Gaussian 09 GINC-KIMIK2131 CBGUSER 000084149 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.08919999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18263.inp" -scrdir="/scratch/" chk=000084149.chk nprocshared=8 mem=31GB #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 000084149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 12 12 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 12 12 12 13 5 19 10 11 10 11 12 9 11 8 13 14 9 13 9 10 15 16 17 18 1.3975 0.9726 1.228 1.2342 1.4284 1.4417 1.4577 1.3688 1.3864 1.3651 1.3731 1.0115 1.3644 1.3182 1.3695 1.4335 1.0926 1.0943 1.0944 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 11 1 1 9 8 8 13 9 6 6 9 5 5 7 2 2 4 3 3 4 4 4 4 15 15 16 6 6 7 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 19 11 12 12 9 11 11 13 14 14 13 9 10 10 7 8 8 4 8 8 4 5 5 15 16 17 16 17 17 7 18 18 100.7165 125.9431 117.0249 117.032 118.1732 118.1708 123.656 106.8912 126.7721 126.3364 103.8699 104.7238 131.035 124.2405 128.0096 119.7124 112.278 124.9141 123.0785 112.0068 123.0239 122.6232 114.3528 112.1318 109.6353 108.0433 109.2445 109.2906 108.4187 112.2369 121.7726 125.9905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 11 11 1 1 9 9 13 13 14 14 8 8 14 14 13 13 9 9 6 6 10 10 6 6 9 9 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 9 9 13 13 9 9 9 9 10 10 10 10 9 11 2 8 2 8 3 5 3 5 15 16 17 15 16 17 7 8 7 8 3 4 3 4 9 10 9 10 7 18 7 18 5 8 6 18 5 7 5 7 2 4 2 4 -105.3401 74.6585 178.3912 -1.3219 -1.6 178.6869 -176.8419 3.0693 3.1492 -176.9396 -15.5197 -137.0458 104.9823 164.4884 42.9622 -75.0097 2.4785 -177.6017 -177.52 2.3998 -3.6306 176.4578 176.3679 -3.5437 0.1204 -179.5821 179.9324 0.2299 -0.0362 179.9012 -179.8492 0.0882 -179.9284 0.1469 -0.0652 -179.9994 179.8986 -0.1697 -0.3729 179.5588 -0.1932 179.5261 -179.8451 -0.1259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3861 LenP2D= 13806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.51D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00522 0.00763 0.00946 0.01150 0.01394 0.01888 0.01988 0.02049 0.02103 0.02285 0.02336 0.02524 0.04195 0.04645 0.07611 0.07833 0.14285 0.16000 0.16003 0.16074 0.16330 0.21552 0.22727 0.23337 0.24974 0.25010 0.25045 0.25106 0.25261 0.25339 0.27498 0.33788 0.34317 0.34461 0.34726 0.35918 0.37547 0.38563 0.40026 0.43244 0.44248 0.45726 0.47234 0.48103 0.50034 0.51589 0.52094 0.53533 0.58176 0.87166 0.89529 RFO step: Lambda=-1.52016758D-06. 1 2 3 0.00129720 0.00000195 0.00000000 0.00000616 0.00000593 0.00000593 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.69961 1.91837 2.39729 2.40956 2.73452 2.65819 2.80062 2.60237 2.65526 2.64298 2.61607 1.92800 2.62245 2.56767 2.66535 2.72009 2.07860 2.08192 2.08322 2.05394 1.75727 2.19513 2.06412 2.02393 2.10650 2.03127 2.14542 1.86991 2.17604 2.23723 1.80789 1.82246 2.27238 2.18835 2.26922 2.05627 1.95770 2.13188 2.20839 1.94291 2.17611 2.06878 2.03829 1.86924 1.91909 1.92215 1.93227 1.92556 1.89568 1.96682 2.15168 2.16468 3.14061 -0.00379 3.13774 -0.00055 -0.00083 -3.13912 -3.14019 0.00212 -0.00156 3.14075 -0.04484 -2.14542 2.04938 3.09948 0.99890 -1.08948 -0.00202 3.14039 -3.14063 0.00179 0.00080 -3.14147 3.13953 -0.00275 -0.00095 3.14151 -3.14114 0.00132 0.00017 -3.14098 3.14030 -0.00086 3.14105 -0.00133 0.00069 -3.14134 -3.14083 0.00145 -0.00005 -3.14096 0.00191 3.14003 -3.13866 -0.00054 0.00039 -0.00016 -0.00045 -0.00001 0.00017 -0.00002 -0.00011 0.00004 0.00026 0.00001 0.00012 0.00000 0.00003 -0.00010 0.00005 0.00010 0.00000 0.00005 -0.00002 0.00001 0.00004 0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00004 0.00008 -0.00004 0.00015 0.00009 -0.00006 -0.00003 0.00013 0.00002 -0.00015 0.00000 -0.00002 0.00002 -0.00008 0.00015 -0.00007 0.00004 0.00007 0.00003 -0.00009 -0.00001 -0.00004 -0.00005 -0.00002 0.00008 0.00002 0.00005 0.00011 -0.00006 0.00010 -0.00007 0.00000 0.00002 0.00001 0.00003 0.00001 0.00005 0.00004 0.00000 0.00004 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00004 0.00007 -0.00004 -0.00002 -0.00005 -0.00007 -0.00003 -0.00005 -0.00009 0.00009 -0.00011 0.00007 0.00010 -0.00016 -0.00014 -0.00011 -0.00001 0.00046 -0.00016 0.00014 -0.00034 -0.00006 0.00025 -0.00002 -0.00002 -0.00019 -0.00005 0.00014 -0.00003 0.00000 0.00006 0.00001 0.00005 0.00010 -0.00004 -0.00006 -0.00024 0.00008 0.00007 -0.00010 0.00035 -0.00025 0.00020 0.00015 0.00000 -0.00016 0.00000 0.00016 -0.00016 0.00003 -0.00003 -0.00001 -0.00025 0.00043 -0.00019 0.00012 0.00009 0.00029 0.00000 -0.00033 -0.00017 -0.00009 -0.00029 0.00037 -0.00365 0.00098 0.00215 -0.00064 0.00110 -0.00169 -0.00167 -0.00169 -0.00064 -0.00066 -0.00089 -0.00102 -0.00106 -0.00184 -0.00197 -0.00201 0.00386 0.00209 -0.00108 -0.00285 -0.00123 -0.00122 0.00352 0.00353 -0.00002 0.00063 -0.00010 0.00055 0.00074 0.00000 0.00082 0.00008 -0.00060 0.00109 -0.00111 -0.00037 0.00079 -0.00068 0.00018 -0.00129 -0.00227 0.00067 -0.00150 0.00144 0.00073 -0.00023 -0.00035 0.00001 0.00034 -0.00036 -0.00016 -0.00004 0.00084 0.00002 0.00005 0.00000 0.00005 -0.00004 0.00008 0.00015 0.00006 0.00011 -0.00011 0.00001 -0.00001 0.00001 -0.00015 0.00014 -0.00019 0.00011 0.00008 -0.00004 0.00010 -0.00005 0.00027 0.00019 -0.00023 0.00004 0.00040 -0.00009 -0.00030 0.00000 -0.00006 0.00007 -0.00007 0.00018 -0.00010 0.00018 0.00015 -0.00001 -0.00063 0.00038 -0.00006 -0.00012 0.00005 0.00007 0.00478 0.00324 0.00149 0.00007 0.00158 0.00015 0.00151 0.00053 0.00143 0.00045 0.00282 0.00339 0.00338 0.00290 0.00346 0.00345 -0.00100 -0.00027 0.00065 0.00138 -0.00063 0.00029 -0.00221 -0.00129 0.00202 0.00081 0.00079 -0.00041 -0.00226 -0.00084 -0.00097 0.00044 0.00063 -0.00007 0.00143 0.00000 -0.00185 -0.00124 -0.00072 -0.00011 -0.00005 0.00145 -0.00148 0.00002 0.00083 -0.00039 -0.00049 -0.00010 0.00033 0.00010 -0.00033 0.00010 0.00050 -0.00004 0.00031 -0.00001 0.00003 -0.00023 0.00003 0.00029 0.00003 0.00011 -0.00004 0.00002 0.00004 0.00012 -0.00019 0.00007 -0.00040 0.00022 0.00018 -0.00014 0.00045 -0.00031 0.00047 0.00035 -0.00022 -0.00012 0.00040 0.00006 -0.00046 0.00004 -0.00009 0.00006 -0.00032 0.00061 -0.00029 0.00030 0.00025 0.00028 -0.00063 0.00005 -0.00023 -0.00021 -0.00024 0.00044 0.00113 0.00422 0.00364 -0.00058 0.00267 -0.00154 -0.00016 -0.00116 0.00079 -0.00021 0.00193 0.00237 0.00232 0.00105 0.00150 0.00145 0.00287 0.00183 -0.00043 -0.00147 -0.00185 -0.00092 0.00131 0.00225 0.00199 0.00144 0.00069 0.00013 -0.00152 -0.00084 -0.00016 0.00052 0.00003 0.00102 0.00032 -0.00037 -0.00106 -0.00192 -0.00054 -0.00140 -0.00232 0.00212 -0.00298 0.00146 2.70044 1.91798 2.39681 2.40946 2.73485 2.65829 2.80029 2.60246 2.65576 2.64294 2.61638 1.92799 2.62248 2.56744 2.66538 2.72038 2.07862 2.08204 2.08317 2.05396 1.75731 2.19524 2.06394 2.02400 2.10610 2.03149 2.14560 1.86977 2.17649 2.23693 1.80835 1.82280 2.27216 2.18823 2.26962 2.05633 1.95724 2.13192 2.20829 1.94297 2.17579 2.06939 2.03800 1.86954 1.91934 1.92242 1.93164 1.92561 1.89545 1.96661 2.15145 2.16512 -3.14145 0.00043 3.14138 -0.00113 0.00185 -3.14066 -3.14035 0.00097 -0.00077 3.14054 -0.04291 -2.14305 2.05170 3.10054 1.00040 -1.08803 0.00084 -3.14096 -3.14106 0.00032 -0.00105 3.14080 3.14084 -0.00050 0.00105 -3.14024 -3.14045 0.00145 -0.00135 3.14136 3.14014 -0.00033 3.14108 -0.00030 0.00101 3.14148 3.14130 -0.00047 -0.00058 3.14083 -0.00041 -3.14104 3.14155 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000451 0.000090 0.004455 0.001297 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227996e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 12 12 12 13 5 19 10 11 10 11 12 9 11 8 13 14 9 13 9 10 15 16 17 18 1.4286 1.0152 1.2686 1.2751 1.447 1.4067 1.482 1.3771 1.4051 1.3986 1.3844 1.0203 1.3877 1.3588 1.4104 1.4394 1.0999 1.1017 1.1024 1.0869 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 5 10 10 11 1 1 9 8 8 13 9 6 6 9 5 5 7 2 2 4 3 3 4 4 4 4 15 15 16 6 6 7 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 19 11 12 12 9 11 11 13 14 14 13 9 10 10 7 8 8 4 8 8 4 5 5 15 16 17 16 17 17 7 18 18 100.6842 125.7716 118.2656 115.9626 120.6936 116.3829 122.9233 107.138 124.6779 128.184 103.5842 104.419 130.1977 125.3833 130.0165 117.8155 112.1681 122.148 126.5312 111.3206 124.6821 118.5323 116.7856 107.0995 109.9559 110.1309 110.7111 110.3267 108.6144 112.6906 123.2823 124.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 11 11 1 1 9 9 13 13 14 14 8 8 14 14 13 13 9 9 6 6 10 10 6 6 9 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 5 5 10 10 10 10 11 11 11 11 12 12 12 12 12 12 9 9 9 9 11 11 11 11 8 8 8 8 13 13 13 13 9 9 13 13 9 9 9 9 10 10 10 9 11 2 8 2 8 3 5 3 5 15 16 17 15 16 17 7 8 7 8 3 4 3 4 9 10 9 10 7 18 7 18 5 8 6 18 5 7 5 7 2 4 2 -180.0565 -0.217 179.7795 -0.0317 -0.0473 -179.8584 -179.9199 0.1217 -0.0896 179.952 -2.5691 -122.9236 117.4211 177.5873 57.2328 -62.4226 -0.116 -180.0686 -179.9447 0.1027 0.046 180.0071 179.8815 -0.1574 -0.0542 -180.0048 -179.974 0.0754 0.0099 180.0349 179.926 -0.049 179.9692 -0.0761 0.0396 180.0144 180.0437 0.0828 -0.0027 180.0365 0.1092 -180.0898 180.168 -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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.478737 0.000000 2.719296 4.709037 0.000000 3.666860 2.357197 2.353952 0.000000 1.397533 4.082405 2.300038 2.376736 0.000000 4.526148 2.999924 5.376135 3.708056 3.468678 0.000000 2.873560 4.609104 4.753054 4.101624 2.456695 2.234474 0.000000 3.631959 2.341850 4.050260 2.372722 2.368050 1.365133 2.270212 0.000000 2.373438 3.596101 3.555397 2.746046 1.368837 2.165535 1.364374 1.369529 0.000000 4.251182 1.227997 3.676534 1.428446 2.854562 2.547122 3.639285 1.433458 2.477827 0.000000 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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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85914 0.97143 0.93948 1.39451 0.85788 1.13902 0.47984 0.20633 0.33204 1.13245 0.85923 0.97058 0.84595 1.30961 1.05254 1.04287 0.43895 0.20481 0.37738 1.13248 0.85920 0.97358 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-83.5166 -72.0580 4.5372 -0.3121 5.6292 7.2926 -9.3757 2.0830 4.5372 -0.3121 5.6292 50.5883 -27.3522 -0.4390 17.2862 56.8120 2.6514 -2.5538 -6.4684 -16.4689 -1.0295 -1338.0723 -1088.9403 -75.4253 15.4471 -8.3324 61.4897 53.6922 2.6711 -0.7126 -432.4656 -267.1777 -172.4242 -3.2936 0.7099 3.8021 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.582363 0.000000 2.653765 4.754222 0.000000 3.684846 2.378416 2.376068 0.000000 1.428572 4.154900 2.304714 2.394662 0.000000 4.652566 3.097635 5.433155 3.750365 3.519129 0.000000 3.003221 4.739119 4.809152 4.165233 2.505978 2.283396 0.000000 3.711127 2.419740 4.073668 2.383371 2.387149 1.398606 2.322126 0.000000 2.438374 3.711264 3.579537 2.789285 1.377112 2.219882 1.387739 1.410444 0.000000 4.314854 1.268593 3.716032 1.447046 2.886862 2.574237 3.701968 1.439408 2.532273 0.000000 2.408130 3.684702 1.275083 1.406651 1.405104 4.167378 3.771951 2.799784 2.444206 2.540142 0.000000 4.857063 2.833351 2.795466 1.482023 3.731012 5.056363 5.647250 3.760739 4.270089 2.514256 2.449561 0.000000 4.285192 4.398749 5.731881 4.546219 3.516104 1.384366 1.358753 2.239119 2.158190 3.653922 4.554376 5.976879 0.000000 5.646557 3.013914 6.212010 4.282382 4.454165 1.020253 3.266936 2.149594 3.208195 2.919762 4.936975 5.423110 2.168790 0.000000 5.733423 2.289142 3.868923 2.089235 4.482790 5.045470 6.060541 3.920194 4.743236 2.501223 3.350228 1.099945 6.151657 5.204308 0.000000 5.001968 3.616424 2.733067 2.127124 4.041030 5.707554 6.113820 4.393836 4.744393 3.255729 2.715523 1.101707 6.546677 6.119256 1.811290 0.000000 5.046123 3.560550 2.805955 2.129844 4.069447 5.677465 6.114639 4.373810 4.748033 3.224335 2.755988 1.102391 6.529554 6.077126 1.807643 1.790074 0.000000 5.166295 5.276819 6.791749 5.621541 4.541832 2.179273 2.163417 3.281280 3.212261 4.659263 5.631695 7.038072 1.086898 2.613705 7.159342 7.612739 7.592461 0.000000 1.015158 5.823666 1.994204 3.657839 1.899761 5.389945 3.956703 4.284493 3.184515 4.590385 2.256334 4.578868 5.186525 6.345336 5.565786 4.593287 4.652980 6.115885 0.000000 1.1432053 0.8598666 0.4922920 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21612 LenC2= 3851 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.60D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -675.752832396178 -675.296068571096 0.456763825082 -675.749726837261 -0.453658266166 -676.054833593323 -0.305106756062 -676.056442580889 -0.001608987565 -676.061555241491 -0.005112660602 -676.061640824142 -0.000085582651 -676.061702805076 -0.000061980934 -676.061713796918 -0.000010991843 -676.061714562800 -0.000000765882 -676.061768062420 -0.000053499620 -676.061768079514 -0.000000017094 -676.061768229935 -0.000000150421 -676.061768292626 -0.000000062691 -676.061768294614 -0.000000001988 -676.061768294738 -0.000000000125 -676.061768294793 -0.000000000055 -676.061768294811 -0.000000000018 -676.061768295 18 6.741720109645e+02 -3.212323452922e+03 1.047039972339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06932786e+00 8.52861693e-01 -6.17246265e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.002882624 -0.009621091 0.014227084 -0.013150738 0.057275331 0.000428800 -0.028889623 -0.017359565 -0.002637185 0.011490586 -0.002304105 0.005564150 0.006666004 0.005295693 0.002262868 0.019000152 0.017467816 -0.000519788 0.001102456 -0.037381396 -0.000563334 -0.020350693 0.010114080 0.000552650 -0.006094198 -0.017186321 0.002028940 0.011551236 -0.041264682 -0.000049555 0.004977533 0.030547414 0.004455468 -0.012732662 -0.005902166 -0.003869218 0.027633792 0.022357043 -0.000316701 -0.000872610 0.007797991 0.000144763 0.007210735 0.003687094 0.000407324 -0.003311296 -0.003261032 0.002304916 -0.007435300 0.001851278 -0.004632299 0.004798815 -0.001741254 0.000041980 -0.004476814 -0.020372129 -0.019830862 0.057275331 0.015356959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -676.081124578259 -676.081203658586 -0.000079080327 -676.081203370510 0.000000288076 -676.081204051742 -0.000000681232 -676.081204307440 -0.000000255698 -676.081204331116 -0.000000023677 -676.081204331585 -0.000000000469 -676.081204331698 -0.000000000113 -676.081204331726 -0.000000000028 -676.081204331744 -0.000000000018 -676.081204332 10 6.732783176563e+02 -3.189757770582e+03 1.036218808650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 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 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 -18.834880 -18.772066 -18.762995 -14.127492 -14.095489 -14.082550 -14.030036 -10.062758 -10.038045 -10.008517 -9.999659 -9.977318 -9.940094 -1.054483 -0.987247 -0.980535 -0.964522 -0.898735 -0.858358 -0.833302 -0.732820 -0.686344 -0.633087 -0.620225 -0.600507 -0.566817 -0.554972 -0.494142 -0.471653 -0.465173 -0.444506 -0.426598 -0.424717 -0.408510 -0.400410 -0.384371 -0.367645 -0.362372 -0.358967 -0.335958 -0.293254 -0.268130 -0.262529 -0.260082 -0.250931 -0.234027 -0.204759 -0.090544 -0.049944 -0.028119 -0.022344 0.032480 0.055421 0.062118 0.067361 0.087963 0.098051 0.115013 0.121819 0.134693 0.153801 0.164493 0.167698 0.190356 0.193240 0.207850 0.217838 0.231465 0.244555 0.250893 0.264215 0.270196 0.276479 0.294732 0.316627 0.318619 0.319170 0.339316 0.349736 0.360931 0.383477 0.395059 0.415949 0.420911 0.435491 0.441076 0.458334 0.494874 0.505885 0.506476 0.535366 0.556187 0.564795 0.574792 0.586575 0.615372 0.653853 0.675996 0.689829 0.716434 0.733226 0.759303 0.770192 0.770441 0.800276 0.806469 0.828912 0.838348 0.848423 0.879965 0.913184 0.936942 0.949462 0.971113 1.014238 1.042640 1.054418 1.063640 1.107921 1.135843 1.175337 1.205021 1.362683 1.378078 1.401612 1.469030 1.644695 1.679452 1.699555 22.278094 22.367458 22.450165 22.538680 22.561242 22.653196 31.415871 31.431841 31.459532 31.516368 41.461105 41.519464 41.544176 29.117792 29.118032 29.117603 22.044681 22.044480 22.045785 22.047095 15.958022 15.957008 15.953142 15.955643 15.952311 15.957009 2.271549 2.124803 2.230155 2.553370 2.245868 2.253102 2.172174 1.968176 1.663455 1.854639 1.744163 1.822852 1.533067 1.863774 1.798537 1.217060 1.829456 1.707281 1.560550 1.204111 1.437716 2.403911 2.021474 2.047927 1.374417 1.954034 1.825594 1.855601 2.339743 1.833531 2.069583 1.995521 2.388845 2.204514 2.016041 2.249705 2.111239 3.144503 1.437303 2.059601 2.360793 1.690399 1.726333 1.852706 1.804721 2.120102 2.226774 1.911006 0.925103 1.396174 1.628105 1.329717 1.758396 1.562947 1.942532 1.284392 1.908051 2.233414 1.382378 1.316123 2.165028 1.362153 2.014675 1.937188 1.839004 2.805568 1.371457 2.680727 2.125746 2.767922 3.069944 1.494959 2.338413 2.423673 1.989947 3.269458 2.526122 3.322204 2.267111 2.141738 2.147134 2.004325 2.328031 2.528787 2.300500 2.612658 2.292597 2.672238 2.591258 2.672950 2.923613 2.867768 2.508651 2.765697 2.883925 2.696835 2.685130 2.818212 2.740680 2.636648 2.796944 2.894431 2.690764 2.870853 2.568620 2.695369 2.579958 2.863404 3.024965 3.974157 3.792588 4.029101 4.179170 5.178975 5.033198 5.107422 57.404940 57.402552 57.397124 57.397773 57.398433 57.392177 80.072520 80.071871 80.073593 80.068743 105.847498 105.844639 105.842854 6.732783176563D+02 PT1138.800S 2017-06-14T21:34:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C H H H H H H -0.312185 -0.234382 -0.221444 -0.220230 -0.113330 -0.344467 -0.015608 0.092147 0.087823 0.166795 0.200191 -0.612700 -0.236814 0.339834 0.269635 0.259189 0.249502 0.271380 0.374665 0.00000 -14.08255 -14.03004 -10.06276 -10.03804 -10.00852 -9.99966 -9.97732 -9.94009 -1.05448 -0.98725 -0.98054 -0.96452 -0.89873 -0.85836 -0.83330 -0.73282 -0.68634 -0.63309 -0.62023 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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 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 -18.83488 -18.77207 -18.76299 -14.12749 -14.09549 -14.08255 -14.03004 -10.06276 -10.03804 -10.00852 -9.99966 -9.97732 -9.94009 -1.05448 -0.98725 -0.98054 -0.96452 -0.89873 -0.85836 -0.83330 -0.73282 -0.68634 -0.63309 -0.62023 -0.60051 -0.56682 -0.55497 -0.49414 -0.47165 -0.46517 -0.44451 -0.42660 -0.42472 -0.40851 -0.40041 -0.38437 -0.36764 -0.36237 -0.35897 -0.33596 -0.29325 -0.26813 -0.26253 -0.26008 -0.25093 -0.23403 -0.20476 -0.09054 -0.04994 -0.02812 -0.02234 0.03248 0.05542 0.06212 0.06736 0.08796 0.09805 0.11501 0.12182 0.13469 0.15380 0.16449 0.16770 0.19036 0.19324 0.20785 0.21784 0.23146 0.24456 0.25089 0.26422 0.27020 0.27648 0.29473 0.31663 0.31862 0.31917 0.33932 0.34974 0.36093 0.38348 0.39506 0.41595 0.42091 0.43549 0.44108 0.45833 0.49487 0.50589 0.50648 0.53537 0.55619 0.56480 0.57479 0.58657 0.61537 0.65385 0.67600 0.68983 0.71643 0.73323 0.75930 0.77019 0.77044 0.80028 0.80647 0.82891 0.83835 0.84842 0.87996 0.91318 0.93694 0.94946 0.97111 1.01424 1.04264 1.05442 1.06364 1.10792 1.13584 1.17534 1.20502 1.36268 1.37808 1.40161 1.46903 1.64469 1.67945 1.69956 22.27809 22.36746 22.45016 22.53868 22.56124 22.65320 31.41587 31.43184 31.45953 31.51637 41.46111 41.51946 41.54418 0.58056 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13257 0.85909 0.97099 0.94800 1.14582 0.82485 1.39124 0.32064 0.21466 0.53620 1.13253 0.85916 0.97384 0.86570 1.29761 1.02382 1.05029 0.44437 0.22372 0.38907 1.13253 0.85919 0.97033 0.87439 1.12216 1.15946 1.09461 0.32487 0.35958 0.41666 1.15925 0.83101 0.82777 0.71438 0.97755 0.94890 1.14199 0.11820 0.05541 0.43402 1.15919 0.83101 0.83539 0.68732 0.99854 0.85336 1.20467 0.08234 0.07512 0.39095 1.15917 0.83108 0.83564 0.72619 0.97411 1.01838 1.12365 0.10723 0.15968 0.43646 1.15986 0.83022 0.89582 0.76254 0.90435 1.09985 0.89193 -0.00122 0.20540 0.29402 1.17415 0.81416 0.74733 0.34793 0.84359 0.88871 0.91991 -0.06618 -0.03326 0.24203 1.17422 0.81415 0.76628 0.29988 0.85739 0.89324 0.86404 -0.06417 0.09520 0.19724 1.17447 0.81405 0.78561 0.19850 0.87207 0.85800 0.78087 0.12742 0.05948 0.16655 1.17436 0.81446 0.78639 0.11673 0.84304 0.85795 0.82789 0.04858 0.08746 0.16485 1.17424 0.81435 0.73635 0.70701 0.76387 0.96016 0.96861 0.07285 0.17878 0.21714 1.17441 0.81422 0.78049 0.43082 0.95284 0.80181 0.81012 0.11413 0.11373 0.20661 0.48150 0.17411 0.50296 0.22524 0.50789 0.23704 0.50806 0.23786 0.50897 0.21715 0.45908 0.15446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C H H H H H H -0.344057 -0.260122 -0.313776 -0.208487 -0.117880 -0.371576 -0.042758 0.121645 0.102531 0.162999 0.278300 -0.593350 -0.199159 0.344387 0.271796 0.255075 0.254081 0.273883 0.386467 0.00000 7.04883828e-01 9.67883062e-01 8.02178475e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7916 2.4601 0.2039 3.0502 -64.3431 -84.2226 -74.5134 9.4149 0.6630 -0.8145 10.0166 -9.8629 -0.1537 9.4149 0.6630 -0.8145 41.7872 -28.7424 11.1881 3.7627 53.8827 7.8798 -5.7655 -1.8382 2.7621 0.6958 -1348.0526 -1109.0903 -82.8155 19.8921 -4.9807 104.6661 -37.0114 -4.1836 -37.9938 -429.8883 -276.1151 -195.2460 -14.7537 5.7186 0.0824 0 -676.0812043 6.242E-9 1.817E-4 7.4471038,-7.3328127,-0.1142911,6.9997636,0.4929,-0.605596 C01 [X(C6H6N4O3)] 0.7048838 0.9678831 0.0802178 @ -0.000118568 -0.000410515 0.000003150 0.000067931 -0.000460025 0.000183923 -0.000052909 0.000079192 0.000030913 -0.000226903 -0.000123578 0.000066757 0.000149603 0.000400316 0.000009056 -0.000161401 0.000198591 0.000086416 0.000021503 0.000293344 -0.000134902 0.000216297 -0.000096100 0.000031390 -0.000096231 -0.000261542 0.000135084 -0.000034760 0.000646822 -0.000409146 -0.000221124 -0.000031316 -0.000017083 0.000234561 -0.000049907 -0.000118467 0.000120685 -0.000280632 0.000032798 0.000061761 -0.000021668 -0.000003777 -0.000040888 0.000005262 0.000036318 -0.000052001 0.000063087 0.000061662 -0.000029447 -0.000022065 0.000051382 0.000005643 0.000044568 -0.000002219 0.000156247 0.000026165 -0.000043255 176.08919999999995 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000084149 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08919999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11430.inp" -scrdir="/scratch/" chk=000084149-Freq.chk nprocshared=8 mem=31GB #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 000084149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 14 14 12 12 12 12 12 12 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000658 0.000179 0.082613 0.021295 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.116758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 804.1794298303 142 336 142 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.582362 0.000000 2.653765 4.754222 0.000000 3.684845 2.378416 2.376068 0.000000 1.428572 4.154899 2.304713 2.394662 0.000000 4.652566 3.097636 5.433156 3.750366 3.519129 0.000000 3.003221 4.739119 4.809152 4.165234 2.505979 2.283396 0.000000 3.711127 2.419741 4.073668 2.383371 2.387149 1.398606 2.322126 0.000000 2.438373 3.711264 3.579537 2.789285 1.377112 2.219883 1.387739 1.410444 0.000000 4.314854 1.268593 3.716032 1.447046 2.886862 2.574237 3.701968 1.439409 2.532272 0.000000 2.408130 3.684701 1.275083 1.406650 1.405104 4.167378 3.771952 2.799784 2.444206 2.540142 0.000000 4.857063 2.833350 2.795466 1.482023 3.731012 5.056364 5.647251 3.760739 4.270090 2.514256 2.449561 0.000000 4.285192 4.398750 5.731881 4.546219 3.516104 1.384366 1.358753 2.239119 2.158191 3.653922 4.554376 5.976879 0.000000 5.646556 3.013914 6.212010 4.282382 4.454164 1.020253 3.266936 2.149594 3.208195 2.919762 4.936975 5.423110 2.168790 0.000000 5.733423 2.289142 3.868923 2.089235 4.482790 5.045471 6.060542 3.920195 4.743236 2.501223 3.350228 1.099945 6.151658 5.204308 0.000000 5.001968 3.616424 2.733067 2.127124 4.041030 5.707554 6.113820 4.393837 4.744392 3.255729 2.715522 1.101707 6.546677 6.119256 1.811290 0.000000 5.046123 3.560549 2.805955 2.129844 4.069446 5.677465 6.114639 4.373810 4.748033 3.224334 2.755987 1.102391 6.529554 6.077126 1.807643 1.790074 0.000000 5.166295 5.276819 6.791748 5.621541 4.541832 2.179272 2.163417 3.281280 3.212261 4.659263 5.631695 7.038072 1.086897 2.613704 7.159342 7.612739 7.592460 0.000000 1.015157 5.823666 1.994204 3.657839 1.899761 5.389945 3.956703 4.284493 3.184515 4.590385 2.256335 4.578869 5.186525 6.345336 5.565787 4.593287 4.652980 6.115885 0.000000 C6H6N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08919999999995 AuxInfo=1/0/N:12,13,8,9,10,11,6,7,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,8.2,11.1,12.1/rA:19OO1O1NNNN2C3C3C3C3CC3HHHHHH/rB:;;;s1;;;s6;s5s7s8;s2s4s8;s3s4s5;s4;s6s7;s6;s12;s12;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.1432053 0.8598665 0.4922920 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= 4095 NPrTT= 21612 LenC2= 3851 LenP2D= 13728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.60D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -675.775564481518 -675.193165514354 0.582398967165 -675.681133027130 -0.487967512776 -676.076542654526 -0.395409627396 -676.074131515798 0.002411138729 -676.078961846791 -0.004830330994 -676.081124650623 -0.002162803831 -676.081136575508 -0.000011924886 -676.081148376368 -0.000011800860 -676.081186346870 -0.000037970502 -676.081185358339 0.000000988531 -676.081186647659 -0.000001289320 -676.081186608618 0.000000039041 -676.081186657870 -0.000000049252 -676.081186660658 -0.000000002788 -676.081186660687 -0.000000000029 -676.081186660694 -0.000000000007 -676.081186661 17 6.732783626285e+02 -3.189757828397e+03 1.036218849277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 4160749568 MDV= 4109121488 LenX= 4109121488 LenY= 4109100883 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014670. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 3.91D+02 1.45D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.81D+02 2.63D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 1.08D+00 2.09D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 1.19D-03 3.93D-03. 48 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 2.68D-07 6.30D-05. 16 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 3.09D-11 7.76D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 4.88D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.168 -1.421 124.424 -0.107 -0.075 44.966 266.753 -0.661 311.261 -0.172 -0.142 67.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT478.800S 2017-06-14T21:35:26.000+02:00 -18.83488 -18.77207 -18.76299 -14.12750 -14.09549 -14.08254 -14.03003 -10.06276 -10.03804 -10.00851 -9.99966 -9.97732 -9.94009 -1.05448 -0.98725 -0.98053 -0.96452 -0.89873 -0.85836 -0.83330 -0.73282 -0.68634 -0.63309 -0.62023 -0.60051 -0.56681 -0.55497 -0.49414 -0.47165 -0.46517 -0.44450 -0.42660 -0.42472 -0.40851 -0.40041 -0.38437 -0.36765 -0.36237 -0.35897 -0.33596 -0.29326 -0.26813 -0.26253 -0.26008 -0.25093 -0.23403 -0.20476 -0.09054 -0.04994 -0.02812 -0.02234 0.03248 0.05542 0.06212 0.06736 0.08796 0.09806 0.11502 0.12182 0.13469 0.15381 0.16452 0.16771 0.19036 0.19328 0.20785 0.21785 0.23147 0.24456 0.25091 0.26422 0.27025 0.27651 0.29472 0.31661 0.31863 0.31916 0.33930 0.34973 0.36092 0.38348 0.39508 0.41597 0.42091 0.43550 0.44109 0.45833 0.49487 0.50589 0.50649 0.53537 0.55619 0.56480 0.57480 0.58656 0.61537 0.65384 0.67598 0.68983 0.71646 0.73322 0.75930 0.77021 0.77044 0.80027 0.80647 0.82894 0.83836 0.84841 0.87997 0.91319 0.93695 0.94947 0.97111 1.01424 1.04267 1.05444 1.06365 1.10795 1.13587 1.17534 1.20503 1.36273 1.37808 1.40161 1.46900 1.64470 1.67947 1.69956 22.27810 22.36746 22.45017 22.53868 22.56124 22.65320 31.41587 31.43184 31.45954 31.51637 41.46110 41.51946 41.54418 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C H H H H H H -0.344063 -0.260172 -0.313781 -0.208532 -0.117885 -0.371556 -0.042784 0.121575 0.102596 0.163143 0.278298 -0.593294 -0.199211 0.344393 0.271778 0.255058 0.254058 0.273904 0.386475 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N N C C C C C C 0.042413 -0.260172 -0.313781 -0.208532 -0.117885 -0.027163 -0.042784 0.121575 0.102596 0.163143 0.278298 0.187600 0.074693 0.00000 7.56319596e-01 -9.31670514e-01 -2.11493263e-03 1.40167987e+02 -1.42145616e+00 1.24424365e+02 -1.07150161e-01 -7.50756173e-02 4.49658674e+01 -10.4958 -3.4526 -0.0008 -0.0006 0.0004 1.1399 84.0312 96.5740 124.8129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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