520 3.440919 2.173734 2.181769 1.094458 7.515269 4.687524 8.278776 8.347915 4.357948 2.515094 2.513610 0.000000 6.010370 4.132242 3.081496 2.409713 2.157534 2.760860 3.207295 3.814823 4.766987 4.586468 6.098481 5.955337 6.600699 1.110877 4.761519 2.168703 2.125014 4.340733 6.900483 6.686391 7.685537 0.000000 4.217278 1.926635 3.273526 2.344366 2.694891 1.030963 5.267769 3.342789 3.617984 4.601271 5.004036 5.742456 5.912846 2.664753 2.995681 2.131363 4.089394 4.876909 5.539108 6.704604 6.961407 2.769345 0.000000 5.577882 3.313868 2.562216 3.959623 3.892521 1.020289 5.609537 4.974661 5.248471 6.128201 6.576736 7.283069 7.481402 3.418814 4.505555 2.043493 4.555283 6.279884 7.038661 8.195889 8.506193 3.695847 1.760394 0.000000 0.994979 2.366846 7.510424 4.731993 5.884726 5.188809 9.107429 4.465748 3.253420 5.703292 3.743141 5.982095 5.152386 6.494044 1.962841 6.377048 7.936854 6.619407 3.325827 7.058236 5.779683 6.252862 4.251051 5.396630 0.000000 C10H8N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1319999999999 AuxInfo=1/0/N:13,12,11,10,17,9,8,14,16,15,7,6,4,5,3,1,2/CRV:1.3,2.3,3.3,4.3,5.2,6.3,7.3,9.3,10.3,11.1,13.2,14.2,15.1,17.1/rA:25OO1O1N2N2NN1C3C3C3C3C3C3CC3C3C2HHHHHHHH/rB:;;;s4;;;s4;s8;s8;s9;s10;s11s12;s5;s1s2s9;s3s6s14;s7s14;s10;s11;s12;s13;s14;s6;s6;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.7786468 0.2885804 0.2175516 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= 7021 NPrTT= 36966 LenC2= 6246 LenP2D= 20920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.83D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -829.134565524024 -828.352082931156 0.782482592868 -828.995328883006 -0.643245951849 -827.709552038684 1.285776844321 -829.436155031995 -1.726602993310 -829.434465400890 0.001689631104 -829.462857828401 -0.028392427511 -829.464506912078 -0.001649083677 -829.464878516949 -0.000371604871 -829.464917379483 -0.000038862534 -829.464956768576 -0.000039389093 -829.464972015069 -0.000015246493 -829.464974845501 -0.000002830432 -829.464954730984 0.000020114517 -829.464954648250 0.000000082734 -829.464954846236 -0.000000197986 -829.464954870699 -0.000000024462 -829.464954897334 -0.000000026635 -829.464954898138 -0.000000000804 -829.464954898171 -0.000000000033 -829.464954898207 -0.000000000036 -829.464954898205 0.000000000003 -829.464954898 22 8.256767271560e+02 -4.139467546066e+03 1.383476077837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.69D-15 1.28D-09 XBig12= 8.70D+02 1.42D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.69D-15 1.28D-09 XBig12= 2.84D+02 3.29D+00. 75 vectors produced by pass 2 Test12= 9.69D-15 1.28D-09 XBig12= 1.02D+00 1.16D-01. 75 vectors produced by pass 3 Test12= 9.69D-15 1.28D-09 XBig12= 1.22D-03 3.61D-03. 67 vectors produced by pass 4 Test12= 9.69D-15 1.28D-09 XBig12= 3.45D-07 4.78D-05. 17 vectors produced by pass 5 Test12= 9.69D-15 1.28D-09 XBig12= 5.01D-11 7.72D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.28D-09 XBig12= 1.20D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 387 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.423 6.555 167.261 0.456 3.839 67.853 524.960 5.492 336.315 -16.132 15.705 112.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1259.700S 2017-12-21T03:17:36.000+01:00 -18.84093 -18.80030 -18.75451 -14.08514 -14.08151 -14.02781 -14.02091 -10.07366 -10.02873 -9.99177 -9.98358 -9.96669 -9.95360 -9.95002 -9.94986 -9.94651 -9.94641 -1.04952 -0.98981 -0.96674 -0.96606 -0.84432 -0.84047 -0.82813 -0.77300 -0.73885 -0.71288 -0.65160 -0.62296 -0.58642 -0.57236 -0.54883 -0.51568 -0.50823 -0.48856 -0.47397 -0.46196 -0.44752 -0.43977 -0.43648 -0.43053 -0.42006 -0.39331 -0.38431 -0.37509 -0.36563 -0.36164 -0.35001 -0.34718 -0.34393 -0.30766 -0.30540 -0.30283 -0.29598 -0.27424 -0.26970 -0.26447 -0.24156 -0.22573 -0.21442 -0.14582 -0.11277 -0.06369 -0.04459 -0.03294 -0.01758 -0.01630 0.01400 0.06457 0.07187 0.07899 0.09695 0.10734 0.10954 0.11082 0.12219 0.14047 0.14686 0.15874 0.16357 0.17061 0.18025 0.18377 0.20839 0.22345 0.22532 0.22937 0.24097 0.24701 0.25214 0.25565 0.26690 0.28128 0.29773 0.30168 0.30892 0.32213 0.32408 0.33525 0.34031 0.34507 0.35061 0.36255 0.36624 0.37380 0.38166 0.38696 0.39244 0.40693 0.40889 0.41843 0.42058 0.43525 0.45786 0.46266 0.47162 0.48172 0.48465 0.49632 0.50391 0.51683 0.55370 0.56540 0.56795 0.58351 0.59425 0.60477 0.61069 0.62047 0.63791 0.64757 0.65424 0.67493 0.69741 0.70814 0.72317 0.77670 0.78741 0.79886 0.80118 0.82167 0.83682 0.86879 0.87836 0.89511 0.90581 0.93807 0.94493 0.96313 0.96578 0.98743 1.01457 1.02008 1.06376 1.07847 1.12266 1.13722 1.19657 1.25236 1.26939 1.27657 1.31158 1.38267 1.39430 1.43740 1.44751 1.57770 1.65639 1.69487 22.22161 22.37067 22.45121 22.50417 22.53849 22.54064 22.61787 22.63357 22.64551 22.73588 31.37553 31.46227 31.48409 31.51449 41.42696 41.51503 41.52958 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O N N N N C C C C C C C C C C H H H H H H H H -0.425566 -0.271000 -0.215425 -0.101440 -0.058657 -0.640150 0.006626 0.113315 0.154786 -0.300261 -0.302245 -0.199744 -0.224111 -0.250700 0.148990 0.214108 -0.139511 0.274804 0.280574 0.245252 0.244542 0.296481 0.423186 0.334205 0.391940 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 17 O O O N N N N C C C C C C C C C C -0.033626 -0.271000 -0.215425 -0.101440 -0.058657 0.117241 0.006626 0.113315 0.154786 -0.025457 -0.021671 0.045508 0.020431 0.045780 0.148990 0.214108 -0.139511 0.00000 -3.72980487e+00 8.61938387e-01 3.08175047e-01 2.50422642e+02 6.55529281e+00 1.67261482e+02 4.55665118e-01 3.83881333e+00 6.78526733e+01 -8.1046 -5.1577 -3.1617 0.0004 0.0007 0.0011 29.5476 54.3065 81.3176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5366 54.2927 81.3157 83.3863 88.7832 111.5961 135.2462 148.5414 193.9487 222.2131 274.3205 282.2492 316.9396 355.2818 376.2049 410.4408 432.0966 442.5044 501.7979 523.5786 537.9361 575.9638 594.8118 604.5405 614.3002 633.8581 683.5161 688.1428 736.3972 777.5410 787.1719 807.6147 834.3126 843.9033 894.6932 953.1962 976.1653 1002.9923 1013.9944 1021.2838 1038.0610 1077.8017 1108.1939 1160.6046 1178.4883 1186.7753 1197.2760 1268.9094 1279.3155 1307.3161 1328.7753 1388.8088 1399.1846 1428.3676 1469.6227 1576.1436 1591.8404 1615.3837 1625.2771 1675.7410 2222.7640 2973.1250 3144.1498 3159.2301 3171.2602 3184.7000 3365.7387 3528.6127 3609.0740 8.5059 8.6356 9.6768 6.0729 8.4537 7.4194 5.4341 8.8051 7.0668 6.3500 8.9465 7.4099 6.1285 8.1508 8.5237 3.7613 5.2747 4.5014 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