Gaussian 09 GINC-KIMIK2132 CBGUSER 000081289 EM64L-G09RevD.01 11-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 170.10449999999997 0 1 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6535.inp" -scrdir="/scratch/" chk=000081289.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 000081289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 4 8 13 7 11 7 8 10 9 14 11 15 12 16 12 17 18 19 20 1.253 1.2531 1.3473 1.3644 1.4439 1.3447 1.4236 1.4434 1.3662 1.389 1.4071 1.0818 1.4122 1.0823 1.4089 1.081 1.4307 1.0905 1.0928 1.0928 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 3 1 1 2 7 7 8 4 4 6 3 3 6 7 7 11 6 6 12 5 5 9 10 10 11 3 3 3 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 13 7 2 11 11 8 10 10 6 9 9 6 14 14 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 114.7414 119.352 125.9066 104.6719 122.3178 118.8413 118.8409 107.0543 127.277 125.6687 109.0721 130.379 120.5489 104.4603 122.513 133.0267 113.5564 121.7381 124.7054 110.9351 125.8609 123.2039 118.1563 118.0727 123.771 123.9116 115.7913 120.2971 108.3242 108.3158 109.57 110.6367 109.9806 109.9725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 13 13 4 4 4 8 8 8 3 3 1 1 2 2 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 7 7 15 15 6 6 16 16 5 5 9 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 8 8 8 8 13 13 13 13 13 13 7 7 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 7 7 6 14 6 14 18 19 20 18 19 20 6 9 9 12 9 12 4 9 4 9 3 14 3 14 12 16 12 16 11 15 11 15 5 12 5 12 11 17 11 17 10 17 10 17 -0.0348 179.9653 0.0341 -179.992 -179.966 0.0079 -60.0224 60.0246 179.9937 119.9777 -119.9753 -0.0062 0.0206 -179.9764 -179.9352 -0.0014 0.0473 179.9811 -0.0012 179.9962 -179.9947 0.0026 -0.0185 -179.9884 179.9751 0.0052 0.002 179.9961 -179.9904 0.0037 179.9906 -0.0194 -0.006 179.984 179.9351 0.0054 -0.0546 -179.9843 -0.0028 -179.9901 -179.9971 0.0156 -179.9307 0.0561 -0.0009 179.9859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 4278 NPrTT= 22449 LenC2= 3953 LenP2D= 14079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.62D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01111 0.01380 0.01639 0.01695 0.01791 0.01845 0.01907 0.01959 0.01980 0.02057 0.02103 0.02166 0.02221 0.02388 0.07701 0.07729 0.09781 0.14990 0.15646 0.16000 0.16000 0.16047 0.16103 0.16225 0.19047 0.21179 0.23922 0.24766 0.24932 0.25001 0.25098 0.25990 0.32483 0.34478 0.34489 0.34530 0.34771 0.34988 0.35721 0.35780 0.36187 0.39410 0.40028 0.40566 0.41156 0.41886 0.43622 0.44609 0.48649 0.50151 0.53668 0.57949 0.77325 0.81988 RFO step: Lambda=-1.28632206D-06. 1 2 0.00044947 0.00000019 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.44431 2.44246 2.61498 2.61301 2.77312 2.62121 2.80246 2.75181 2.67207 2.70052 2.68155 2.05341 2.64386 2.06422 2.63377 2.06829 2.71741 2.06423 2.08207 2.08207 2.07942 1.99686 2.06347 2.22286 1.79908 2.15974 2.05752 2.06593 1.82552 2.09726 2.36041 1.94868 2.21829 2.11622 1.85464 2.12902 2.29952 2.02977 2.13976 2.11366 2.07051 2.11082 2.10186 2.06293 2.05947 2.16079 2.09183 2.12790 2.06345 1.91340 1.91341 1.90988 1.89900 1.91405 1.91405 0.00018 -3.14148 -0.00017 3.14152 3.14151 0.00001 -1.04178 1.04175 3.14158 2.09973 -2.09993 -0.00009 -0.00013 3.14152 -3.14149 0.00009 0.00013 -3.14147 0.00003 3.14158 -3.14156 -0.00002 0.00007 3.14156 -3.14152 -0.00003 0.00001 3.14159 -3.14158 -0.00001 3.14154 -0.00001 0.00000 -3.14155 -3.14159 0.00001 -0.00003 3.14157 0.00000 3.14159 -3.14157 0.00001 3.14159 0.00000 -0.00001 3.14159 -0.00021 -0.00025 0.00027 0.00001 -0.00013 -0.00018 -0.00008 0.00009 -0.00007 0.00002 0.00016 0.00011 -0.00006 0.00001 0.00007 -0.00007 -0.00017 0.00005 0.00002 0.00002 0.00007 0.00025 -0.00022 -0.00003 -0.00023 0.00000 -0.00004 0.00004 0.00013 0.00006 -0.00020 0.00009 0.00000 -0.00009 -0.00025 0.00021 0.00003 0.00003 -0.00008 0.00004 -0.00014 0.00012 0.00002 0.00003 0.00000 -0.00003 0.00016 -0.00010 -0.00006 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00019 0.00023 -0.00014 -0.00017 -0.00007 0.00020 -0.00012 0.00009 0.00008 0.00009 0.00008 0.00001 0.00010 -0.00005 -0.00014 0.00006 0.00004 0.00004 0.00003 0.00072 -0.00050 -0.00023 -0.00064 0.00009 -0.00007 0.00000 -0.00004 0.00026 -0.00021 0.00043 -0.00009 -0.00034 -0.00047 0.00041 0.00006 0.00018 -0.00013 -0.00005 -0.00017 0.00025 -0.00008 0.00001 -0.00001 -0.00001 0.00007 -0.00007 -0.00001 0.00007 0.00008 -0.00026 0.00004 0.00004 0.00004 0.00004 0.00003 -0.00004 -0.00002 -0.00002 0.00000 -0.00006 0.00008 0.00001 -0.00008 0.00006 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00031 -0.00040 0.00070 -0.00023 -0.00013 -0.00015 -0.00020 -0.00009 0.00006 -0.00004 0.00031 0.00017 -0.00014 -0.00002 0.00015 -0.00018 -0.00033 0.00009 0.00002 0.00001 0.00017 0.00000 -0.00022 0.00021 0.00011 -0.00012 -0.00001 0.00013 0.00053 0.00017 -0.00070 -0.00034 0.00027 0.00007 -0.00030 0.00050 -0.00020 -0.00008 -0.00036 0.00044 -0.00057 0.00045 0.00012 0.00016 0.00009 -0.00025 0.00066 -0.00046 -0.00020 -0.00003 -0.00007 0.00025 0.00005 -0.00010 -0.00010 -0.00047 -0.00029 0.00043 0.00022 0.00023 0.00002 -0.00008 -0.00009 -0.00010 0.00012 0.00012 0.00011 0.00032 0.00021 -0.00001 -0.00004 -0.00005 -0.00007 -0.00009 0.00002 -0.00009 0.00001 -0.00019 0.00005 -0.00019 0.00006 -0.00003 0.00001 -0.00004 0.00001 0.00014 0.00005 0.00002 -0.00007 -0.00005 -0.00003 0.00003 0.00005 0.00002 0.00005 -0.00003 0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00033 -0.00039 0.00051 0.00000 -0.00027 -0.00032 -0.00026 0.00012 -0.00006 0.00005 0.00039 0.00026 -0.00006 -0.00001 0.00025 -0.00023 -0.00047 0.00014 0.00005 0.00005 0.00020 0.00073 -0.00071 -0.00002 -0.00053 -0.00003 -0.00008 0.00011 0.00048 0.00043 -0.00091 0.00009 0.00018 -0.00027 -0.00077 0.00091 -0.00014 0.00010 -0.00050 0.00040 -0.00074 0.00070 0.00004 0.00017 0.00008 -0.00026 0.00074 -0.00053 -0.00021 0.00004 0.00000 0.00000 0.00009 -0.00006 -0.00006 -0.00042 -0.00026 0.00039 0.00019 0.00021 0.00002 -0.00014 -0.00001 -0.00009 0.00004 0.00017 0.00010 0.00029 0.00019 -0.00003 -0.00004 -0.00004 -0.00005 -0.00008 0.00002 -0.00008 0.00002 -0.00018 0.00005 -0.00017 0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00013 0.00005 0.00001 -0.00006 -0.00004 -0.00003 0.00004 0.00005 0.00001 0.00004 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00001 2.44397 2.44207 2.61549 2.61300 2.77285 2.62090 2.80219 2.75192 2.67201 2.70057 2.68195 2.05367 2.64380 2.06421 2.63402 2.06806 2.71695 2.06438 2.08212 2.08212 2.07962 1.99758 2.06275 2.22285 1.79855 2.15971 2.05744 2.06604 1.82600 2.09768 2.35950 1.94877 2.21846 2.11596 1.85387 2.12994 2.29938 2.02987 2.13926 2.11405 2.06977 2.11151 2.10190 2.06310 2.05956 2.16053 2.09257 2.12737 2.06324 1.91343 1.91341 1.90988 1.89908 1.91399 1.91399 -0.00024 3.14144 0.00022 -3.14147 -3.14147 0.00002 -1.04192 1.04174 3.14149 2.09977 -2.09975 0.00000 0.00017 -3.14148 -3.14152 0.00005 0.00009 -3.14152 -0.00005 -3.14159 3.14154 0.00000 -0.00010 -3.14157 3.14150 0.00003 -0.00001 -3.14159 3.14157 0.00000 -3.14152 0.00004 0.00002 3.14157 3.14156 -0.00002 0.00000 -3.14157 0.00001 -3.14156 3.14159 0.00001 -3.14157 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000269 0.000088 0.001888 0.000450 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.119213e-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 1 2 3 3 3 4 5 6 6 6 7 8 9 9 10 10 11 12 13 13 13 5 5 4 8 13 7 11 7 8 10 9 14 11 15 12 16 12 17 18 19 20 1.2935 1.2925 1.3838 1.3827 1.4675 1.3871 1.483 1.4562 1.414 1.4291 1.419 1.0866 1.3991 1.0923 1.3937 1.0945 1.438 1.0923 1.1018 1.1018 1.1004 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 8 3 1 1 2 7 7 8 4 4 6 3 3 6 7 7 11 6 6 12 5 5 9 10 10 11 3 3 3 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 8 13 13 7 2 11 11 8 10 10 6 9 9 6 14 14 11 15 15 12 16 16 9 12 12 11 17 17 18 19 20 19 20 20 114.4115 118.2279 127.3606 103.0797 123.7439 117.8873 118.3688 104.5946 120.1639 135.2415 111.6509 127.0984 121.2506 106.2633 121.984 131.7527 116.297 122.5993 121.1037 118.6313 120.941 120.4277 118.197 117.9991 123.8039 119.8532 121.9198 118.227 109.6296 109.6302 109.4282 108.8044 109.667 109.6672 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 13 4 4 13 13 4 4 4 8 8 8 3 3 1 1 2 2 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 7 7 15 15 6 6 16 16 5 5 9 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 8 8 8 8 13 13 13 13 13 13 7 7 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 7 7 6 14 6 14 18 19 20 18 19 20 6 9 9 12 9 12 4 9 4 9 3 14 3 14 12 16 12 16 11 15 11 15 5 12 5 12 11 17 11 17 10 17 10 0.0104 180.0062 -0.0095 -180.0043 -180.0049 0.0003 -59.6897 59.6878 179.9994 120.3055 -120.317 -0.0054 -0.0072 -180.0042 -179.9942 0.0054 0.0077 -179.9928 0.0019 -180.0008 180.0018 -0.0009 0.0043 -180.0016 180.0044 -0.0015 0.0008 -180.0003 180.0007 -0.0004 -180.003 -0.0008 0.0002 180.0023 180.0001 0.0006 -0.002 -180.0015 0.0 -180.0003 180.0011 0.0008 -180.0002 0.0 -0.0007 -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 0 170.10449999999997 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.195243 0.000000 6.695409 6.218199 0.000000 5.966323 5.142911 1.347256 0.000000 1.253036 1.253061 5.779258 4.907338 0.000000 4.819558 4.894414 2.158479 2.271601 4.127460 0.000000 4.664523 4.097150 2.131009 1.344747 3.671508 1.443386 0.000000 6.184912 6.168700 1.364423 2.283732 5.474076 1.366179 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13266 0.85890 0.98437 0.91887 1.15242 1.12918 1.04328 0.32040 0.30207 0.36486 1.13266 0.85890 0.98401 0.91989 1.35158 0.92546 1.04858 0.43163 0.18893 0.36533 1.15929 0.83095 0.85389 0.63000 0.99352 0.97900 1.08970 0.04661 0.08621 0.38232 1.15988 0.83010 0.89745 0.80435 0.86833 1.07456 0.93718 -0.02922 0.20354 0.28671 1.15952 0.83050 0.89773 0.58414 1.02587 0.96569 0.98099 0.16306 0.05433 0.30581 1.17423 0.81381 0.76111 0.38219 0.93498 0.92958 0.81260 -0.12218 -0.21519 0.21897 1.17425 0.81386 0.76767 0.33751 0.91604 0.89067 0.83520 -0.03606 0.02782 0.22167 1.17424 0.81412 0.75362 0.50154 0.94723 0.85002 0.85215 0.10659 0.11911 0.23591 1.17435 0.81403 0.75483 0.57803 0.91253 0.96963 0.73929 0.13474 0.17005 0.20004 1.17433 0.81406 0.74967 0.55945 0.92353 0.94865 0.75941 0.08555 0.13107 0.23545 1.17432 0.81404 0.76854 0.32845 0.80002 0.94167 0.85998 -0.07631 -0.22418 0.23318 1.17436 0.81410 0.75155 0.55726 0.95140 0.90833 0.75762 0.13798 0.08841 0.23390 1.17419 0.81438 0.74293 0.67855 0.77218 0.96698 0.98364 0.07089 0.17463 0.21606 0.51207 0.21044 0.50718 0.18215 0.51680 0.22270 0.51013 0.21110 0.51109 0.22633 0.51110 0.22632 0.51391 0.26170 8.3471 -2.9604 -0.0021 8.8566 -74.5254 -72.4436 -75.1817 -0.2816 0.0067 -0.0010 -0.4752 1.6066 -1.1314 -0.2816 0.0067 -0.0010 166.2236 -24.0693 0.0058 5.0854 -12.6827 -0.0361 -9.1084 5.5999 -0.0009 -0.0074 -2719.1903 -551.0154 -80.9760 32.9790 0.1216 -16.6020 -0.0037 -0.0128 0.0007 -576.8911 -458.6362 -119.3343 -0.0046 0.0122 2.0822 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280555 0.000000 6.881283 6.315513 0.000000 6.083821 5.173496 1.383788 0.000000 1.293471 1.292496 5.917160 4.979615 0.000000 4.994830 5.040204 2.237516 2.352652 4.276871 0.000000 4.774079 4.176709 2.169708 1.387086 3.754540 1.456194 0.000000 6.407775 6.316421 1.382743 2.325605 5.650210 1.413997 2.271027 0.000000 3.633754 2.759850 3.561309 2.512392 2.473339 2.505613 1.419017 3.627638 0.000000 4.159613 4.833368 3.657270 3.686357 3.786657 1.429056 2.500798 2.628932 2.910508 0.000000 2.380499 2.385648 4.512852 3.720362 1.482997 2.794305 2.393761 4.169628 1.399072 2.450629 0.000000 2.765965 3.671313 4.580449 4.203820 2.503873 2.427639 2.828818 3.813070 2.502764 1.393730 1.437993 0.000000 8.323062 7.609756 1.467471 2.447298 7.316392 3.673480 3.565332 2.555020 4.896911 5.070031 5.945995 6.045352 0.000000 7.201529 7.311019 2.164354 3.340952 6.557577 2.286145 3.346698 1.086618 4.672198 3.158401 5.076901 4.492493 2.859303 0.000000 3.974306 2.431775 4.125441 2.850276 2.689890 3.510262 2.208397 4.477961 1.092338 4.002458 2.174757 3.489134 5.294154 5.555080 0.000000 4.814694 5.799477 4.249922 4.554254 4.667122 2.201928 3.499653 2.996387 4.004987 1.094493 3.449086 2.164603 5.549636 3.152954 5.096862 0.000000 2.391150 3.959284 5.636453 5.296038 2.673451 3.437072 3.919231 4.772236 3.461931 2.178443 2.178736 1.092344 7.095125 5.331880 4.350123 2.525648 0.000000 8.665111 7.797025 2.110382 2.738050 7.608016 4.243892 3.948456 3.255853 5.174862 5.638371 6.302933 6.523487 1.101783 3.609600 5.442000 6.174483 7.583329 0.000000 8.664975 7.796927 2.110390 2.738046 7.607899 4.243877 3.948394 3.255920 5.174762 5.638337 6.302836 6.523416 1.101784 3.609708 5.441891 6.174475 7.583255 1.791772 0.000000 8.911489 8.421678 2.106784 3.359148 8.000590 4.016813 4.270131 2.673278 5.668037 5.302208 6.569023 6.444443 1.100380 2.530427 6.193631 5.572695 7.435438 1.800229 1.800231 0.000000 2.3740720 0.4344157 0.3680859 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= 141 142 142 142 142 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 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= 4278 NPrTT= 22449 LenC2= 3928 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.60D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.543963229094 -622.655244507686 -0.111281278592 -622.830152114637 -0.174907606951 -622.838973572355 -0.008821457718 -622.844503811471 -0.005530239115 -622.851384690910 -0.006880879439 -622.853373826467 -0.001989135557 -622.853624836268 -0.000251009801 -622.853629061013 -0.000004224745 -622.853632065734 -0.000003004721 -622.853642010532 -0.000009944797 -622.853642120969 -0.000000110437 -622.853642128893 -0.000000007924 -622.853642177677 -0.000000048784 -622.853642193933 -0.000000016256 -622.853642195984 -0.000000002051 -622.853642196040 -0.000000000056 -622.853642196052 -0.000000000012 -622.853642196059 -0.000000000007 -622.853642196 19 6.210661258155e+02 -2.946973110366e+03 9.568163468839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.28402133e+00 -1.16472805e+00 -8.27970525e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034778495 -0.042404844 0.000021405 -0.008472584 0.053976853 -0.000010165 0.022647754 -0.006869363 0.000049813 0.012858094 0.041627066 -0.000056024 0.003630600 -0.001590237 -0.000021669 0.001020240 -0.023874580 0.000020824 -0.020208170 -0.018049303 -0.000001833 0.033311152 0.001789951 -0.000041286 -0.001924762 -0.013406165 -0.000004202 -0.049342282 0.027727542 -0.000031889 0.035684742 0.000413349 0.000057326 -0.000039575 -0.032031587 -0.000000522 0.003805478 0.004239037 0.000028499 0.000503461 -0.002533996 -0.000000933 -0.005913359 0.004691816 -0.000000833 0.002282780 -0.006004363 0.000004769 -0.008641751 0.005536274 -0.000006718 0.005087399 0.005056167 -0.002852798 0.005103943 0.005075985 0.002853309 0.003385335 -0.003369602 -0.000007075 0.053976853 0.016810987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.876918847560 -622.877324517443 -0.000405669883 -622.877329131700 -0.000004614257 -622.877327073599 0.000002058101 -622.877329533725 -0.000002460126 -622.877381984628 -0.000052450903 -622.877382025519 -0.000000040891 -622.877381938309 0.000000087210 -622.877382070140 -0.000000131831 -622.877382122716 -0.000000052575 -622.877382123880 -0.000000001164 -622.877382124024 -0.000000000144 -622.877382124043 -0.000000000019 -622.877382124 13 6.201376958270e+02 -2.917114152089e+03 9.425275010866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109074. IVT= 82814 IEndB= 82814 NGot= 4160749568 MDV= 4106164735 LenX= 4106164735 LenY= 4106143558 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.793179 -18.792396 -14.203828 -14.116399 -14.043436 -9.973531 -9.965562 -9.965231 -9.955709 -9.940854 -9.940065 -9.936564 -9.930616 -1.101423 -0.994420 -0.945815 -0.821446 -0.786338 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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|20 H 1S|2S 1.13276 0.85883 0.99086 0.93019 1.12610 1.12006 1.04002 0.32199 0.31889 0.37429 1.13276 0.85883 0.99073 0.93073 1.35710 0.88566 1.04400 0.44668 0.19193 0.37327 1.15937 0.83095 0.85407 0.65256 0.97719 0.96722 1.08211 0.07134 0.08872 0.38699 1.16006 0.82994 0.90735 0.84636 0.83709 1.04955 0.93057 -0.01047 0.21839 0.29886 1.15967 0.83046 0.89481 0.64902 1.00015 0.94614 0.95985 0.16666 0.05727 0.31392 1.17430 0.81394 0.75540 0.43096 0.91287 0.91072 0.80878 -0.11210 -0.21151 0.22659 1.17433 0.81389 0.76546 0.39595 0.90188 0.88484 0.81829 -0.05036 -0.00326 0.23254 1.17430 0.81420 0.75366 0.49952 0.93017 0.83741 0.84461 0.11264 0.12099 0.24407 1.17435 0.81403 0.75379 0.57983 0.91055 0.97006 0.74067 0.15156 0.16057 0.19967 1.17437 0.81408 0.75003 0.55647 0.90943 0.94200 0.76351 0.05624 0.14080 0.23880 1.17441 0.81403 0.76869 0.35879 0.78413 0.93624 0.84761 -0.08961 -0.23858 0.23522 1.17437 0.81411 0.75343 0.55013 0.95243 0.90354 0.76308 0.13220 0.10069 0.23141 1.17423 0.81441 0.74121 0.68851 0.76450 0.95671 0.97902 0.07581 0.17463 0.21711 0.51019 0.20967 0.50273 0.19379 0.51345 0.23798 0.50656 0.20985 0.50726 0.22878 0.50726 0.22878 0.51037 0.26311 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C H H H H H H H -0.213989 -0.211695 -0.070514 -0.067701 0.022050 0.290038 0.066430 -0.331563 -0.455089 -0.345726 0.409071 -0.375365 -0.586153 0.280142 0.303474 0.248567 0.283596 0.263953 0.263954 0.226521 0.00000 3.26693356e+00 -1.13875834e+00 1.13848476e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.3037 -2.8944 0.0003 8.7937 -72.4505 -73.0392 -75.8838 1.2596 0.0001 0.0011 1.3407 0.7520 -2.0926 1.2596 0.0001 0.0011 178.8475 -21.0824 0.0227 6.0066 -10.5545 0.0083 -9.1009 6.6881 0.0101 -0.0015 -2794.3489 -580.7964 -82.2425 53.3088 0.0089 -9.2234 0.0184 0.0120 0.0156 -592.1282 -483.0272 -123.5286 0.0164 0.0028 1.9067 0 -622.8773821 9.765E-9 1.487E-4 0.9967524,0.5590621,-1.5558145,0.9364752,0.0000971,0.0008077 C01 [X(C8H7N3O2)] 3.2669336 -1.1387583 0.0001138 @ 0.000163031 0.000134459 0.000000848 0.000026372 -0.000253058 0.000001923 -0.000109783 -0.000309507 -0.000016303 -0.000231498 0.000388428 0.000019616 -0.000111837 0.000097123 -0.000003884 -0.000055644 0.000284242 -0.000001539 0.000414222 0.000108761 -0.000009035 0.000189176 -0.000183477 0.000013702 -0.000257116 -0.000089875 -0.000004306 0.000190326 -0.000392360 -0.000002538 -0.000116668 -0.000132219 0.000002519 0.000080252 0.000403277 0.000000569 -0.000189171 0.000086957 -0.000004360 0.000000885 -0.000133531 0.000000875 0.000051410 0.000016846 0.000000979 -0.000057219 0.000057531 0.000000424 -0.000025352 -0.000048376 0.000000409 0.000000700 0.000011653 -0.000024879 -0.000001537 0.000010190 0.000024779 0.000039451 -0.000057064 0.000000202 170.10449999999997 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000081289 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21443.inp" -scrdir="/scratch/" chk=000081289-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 000081289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000149 0.002563 0.000637 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.349328e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 731.5715824849 144 340 144 46 46 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 0 170.10449999999997 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.280554 0.000000 6.881284 6.315514 0.000000 6.083821 5.173496 1.383788 0.000000 1.293471 1.292496 5.917160 4.979615 0.000000 4.994830 5.040204 2.237516 2.352652 4.276871 0.000000 4.774080 4.176709 2.169708 1.387085 3.754541 1.456195 0.000000 6.407775 6.316421 1.382743 2.325604 5.650210 1.413997 2.271027 0.000000 3.633754 2.759850 3.561310 2.512392 2.473339 2.505614 1.419017 3.627638 0.000000 4.159613 4.833367 3.657271 3.686356 3.786656 1.429056 2.500798 2.628932 2.910508 0.000000 2.380499 2.385648 4.512852 3.720363 1.482997 2.794305 2.393761 4.169628 1.399073 2.450628 0.000000 2.765966 3.671313 4.580449 4.203819 2.503872 2.427639 2.828818 3.813070 2.502764 1.393730 1.437992 0.000000 8.323062 7.609757 1.467471 2.447298 7.316392 3.673480 3.565332 2.555020 4.896912 5.070031 5.945995 6.045351 0.000000 7.201529 7.311018 2.164354 3.340951 6.557576 2.286144 3.346697 1.086618 4.672198 3.158401 5.076901 4.492492 2.859303 0.000000 3.974307 2.431776 4.125441 2.850276 2.689890 3.510262 2.208396 4.477960 1.092337 4.002458 2.174757 3.489133 5.294154 5.555079 0.000000 4.814694 5.799477 4.249922 4.554253 4.667121 2.201927 3.499653 2.996387 4.004987 1.094493 3.449085 2.164603 5.549636 3.152953 5.096862 0.000000 2.391150 3.959284 5.636453 5.296038 2.673451 3.437072 3.919231 4.772236 3.461931 2.178443 2.178736 1.092344 7.095124 5.331879 4.350123 2.525648 0.000000 8.665111 7.797025 2.110382 2.738049 7.608016 4.243892 3.948456 3.255852 5.174862 5.638371 6.302933 6.523486 1.101784 3.609600 5.442000 6.174483 7.583329 0.000000 8.664975 7.796927 2.110390 2.738046 7.607899 4.243877 3.948394 3.255920 5.174762 5.638337 6.302837 6.523416 1.101784 3.609708 5.441890 6.174475 7.583255 1.791772 0.000000 8.911490 8.421678 2.106784 3.359148 8.000590 4.016814 4.270131 2.673278 5.668037 5.302208 6.569023 6.444443 1.100380 2.530428 6.193631 5.572695 7.435438 1.800228 1.800232 0.000000 C8H7N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:13,10,12,9,8,6,11,7,4,3,5,1,2/E:(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:20O1O1NN2NC3C3C3C3C3C3C3CHHHHHHH/rB:;;s3;s1s2;;s4s6;s3s6;s7;s6;s5s9;s10s11;s3;s8;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 2.3740724 0.4344157 0.3680859 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= 4278 NPrTT= 22449 LenC2= 3928 LenP2D= 13936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.60D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -622.553859088587 -622.667126855473 -0.113267766886 -622.853020991261 -0.185894135788 -622.867636390706 -0.014615399445 -622.872818976190 -0.005182585484 -622.875286863139 -0.002467886949 -622.876959892896 -0.001673029757 -622.877312338107 -0.000352445211 -622.877321277314 -0.000008939208 -622.877325591439 -0.000004314124 -622.877379654670 -0.000054063232 -622.877379687488 -0.000000032818 -622.877379749940 -0.000000062451 -622.877379747231 0.000000002709 -622.877379800610 -0.000000053380 -622.877379803174 -0.000000002563 -622.877379803458 -0.000000000284 -622.877379803498 -0.000000000040 -622.877379803507 -0.000000000009 -622.877379804 19 6.201377115602e+02 -2.917114205382e+03 9.425275315339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 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= 7.16D-15 1.59D-09 XBig12= 7.05D+02 1.70D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.16D-15 1.59D-09 XBig12= 3.91D+02 5.00D+00. 60 vectors produced by pass 2 Test12= 7.16D-15 1.59D-09 XBig12= 1.93D+00 1.63D-01. 60 vectors produced by pass 3 Test12= 7.16D-15 1.59D-09 XBig12= 1.19D-03 4.78D-03. 53 vectors produced by pass 4 Test12= 7.16D-15 1.59D-09 XBig12= 2.01D-07 5.58D-05. 14 vectors produced by pass 5 Test12= 7.16D-15 1.59D-09 XBig12= 2.13D-11 5.48D-07. 2 vectors produced by pass 6 Test12= 7.16D-15 1.59D-09 XBig12= 4.15D-15 9.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.973 3.610 120.907 0.002 0.005 49.183 428.384 33.116 339.138 0.010 0.025 73.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT682.600S 2017-06-11T13:02:15.000+02:00 -18.79318 -18.79240 -14.20383 -14.11640 -14.04344 -9.97353 -9.96556 -9.96523 -9.95571 -9.94085 -9.94006 -9.93656 -9.93061 -1.10142 -0.99442 -0.94582 -0.82145 -0.78634 -0.75568 -0.70876 -0.69236 -0.63494 -0.58711 -0.55836 -0.53746 -0.49572 -0.48328 -0.47354 -0.46145 -0.45447 -0.43994 -0.42376 -0.41627 -0.40945 -0.39731 -0.38532 -0.36386 -0.34227 -0.32866 -0.28373 -0.26222 -0.26116 -0.25038 -0.24922 -0.23100 -0.21426 -0.13290 -0.08642 -0.03016 -0.01813 0.05164 0.05807 0.07334 0.07857 0.09076 0.10059 0.11393 0.13258 0.13957 0.14208 0.14845 0.15930 0.17333 0.18399 0.18829 0.20041 0.20618 0.21389 0.25431 0.25556 0.26299 0.27249 0.29239 0.29862 0.30418 0.31965 0.32153 0.33844 0.35176 0.36166 0.36829 0.38044 0.38076 0.38907 0.40068 0.41466 0.41712 0.42685 0.45186 0.48949 0.49993 0.51975 0.52698 0.53164 0.55025 0.56394 0.56729 0.59554 0.61201 0.62460 0.66282 0.68130 0.68383 0.69595 0.71195 0.73275 0.74068 0.77563 0.82753 0.83918 0.87982 0.89762 0.91500 0.94176 0.96679 1.00945 1.01362 1.03588 1.04702 1.06903 1.08192 1.13308 1.16434 1.19765 1.29761 1.37156 1.38090 1.40339 1.47330 1.55729 1.75259 22.23906 22.48921 22.51063 22.55285 22.56709 22.65384 22.69270 22.75125 31.34608 31.37680 31.52550 41.45594 41.56164 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 O O N N N C C C C C C C C H H H H H H H -0.213988 -0.211696 -0.070509 -0.067701 0.022051 0.290033 0.066440 -0.331559 -0.455086 -0.345728 0.409062 -0.375359 -0.586156 0.280137 0.303472 0.248565 0.283594 0.263954 0.263955 0.226521 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 N N N C C C C C C C C -0.213988 -0.211696 -0.070509 -0.067701 0.022051 0.290033 0.066440 -0.051422 -0.151614 -0.097163 0.409062 -0.091764 0.168273 0.00000 -3.26138972e+00 1.15456246e+00 1.13731534e-04 2.01973418e+02 3.60974479e+00 1.20906586e+02 2.36901053e-03 5.28343158e-03 4.91832767e+01 -25.7378 -4.6808 -2.9528 0.0006 0.0008 0.0011 6.3984 58.8155 90.3729 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 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