Gaussian 09 GINC-KIMIK2103 CBGUSER 000152327 EM64L-G09RevD.01 2-Sep-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 114.0843 0 1 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26681.inp" -scrdir="/scratch/" chk=000152327.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 3 8 18 7 19 20 9 5 6 10 11 7 12 13 8 9 14 15 16 17 1.3439 1.364 1.0124 1.4581 1.0191 1.0192 1.3356 1.5324 1.4997 1.0974 1.0974 1.5278 1.098 1.098 1.3566 1.3908 1.0955 1.0952 1.0806 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 7 7 19 1 5 5 5 6 6 10 4 4 4 7 7 12 4 4 8 2 2 2 5 5 14 1 1 6 3 3 6 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 18 18 19 20 20 9 6 10 11 10 11 11 7 12 13 12 13 13 8 9 9 5 14 15 14 15 15 6 16 16 6 17 17 113.8272 118.2949 127.8779 109.3603 109.6951 106.2768 103.1253 112.297 109.7303 109.7025 109.3247 109.0516 106.567 111.1781 109.5772 109.631 109.8887 109.7943 106.666 126.7479 126.9341 106.3181 110.3269 109.3633 108.986 110.2444 110.1078 107.7609 104.9299 121.7211 133.349 111.7996 118.8265 129.3739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 18 3 3 18 18 19 19 19 20 20 20 1 1 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 4 12 12 12 13 13 13 4 4 9 9 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 3 8 8 8 8 7 7 7 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 6 16 6 16 5 14 15 5 14 15 6 17 7 12 13 7 12 13 7 12 13 8 9 8 9 8 9 2 14 15 2 14 15 2 14 15 1 16 1 16 3 17 3 17 0.0169 -179.9785 -0.0276 -179.9796 179.9672 0.0152 176.8707 55.4502 -62.1209 60.683 -60.7375 -178.3086 0.0006 179.9517 178.4322 -59.8993 56.8461 -59.7621 61.9064 178.6518 56.9938 178.6623 -64.5923 90.0026 -89.9943 -32.034 147.969 -148.1872 31.8159 179.1201 -59.9841 58.7833 57.6334 178.5292 -62.7035 -59.3891 61.5067 -179.7259 -179.9718 -0.028 0.0256 179.9694 179.9802 0.0357 -0.0172 -179.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2778 LenP2D= 10030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.81D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00221 0.00339 0.00384 0.01576 0.01817 0.02143 0.02302 0.02467 0.03550 0.03750 0.04063 0.04486 0.04843 0.05246 0.05484 0.05659 0.08379 0.09161 0.09514 0.12287 0.12764 0.12902 0.15652 0.15983 0.16020 0.16192 0.16694 0.21916 0.22053 0.22574 0.24547 0.24928 0.29116 0.29834 0.32235 0.33126 0.33895 0.33913 0.33968 0.33981 0.34059 0.34406 0.35930 0.36213 0.36910 0.42995 0.44420 0.44553 0.45739 0.48844 0.50770 0.54471 0.59896 RFO step: Lambda=-7.02021266D-08. 1 2 3 0.00206145 0.00000274 0.00000000 0.00000233 0.00000014 0.00000014 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 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62403 2.61658 1.92199 2.79108 1.93603 1.93763 2.58654 2.93454 2.85429 2.09325 2.09540 2.91409 2.08937 2.09687 2.65735 2.71150 2.11580 2.09349 2.05627 2.05885 1.97183 2.06893 2.24238 2.00052 1.98389 1.95250 1.80237 1.97463 1.89986 1.89919 1.91715 1.91347 1.85564 1.96355 1.92260 1.90373 1.89894 1.91208 1.86008 2.23181 2.23003 1.82099 1.92946 1.98994 1.88453 1.89493 1.90186 1.86036 1.86348 2.13738 2.28232 1.96610 2.07643 2.24063 0.00222 3.13531 -0.00139 3.13897 -3.13344 0.00693 -2.96866 1.17402 -0.88969 1.03842 -1.10208 3.11739 -0.00223 -3.13728 3.10657 -1.05465 0.98119 -1.04010 1.08186 3.11771 0.97525 3.09721 -1.15013 1.75255 -1.35567 -0.37429 2.80067 -2.40731 0.76765 3.13295 -0.95522 1.06450 0.99757 -3.09060 -1.07087 -1.02961 1.16540 -3.09806 -3.11441 0.02855 -0.00004 -3.14027 3.11588 -0.03301 0.00148 3.13577 -0.00010 0.00008 0.00000 -0.00009 -0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00010 -0.00001 -0.00042 -0.00006 -0.00002 -0.00002 -0.00010 0.00019 0.00000 -0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00002 0.00008 0.00004 -0.00001 -0.00002 -0.00009 -0.00018 0.00028 0.00056 0.00047 0.00019 0.00006 0.00000 0.00005 0.00014 -0.00019 0.00000 0.00001 -0.00014 -0.00014 0.00012 0.00020 -0.00003 0.00001 -0.00012 0.00014 -0.00001 0.00001 0.00010 0.00031 -0.00032 -0.00009 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00009 0.00010 -0.00016 -0.00007 0.00006 -0.00005 -0.00004 -0.00014 -0.00365 -0.00331 -0.00357 -0.00492 -0.00459 -0.00484 0.00020 0.00003 0.00050 0.00055 0.00055 0.00029 0.00034 0.00034 0.00041 0.00046 0.00046 0.00269 0.00221 0.00276 0.00228 0.00286 0.00238 0.00011 0.00002 -0.00021 0.00025 0.00016 -0.00007 0.00015 0.00006 -0.00018 -0.00033 -0.00021 0.00007 0.00018 0.00021 0.00041 -0.00018 0.00001 -0.00017 0.00004 0.00000 -0.00003 -0.00001 -0.00007 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00011 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00008 0.00014 -0.00022 0.00005 -0.00020 0.00002 0.00006 0.00001 0.00002 -0.00005 0.00001 -0.00002 0.00003 0.00009 -0.00001 -0.00009 0.00008 -0.00007 0.00000 -0.00006 -0.00005 0.00011 0.00004 0.00013 -0.00014 0.00014 -0.00012 -0.00007 -0.00014 -0.00003 0.00017 -0.00012 0.00006 0.00006 0.00026 0.00028 -0.00015 0.00001 -0.00017 -0.00002 -0.00083 -0.00114 -0.00104 -0.00072 -0.00102 -0.00093 -0.00029 -0.00019 -0.00025 -0.00010 -0.00016 -0.00021 -0.00006 -0.00013 -0.00019 -0.00004 -0.00011 0.00076 0.00074 0.00072 0.00070 0.00069 0.00067 -0.00018 0.00011 0.00005 -0.00028 0.00002 -0.00005 -0.00028 0.00001 -0.00006 -0.00005 -0.00022 -0.00003 -0.00020 0.00022 0.00012 0.00021 0.00010 -0.00014 0.00014 -0.00001 -0.00045 -0.00007 -0.00008 -0.00002 -0.00011 0.00014 -0.00002 -0.00002 0.00007 0.00003 0.00002 -0.00003 0.00004 0.00012 0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00006 0.00061 0.00027 0.00021 0.00012 0.00001 0.00008 0.00009 -0.00018 -0.00002 0.00004 -0.00005 -0.00016 0.00003 0.00028 -0.00010 0.00000 -0.00019 0.00010 0.00010 0.00005 0.00023 0.00016 -0.00018 -0.00021 -0.00008 -0.00009 -0.00003 0.00012 -0.00012 -0.00003 0.00016 0.00010 0.00021 -0.00009 -0.00004 -0.00021 -0.00016 -0.00448 -0.00445 -0.00460 -0.00564 -0.00561 -0.00577 -0.00008 -0.00016 0.00025 0.00046 0.00039 0.00008 0.00028 0.00021 0.00021 0.00042 0.00035 0.00345 0.00295 0.00348 0.00298 0.00355 0.00305 -0.00006 0.00013 -0.00017 -0.00003 0.00017 -0.00013 -0.00013 0.00007 -0.00023 -0.00038 -0.00043 0.00003 -0.00002 0.00044 0.00052 0.00003 0.00012 2.62389 2.61672 1.92198 2.79063 1.93595 1.93755 2.58651 2.93443 2.85444 2.09323 2.09538 2.91417 2.08939 2.09689 2.65732 2.71154 2.11592 2.09350 2.05627 2.05884 1.97182 2.06888 2.24244 2.00114 1.98416 1.95271 1.80249 1.97464 1.89993 1.89928 1.91697 1.91344 1.85568 1.96349 1.92245 1.90376 1.89922 1.91198 1.86008 2.23162 2.23012 1.82109 1.92951 1.99017 1.88469 1.89475 1.90165 1.86029 1.86340 2.13735 2.28243 1.96597 2.07640 2.24079 0.00233 3.13552 -0.00148 3.13893 -3.13365 0.00677 -2.97314 1.16957 -0.89429 1.03278 -1.10769 3.11163 -0.00231 -3.13744 3.10682 -1.05420 0.98158 -1.04002 1.08214 3.11792 0.97546 3.09763 -1.14978 1.75600 -1.35272 -0.37081 2.80365 -2.40376 0.77070 3.13288 -0.95509 1.06434 0.99755 -3.09043 -1.07100 -1.02974 1.16547 -3.09829 -3.11478 0.02812 -0.00001 -3.14029 3.11632 -0.03249 0.00151 3.13589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000019 0.008599 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397072e-07 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 1 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 9 3 8 18 7 19 20 9 5 6 10 11 7 12 13 8 9 14 15 16 17 1.3886 1.3846 1.0171 1.477 1.0245 1.0253 1.3687 1.5529 1.5104 1.1077 1.1088 1.5421 1.1056 1.1096 1.4062 1.4349 1.1196 1.1078 1.0881 1.0895 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 8 7 7 19 1 5 5 5 6 6 10 4 4 4 7 7 12 4 4 8 2 2 2 5 5 14 1 1 6 3 3 6 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 8 18 18 19 20 20 9 6 10 11 10 11 11 7 12 13 12 13 13 8 9 9 5 14 15 14 15 15 6 16 16 6 17 17 112.9778 118.541 128.479 114.6215 113.6685 111.8701 103.2679 113.1381 108.8538 108.8158 109.8448 109.6335 106.3204 112.5029 110.1571 109.0754 108.8013 109.5542 106.5746 127.873 127.7712 104.3352 110.55 114.015 107.9755 108.5714 108.9687 106.591 106.7698 122.463 130.7671 112.6491 118.9708 128.3789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 18 3 3 18 18 19 19 19 20 20 20 1 1 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 4 4 4 12 12 12 13 13 13 4 4 9 9 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 3 3 8 8 8 8 7 7 7 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 6 16 6 16 5 14 15 5 14 15 6 17 7 12 13 7 12 13 7 12 13 8 9 8 9 8 9 2 14 15 2 14 15 2 14 15 1 16 1 16 3 17 3 0.1274 179.6399 -0.0798 179.85 -179.5328 0.397 -170.0918 67.2663 -50.9755 59.4972 -63.1447 178.6135 -0.128 -179.7532 177.9934 -60.4272 56.2182 -59.5934 61.986 178.6314 55.8778 177.4572 -65.8974 100.4139 -77.6741 -21.4453 160.4667 -137.9289 43.9831 179.5047 -54.7303 60.9916 57.1568 -177.0783 -61.3564 -58.9924 66.7725 -177.5055 -178.4424 1.6359 -0.0022 -179.924 178.527 -1.8913 0.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.824497 0.000000 1.343900 6.881988 0.000000 3.624373 3.809962 3.704211 0.000000 4.431990 2.451161 4.503639 1.532375 0.000000 2.157377 4.968885 2.257885 1.499720 2.518172 0.000000 5.885601 1.458123 5.943039 2.524698 1.527843 3.866192 0.000000 1.364001 5.769885 2.268838 2.554202 3.399982 1.356586 4.767568 0.000000 2.098852 5.788609 1.335631 2.586572 3.428391 1.390835 4.777648 2.198865 0.000000 3.990130 4.104569 4.347232 1.097412 2.165158 2.131371 2.764163 2.738336 3.397498 0.000000 4.233975 4.098547 4.022133 1.097355 2.164761 2.127849 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H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15920 0.83112 0.84815 0.66024 1.03549 0.94790 1.12495 0.20940 0.09479 0.39734 1.15941 0.83098 0.84718 0.78695 0.92970 1.11548 1.01416 0.15410 0.39513 0.28556 1.15994 0.83017 0.90651 0.76595 1.08720 0.85206 0.92815 0.20953 -0.00211 0.27358 1.17421 0.81420 0.72167 0.66059 0.86649 0.93679 0.89386 0.07243 0.23373 0.14180 1.17428 0.81420 0.73001 0.58990 0.85783 0.93082 0.88217 0.04727 0.20524 0.13324 1.17426 0.81403 0.75709 0.31902 0.91597 0.90336 0.83668 -0.12991 -0.18733 0.17822 1.17429 0.81428 0.73383 0.60365 0.84885 0.94386 0.85461 0.08302 0.27216 0.10045 1.17426 0.81419 0.75263 0.49802 0.82413 0.97251 0.85274 0.07621 0.20750 0.21978 1.17427 0.81414 0.76123 0.52490 0.84836 0.96952 0.83575 0.14414 0.21021 0.22896 0.51730 0.27562 0.51724 0.27574 0.51499 0.25469 0.51798 0.28019 0.52442 0.28719 0.52160 0.26119 0.51494 0.20941 0.51872 0.21265 0.49767 0.17442 0.51247 0.22770 0.51092 0.24019 1.0956 0.9858 -0.9831 1.7716 -52.3399 -50.0453 -57.3906 -14.9206 -5.5402 -0.1712 0.9187 3.2133 -4.1320 -14.9206 -5.5402 -0.1712 2.6435 3.8909 0.7484 -12.0069 7.0315 -7.9575 -11.3599 -1.6669 0.1701 -16.8594 -1729.5188 -194.6349 -168.7269 -210.6042 -83.1697 -5.6445 2.8685 -4.7555 -2.8331 -355.3951 -377.9628 -63.5027 -14.0638 -0.8655 -12.1742 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.996035 0.000000 1.388578 6.937631 0.000000 3.715988 3.871341 3.791010 0.000000 4.572482 2.481619 4.554865 1.552892 0.000000 2.240136 5.037989 2.333421 1.510428 2.556602 0.000000 6.039362 1.476976 6.027089 2.573419 1.542072 3.924651 0.000000 1.384635 5.983419 2.312247 2.620437 3.570451 1.406208 4.937404 0.000000 2.161938 5.778000 1.368736 2.644837 3.410438 1.434865 4.806693 2.243972 0.000000 4.078338 4.162371 4.465257 1.107700 2.179499 2.155073 2.805712 2.779556 3.499510 0.000000 4.332221 4.148236 4.152677 1.108838 2.179843 2.153230 2.776197 3.403832 2.881043 1.773929 0.000000 4.465730 2.698013 4.680670 2.194819 1.105645 2.823347 2.167817 3.446549 3.772897 2.531141 3.099455 0.000000 4.639400 2.725853 4.318394 2.183800 1.109613 2.775683 2.180513 3.919885 3.146936 3.092785 2.543547 1.775848 0.000000 6.390328 2.186559 6.215841 2.764285 2.175162 4.170496 1.119632 5.349263 4.897916 3.090553 2.499755 3.086373 2.549023 0.000000 6.278858 2.102059 6.483721 2.816141 2.171605 4.227293 1.107827 5.033682 5.337425 2.593600 3.122465 2.498534 3.090119 1.785832 0.000000 2.172249 6.202173 3.335944 3.066330 3.954651 2.271513 5.167812 1.088131 3.318730 2.830891 3.947544 3.641342 4.526532 5.691654 5.039912 0.000000 3.196612 5.757376 2.122507 3.055582 3.617813 2.277497 4.864360 3.310859 1.089496 4.055784 2.969421 4.185340 3.087261 4.772698 5.560452 4.368739 0.000000 1.017072 7.892067 2.076566 4.680022 5.507028 3.234603 6.974581 2.168913 3.121503 4.938693 5.321590 5.289798 5.589074 7.373021 7.159905 2.604407 4.102967 0.000000 7.941809 1.024501 7.916281 4.671972 3.403011 5.940170 2.119408 6.870236 6.732634 4.821116 4.857046 3.612531 3.715554 2.596972 2.405211 7.013469 6.693703 8.835846 0.000000 7.086347 1.025348 6.849792 4.191754 2.737651 5.195615 2.109194 6.229568 5.693209 4.708920 4.388794 3.032482 2.548845 2.560405 2.990974 6.595617 5.520847 7.993331 1.698101 0.000000 5.1605190 0.6273904 0.6057307 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2767 LenP2D= 9961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.02D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -398.720217047909 -398.757281431150 -0.037064383241 -398.894305835191 -0.137024404041 -398.901233635464 -0.006927800273 -398.914675673230 -0.013442037766 -398.915472234271 -0.000796561041 -398.915552918279 -0.000080684008 -398.915559302949 -0.000006384670 -398.915479958446 0.000079344503 -398.915480013294 -0.000000054849 -398.915480037147 -0.000000023853 -398.915480048532 -0.000000011385 -398.915480049338 -0.000000000806 -398.915480049462 -0.000000000125 -398.915480049468 -0.000000000006 -398.915480049465 0.000000000004 -398.915480049 16 3.977326301827e+02 -1.789874130541e+03 5.627509779980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21045770. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.31028241e-01 3.87853395e-01 -3.86793153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.029527728 0.029234881 0.013915457 0.011641028 0.002473489 0.009198044 -0.028802819 -0.021526346 0.009877835 -0.005856130 -0.001066279 0.000936127 0.003287548 0.002120636 -0.005808963 0.052971824 -0.007577721 -0.024439818 -0.005289454 0.000652605 0.002414359 -0.014616420 0.034490632 0.008293209 0.006125187 -0.035857452 -0.004181759 0.002831656 0.005140124 -0.003198296 0.002043982 -0.004956859 -0.004486490 0.001585202 0.004090552 0.003263611 -0.001396863 -0.005878281 0.003802545 -0.006345577 -0.008595530 -0.014176567 -0.000136600 0.006357592 -0.003686567 0.002841602 0.003850423 -0.001174499 0.003103124 -0.005114195 -0.001955233 -0.003291119 0.002986772 0.001387380 0.012535306 0.005261051 -0.000440455 -0.003703749 -0.006086092 0.010460078 0.052971824 0.013481106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -398.927766569137 -398.927788068378 -0.000021499241 -398.927787895308 0.000000173071 -398.927788195027 -0.000000299719 -398.927788226543 -0.000000031516 -398.927788232828 -0.000000006285 -398.927788232878 -0.000000000051 -398.927788232906 -0.000000000027 -398.927788232908 -0.000000000002 -398.927788233 9 3.969685794034e+02 -1.772803397628e+03 5.547567522816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21044061. IVT= 57790 IEndB= 57790 NGot= 2818572288 MDV= 2798489543 LenX= 2798489543 LenY= 2798476558 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= 6328 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 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 -14.063588 -14.015430 -13.967310 -9.932517 -9.916121 -9.910162 -9.903988 -9.900402 -9.887265 -0.951571 -0.792743 -0.742892 -0.727867 -0.678447 -0.604582 -0.546179 -0.531000 -0.511956 -0.479488 -0.437972 -0.411115 -0.401939 -0.386634 -0.381634 -0.364242 -0.353837 -0.329284 -0.316251 -0.297464 -0.284006 -0.229932 -0.223234 -0.207707 -0.169179 -0.021886 0.026959 0.054663 0.066774 0.093484 0.107123 0.113649 0.127895 0.136187 0.142363 0.150301 0.152796 0.167418 0.172417 0.198206 0.216075 0.218654 0.229056 0.237257 0.244198 0.263902 0.280842 0.291324 0.302938 0.311697 0.322302 0.347840 0.359524 0.372325 0.385720 0.407862 0.422780 0.437085 0.441729 0.450580 0.480781 0.496763 0.508225 0.524438 0.539925 0.546573 0.579627 0.595848 0.616457 0.668803 0.686268 0.688525 0.741222 0.770038 0.830142 0.877036 0.897643 0.936303 0.947759 0.981324 0.984620 1.004023 1.032210 1.045793 1.079346 1.103480 1.125628 1.161108 1.213650 1.240205 1.341879 1.363442 1.441111 1.453685 22.369922 22.538887 22.573259 22.641739 22.673196 22.698315 31.388932 31.472554 31.487344 22.046134 22.049430 22.050135 15.955640 15.960361 15.954453 15.955610 15.957672 15.957827 1.921412 1.763435 1.952903 1.640678 1.583012 1.549961 1.566036 1.442331 1.422271 1.397326 1.163598 1.101316 1.375844 1.406259 1.244402 1.249424 1.315927 1.307838 1.360143 1.298210 1.086818 1.931165 1.473296 1.427394 1.616031 1.902165 1.580829 1.270298 1.150752 1.076265 1.418928 1.088892 1.203960 1.486581 1.243709 1.157052 1.244306 1.362252 1.175015 1.195051 1.502150 1.544562 1.384335 1.774016 1.529241 1.344203 1.482246 1.356061 1.140853 1.163269 1.418184 1.754730 1.866111 2.083103 2.064935 1.858169 1.754217 2.390925 2.431067 2.322296 2.708973 1.925758 2.356509 2.519470 1.897918 1.962304 1.903806 1.968545 1.862178 1.947727 2.260673 2.846474 2.215947 2.241713 2.965276 2.904809 2.928877 2.910463 3.263305 2.754619 2.940628 3.000604 2.501888 2.505517 2.642121 3.161366 2.639878 2.773068 2.880670 2.898105 3.252806 3.226143 3.545469 2.907744 57.411644 57.409049 57.404070 57.398307 57.379863 57.385628 80.091074 80.073572 80.052590 3.969685794034D+02 PT700.200S Sat Sep 2 10:47:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C H H H H H H H H H H H -0.308574 -0.518653 -0.010977 -0.515774 -0.364952 0.418619 -0.429007 -0.391960 -0.511476 0.207076 0.207021 0.230318 0.201825 0.188393 0.217214 0.275650 0.268634 0.327902 0.259828 0.248892 0.00000 -9.91016 -9.90399 -9.90040 -9.88727 -0.95157 -0.79274 -0.74289 -0.72787 -0.67845 -0.60458 -0.54618 -0.53100 -0.51196 -0.47949 -0.43797 -0.41112 -0.40194 -0.38663 -0.38163 -0.36424 -0.35384 -0.32928 -0.31625 -0.29746 -0.28401 -0.22993 -0.22323 -0.20771 -0.16918 -0.02189 0.02696 0.05466 0.06677 0.09348 0.10712 0.11365 0.12790 0.13619 0.14236 0.15030 0.15280 0.16742 0.17242 0.19821 0.21607 0.21865 0.22906 0.23726 0.24420 0.26390 0.28084 0.29132 0.30294 0.31170 0.32230 0.34784 0.35952 0.37233 0.38572 0.40786 0.42278 0.43709 0.44173 0.45058 0.48078 0.49676 0.50822 0.52444 0.53992 0.54657 0.57963 0.59585 0.61646 0.66880 0.68627 0.68853 0.74122 0.77004 0.83014 0.87704 0.89764 0.93630 0.94776 0.98132 0.98462 1.00402 1.03221 1.04579 1.07935 1.10348 1.12563 1.16111 1.21365 1.24020 1.34188 1.36344 1.44111 1.45368 22.36992 22.53889 22.57326 22.64174 22.67320 22.69831 31.38893 31.47255 31.48734 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 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 -14.06359 -14.01543 -13.96731 -9.93252 -9.91612 -9.91016 -9.90399 -9.90040 -9.88727 -0.95157 -0.79274 -0.74289 -0.72787 -0.67845 -0.60458 -0.54618 -0.53100 -0.51196 -0.47949 -0.43797 -0.41112 -0.40194 -0.38663 -0.38163 -0.36424 -0.35384 -0.32928 -0.31625 -0.29746 -0.28401 -0.22993 -0.22323 -0.20771 -0.16918 -0.02189 0.02696 0.05466 0.06677 0.09348 0.10712 0.11365 0.12790 0.13619 0.14236 0.15030 0.15280 0.16742 0.17242 0.19821 0.21607 0.21865 0.22906 0.23726 0.24420 0.26390 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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 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.15926 0.83113 0.84587 0.68572 1.02663 0.93294 1.11667 0.21526 0.11563 0.40135 1.15931 0.83121 0.83199 0.76594 0.93759 1.10020 1.03766 0.18619 0.37945 0.34139 1.16009 0.83006 0.91320 0.80146 1.05461 0.82603 0.93206 0.20857 0.01799 0.29446 1.17425 0.81422 0.72000 0.67740 0.85620 0.93106 0.88954 0.07367 0.22301 0.14759 1.17433 0.81421 0.72910 0.59982 0.84797 0.92342 0.87688 0.04013 0.21801 0.13588 1.17436 0.81413 0.75501 0.37110 0.89860 0.87966 0.82523 -0.11535 -0.17500 0.18124 1.17436 0.81433 0.73176 0.61150 0.83694 0.93170 0.84570 0.07950 0.23947 0.10962 1.17434 0.81426 0.75429 0.50572 0.81519 0.95718 0.83277 0.07686 0.19674 0.22967 1.17437 0.81419 0.76262 0.54025 0.83338 0.95499 0.81790 0.13120 0.19749 0.23446 0.51283 0.28587 0.51161 0.28526 0.51169 0.25743 0.51362 0.29071 0.51441 0.30872 0.51643 0.27768 0.51204 0.21644 0.51404 0.22427 0.49376 0.17789 0.50353 0.22383 0.50272 0.23690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N N N C C C C C C H H H H H H H H H H H -0.330448 -0.570923 -0.038539 -0.506940 -0.359750 0.391032 -0.374864 -0.357026 -0.460856 0.201301 0.203126 0.230886 0.195666 0.176874 0.205899 0.271515 0.261686 0.328346 0.272641 0.260376 0.00000 5.17169642e-01 5.47643749e-01 -4.22905599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3145 1.3920 -1.0749 2.1957 -49.7005 -49.7105 -58.1897 -13.3360 -3.6163 -0.4224 2.8331 2.8230 -5.6561 -13.3360 -3.6163 -0.4224 11.0190 5.3774 -1.0683 -10.1750 19.5380 -3.4357 -8.3497 -1.0155 0.0426 -15.7305 -1692.7437 -202.7756 -175.7002 -159.7438 -35.0631 8.6271 8.6770 4.2912 10.1577 -360.9697 -393.0728 -66.1813 -5.6697 6.4758 -6.8012 0 -398.9277882 5.531E-9 4.17E-5 2.1063378,2.098846,-4.2051837,-9.9149924,-2.6886007,-0.3140175 C01 [X(C6H11N3)] 0.5171696 0.5476437 -0.4229056 @ -0.000067796 -0.000144603 0.000030875 -0.000025179 -0.000008193 -0.000120897 0.000002693 0.000119466 -0.000018225 0.000056364 0.000008167 -0.000013620 -0.000024082 -0.000002487 -0.000013147 -0.000047800 -0.000005500 0.000034299 0.000084531 -0.000013606 0.000107198 0.000092464 0.000063706 -0.000045918 0.000006888 -0.000046257 -0.000002820 -0.000007048 0.000001233 0.000001254 -0.000010398 0.000001187 0.000002014 -0.000016924 0.000002370 0.000006095 0.000002643 -0.000001410 0.000000106 -0.000004126 -0.000003821 -0.000032170 -0.000015707 0.000001774 0.000005735 -0.000012035 0.000005529 0.000008072 -0.000003163 0.000000267 0.000008463 0.000004789 0.000005135 0.000002098 -0.000004284 -0.000015577 0.000023241 -0.000011831 0.000032623 0.000017347 114.0843 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000152327 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 114.0843 0 1 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8617.inp" -scrdir="/scratch/" chk=000152327-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000152327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 1 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 (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| 0.000184 0.000052 0.127085 0.038584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.248889e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 422.1502662339 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.0843 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.996035 0.000000 1.388578 6.937631 0.000000 3.715988 3.871341 3.791011 0.000000 4.572482 2.481619 4.554866 1.552892 0.000000 2.240136 5.037989 2.333421 1.510428 2.556602 0.000000 6.039362 1.476976 6.027089 2.573418 1.542072 3.924652 0.000000 1.384635 5.983419 2.312247 2.620438 3.570451 1.406209 4.937404 0.000000 2.161939 5.778000 1.368736 2.644837 3.410438 1.434864 4.806693 2.243972 0.000000 4.078338 4.162371 4.465258 1.107700 2.179499 2.155074 2.805712 2.779556 3.499509 0.000000 4.332221 4.148236 4.152676 1.108838 2.179843 2.153230 2.776197 3.403832 2.881042 1.773929 0.000000 4.465730 2.698013 4.680670 2.194818 1.105645 2.823347 2.167817 3.446549 3.772896 2.531140 3.099454 0.000000 4.639400 2.725854 4.318394 2.183800 1.109614 2.775683 2.180513 3.919885 3.146935 3.092785 2.543547 1.775849 0.000000 6.390328 2.186559 6.215840 2.764284 2.175162 4.170496 1.119632 5.349262 4.897915 3.090552 2.499754 3.086373 2.549023 0.000000 6.278858 2.102059 6.483721 2.816141 2.171605 4.227293 1.107827 5.033682 5.337425 2.593600 3.122465 2.498534 3.090119 1.785832 0.000000 2.172248 6.202173 3.335944 3.066330 3.954651 2.271513 5.167812 1.088131 3.318730 2.830891 3.947544 3.641341 4.526532 5.691653 5.039912 0.000000 3.196612 5.757377 2.122506 3.055583 3.617813 2.277496 4.864360 3.310859 1.089496 4.055784 2.969421 4.185341 3.087261 4.772698 5.560452 4.368739 0.000000 1.017072 7.892067 2.076566 4.680022 5.507029 3.234603 6.974582 2.168913 3.121503 4.938693 5.321590 5.289798 5.589074 7.373020 7.159905 2.604407 4.102966 0.000000 7.941810 1.024501 7.916281 4.671972 3.403011 5.940170 2.119409 6.870236 6.732634 4.821116 4.857046 3.612532 3.715555 2.596973 2.405212 7.013469 6.693704 8.835847 0.000000 7.086346 1.025348 6.849791 4.191753 2.737650 5.195615 2.109194 6.229567 5.693209 4.708920 4.388793 3.032483 2.548845 2.560405 2.990974 6.595617 5.520847 7.993331 1.698101 0.000000 C6H11N3 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 0 114.0843 AuxInfo=1/0/N:5,4,7,8,9,6,2,1,3/CRV:4.3,5.3,6.3,9.2/rA:20NNN2CCC3CC3C3HHHHHHHHHHH/rB:;s1;;s4;s4;s2s5;s1s6;s3s6;s4;s4;s5;s5;s7;s7;s8;s9;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 5.1605186 0.6273904 0.6057307 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= 2926 NPrTT= 14757 LenC2= 2767 LenP2D= 9961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.02D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -398.750912941574 -398.777373076764 -0.026460135190 -398.901811112531 -0.124438035767 -398.907994955217 -0.006183842686 -398.926805319380 -0.018810364163 -398.927689260232 -0.000883940853 -398.927825196576 -0.000135936344 -398.927835985151 -0.000010788575 -398.927837012277 -0.000001027126 -398.927750778673 0.000086233604 -398.927750845631 -0.000000066957 -398.927750850714 -0.000000005084 -398.927750868594 -0.000000017880 -398.927750870338 -0.000000001744 -398.927750870423 -0.000000000085 -398.927750870438 -0.000000000016 -398.927750870441 -0.000000000002 -398.927750870 17 3.969686807404e+02 -1.772803548901e+03 5.547568510567e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21044249. IVT= 57978 IEndB= 57978 NGot= 2818572288 MDV= 2798489355 LenX= 2798489355 LenY= 2798476370 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571972 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21039531. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.19D+02 6.89D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 5.46D+01 2.28D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.74D-01 4.91D-02. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 4.86D-05 9.35D-04. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 3.46D-09 9.13D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 3.61D-13 6.85D-08. 1 vectors produced by pass 6 Test12= 4.21D-15 1.59D-09 XBig12= 1.80D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.546 -0.766 79.831 7.133 2.913 59.453 156.997 -4.554 155.374 21.026 10.763 97.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT329.800S Sat Sep 2 10:48:51 2017 -14.06359 -14.01543 -13.96731 -9.93252 -9.91612 -9.91016 -9.90398 -9.90040 -9.88726 -0.95157 -0.79274 -0.74289 -0.72786 -0.67844 -0.60458 -0.54618 -0.53100 -0.51195 -0.47949 -0.43797 -0.41111 -0.40194 -0.38663 -0.38163 -0.36424 -0.35384 -0.32928 -0.31625 -0.29746 -0.28401 -0.22993 -0.22323 -0.20770 -0.16918 -0.02188 0.02696 0.05466 0.06677 0.09348 0.10712 0.11365 0.12789 0.13619 0.14236 0.15030 0.15280 0.16742 0.17242 0.19820 0.21607 0.21866 0.22906 0.23726 0.24420 0.26390 0.28085 0.29133 0.30294 0.31170 0.32229 0.34787 0.35952 0.37233 0.38573 0.40788 0.42278 0.43709 0.44173 0.45057 0.48079 0.49678 0.50823 0.52444 0.53994 0.54657 0.57963 0.59586 0.61647 0.66882 0.68626 0.68853 0.74122 0.77004 0.83014 0.87704 0.89765 0.93630 0.94776 0.98132 0.98462 1.00403 1.03221 1.04579 1.07934 1.10348 1.12563 1.16111 1.21365 1.24021 1.34188 1.36345 1.44111 1.45368 22.36993 22.53889 22.57326 22.64174 22.67320 22.69832 31.38893 31.47256 31.48735 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 N N N C C C C C C H H H H H H H H H H H -0.330463 -0.570924 -0.038536 -0.506934 -0.359715 0.391070 -0.374843 -0.357081 -0.460855 0.201291 0.203117 0.230879 0.195658 0.176864 0.205893 0.271537 0.261687 0.328347 0.272636 0.260371 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N C C C C C C -0.002116 -0.037918 -0.038536 -0.102525 0.066823 0.391070 0.007914 -0.085544 -0.199168 0.00000 4.99599367e-01 -6.62793887e-01 2.39349215e-01 1.03546378e+02 -7.65611780e-01 7.98313506e+01 7.13321565e+00 2.91263913e+00 5.94526377e+01 -16.1686 -10.5003 -0.0005 -0.0005 0.0004 2.6435 10.8946 65.9342 84.8836 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 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 5.7129 65.6205 84.8675 115.1207 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