Gaussian 09 GINC-KIMIK2026 CBGUSER 000100695 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.13859999999988 0 1 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23046.inp" -scrdir="/scratch/" chk=000100695.chk nprocshared=4 mem=7GB #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 000100695 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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 R26 R27 R28 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 14 16 16 15 3 10 12 13 10 21 22 6 12 17 9 17 23 15 24 25 26 27 11 13 15 14 18 16 19 17 20 1.2552 1.3497 1.3711 1.3848 1.3358 1.3514 1.0154 1.0143 1.36 1.3498 1.3499 1.3732 1.4144 1.0129 1.4023 1.0145 1.0147 1.0189 1.0193 1.3735 1.4077 1.4324 1.3805 1.0807 1.3838 1.085 1.3804 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 10 2 10 10 21 6 5 9 9 17 15 15 24 7 7 26 2 2 4 10 10 13 2 2 5 3 3 11 12 12 16 1 1 8 14 14 17 6 6 7 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 12 13 21 22 22 12 17 17 23 23 24 25 25 26 27 27 4 11 11 13 15 15 5 14 14 11 18 18 16 19 19 8 11 11 17 20 20 7 16 16 113.009 119.853 127.1379 103.551 121.5065 123.488 115.0055 119.1702 119.1728 121.6121 119.2115 117.2214 122.8923 120.5241 116.5836 108.6078 108.6858 105.9906 121.762 106.2469 131.9912 104.486 126.4979 129.016 118.2848 118.7923 122.9229 112.7071 118.1636 129.1294 117.9069 123.8701 118.2229 119.1888 122.2829 118.5222 117.9048 118.4932 123.5996 119.1876 122.9224 117.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 10 12 3 3 12 12 3 3 10 10 2 2 21 21 22 22 12 6 6 5 5 17 17 23 23 9 9 23 23 24 24 25 25 2 2 4 4 10 10 15 15 10 10 13 13 2 2 5 5 12 12 19 19 14 14 20 20 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 3 3 10 10 10 10 12 12 12 12 13 13 10 10 10 10 6 12 12 17 17 9 9 9 9 17 17 17 17 15 15 15 15 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 13 13 4 11 4 11 5 14 5 14 11 18 2 11 2 11 17 2 14 7 16 26 27 26 27 6 16 6 16 1 11 1 11 13 15 13 15 3 18 3 18 1 8 1 8 16 19 16 19 17 20 17 20 6 7 6 7 0.019 -179.9619 179.999 -0.034 -0.0217 179.9452 179.9736 -0.0267 -0.0044 179.9953 0.0034 179.9838 179.978 0.0207 -0.0355 -179.9928 0.0028 179.999 -0.0007 -179.9966 -0.0008 -154.8357 90.2843 41.5173 -73.3627 -166.1247 13.8794 -2.1675 177.8366 179.5466 0.4219 -0.4631 -179.5879 0.0328 -179.9542 179.995 0.008 -0.0235 179.9988 179.9631 -0.0146 0.8704 179.9666 -179.1134 -0.0172 179.997 -0.128 -0.0033 179.8717 0.0051 179.4643 -179.8771 -0.4179 -0.0032 179.9926 -179.4325 0.5633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6482 LenP2D= 21744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.14D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00988 0.01521 0.01661 0.01661 0.01666 0.01925 0.01965 0.02031 0.02039 0.02118 0.02163 0.02186 0.02228 0.02269 0.02288 0.02301 0.02315 0.02319 0.02331 0.02336 0.03309 0.05191 0.05993 0.11292 0.15838 0.15941 0.16000 0.16000 0.16014 0.16022 0.16032 0.16095 0.16531 0.21858 0.22489 0.24081 0.24308 0.24628 0.24956 0.24989 0.25000 0.25030 0.25066 0.25458 0.31181 0.35394 0.35435 0.35981 0.39596 0.40888 0.41775 0.43228 0.43846 0.44404 0.44602 0.45197 0.45245 0.45273 0.45361 0.45505 0.45872 0.46035 0.47501 0.47602 0.48803 0.49676 0.51557 0.52605 0.54083 0.54957 0.55426 0.58235 0.66223 0.80638 RFO step: Lambda=-8.03195299D-07. 1 2 3 0.00184062 0.00000623 0.00000000 0.00000413 0.00000160 0.00000160 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 R26 R27 R28 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 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.43176 2.70196 2.63997 2.66539 2.55839 2.56269 1.94154 1.94272 2.58525 2.58501 2.60152 2.63835 2.62731 1.93918 2.62336 1.92209 1.92459 1.93281 1.93325 2.69578 2.71265 2.76386 2.69446 2.06106 2.63254 2.06251 2.70341 2.06363 1.95588 2.08570 2.24160 1.80525 2.00553 2.05804 2.21961 2.09382 2.07580 2.12302 2.13396 2.02610 2.13982 2.05657 2.08679 2.01527 2.01647 2.02393 2.18099 1.85315 2.24904 1.83099 2.12242 2.32978 2.02745 2.10960 2.14614 1.97951 2.05990 2.24378 2.05123 2.08231 2.14964 2.10055 2.12209 2.06055 2.05457 2.14463 2.08398 1.99048 2.14481 2.14789 -0.00005 -3.14124 3.14150 -0.00007 -0.00054 3.14108 -3.14143 0.00024 0.00063 -3.14088 0.00015 -3.14131 -3.14094 0.00062 -0.00001 3.14156 -0.00083 3.14148 -0.00020 -3.13961 0.00141 -1.93174 1.90974 1.22632 -1.21539 -3.13092 0.01125 -0.00483 3.13734 3.14067 -0.00088 -0.00014 3.14149 0.00015 -3.14138 -3.14141 0.00024 -0.00020 3.14125 3.14132 -0.00042 -0.00068 3.14087 3.14100 -0.00063 -3.14100 0.00065 0.00068 -3.14086 -0.00013 -3.14154 3.14140 -0.00001 -0.00091 3.14006 3.14051 -0.00171 0.00002 0.00003 -0.00013 -0.00014 -0.00009 0.00008 0.00010 0.00006 -0.00003 -0.00008 0.00009 0.00025 0.00003 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00006 -0.00002 -0.00017 -0.00013 -0.00011 -0.00002 -0.00011 0.00000 -0.00014 -0.00001 0.00004 -0.00007 0.00003 -0.00009 -0.00009 -0.00007 0.00015 0.00004 -0.00008 -0.00002 -0.00004 0.00006 -0.00003 0.00003 0.00001 -0.00003 -0.00006 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00005 0.00006 0.00010 -0.00008 -0.00001 0.00008 -0.00004 -0.00004 0.00002 -0.00006 0.00003 -0.00003 -0.00004 0.00006 0.00003 0.00004 -0.00006 0.00006 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00007 -0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00008 0.00024 -0.00021 -0.00015 -0.00008 0.00011 0.00038 0.00014 -0.00005 -0.00011 0.00041 0.00012 -0.00001 -0.00008 -0.00003 -0.00001 -0.00006 -0.00008 -0.00038 0.00032 -0.00049 -0.00009 -0.00010 -0.00001 -0.00033 0.00002 -0.00017 0.00004 -0.00022 0.00011 0.00011 0.00008 -0.00088 -0.00056 0.00145 0.00017 -0.00025 0.00013 -0.00032 0.00024 -0.00037 0.00015 0.00022 0.00030 -0.00061 0.00073 -0.00020 0.00009 0.00011 -0.00004 -0.00024 0.00028 0.00024 -0.00015 -0.00009 0.00009 0.00007 -0.00016 0.00011 -0.00066 0.00055 -0.00012 -0.00015 0.00027 0.00006 0.00057 -0.00063 0.00007 -0.00001 -0.00006 -0.00007 -0.00023 0.00008 0.00002 0.00026 0.00021 0.00038 -0.00021 0.00018 -0.00041 0.00008 -0.00003 -0.00019 -0.00012 0.00017 0.00025 0.00003 0.00011 0.00071 -0.00090 -0.00083 0.00646 0.00559 -0.00256 -0.00344 -0.00519 -0.00526 0.00329 0.00322 0.00035 -0.00018 0.00027 -0.00027 0.00003 -0.00001 -0.00003 -0.00007 -0.00007 0.00006 -0.00003 0.00010 -0.00033 0.00022 -0.00037 0.00017 0.00000 -0.00027 -0.00064 -0.00091 -0.00014 -0.00018 0.00014 0.00010 0.00088 0.00095 0.00091 0.00099 0.00003 0.00000 -0.00008 -0.00015 -0.00007 0.00011 0.00000 0.00009 -0.00001 -0.00008 0.00005 0.00073 0.00000 -0.00006 -0.00001 0.00000 -0.00001 0.00012 0.00015 -0.00015 0.00001 -0.00021 -0.00004 -0.00003 0.00000 0.00000 -0.00006 -0.00003 0.00036 -0.00023 -0.00013 -0.00037 -0.00015 -0.00018 0.00033 0.00010 -0.00012 -0.00019 -0.00002 0.00024 0.00000 0.00004 -0.00004 -0.00052 -0.00044 -0.00079 0.00022 -0.00020 -0.00002 0.00000 -0.00018 0.00018 0.00007 -0.00007 0.00000 0.00022 -0.00019 -0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00006 0.00006 0.00005 0.00003 -0.00008 0.00009 0.00002 -0.00011 0.00017 0.00014 -0.00009 0.00012 -0.00006 0.00015 -0.00056 -0.00017 -0.00060 -0.00020 -0.00041 -0.00002 -0.00016 -0.00041 -0.00028 -0.00053 0.00047 0.00008 -0.00033 -0.00085 -0.00031 -0.00070 0.00190 -0.00285 -0.00024 -0.00102 -0.00156 0.00099 0.00045 -0.00021 0.00029 -0.00022 0.00028 -0.00034 -0.00028 -0.00012 -0.00006 0.00049 0.00005 0.00041 -0.00003 0.00015 -0.00035 0.00024 -0.00027 -0.00042 -0.00033 0.00000 0.00009 0.00016 0.00003 0.00007 -0.00006 -0.00001 0.00058 0.00011 0.00070 0.00011 0.00024 -0.00029 -0.00029 -0.00015 0.00022 0.00039 0.00023 -0.00006 -0.00018 0.00046 0.00084 -0.00001 -0.00013 -0.00004 -0.00001 -0.00007 0.00004 -0.00023 0.00018 -0.00048 -0.00030 -0.00014 -0.00004 -0.00033 0.00002 -0.00023 0.00001 0.00013 -0.00012 -0.00002 -0.00030 -0.00103 -0.00074 0.00178 0.00028 -0.00037 -0.00005 -0.00034 0.00049 -0.00038 0.00019 0.00019 -0.00021 -0.00104 -0.00006 0.00002 -0.00011 0.00008 -0.00004 -0.00043 0.00046 0.00031 -0.00023 -0.00009 0.00031 -0.00012 -0.00019 0.00005 -0.00064 0.00059 -0.00011 -0.00022 0.00033 0.00011 0.00060 -0.00071 0.00016 0.00002 -0.00017 0.00011 -0.00009 -0.00001 0.00014 0.00021 0.00036 -0.00018 -0.00038 -0.00041 -0.00061 -0.00032 -0.00005 -0.00035 -0.00053 -0.00010 -0.00029 0.00050 0.00018 0.00039 -0.00175 -0.00114 0.00575 0.00749 -0.00541 -0.00367 -0.00622 -0.00683 0.00428 0.00367 0.00014 0.00011 0.00005 0.00002 -0.00031 -0.00028 -0.00016 -0.00012 0.00041 0.00011 0.00038 0.00007 -0.00017 -0.00014 -0.00013 -0.00010 -0.00042 -0.00060 -0.00064 -0.00082 0.00002 -0.00014 0.00020 0.00004 0.00087 0.00154 0.00103 0.00169 2.43187 2.70219 2.63969 2.66509 2.55825 2.56291 1.94192 1.94295 2.58520 2.58482 2.60198 2.63919 2.62730 1.93905 2.62332 1.92208 1.92452 1.93285 1.93301 2.69595 2.71216 2.76356 2.69432 2.06102 2.63221 2.06253 2.70318 2.06363 1.95601 2.08559 2.24158 1.80495 2.00450 2.05730 2.22139 2.09410 2.07543 2.12296 2.13362 2.02659 2.13944 2.05676 2.08698 2.01506 2.01543 2.02387 2.18102 1.85304 2.24912 1.83095 2.12199 2.33024 2.02776 2.10937 2.14605 1.97982 2.05978 2.24359 2.05128 2.08168 2.15023 2.10044 2.12188 2.06087 2.05468 2.14523 2.08328 1.99064 2.14483 2.14772 0.00006 -3.14133 3.14149 0.00007 -0.00033 3.14144 3.14157 -0.00014 0.00022 -3.14149 -0.00017 -3.14137 -3.14129 0.00009 -0.00011 3.14127 -0.00033 -3.14152 0.00019 -3.14136 0.00026 -1.92598 1.91723 1.22092 -1.21905 -3.13714 0.00441 -0.00055 3.14101 3.14082 -0.00077 -0.00009 3.14150 -0.00016 3.14152 -3.14157 0.00012 0.00022 3.14136 -3.14148 -0.00034 -0.00085 3.14074 3.14086 -0.00073 -3.14143 0.00005 0.00004 3.14151 -0.00011 3.14150 -3.14158 0.00003 -0.00004 -3.14159 3.14154 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000252 0.000055 0.008258 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314658e-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 R26 R27 R28 1 2 2 2 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 11 12 13 14 14 16 16 15 3 10 12 13 10 21 22 6 12 17 9 17 23 15 24 25 26 27 11 13 15 14 18 16 19 17 20 1.2868 1.4298 1.397 1.4105 1.3538 1.3561 1.0274 1.028 1.3681 1.3679 1.3767 1.3962 1.3903 1.0262 1.3882 1.0171 1.0184 1.0228 1.023 1.4265 1.4355 1.4626 1.4258 1.0907 1.3931 1.0914 1.4306 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 10 2 10 10 21 6 5 9 9 17 15 15 24 7 7 26 2 2 4 10 10 13 2 2 5 3 3 11 12 12 16 1 1 8 14 14 17 6 6 7 2 2 2 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 12 12 13 21 22 22 12 17 17 23 23 24 25 25 26 27 27 4 11 11 13 15 15 5 14 14 11 18 18 16 19 19 8 11 11 17 20 20 7 16 16 112.0636 119.5021 128.4344 103.4329 114.9084 117.9173 127.1743 119.967 118.9345 121.64 122.2668 116.0869 122.6027 117.8328 119.5645 115.4665 115.5351 115.9629 124.9618 106.1778 128.8604 104.908 121.6056 133.4865 116.1642 120.8711 122.9647 113.4177 118.0233 128.559 117.527 119.3078 123.1652 120.3524 121.587 118.0606 117.7181 122.8785 119.4034 114.046 122.8887 123.0653 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 12 3 3 12 12 3 3 10 10 2 2 21 21 22 22 12 6 6 5 5 17 17 23 23 9 9 23 23 24 24 25 25 2 2 4 4 10 10 15 15 10 10 13 13 2 2 5 5 12 12 19 19 14 14 20 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 3 3 10 10 10 10 12 12 12 12 13 13 10 10 10 10 6 12 12 17 17 9 9 9 9 17 17 17 17 15 15 15 15 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 13 13 4 11 4 11 5 14 5 14 11 18 2 11 2 11 17 2 14 7 16 26 27 26 27 6 16 6 16 1 11 1 11 13 15 13 15 3 18 3 18 1 8 1 8 16 19 16 19 17 20 17 20 6 7 6 -0.0026 -179.9798 179.9945 -0.0041 -0.0309 179.9706 180.0093 0.0139 0.0363 -179.9591 0.0086 -179.984 -179.9626 0.0356 -0.0003 179.9979 -0.0477 -180.0065 -0.0113 -179.8864 0.0806 -110.6803 109.42 70.2632 -69.6365 -179.3888 0.6443 -0.277 179.7561 179.9474 -0.0505 -0.0082 179.9939 0.0087 180.0123 -179.9898 0.0138 -0.0112 179.9804 -180.0155 -0.0239 -0.039 179.9589 179.9658 -0.0363 -179.9662 0.0373 0.0388 180.0422 -0.0074 180.003 -180.011 -0.0007 -0.052 -180.088 179.938 -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 = 0.0001|-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 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 0 0 224.13859999999988 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228106 0.000000 4.626924 1.349732 0.000000 2.982008 2.378379 3.539872 0.000000 5.526153 2.347570 3.582738 2.637038 0.000000 6.843692 3.593930 4.702946 3.897229 1.359991 0.000000 9.152492 5.474980 6.269013 6.250855 3.629256 2.384328 0.000000 2.293197 4.598851 4.300904 4.518532 6.588245 7.946270 10.040293 0.000000 10.215877 6.307851 6.889994 7.394750 4.761699 3.637347 1.373173 10.903579 0.000000 2.920062 1.371056 2.268976 1.351392 2.853774 4.213615 6.386026 3.738699 7.366985 0.000000 2.355344 2.195452 2.284182 2.489241 4.176606 5.528564 7.604808 2.436440 8.491974 1.373497 0.000000 5.381733 1.384814 2.366496 2.918827 1.349785 2.336867 4.090288 5.971315 4.950044 2.467809 3.547434 0.000000 3.684698 2.109722 1.335762 3.538324 4.445746 5.702398 7.477980 2.991331 8.174593 2.198935 1.407674 3.432241 0.000000 6.593673 2.380116 2.721853 4.291371 2.398576 2.763108 3.653694 6.865692 4.173944 3.685470 4.538523 1.380486 4.024992 0.000000 1.255195 3.591215 3.671560 3.133005 5.345169 6.703785 8.889529 1.402292 9.839587 2.505681 1.432351 4.899262 2.563558 5.957258 0.000000 7.749801 3.633171 4.105205 5.176341 2.763218 2.398577 2.394256 8.198856 2.795269 4.833372 5.826560 2.368265 5.401523 1.383760 7.221166 0.000000 7.812232 4.060598 4.884968 4.972139 2.337012 1.349916 1.414395 8.630969 2.433557 5.000007 6.196879 2.675893 6.072267 2.368132 7.497497 1.380362 0.000000 4.239788 3.131218 2.077232 4.581206 5.478757 6.697813 8.346216 2.914874 8.941157 3.259086 2.251568 4.385262 1.080708 4.774021 3.003973 6.155888 6.959686 0.000000 6.834816 2.670536 2.439080 4.907133 3.395402 3.847859 4.515869 6.739470 4.799356 4.041230 4.596097 2.180048 3.766474 1.085035 6.024991 2.124183 3.346766 4.305329 0.000000 8.696666 4.503004 4.736241 6.219666 3.847710 3.393401 2.664906 8.969720 2.505661 5.778034 6.664296 3.348429 6.068688 2.126850 8.084097 1.084712 2.176962 6.700388 2.414354 0.000000 2.411558 3.302480 4.340570 1.015419 3.575269 4.760266 7.139569 4.351363 8.324974 2.071612 2.805229 3.934097 4.079640 5.305228 2.958917 6.180289 5.908717 5.042020 5.894927 7.229592 0.000000 3.960292 2.652117 3.968429 1.014317 1.950009 3.055069 5.438335 5.522398 6.649375 2.089915 3.390206 2.674456 4.256120 4.032136 4.143379 4.678248 4.246880 5.330842 4.830009 5.756100 1.711914 0.000000 9.382693 6.003175 6.934761 6.416615 3.906097 2.551511 1.012912 10.473339 2.066208 6.753195 8.043612 4.641972 8.073611 4.445640 9.250666 3.296020 2.082591 9.000118 5.385534 3.670109 7.222481 5.512687 0.000000 3.220910 4.627432 4.036899 5.039437 6.809017 8.144765 10.098424 1.014456 10.857794 4.041745 2.668335 6.009792 2.706112 6.726435 2.130875 8.097458 8.684430 2.280939 6.442510 8.773043 5.045595 6.004766 10.618929 0.000000 2.539506 5.553331 5.312622 5.203757 7.443292 8.803075 10.954196 1.014680 11.854097 4.592696 3.363941 6.911245 4.005948 7.852246 2.107454 9.172551 9.551582 3.882114 7.750237 9.963759 4.866798 6.218064 11.345718 1.726259 0.000000 11.040480 7.192585 7.801159 8.174320 5.540985 4.332540 1.953659 11.790377 1.018946 8.217617 9.370448 5.823858 9.082089 5.083553 10.703902 3.701716 3.231261 9.855418 5.704309 3.370480 9.078644 7.382473 2.289834 11.761231 12.733892 0.000000 10.465291 6.606488 7.175377 7.669215 5.088969 3.997165 1.954820 11.152611 1.019263 7.648081 8.760731 5.279453 8.444668 4.525174 10.095902 3.222364 2.890269 9.200329 5.119021 2.935356 8.585436 6.929399 2.457432 11.106472 12.097075 1.627685 0.000000 1.7874305 0.2033385 0.1828808 -14.03337 -14.01283 -14.00284 -13.99882 -9.99313 -9.98600 -9.98383 -9.98267 -9.92732 -9.92569 -9.92128 -9.89455 -1.00715 -0.96352 -0.94218 -0.93804 -0.84869 -0.82018 -0.80810 -0.78365 -0.74521 -0.71996 -0.70750 -0.64033 -0.61160 -0.58796 -0.55435 -0.53419 -0.52375 -0.51128 -0.50316 -0.47971 -0.47446 -0.47182 -0.44844 -0.44145 -0.43404 -0.41727 -0.39424 -0.38977 -0.38072 -0.37194 -0.35415 -0.33645 -0.31633 -0.29482 -0.28390 -0.28107 -0.25992 -0.24359 -0.23114 -0.21315 -0.19914 -0.19184 -0.19038 -0.17475 -0.08818 -0.05241 -0.02903 0.01112 0.03863 0.06025 0.06444 0.08940 0.09566 0.09855 0.10801 0.11054 0.11230 0.13163 0.13550 0.14887 0.16084 0.17317 0.17527 0.18960 0.19683 0.21002 0.21863 0.22322 0.22962 0.24237 0.24963 0.25656 0.26798 0.27339 0.28545 0.30197 0.30387 0.31101 0.32217 0.33102 0.34421 0.34714 0.34831 0.35631 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94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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|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|V|V|V -18.71455 -14.07942 -14.05267 -14.04383 -14.04162 -14.03337 -14.01283 -14.00284 -13.99882 -9.99313 -9.98600 -9.98383 -9.98267 -9.92732 -9.92569 -9.92128 -9.89455 -1.00715 -0.96352 -0.94218 -0.93804 -0.84869 -0.82018 -0.80810 -0.78365 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1.091434 6.128705 2.189852 3.435779 4.393892 0.000000 8.817348 4.642321 4.943983 6.420260 3.905866 3.436311 2.733637 9.243511 2.590480 5.931958 6.868721 3.428480 6.289896 2.187435 8.294898 1.092024 2.184732 6.951940 2.582973 0.000000 2.052153 3.319290 4.353640 1.027418 3.750282 4.950932 7.269470 4.058587 8.529064 2.016993 2.689840 4.066193 4.016084 5.475981 2.691227 6.376822 6.112848 4.964264 5.969593 7.447158 0.000000 3.796330 2.648552 4.032556 1.028043 2.020018 3.124428 5.445626 5.447017 6.732184 2.049728 3.397610 2.741737 4.291864 4.146770 4.071468 4.796599 4.342896 5.374197 4.885401 5.887723 1.840896 0.000000 9.171881 5.959206 7.006414 6.371341 3.792640 2.425833 1.026172 10.437839 2.128849 6.677618 8.032510 4.596519 8.118662 4.476129 9.174407 3.372225 2.059305 9.079241 5.484201 3.744889 7.262403 5.422192 0.000000 3.249674 4.744242 4.169532 4.985697 6.902552 8.259168 10.253400 1.017127 11.152282 4.081592 2.659872 6.153760 2.816403 6.958279 2.117380 8.326693 8.870529 2.454220 6.639384 9.103199 4.784200 5.962091 10.657390 0.000000 2.522727 5.621091 5.431865 5.054343 7.455798 8.819003 10.987156 1.018448 12.027396 4.582682 3.363481 6.995088 4.125812 8.028329 2.069929 9.330272 9.645032 4.071833 7.900296 10.214443 4.505923 6.082383 11.244288 1.758979 0.000000 10.828177 7.035505 7.697322 8.129640 5.400514 4.239846 2.055086 11.701108 1.022799 8.081137 9.266445 5.650393 8.980191 4.883974 10.580249 3.521266 3.099414 9.770753 5.567666 3.123765 9.107287 7.314146 2.597466 11.722796 12.604955 0.000000 10.815379 7.024575 7.687001 8.117630 5.390099 4.230863 2.056019 11.688367 1.023030 8.069308 9.254450 5.640150 8.969069 4.875436 10.567640 3.514991 3.092982 9.759962 5.559546 3.120939 9.095047 7.302596 2.595325 11.710257 12.591913 1.734610 0.000000 1.6896877 0.1983106 0.1776699 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6444 LenP2D= 21534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.36D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -822.712253678622 -822.051829405035 0.660424273587 -822.677606688209 -0.625777283174 -822.934896558632 -0.257289870423 -822.955750660947 -0.020854102315 -822.981726455833 -0.025975794886 -822.984968846302 -0.003242390469 -822.985634635169 -0.000665788867 -822.985817921404 -0.000183286235 -822.985836344198 -0.000018422794 -822.985839145175 -0.000002800977 -822.985840885515 -0.000001740340 -822.985765283023 0.000075602492 -822.985765333886 -0.000000050863 -822.985765455698 -0.000000121812 -822.985765518743 -0.000000063045 -822.985765531776 -0.000000013033 -822.985765532229 -0.000000000453 -822.985765532311 -0.000000000081 -822.985765532336 -0.000000000025 -822.985765532321 0.000000000015 -822.985765532 21 8.206061245663e+02 -4.234487175043e+03 1.434943354616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.14351276e+00 9.36725475e-01 -4.00038626e-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 26 27 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003403738 -0.035676302 0.000319215 -0.019901475 -0.031230646 -0.000159822 0.004582185 0.047145752 -0.000020881 0.013042641 -0.026077338 -0.000230172 -0.004551547 -0.013240147 0.001085854 -0.002456003 -0.022820852 -0.000841866 0.047359442 -0.032673879 0.011927219 -0.006760939 0.006767198 0.000599241 -0.022201800 0.014835202 -0.009800051 -0.019154786 -0.042391825 -0.000085255 0.028301969 0.017915857 0.000528655 0.009263522 -0.005779598 -0.000229512 0.007535434 0.026080358 0.000154965 -0.026030193 0.029999275 0.000477041 0.024324823 0.013883709 -0.001942743 0.015488189 0.039094903 -0.000423782 -0.047374043 -0.009595484 0.003068256 0.004311869 0.004577628 -0.000014459 0.009018893 0.000544546 0.000211317 -0.008312416 -0.001407972 0.000002562 0.014290222 0.008249838 -0.000160406 -0.015285932 0.011406059 0.000229292 0.003458846 -0.013106531 -0.001383101 -0.002719903 0.003147471 0.000194563 0.000209496 -0.007132243 -0.000070597 -0.006965959 0.007570206 0.013705156 -0.002876274 0.009914817 -0.017140689 0.047374043 0.016933917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.019484119571 -823.019504523092 -0.000020403521 -823.019503772719 0.000000750374 -823.019504896439 -0.000001123720 -823.019504980836 -0.000000084397 -823.019505020771 -0.000000039935 -823.019505021302 -0.000000000531 -823.019505021433 -0.000000000131 -823.019505021435 -0.000000000002 -823.019505021448 -0.000000000014 -823.019505021 10 8.193683945533e+02 -4.197271715889e+03 1.417271935205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V -18.720528 -14.077327 -14.057841 -14.040590 -14.037942 -14.032243 -14.017987 -14.011178 -14.000756 -9.999001 -9.987630 -9.987563 -9.985861 -9.934566 -9.933169 -9.929311 -9.901515 -0.970035 -0.946153 -0.928613 -0.919169 -0.841116 -0.815246 -0.806799 -0.772551 -0.739165 -0.702539 -0.697028 -0.626567 -0.602671 -0.576242 -0.545893 -0.530010 -0.511103 -0.502775 -0.495187 -0.490468 -0.485125 -0.458125 -0.453743 -0.425415 -0.421198 -0.413608 -0.387276 -0.384906 -0.383341 -0.363488 -0.349958 -0.340716 -0.311269 -0.288894 -0.282090 -0.277293 -0.246054 -0.241596 -0.229854 -0.217469 -0.201979 -0.195690 -0.193093 -0.173728 -0.087353 -0.055505 -0.034730 0.003861 0.035529 0.053482 0.063874 0.078446 0.084924 0.094696 0.097552 0.110509 0.121733 0.124994 0.128613 0.134092 0.150762 0.157239 0.161601 0.181226 0.183019 0.195171 0.213519 0.220418 0.226147 0.244147 0.248128 0.248679 0.263101 0.270043 0.280715 0.283467 0.293071 0.310005 0.311652 0.331053 0.339045 0.342907 0.348083 0.351480 0.370903 0.372709 0.375039 0.385101 0.391976 0.408151 0.417228 0.417528 0.424138 0.433299 0.448402 0.458074 0.478258 0.481471 0.482220 0.494329 0.502397 0.509804 0.514318 0.523354 0.534129 0.542256 0.546552 0.553706 0.567051 0.585725 0.597067 0.613400 0.616686 0.641088 0.654191 0.659253 0.679605 0.683852 0.687454 0.741772 0.766169 0.788115 0.792322 0.806784 0.846238 0.868697 0.890463 0.896099 0.919395 0.922788 0.923185 0.932777 0.942554 0.957343 0.977036 1.008182 1.023933 1.042365 1.082175 1.089815 1.107248 1.163098 1.186595 1.199928 1.220662 1.243425 1.272556 1.324878 1.347968 1.389330 1.452186 1.457639 1.499353 1.509202 1.564313 1.706258 22.281443 22.363450 22.507366 22.558609 22.571369 22.589329 22.715182 22.722808 31.377398 31.431503 31.462418 31.489252 31.504391 31.508156 31.530987 31.574532 41.571771 29.118283 22.044285 22.047743 22.046616 22.051072 22.047091 22.048387 22.046039 22.044935 15.958554 15.954575 15.956310 15.956045 15.954078 15.954541 15.953858 15.952570 1.884554 1.940900 2.433329 2.017452 1.956610 2.157353 1.921191 1.927503 1.780732 1.989022 2.029247 1.685744 1.732617 1.778229 1.581125 1.713108 1.609074 1.574570 1.546514 1.321890 1.466349 1.609822 1.513443 1.736470 1.196865 1.639846 1.501554 1.428798 1.224463 1.580558 1.396269 2.322964 1.416369 1.428366 1.842455 1.380540 2.000384 1.546847 1.725010 2.004811 2.187681 2.318527 1.760198 1.739867 1.758579 1.786761 1.998760 2.072764 1.713559 1.509677 1.591268 2.114356 2.206747 2.085375 1.512007 1.319881 1.692348 1.328622 2.040837 1.835785 1.497943 1.834026 1.790254 2.286607 1.583953 2.242120 1.538839 1.403981 1.591690 1.419290 1.237807 1.751574 1.871828 1.262799 1.731771 1.723568 1.948198 2.236520 1.340990 1.408337 1.559270 1.893350 1.378042 1.824545 1.840545 1.460357 2.224941 1.775129 2.409511 2.721952 1.566566 1.953991 2.370186 2.385217 2.361788 2.322236 1.681513 2.223805 1.986404 2.534594 3.150134 2.004498 2.652528 2.618850 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190 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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|26 H 1S|2S|27 H 1S|2S 1.13249 0.85927 0.96523 0.86971 1.30212 1.01437 1.06709 0.48393 0.22727 0.41753 1.15920 0.83096 0.82939 0.73359 0.97952 0.93089 1.16362 0.10781 0.10128 0.41661 1.16007 0.83001 0.90858 0.82613 0.98203 0.88234 0.95373 0.06495 0.11843 0.32412 1.15907 0.83127 0.82284 0.75751 1.04758 0.94826 1.15803 0.22582 0.17069 0.49847 1.15988 0.83013 0.89313 0.79532 0.94649 1.05266 0.87257 0.13910 0.19411 0.30887 1.15995 0.83007 0.90287 0.79463 0.84351 1.12417 0.88418 0.01624 0.28638 0.29600 1.15904 0.83134 0.81444 0.70879 0.90070 0.95123 1.25962 0.09767 0.15999 0.48468 1.15911 0.83131 0.82339 0.73018 0.97036 0.97786 1.19599 0.20855 0.18402 0.55373 1.15917 0.83142 0.82473 0.73845 0.96307 1.15136 0.97774 0.25053 0.46656 0.20347 1.17437 0.81412 0.77222 0.24264 0.88447 0.86058 0.81401 0.00058 -0.01207 0.16857 1.17415 0.81411 0.73865 0.44250 0.88508 0.87932 0.91396 -0.03294 -0.11078 0.29834 1.17430 0.81420 0.77213 0.25645 0.84064 0.90152 0.83890 -0.04664 -0.01279 0.20154 1.17436 0.81411 0.76285 0.53721 0.86858 0.94271 0.79333 0.11398 0.14224 0.24152 1.17437 0.81408 0.75780 0.52910 0.92181 0.95581 0.74185 -0.00351 0.17891 0.21707 1.17455 0.81404 0.78948 0.22444 0.88766 0.85491 0.74025 0.09447 0.04180 0.16294 1.17435 0.81414 0.75568 0.50704 0.94635 0.91455 0.76279 0.06681 0.08612 0.23283 1.17442 0.81413 0.78222 0.26103 0.84563 0.91347 0.78956 -0.08260 0.10753 0.20221 0.51475 0.23831 0.50597 0.19796 0.50704 0.21223 0.46797 0.16308 0.46504 0.14271 0.48892 0.19819 0.49486 0.19195 0.48846 0.18137 0.49671 0.19682 0.49663 0.19733 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 26 27 O N N N N N N N N C C C C C C C C H H H H H H H H H H -0.339019 -0.252873 -0.050386 -0.619546 -0.192246 -0.137995 -0.367507 -0.634500 -0.566532 0.280506 -0.002392 0.259739 -0.390885 -0.287283 0.215463 -0.260661 0.192404 0.246947 0.296071 0.280730 0.368948 0.392254 0.312896 0.313191 0.330171 0.306471 0.306034 0.00000 -2.00171371e+00 1.14263117e+00 -3.27617523e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0878 2.9043 -0.0833 5.8590 -46.7749 -100.1221 -100.9811 14.0718 1.2211 0.1428 35.8511 -17.4960 -18.3551 14.0718 1.2211 0.1428 -173.8505 -0.0694 8.3212 -0.4898 65.9989 -1.1434 -13.8865 -3.3928 3.0591 0.6340 -3604.2109 -815.3138 -106.4233 467.3491 5.2426 40.6652 -1.7240 -46.3499 -3.3778 -1184.4399 -1064.5764 -172.5475 4.9048 -15.2266 -9.9429 0 -823.019505 5.274E-9 9.048E-5 26.6544496,-13.0078729,-13.6465767,10.4620427,0.9078577,0.1061916 C01 [X(C8H10N8O1)] -2.0017137 1.1426312 -0.0327618 @ -0.000002188 -0.000012356 0.000005336 0.000034374 -0.000109707 -0.000022357 0.000033977 0.000121906 0.000004030 -0.000061782 -0.000215179 0.000000971 -0.000069050 0.000128103 -0.000006513 0.000094697 -0.000117395 0.000022307 0.000177696 -0.000243847 -0.000118608 0.000075359 -0.000053866 -0.000003183 -0.000187741 0.000284883 -0.000016925 -0.000071716 0.000135972 -0.000001651 0.000096533 0.000139455 0.000011481 0.000108697 -0.000016129 0.000011833 -0.000095792 -0.000226983 -0.000013367 -0.000082183 -0.000096114 -0.000014339 -0.000150256 0.000123262 0.000000842 0.000109895 -0.000075159 -0.000001898 0.000006889 0.000202222 0.000048650 -0.000017128 -0.000012312 -0.000005845 0.000037295 -0.000015987 0.000007110 -0.000032152 -0.000044461 0.000004770 0.000156492 0.000052319 -0.000001584 -0.000097385 0.000086304 0.000007719 -0.000038984 0.000054808 0.000027762 -0.000022368 -0.000001380 -0.000000656 -0.000017825 0.000028479 -0.000001035 -0.000001197 -0.000039664 -0.000003761 0.000015845 -0.000077171 0.000058911 224.13859999999988 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000100695 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H10N8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.13859999999988 0 1 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11997.inp" -scrdir="/scratch/" chk=000100695-Freq.chk nprocshared=4 mem=7GB #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 000100695 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 16 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000284 0.000091 0.017619 0.004511 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.108617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1137.6118767658 190 448 190 61 61 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 27 27 27 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 0 0 224.13859999999988 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238437 0.000000 4.703732 1.429813 0.000000 2.803532 2.441704 3.645142 0.000000 5.482560 2.358423 3.673950 2.753645 0.000000 6.788348 3.626839 4.820564 4.006601 1.368057 0.000000 9.069327 5.509996 6.408475 6.311509 3.587775 2.321200 0.000000 2.321316 4.690540 4.422852 4.430674 6.646313 8.014361 10.126827 0.000000 10.246910 6.438606 7.126565 7.542885 4.789769 3.630965 1.396152 11.123212 0.000000 2.886658 1.397012 2.344493 1.356115 2.885140 4.253010 6.406934 3.761848 7.486187 0.000000 2.401398 2.257697 2.331997 2.510311 4.255985 5.619604 7.688378 2.444683 8.679937 1.426545 0.000000 5.401094 1.410463 2.453576 3.050884 1.367926 2.369037 4.103823 6.084597 5.038645 2.527996 3.641522 0.000000 3.785760 2.185552 1.353844 3.601934 4.533133 5.811448 7.604410 3.108889 8.408040 2.269196 1.435471 3.524512 0.000000 6.682599 2.467037 2.846269 4.468541 2.454960 2.827128 3.714997 7.061659 4.291931 3.799582 4.681461 1.425846 4.162237 0.000000 1.286835 3.655460 3.766526 3.049796 5.386797 6.749246 8.928836 1.388221 9.996237 2.522104 1.462573 4.985767 2.662583 6.111691 0.000000 7.810709 3.712958 4.238127 5.349407 2.815366 2.465888 2.479890 8.383558 2.903272 4.937019 5.967699 2.410339 5.544571 1.393081 7.361745 0.000000 7.814801 4.126295 5.027577 5.117170 2.364140 1.376664 1.390313 8.767105 2.432843 5.078177 6.324098 2.717453 6.214224 2.416844 7.597559 1.430582 0.000000 4.381375 3.220559 2.099986 4.646483 5.578932 6.823645 8.505715 3.085673 9.215176 3.337808 2.280765 4.489806 1.090665 4.924783 3.128763 6.317411 7.121908 0.000000 6.885171 2.696284 2.482716 5.016282 3.423671 3.916755 4.653430 6.897410 5.023872 4.092706 4.666161 2.178947 3.832013 1.091434 6.128705 2.189852 3.435779 4.393892 0.000000 8.817347 4.642321 4.943983 6.420260 3.905866 3.436311 2.733638 9.243511 2.590480 5.931957 6.868721 3.428480 6.289895 2.187435 8.294898 1.092024 2.184733 6.951939 2.582973 0.000000 2.052153 3.319289 4.353640 1.027417 3.750282 4.950931 7.269470 4.058587 8.529064 2.016993 2.689841 4.066193 4.016084 5.475980 2.691228 6.376822 6.112847 4.964264 5.969593 7.447158 0.000000 3.796330 2.648552 4.032556 1.028042 2.020018 3.124429 5.445627 5.447018 6.732184 2.049728 3.397611 2.741737 4.291865 4.146770 4.071468 4.796599 4.342895 5.374197 4.885402 5.887723 1.840895 0.000000 9.171880 5.959206 7.006414 6.371341 3.792640 2.425833 1.026172 10.437839 2.128849 6.677617 8.032511 4.596519 8.118662 4.476129 9.174407 3.372225 2.059305 9.079241 5.484201 3.744889 7.262403 5.422192 0.000000 3.249674 4.744242 4.169533 4.985697 6.902552 8.259168 10.253401 1.017127 11.152283 4.081593 2.659872 6.153761 2.816403 6.958279 2.117380 8.326693 8.870529 2.454221 6.639385 9.103199 4.784200 5.962091 10.657390 0.000000 2.522727 5.621091 5.431865 5.054344 7.455798 8.819003 10.987156 1.018447 12.027396 4.582682 3.363481 6.995089 4.125812 8.028329 2.069928 9.330272 9.645032 4.071833 7.900296 10.214443 4.505923 6.082383 11.244288 1.758979 0.000000 10.828176 7.035505 7.697321 8.129640 5.400514 4.239845 2.055086 11.701109 1.022799 8.081136 9.266446 5.650393 8.980191 4.883974 10.580249 3.521266 3.099414 9.770753 5.567666 3.123765 9.107286 7.314145 2.597465 11.722796 12.604955 0.000000 10.815378 7.024576 7.687001 8.117629 5.390099 4.230863 2.056019 11.688367 1.023030 8.069307 9.254450 5.640149 8.969069 4.875436 10.567640 3.514991 3.092982 9.759962 5.559546 3.120940 9.095046 7.302596 2.595324 11.710258 12.591913 1.734611 0.000000 C8H10N8O 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 0 0 224.13859999999988 AuxInfo=1/0/N:16,14,13,11,17,12,10,15,4,8,9,3,7,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.2,14.2,15.2,17.1/rA:27O1NN2NN2N2NNNC3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;;;s5;;;s7;s2s4;s10;s2s5;s3s11;s12;s1s8s11;s14;s6s7s16;s13;s14;s16;s4;s4;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6896878 0.1983105 0.1776699 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= 7503 NPrTT= 39168 LenC2= 6444 LenP2D= 21534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.36D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -822.762132539947 -822.050506722922 0.711625817025 -822.683177689660 -0.632670966738 -822.971100755767 -0.287923066108 -822.994793098992 -0.023692343225 -823.014494076844 -0.019700977852 -823.017984888380 -0.003490811536 -823.019097450456 -0.001112562075 -823.019423864305 -0.000326413850 -823.019508295821 -0.000084431516 -823.019514427341 -0.000006131520 -823.019517048927 -0.000002621586 -823.019505265071 0.000011783856 -823.019505352920 -0.000000087849 -823.019505406006 -0.000000053086 -823.019505478699 -0.000000072692 -823.019505484547 -0.000000005848 -823.019505484780 -0.000000000234 -823.019505484857 -0.000000000076 -823.019505484878 -0.000000000022 -823.019505484885 -0.000000000007 -823.019505485 21 8.193683894985e+02 -4.197271681709e+03 1.417271909960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121601. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.04D+02 1.59D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 1.96D+02 2.85D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.12D+00 9.35D-02. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 1.01D-03 2.30D-03. 72 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 2.22D-07 5.29D-05. 16 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 1.74D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.91D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.572 -5.166 147.243 -0.020 0.020 63.435 461.988 -5.747 366.082 -0.163 0.037 95.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1366.200S 2017-07-25T09:27:55.000+02:00 -18.72053 -14.07733 -14.05784 -14.04059 -14.03794 -14.03224 -14.01799 -14.01118 -14.00076 -9.99900 -9.98763 -9.98756 -9.98586 -9.93457 -9.93317 -9.92931 -9.90152 -0.97003 -0.94615 -0.92861 -0.91917 -0.84112 -0.81525 -0.80680 -0.77255 -0.73916 -0.70254 -0.69703 -0.62657 -0.60267 -0.57624 -0.54589 -0.53001 -0.51110 -0.50278 -0.49519 -0.49047 -0.48513 -0.45812 -0.45374 -0.42542 -0.42120 -0.41361 -0.38728 -0.38491 -0.38334 -0.36349 -0.34996 -0.34072 -0.31127 -0.28889 -0.28209 -0.27729 -0.24605 -0.24160 -0.22985 -0.21747 -0.20198 -0.19569 -0.19309 -0.17373 -0.08735 -0.05551 -0.03473 0.00386 0.03553 0.05348 0.06387 0.07845 0.08492 0.09470 0.09755 0.11051 0.12173 0.12499 0.12861 0.13409 0.15076 0.15724 0.16160 0.18123 0.18302 0.19517 0.21352 0.22042 0.22614 0.24415 0.24812 0.24868 0.26310 0.27004 0.28071 0.28347 0.29307 0.31000 0.31165 0.33105 0.33905 0.34291 0.34808 0.35148 0.37090 0.37271 0.37504 0.38510 0.39198 0.40815 0.41723 0.41753 0.42414 0.43330 0.44840 0.45807 0.47826 0.48147 0.48222 0.49433 0.50240 0.50980 0.51432 0.52335 0.53413 0.54226 0.54655 0.55371 0.56705 0.58573 0.59707 0.61340 0.61668 0.64109 0.65419 0.65925 0.67960 0.68385 0.68745 0.74177 0.76617 0.78812 0.79232 0.80678 0.84624 0.86870 0.89046 0.89610 0.91939 0.92279 0.92318 0.93278 0.94255 0.95734 0.97703 1.00818 1.02393 1.04237 1.08218 1.08981 1.10725 1.16310 1.18659 1.19992 1.22066 1.24342 1.27256 1.32488 1.34797 1.38933 1.45218 1.45764 1.49935 1.50920 1.56431 1.70626 22.28144 22.36345 22.50737 22.55861 22.57137 22.58933 22.71518 22.72281 31.37740 31.43150 31.46242 31.48925 31.50439 31.50816 31.53099 31.57453 41.57177 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 26 27 O N N N N N N N N C C C C C C C C H H H H H H H H H H -0.339017 -0.252870 -0.050387 -0.619541 -0.192244 -0.137992 -0.367506 -0.634499 -0.566530 0.280494 -0.002387 0.259738 -0.390887 -0.287277 0.215460 -0.260657 0.192396 0.246948 0.296069 0.280728 0.368948 0.392253 0.312896 0.313191 0.330171 0.306471 0.306032 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 N N N N N N N N C C C C C C C C -0.339017 -0.252870 -0.050387 0.141659 -0.192244 -0.137992 -0.054610 0.008863 0.045973 0.280494 -0.002387 0.259738 -0.143939 0.008792 0.215460 0.020071 0.192396 0.00000 2.00098193e+00 1.14433503e+00 1.05921389e-02 2.78571754e+02 -5.16643999e+00 1.47242873e+02 -1.97869358e-02 2.01065314e-02 6.34354053e+01 -0.0005 0.0004 0.0008 2.9065 3.9530 15.0757 36.9536 64.7138 80.3131 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 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|A|A|A|A|A|A 36.9331 64.7131 80.3027 93.2560 100.6072 133.1033 181.5510 222.1138 225.1221 276.7655 281.7291 318.0450 322.0818 376.8766 385.6042 414.3640 450.0775 453.1063 487.0800 526.4484 537.0997 538.8041 550.2070 606.1943 618.2853 634.9031 647.5844 670.0673 703.9032 704.6923 728.7472 740.0355 754.7159 786.2210 822.0624 840.9990 863.3256 916.5019 970.2205 998.3557 1013.8822 1036.2137 1080.8983 1104.1561 1152.3856 1171.0592 1212.5626 1221.3547 1234.2987 1264.1042 1297.5685 1305.7443 1361.3087 1380.3073 1416.7297 1454.5875 1456.9645 1494.0982 1529.4647 1543.5071 1575.8703 1596.6633 1614.1201 1641.4288 1670.7462 3177.4882 3197.3359 3198.4922 3355.9885 3455.3046 3467.1263 3520.4860 3533.6523 3586.9777 3690.2487 5.5956 4.7746 4.1861 6.0224 5.0590 7.8456 5.4899 6.5212 4.4056 5.5792 5.1658 1.3939 3.4689 2.5234 5.0153 8.0565 1.2391 8.8731 1.3616 1.2831 2.7625 5.5648 3.5900 1.0988 4.7121 7.3874 6.3348 8.1876 1.1903 4.9601 6.7969 2.2714 3.7368 1.6184 6.3637 1.4523 1.5073 4.1428 4.6737 1.3002 4.5459 2.1066 3.1762 1.4830 2.2161 3.6210 1.6631 5.2213 1.1738 3.0316 2.0076 6.3387 4.0571 3.5620 4.5077 2.6941 2.5246 1.9911 2.7830 5.0074 3.5044 5.2864 1.4404 7.2984 1.1784 1.0898 1.0967 1.0984 1.0436 1.0445 1.0717 1.1095 1.0445 1.1059 1.1045 0.0045 0.0118 0.0159 0.0309 0.0302 0.0819 0.1066 0.1896 0.1316 0.2518 0.2416 0.0831 0.2120 0.2112 0.4394 0.8150 0.1479 1.0733 0.1903 0.2095 0.4695 0.9518 0.6403 0.2379 1.0613 1.7545 1.5652 2.1659 0.3475 1.4512 2.1267 0.7329 1.2541 0.5894 2.5338 0.6052 0.6619 2.0502 2.5921 0.7635 2.7533 1.3327 2.1864 1.0653 1.7340 2.9257 1.4407 4.5889 1.0536 2.8542 1.9916 6.3675 4.4297 3.9985 5.3307 3.3584 3.1575 2.6188 3.8356 7.0288 5.1275 7.9403 2.2111 11.5857 1.9381 6.4830 6.6056 6.6205 6.9249 7.3474 7.5903 8.1018 7.6841 8.3836 8.8619 6.1359 0.4481 0.1956 2.1165 12.9623 0.0541 4.6030 0.2102 30.6505 18.9004 0.7729 71.4351 0.6028 24.8595 1.3279 2.3396 168.5701 1.4713 243.7534 100.8525 7.1384 36.0705 4.0274 70.0040 0.2392 1.5382 20.7719 10.8656 203.3378 66.9496 9.2968 39.9536 64.4022 13.9962 1.1282 13.4991 51.2228 55.7504 37.5731 0.0114 8.9792 18.6562 2.2055 22.5832 34.1377 7.5589 27.9903 55.5098 0.7978 2.7423 5.7903 17.3737 88.9066 294.3694 99.9931 65.8959 45.2922 238.4320 191.3944 474.4165 340.3295 43.0736 77.5806 384.7573 45.9130 0.9989 4.5624 0.4539 65.1755 1.5000 47.5033 317.1891 56.0503 5.1470 26.9667 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 0.09 0.00 0.00 0.25 0.00 0.00 0.33 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 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