Gaussian 09 GINC-KIMIK2019 CBGUSER 000259191 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,8,9,11,5,7,6,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s5;s5;s4s7;s6;s1s8;s10s11;s2s3s7;s1;s4;s8;s9;s10;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24731.inp" -scrdir="/scratch/" chk=000259191.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 14 14 14 11 14 13 23 13 6 9 15 6 7 8 10 9 13 11 16 17 12 18 12 19 20 21 22 1.3757 1.45 1.3914 0.9917 1.2124 1.4197 1.3843 1.0028 1.4342 1.443 1.404 1.4088 1.4027 1.4427 1.3879 1.0884 1.0826 1.3789 1.0872 1.4321 1.0888 1.0971 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 11 13 6 6 9 6 6 7 4 4 5 5 5 9 5 5 11 4 4 7 6 6 12 1 1 8 10 10 11 2 2 3 1 1 1 20 20 21 1 2 4 4 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 14 14 14 14 14 14 14 23 9 15 15 7 8 8 5 10 10 9 13 13 11 16 16 7 17 17 12 18 18 8 12 12 11 19 19 3 7 7 20 21 22 21 22 22 117.5658 111.8192 108.8007 124.6385 126.5608 106.6541 120.2254 133.1205 107.4838 130.6431 121.8732 107.6645 124.9991 127.3364 116.8646 119.1835 123.9519 109.3969 123.3647 127.2384 117.6772 120.93 121.3928 125.4988 111.319 123.1822 120.1775 121.7624 118.0601 118.1347 110.973 130.8923 101.8033 110.2612 110.2649 111.1932 111.1929 111.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 11 11 11 23 23 9 9 15 15 6 6 15 15 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 13 13 5 5 9 9 5 5 16 16 6 6 18 18 1 1 8 8 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 11 14 14 14 13 13 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 12 20 21 22 3 7 5 10 5 10 7 17 7 17 4 10 4 10 9 13 9 13 11 16 11 16 12 18 12 18 4 17 4 17 2 3 2 3 1 12 1 12 11 19 11 19 10 19 10 19 -0.0136 179.9872 -179.9816 61.9307 -61.8926 -0.0236 -179.9751 0.0007 -179.9995 -179.9991 0.0008 -0.0013 -179.9991 179.9985 0.0007 0.0002 -179.9997 179.999 -0.0009 -0.001 179.9995 -179.9996 0.0009 0.0014 -179.9977 179.9998 0.0007 179.9999 -0.0002 -0.0002 179.9997 0.0014 179.9991 -179.9991 -0.0014 179.9621 0.0188 -0.0373 -179.9807 179.9999 -0.0009 -0.001 179.9981 0.0007 179.9997 -179.9992 -0.0002 179.9991 0.0 -0.0002 -179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4857 LenP2D= 16882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.22D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01030 0.01523 0.01622 0.01667 0.01700 0.01723 0.01748 0.01805 0.01865 0.01903 0.01985 0.02000 0.02013 0.02030 0.02152 0.02162 0.02203 0.06083 0.09951 0.10577 0.14062 0.15407 0.16000 0.16000 0.16000 0.16000 0.16027 0.16075 0.16660 0.21293 0.22275 0.22972 0.23608 0.24461 0.24637 0.24999 0.25217 0.26568 0.31215 0.33783 0.34027 0.34328 0.34701 0.35115 0.35169 0.35402 0.35689 0.36255 0.37102 0.39488 0.40180 0.41052 0.41836 0.42846 0.43827 0.44027 0.46637 0.47239 0.47360 0.48560 0.49381 0.52831 0.84955 RFO step: Lambda=-2.66355991D-07. 1 2 0.00046023 0.00000016 0.00000027 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65681 2.76819 2.67482 1.87925 2.38303 2.66625 2.61725 1.92425 2.70683 2.75103 2.67911 2.66893 2.65620 2.74654 2.66666 2.06389 2.05480 2.65321 2.06936 2.70251 2.06720 2.07850 2.09251 2.09251 2.04275 1.88251 1.91580 2.18313 2.18426 1.86336 2.09863 2.32120 1.87170 2.28188 2.12960 1.87273 2.20123 2.20923 2.05161 2.08157 2.15001 1.90119 2.13880 2.24320 2.05010 2.13058 2.10250 2.16799 1.99047 2.12472 2.11170 2.11410 2.05739 2.11015 1.96410 2.20893 1.83637 1.94186 1.94186 1.91730 1.91731 1.90815 -0.00004 3.14155 -3.14155 1.06621 -1.06612 0.00022 3.14135 -0.00002 3.14158 3.14159 0.00000 0.00004 -3.14159 -3.14156 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00004 -3.14157 -3.14157 0.00001 0.00000 3.14159 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00005 3.14158 3.14156 0.00001 -3.14135 -0.00024 0.00023 3.14133 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -0.00006 -0.00001 -0.00013 -0.00007 -0.00006 0.00002 -0.00003 0.00004 -0.00003 -0.00001 0.00007 0.00004 0.00001 0.00017 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00012 0.00013 -0.00002 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00004 0.00000 0.00009 -0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00007 -0.00002 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 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 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00006 0.00027 -0.00002 -0.00020 -0.00001 -0.00003 0.00006 -0.00006 0.00002 0.00010 0.00007 0.00001 0.00029 0.00002 0.00002 0.00000 -0.00007 0.00004 0.00010 0.00004 0.00000 0.00004 0.00004 -0.00008 0.00020 -0.00002 -0.00005 0.00007 0.00001 -0.00009 0.00008 0.00002 -0.00008 0.00006 -0.00004 -0.00006 0.00010 0.00008 -0.00001 -0.00007 0.00003 0.00007 -0.00010 0.00002 -0.00011 0.00009 0.00006 -0.00001 -0.00006 0.00000 0.00014 -0.00013 0.00019 -0.00021 0.00001 -0.00009 -0.00003 -0.00003 0.00004 0.00004 0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00016 0.00017 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00018 0.00017 -0.00017 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 -0.00055 -0.00015 0.00000 0.00009 -0.00002 -0.00001 0.00000 -0.00008 0.00008 0.00004 -0.00001 0.00016 -0.00005 -0.00006 -0.00001 0.00003 0.00002 0.00009 -0.00004 0.00002 -0.00004 -0.00004 0.00051 0.00074 -0.00005 -0.00012 0.00017 0.00009 0.00005 -0.00014 -0.00005 0.00021 -0.00016 -0.00006 0.00002 0.00004 0.00007 -0.00019 0.00012 0.00008 0.00003 -0.00010 0.00015 -0.00015 0.00000 0.00023 -0.00017 -0.00006 -0.00006 0.00001 0.00004 0.00016 -0.00001 -0.00014 -0.00008 0.00007 0.00007 -0.00013 -0.00013 0.00019 0.00002 0.00002 -0.00002 0.00015 -0.00019 -0.00004 0.00004 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 -0.00027 -0.00017 -0.00019 0.00008 -0.00005 0.00005 -0.00006 -0.00005 0.00018 0.00011 0.00000 0.00045 -0.00003 -0.00003 -0.00001 -0.00003 0.00006 0.00019 0.00000 0.00002 -0.00001 -0.00001 0.00043 0.00093 -0.00007 -0.00017 0.00024 0.00010 -0.00004 -0.00005 -0.00003 0.00013 -0.00010 -0.00010 -0.00004 0.00014 0.00014 -0.00020 0.00005 0.00011 0.00009 -0.00020 0.00017 -0.00026 0.00009 0.00029 -0.00018 -0.00011 -0.00006 0.00015 -0.00009 0.00035 -0.00022 -0.00013 -0.00017 0.00004 0.00004 -0.00009 -0.00009 0.00025 0.00001 0.00001 -0.00001 0.00017 -0.00020 -0.00020 0.00021 0.00003 0.00003 0.00001 0.00000 -0.00006 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00004 -0.00001 -0.00023 0.00021 -0.00020 0.00023 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65659 2.76819 2.67454 1.87909 2.38283 2.66633 2.61720 1.92430 2.70677 2.75097 2.67929 2.66904 2.65620 2.74699 2.66664 2.06386 2.05479 2.65318 2.06943 2.70270 2.06720 2.07851 2.09251 2.09251 2.04319 1.88345 1.91573 2.18295 2.18450 1.86346 2.09859 2.32114 1.87167 2.28201 2.12950 1.87262 2.20119 2.20937 2.05175 2.08137 2.15006 1.90130 2.13889 2.24300 2.05027 2.13032 2.10260 2.16828 1.99029 2.12461 2.11164 2.11425 2.05729 2.11050 1.96388 2.20881 1.83620 1.94189 1.94189 1.91721 1.91722 1.90840 -0.00003 3.14156 -3.14157 1.06638 -1.06633 0.00002 3.14157 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 -3.14157 -0.00003 0.00002 3.14157 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000035 0.001991 0.000460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.706347e-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 R21 R22 R23 R24 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 10 11 12 14 14 14 11 14 13 23 13 6 9 15 6 7 8 10 9 13 11 16 17 12 18 12 19 20 21 22 1.4059 1.4649 1.4155 0.9945 1.261 1.4109 1.385 1.0183 1.4324 1.4558 1.4177 1.4123 1.4056 1.4534 1.4111 1.0922 1.0874 1.404 1.0951 1.4301 1.0939 1.0999 1.1073 1.1073 -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 = 0.0|-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 = 0.0002|-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 A35 A36 A37 A38 11 13 6 6 9 6 6 7 4 4 5 5 5 9 5 5 11 4 4 7 6 6 12 1 1 8 10 10 11 2 2 3 1 1 1 20 20 21 1 2 4 4 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 14 14 14 14 14 14 14 23 9 15 15 7 8 8 5 10 10 9 13 13 11 16 16 7 17 17 12 18 18 8 12 12 11 19 19 3 7 7 20 21 22 21 22 22 117.0411 107.86 109.7673 125.0839 125.1489 106.7626 120.2426 132.9948 107.2408 130.742 122.0172 107.2995 126.1212 126.5793 117.5486 119.2649 123.1865 108.9299 122.5444 128.5257 117.4622 122.0731 120.4646 124.2168 114.0455 121.7377 120.9916 121.1289 117.8795 120.9028 112.5346 126.5626 105.216 111.2602 111.2602 109.8534 109.8536 109.329 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D46 D47 D48 D49 D50 14 14 11 11 11 23 23 9 9 15 15 6 6 15 15 7 7 8 8 6 6 8 8 6 6 7 7 4 4 5 5 5 5 13 13 5 5 9 9 5 5 16 16 6 6 18 18 1 1 8 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 11 14 14 14 13 13 6 6 6 6 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 12 20 21 22 3 7 5 10 5 10 7 17 7 17 4 10 4 10 9 13 9 13 11 16 11 16 12 18 12 18 4 17 4 17 2 3 2 3 1 12 1 12 11 19 11 19 10 19 10 -0.0025 179.9975 -179.9977 61.0891 -61.0844 0.0126 179.9864 -0.0012 -180.0009 -180.0003 0.0 0.0025 180.0004 180.0016 -0.0005 -0.0005 179.9992 180.0003 0.0 0.002 -179.9988 180.0011 0.0003 0.0 -180.0002 -179.999 0.0008 -180.0003 -0.0002 0.0 180.0001 -0.0028 -180.0005 -180.002 0.0003 -179.986 -0.014 0.0131 179.9851 -180.0 0.0 0.0002 180.0002 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1.432392 0.000000 5.102327 2.385943 2.426156 2.270902 1.455781 2.318155 0.000000 2.489815 4.659292 3.198663 3.632355 1.417723 2.471294 2.635168 0.000000 6.023662 2.839137 3.720467 1.384988 2.304774 2.287060 1.405601 3.705156 0.000000 3.690296 6.044548 5.546943 2.566412 2.488282 1.412337 3.671630 2.895359 3.671421 0.000000 1.405922 6.018064 4.596803 4.179703 2.419051 2.791851 3.840078 1.411138 4.653876 2.466629 0.000000 2.379144 6.601821 5.595574 3.773943 2.819411 2.407259 4.243999 2.481866 4.644882 1.404019 1.430107 0.000000 5.724973 1.415452 1.261043 3.679765 2.593502 3.729489 1.453407 3.282213 2.554014 5.022299 4.667784 5.381830 0.000000 1.464864 7.085855 5.037109 6.416941 4.284234 5.108517 5.421106 2.868725 6.571445 4.911236 2.448479 3.723286 5.674974 0.000000 6.323448 4.964400 5.676659 1.018269 3.271951 2.163127 3.250587 4.561553 2.139831 2.927555 4.936663 4.285295 4.616015 7.270614 0.000000 2.810551 4.495560 2.588749 4.460059 2.171777 3.455768 2.946499 1.092165 4.240253 3.987246 2.207109 3.487479 3.081870 2.596049 5.441616 0.000000 7.102712 2.698826 4.221903 2.172740 3.368884 3.320483 2.249889 4.747827 1.087351 4.663033 5.738781 5.708104 2.965942 7.601804 2.557531 5.190168 0.000000 4.553808 6.827649 6.554393 2.918069 3.488596 2.199168 4.514658 3.990377 4.222797 1.095061 3.460408 2.174732 5.926968 5.868670 2.894313 5.082302 5.090534 0.000000 2.534397 7.695155 6.622977 4.719218 3.912225 3.415139 5.337419 3.449600 5.688364 2.180806 2.169089 1.093917 6.464739 3.996780 5.097632 4.367262 6.735306 2.524750 0.000000 2.049716 8.168853 6.074123 7.428529 5.350650 6.083862 6.517454 3.942935 7.647865 5.726519 3.328311 4.428473 6.761472 1.099894 8.244628 3.688849 8.687117 6.603203 4.458931 0.000000 2.132673 6.695009 4.600233 6.390416 4.206720 5.164635 5.200740 2.848915 6.411003 5.145555 2.767911 4.092758 5.312840 1.107310 7.284367 2.380604 7.399348 6.143510 4.496881 1.806420 0.000000 2.132672 6.695048 4.600295 6.390354 4.206673 5.164577 5.200690 2.848882 6.410955 5.145497 2.767876 4.092710 5.312796 1.107310 7.284300 2.380595 7.399301 6.143448 4.496837 1.806421 1.806642 0.000000 7.606766 0.994457 2.371969 5.170422 4.533920 5.542541 3.228956 5.215043 3.825906 6.897883 6.614668 7.339360 1.963633 7.385487 5.956329 4.856683 3.671075 7.731002 8.425104 8.436720 6.934757 6.934852 0.000000 1.0695910 0.5045744 0.3436076 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4854 LenP2D= 16836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.37D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.823931720898 -665.796797646223 0.027134074675 -665.968386163819 -0.171588517596 -665.972831090244 -0.004444926425 -666.059398410360 -0.086567320116 -666.063646918130 -0.004248507770 -666.063924483488 -0.000277565358 -666.064058700448 -0.000134216961 -666.064064993724 -0.000006293276 -666.064109521840 -0.000044528116 -666.064109345844 0.000000175996 -666.064109715963 -0.000000370119 -666.064109732863 -0.000000016900 -666.064109753989 -0.000000021126 -666.064109755306 -0.000000001317 -666.064109755367 -0.000000000061 -666.064109755368 -0.000000000001 -666.064109755 17 6.635811555050e+02 -3.245389168751e+03 1.071643882648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.05884963e-01 -1.08240624e+00 -1.47887935e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.013039248 0.004363152 -0.000004402 -0.027187463 -0.016171393 0.000020360 0.040254611 0.064134975 0.000036135 0.008872027 0.021248851 -0.000002028 -0.004776498 -0.014589992 0.000007322 -0.007259723 0.000282603 -0.000001791 0.006825886 -0.003122745 0.000032766 -0.006539802 0.009327429 -0.000000737 -0.002225871 -0.000242769 0.000006569 -0.013614508 -0.012912338 -0.000000276 0.011784868 -0.016991036 0.000001800 0.004191820 0.009701789 0.000001947 -0.031076439 -0.044177437 -0.000102170 0.011869411 -0.004658532 0.000005440 -0.003104969 -0.013652220 -0.000001211 0.000598627 0.002980667 -0.000000324 -0.002864553 -0.002383125 -0.000001038 0.002174941 -0.005545478 -0.000000350 0.003009305 0.000096870 -0.000000400 -0.000379348 0.008365332 -0.000000321 -0.004066368 0.005998809 0.004882321 -0.004067438 0.005991735 -0.004885086 0.004542238 0.001954854 0.000005473 0.064134975 0.013414015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.073418455949 -666.073467737713 -0.000049281764 -666.073467557229 0.000000180485 -666.073467934009 -0.000000376780 -666.073468051134 -0.000000117125 -666.073468075081 -0.000000023947 -666.073468075373 -0.000000000292 -666.073468075461 -0.000000000088 -666.073468075465 -0.000000000003 -666.073468075 9 6.629816580057e+02 -3.229987485032e+03 1.064296846000e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796020 -18.786548 -18.750811 -14.064832 -10.026570 -9.960739 -9.954554 -9.945641 -9.943531 -9.917465 -9.917136 -9.916475 -9.905748 -9.900894 -0.998537 -0.961655 -0.918221 -0.915843 -0.772942 -0.734294 -0.684124 -0.670298 -0.634193 -0.611877 -0.564332 -0.548987 -0.516538 -0.496035 -0.461651 -0.449854 -0.441810 -0.412963 -0.406547 -0.400773 -0.397146 -0.392450 -0.370163 -0.365889 -0.362821 -0.357872 -0.329377 -0.322182 -0.315154 -0.278025 -0.264914 -0.262510 -0.252262 -0.222491 -0.198970 -0.183863 -0.071015 -0.040365 -0.009143 0.036688 0.049384 0.052107 0.057907 0.095941 0.102608 0.110823 0.124074 0.134978 0.148205 0.152381 0.155205 0.174935 0.177448 0.181589 0.197334 0.197791 0.211476 0.235894 0.236879 0.251264 0.255720 0.279235 0.288314 0.289656 0.291291 0.304197 0.312886 0.319023 0.334148 0.343210 0.353899 0.357766 0.362510 0.366386 0.383892 0.387376 0.408142 0.415107 0.421061 0.426225 0.430440 0.449040 0.460253 0.467642 0.489924 0.507418 0.510012 0.526182 0.552618 0.556205 0.584708 0.614611 0.628330 0.649674 0.656937 0.665917 0.692546 0.702544 0.758512 0.766615 0.780591 0.800488 0.811453 0.824855 0.825804 0.846093 0.868658 0.880006 0.947264 0.957180 0.968689 1.011445 1.018069 1.045354 1.057657 1.058367 1.082519 1.102416 1.139752 1.149842 1.163421 1.210575 1.237599 1.268901 1.337669 1.441562 1.443970 1.596444 1.728738 1.803071 22.255983 22.479519 22.519365 22.550332 22.569352 22.590200 22.650934 22.706672 22.738184 22.801094 31.475903 41.470743 41.557674 41.567174 29.116537 29.116531 29.117425 22.045175 15.956842 15.957047 15.955347 15.953844 15.958295 15.952530 15.955451 15.952496 15.955174 15.953433 2.497399 2.535985 2.807115 1.878132 1.609269 1.669270 1.742953 1.670466 1.628341 1.708767 1.589957 1.666167 1.642531 1.494219 1.725967 1.526113 1.667082 1.349019 1.153787 1.752517 1.218294 1.899387 1.508918 1.568313 1.388189 1.552003 2.295184 1.203907 1.556369 2.135422 2.095540 1.523071 1.679340 2.469330 1.383858 1.752519 1.903545 1.611860 1.763380 1.320727 1.577468 1.843242 1.973520 1.149851 1.391801 1.369678 1.907583 1.649201 1.423315 1.518248 2.484667 1.161683 1.639325 1.655923 1.833239 1.363601 1.365492 1.647147 1.138842 1.281032 1.245760 1.749917 1.772394 1.281996 1.702244 1.827087 2.262763 1.394922 1.569555 2.077264 1.381426 2.204061 1.457566 1.960843 2.380342 1.714468 2.280677 2.063315 1.500151 2.122968 1.454853 1.931895 1.905034 2.113123 1.587298 2.744000 1.655224 2.747578 1.949769 2.116259 2.552006 2.812234 3.057601 2.401250 2.604990 2.653659 2.620209 2.405601 2.761219 2.578437 2.740411 2.694042 2.658145 2.622970 2.866172 2.783544 2.717133 2.759796 2.882228 2.908298 2.857154 2.808861 2.905902 2.840476 2.492902 2.735949 2.625460 2.774466 2.909981 2.952963 2.685561 2.809738 2.802140 3.030159 2.842562 3.430511 3.360985 4.823736 5.211775 5.380636 57.410501 57.406731 57.391023 57.401081 57.405476 57.405856 57.401293 57.399041 57.392304 57.383736 80.072338 105.853742 105.841382 105.841106 6.629816580057D+02 PT755.400S 2018-02-21T08:13:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C H H H H H H H H H -0.261119 -0.456954 -0.246051 -0.392254 0.180162 0.203455 0.136155 -0.549912 -0.319755 -0.310600 0.338081 -0.346324 0.103742 -0.538705 0.310073 0.296756 0.290750 0.235090 0.256646 0.240757 0.227472 0.227471 0.375064 0.00000 -9.96074 -9.95455 -9.94564 -9.94353 -9.91746 -9.91714 -9.91648 -9.90575 -9.90089 -0.99854 -0.96166 -0.91822 -0.91584 -0.77294 -0.73429 -0.68412 -0.67030 -0.63419 -0.61188 -0.56433 -0.54899 -0.51654 -0.49603 -0.46165 -0.44985 -0.44181 -0.41296 -0.40655 -0.40077 -0.39715 -0.39245 -0.37016 -0.36589 -0.36282 -0.35787 -0.32938 -0.32218 -0.31515 -0.27803 -0.26491 -0.26251 -0.25226 -0.22249 -0.19897 -0.18386 -0.07101 -0.04037 -0.00914 0.03669 0.04938 0.05211 0.05791 0.09594 0.10261 0.11082 0.12407 0.13498 0.14820 0.15238 0.15520 0.17493 0.17745 0.18159 0.19733 0.19779 0.21148 0.23589 0.23688 0.25126 0.25572 0.27924 0.28831 0.28966 0.29129 0.30420 0.31289 0.31902 0.33415 0.34321 0.35390 0.35777 0.36251 0.36639 0.38389 0.38738 0.40814 0.41511 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13233 0.85936 0.94507 0.90315 1.12786 0.98724 1.31328 0.35111 0.16675 0.48295 1.13237 0.85939 0.95172 0.89488 1.02150 1.14179 1.27968 0.26730 0.37083 0.52828 1.13252 0.85918 0.97266 0.86420 1.25696 1.08240 1.03659 0.43478 0.24389 0.39267 1.15914 0.83114 0.82910 0.72445 0.97844 1.00199 1.13730 0.11776 0.16078 0.45502 1.17430 0.81377 0.74881 0.48897 0.91144 0.90804 0.80191 -0.08968 -0.14644 0.21353 1.17429 0.81396 0.75648 0.32182 0.85914 0.89199 0.85255 -0.07795 -0.02822 0.21447 1.17420 0.81399 0.74283 0.42015 0.89779 0.88934 0.87150 -0.13450 -0.09028 0.26386 1.17426 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0.250984 0.241035 0.226073 0.226072 0.377235 0.00000 -4.02476401e-01 -1.15419435e+00 2.33373066e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0230 -2.9337 0.0001 3.1069 -74.5548 -63.1675 -84.6738 7.2538 -0.0007 -0.0014 -0.4228 10.9646 -10.5418 7.2538 -0.0007 -0.0014 -48.3187 -55.2024 -0.0044 2.9915 21.1006 -0.0026 -2.9398 4.4584 0.0061 -0.0028 -2352.3164 -1098.8113 -93.3159 -122.6920 -0.1017 61.8070 0.0405 -0.1029 0.0537 -441.4690 -454.5840 -238.5372 0.0021 -0.0304 -12.6565 0 -666.0734681 8.314E-9 6.06E-5 -0.3143247,8.1518929,-7.8375682,5.3930195,-0.0005284,-0.0010625 C01 [X(C10H9N1O3)] -0.4024764 -1.1541944 0.0000233 @ -0.000072566 -0.000035021 -0.000000494 0.000161173 0.000118882 -0.000016066 0.000024492 -0.000075198 -0.000022077 -0.000084679 0.000040489 0.000003576 -0.000086492 -0.000077600 -0.000004390 -0.000031547 -0.000006326 -0.000000040 0.000070936 -0.000104414 -0.000012106 0.000049718 0.000009018 -0.000000457 0.000075497 -0.000038610 -0.000007599 0.000054042 0.000076261 0.000000067 0.000069621 0.000126816 0.000000273 0.000019121 -0.000074326 -0.000000046 -0.000240954 0.000195920 0.000058473 -0.000008292 -0.000005589 0.000000465 0.000023319 -0.000040935 0.000001172 -0.000019332 -0.000020641 0.000000237 -0.000003496 0.000012900 -0.000000125 -0.000012628 -0.000026883 0.000000140 0.000009323 0.000010682 0.000000083 0.000007910 -0.000002015 -0.000000023 0.000013596 0.000004504 0.000017381 0.000013883 0.000004671 -0.000017516 -0.000032644 -0.000092587 -0.000000928 182.11189999999993 AuxInfo=1/0/N:14,12,10,8,9,11,5,7,6,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s5;s5;s4s7;s6;s1s8;s10s11;s2s3s7;s1;s4;s8;s9;s10;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000259191 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,8,9,11,5,7,6,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s5;s5;s4s7;s6;s1s8;s10s11;s2s3s7;s1;s4;s8;s9;s10;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25171.inp" -scrdir="/scratch/" chk=000259191-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 000259191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000214 0.000070 0.004465 0.001469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.861457e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 836.6355284604 158 372 158 50 50 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,8,9,11,5,7,6,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s5;s5;s4s7;s6;s1s8;s10s11;s2s3s7;s1;s4;s8;s9;s10;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.124485 0.000000 5.396488 2.329629 0.000000 5.584902 4.196217 4.689540 0.000000 3.744212 3.783178 3.067126 2.289200 0.000000 4.191966 4.660463 4.425190 1.410919 1.432391 0.000000 5.102327 2.385943 2.426156 2.270902 1.455782 2.318155 0.000000 2.489815 4.659292 3.198663 3.632356 1.417723 2.471294 2.635168 0.000000 6.023662 2.839137 3.720466 1.384988 2.304774 2.287060 1.405600 3.705156 0.000000 3.690296 6.044548 5.546942 2.566412 2.488282 1.412337 3.671630 2.895359 3.671421 0.000000 1.405922 6.018064 4.596802 4.179703 2.419051 2.791851 3.840078 1.411137 4.653875 2.466629 0.000000 2.379143 6.601821 5.595573 3.773943 2.819411 2.407259 4.243999 2.481866 4.644881 1.404019 1.430107 0.000000 5.724973 1.415453 1.261043 3.679765 2.593502 3.729488 1.453407 3.282213 2.554013 5.022298 4.667783 5.381830 0.000000 1.464864 7.085855 5.037109 6.416940 4.284233 5.108517 5.421106 2.868724 6.571444 4.911235 2.448478 3.723285 5.674973 0.000000 6.323448 4.964401 5.676659 1.018269 3.271951 2.163128 3.250587 4.561553 2.139832 2.927556 4.936664 4.285296 4.616015 7.270614 0.000000 2.810551 4.495560 2.588749 4.460059 2.171777 3.455768 2.946500 1.092165 4.240252 3.987246 2.207109 3.487479 3.081870 2.596049 5.441617 0.000000 7.102712 2.698827 4.221903 2.172740 3.368883 3.320482 2.249888 4.747827 1.087351 4.663032 5.738781 5.708103 2.965942 7.601803 2.557530 5.190168 0.000000 4.553808 6.827649 6.554393 2.918069 3.488596 2.199168 4.514657 3.990376 4.222796 1.095061 3.460408 2.174732 5.926967 5.868669 2.894313 5.082302 5.090532 0.000000 2.534396 7.695156 6.622977 4.719218 3.912225 3.415140 5.337420 3.449600 5.688364 2.180807 2.169089 1.093917 6.464739 3.996780 5.097633 4.367263 6.735306 2.524750 0.000000 2.049717 8.168854 6.074123 7.428529 5.350650 6.083862 6.517454 3.942935 7.647865 5.726519 3.328311 4.428473 6.761472 1.099894 8.244629 3.688850 8.687117 6.603203 4.458931 0.000000 2.132674 6.695009 4.600233 6.390415 4.206719 5.164635 5.200740 2.848914 6.411003 5.145555 2.767910 4.092757 5.312840 1.107311 7.284367 2.380604 7.399348 6.143509 4.496881 1.806420 0.000000 2.132673 6.695048 4.600295 6.390354 4.206673 5.164577 5.200691 2.848882 6.410955 5.145497 2.767876 4.092709 5.312796 1.107310 7.284301 2.380595 7.399301 6.143447 4.496837 1.806421 1.806642 0.000000 7.606766 0.994457 2.371968 5.170422 4.533920 5.542541 3.228956 5.215044 3.825906 6.897882 6.614668 7.339360 1.963633 7.385487 5.956329 4.856683 3.671076 7.731002 8.425104 8.436720 6.934757 6.934852 0.000000 C10H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,8,9,11,5,7,6,13,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:23OOO1NC3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;s5;s5;s4s7;s6;s1s8;s10s11;s2s3s7;s1;s4;s8;s9;s10;s12;s14;s14;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0695912 0.5045744 0.3436077 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= 5253 NPrTT= 27349 LenC2= 4854 LenP2D= 16836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.37D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.838292978624 -665.764910085502 0.073382893122 -665.958073637737 -0.193163552235 -665.958521794351 -0.000448156614 -666.039366363850 -0.080844569499 -666.072847673235 -0.033481309384 -666.073187698798 -0.000340025563 -666.073453077717 -0.000265378919 -666.073472622744 -0.000019545027 -666.073475258575 -0.000002635831 -666.073448422427 0.000026836148 -666.073448341180 0.000000081247 -666.073448589739 -0.000000248559 -666.073448648772 -0.000000059033 -666.073448669115 -0.000000020343 -666.073448669453 -0.000000000339 -666.073448669513 -0.000000000059 -666.073448669517 -0.000000000005 -666.073448670 18 6.629817769787e+02 -3.229987760153e+03 1.064297006044e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.64D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 1.41D+02 2.83D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 8.26D-01 1.10D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 5.73D-04 2.36D-03. 57 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 9.83D-08 3.13D-05. 14 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 7.00D-12 3.00D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 1.70D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 349 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.398 -1.904 149.678 -0.010 -0.009 54.770 361.376 -17.748 326.365 -0.023 -0.020 81.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT969S 2018-02-21T08:17:55.000+01:00 -18.79602 -18.78655 -18.75081 -14.06483 -10.02657 -9.96073 -9.95455 -9.94564 -9.94353 -9.91746 -9.91713 -9.91647 -9.90575 -9.90089 -0.99853 -0.96165 -0.91822 -0.91584 -0.77294 -0.73429 -0.68412 -0.67030 -0.63419 -0.61187 -0.56433 -0.54898 -0.51654 -0.49603 -0.46165 -0.44985 -0.44181 -0.41296 -0.40655 -0.40077 -0.39714 -0.39245 -0.37016 -0.36589 -0.36282 -0.35787 -0.32938 -0.32218 -0.31515 -0.27803 -0.26491 -0.26251 -0.25226 -0.22249 -0.19897 -0.18386 -0.07101 -0.04036 -0.00914 0.03669 0.04938 0.05211 0.05791 0.09594 0.10262 0.11083 0.12407 0.13498 0.14821 0.15239 0.15521 0.17493 0.17745 0.18159 0.19733 0.19781 0.21148 0.23589 0.23688 0.25126 0.25573 0.27923 0.28831 0.28971 0.29129 0.30419 0.31289 0.31903 0.33416 0.34320 0.35388 0.35778 0.36254 0.36638 0.38390 0.38740 0.40815 0.41515 0.42106 0.42623 0.43045 0.44904 0.46025 0.46766 0.48992 0.50744 0.51002 0.52618 0.55262 0.55621 0.58471 0.61461 0.62833 0.64967 0.65695 0.66592 0.69254 0.70253 0.75852 0.76662 0.78060 0.80046 0.81145 0.82487 0.82580 0.84609 0.86867 0.88000 0.94728 0.95718 0.96869 1.01145 1.01809 1.04537 1.05766 1.05838 1.08252 1.10242 1.13975 1.14984 1.16346 1.21058 1.23759 1.26890 1.33766 1.44157 1.44397 1.59644 1.72874 1.80307 22.25599 22.47952 22.51937 22.55033 22.56935 22.59020 22.65094 22.70667 22.73819 22.80110 31.47591 41.47075 41.55767 41.56718 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C H H H H H H H H H -0.269116 -0.447726 -0.275881 -0.395069 0.175671 0.221341 0.151190 -0.526936 -0.313279 -0.318463 0.329959 -0.337512 0.092598 -0.537703 0.314372 0.296423 0.286002 0.232736 0.250987 0.241028 0.226073 0.226072 0.377233 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.269116 -0.070494 -0.275881 -0.080697 0.175671 0.221341 0.151190 -0.230514 -0.027277 -0.085727 0.329959 -0.086525 0.092598 0.155470 0.00000 -4.70062902e-01 1.12827824e+00 -2.37160130e-05 1.82397557e+02 -1.90409284e+00 1.49677515e+02 -9.90618075e-03 -8.74707755e-03 5.47698455e+01 -6.6245 -2.2555 -0.0006 -0.0004 0.0003 0.3280 68.4529 82.6240 107.6247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.4378 82.6091 107.6247 130.0003 156.6229 211.9161 239.5158 275.9022 317.1945 363.5596 380.3500 413.5692 434.8705 508.7545 542.1162 557.3464 569.6719 587.5242 610.3429 636.4832 655.0211 719.5367 750.0432 770.6738 805.5936 806.3987 846.9769 885.7469 905.5689 938.6867 958.4994 991.0759 1071.2694 1104.1980 1112.4409 1137.7586 1156.4769 1191.1819 1212.6912 1251.3578 1278.1328 1296.1002 1339.5985 1402.5153 1427.3234 1437.5598 1463.5622 1464.5747 1476.1742 1487.2610 1523.4080 1596.5170 1635.6975 1653.1065 2961.4294 3049.3371 3125.0273 3141.6248 3173.0385 3183.8682 3246.2962 3531.1020 3602.5629 6.7045 4.2714 6.1848 4.3694 3.7517 3.9550 1.1926 4.9885 6.2110 4.6717 5.9802 7.4037 2.9717 4.4563 1.5074 5.0420 1.3190 5.1778 1.9094 3.1407 5.3110 5.4020 6.6133 3.7619 1.5686 5.5946 1.4735 1.5120 4.9790 1.3329 5.9021 4.0999 2.5370 1.4123 1.2625 1.2019 1.3641 2.3982 1.8441 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