Gaussian 09 GINC-KIMIK2031 CBGUSER 000094670 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12389.inp" -scrdir="/scratch/" chk=000094670.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000094670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 12 12 13 13 13 14 15 15 15 11 13 11 5 14 5 7 10 8 7 9 11 16 9 17 18 12 19 14 20 15 21 22 23 24 25 26 1.3685 1.4317 1.2384 1.3465 1.3527 1.4107 1.4051 1.4014 1.3921 1.3919 1.3894 1.4539 1.0885 1.397 1.0887 1.0864 1.3875 1.0876 1.3802 1.0835 1.5138 1.0955 1.0955 1.0851 1.0936 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 5 5 5 7 3 3 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 12 1 1 2 10 10 14 1 1 1 15 15 21 3 3 12 13 13 13 24 24 25 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 13 14 7 10 10 4 8 8 9 11 11 6 16 16 9 17 17 8 18 18 12 19 19 2 6 6 14 20 20 15 21 22 21 22 22 12 23 23 24 25 26 25 26 26 116.885 118.2163 120.3359 118.0834 121.5807 121.849 120.0908 118.0602 119.5833 120.2148 120.2018 120.3902 119.4389 120.1709 121.6203 119.7551 118.6246 120.01 122.6094 117.3806 120.1981 120.7366 119.0653 123.9471 111.5968 124.4561 117.5367 121.1678 121.2955 109.0071 109.3781 109.3757 109.8335 109.8387 109.3923 124.1166 115.0627 120.8207 110.9673 110.5986 110.5968 108.8513 108.8514 106.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 11 11 11 14 14 5 5 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 9 9 11 11 7 7 11 11 7 7 9 9 5 5 17 17 4 4 19 19 10 10 20 20 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 14 14 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 2 6 15 21 22 4 8 12 23 3 8 3 8 6 16 6 16 12 19 12 19 9 17 9 17 4 16 4 16 8 18 8 18 1 2 1 2 6 18 6 18 14 20 14 20 3 23 3 23 24 25 26 24 25 26 24 25 26 0.0047 -179.9418 -179.9994 -59.8961 59.8923 0.0009 179.9838 -0.0173 179.9934 179.9785 -0.0047 0.0154 -179.9678 0.0192 -179.9795 179.981 -0.0177 -0.0164 179.9821 -179.979 0.0194 179.997 0.0183 -0.0195 -179.9982 -0.0096 179.9891 -179.963 0.0357 -0.0142 -179.989 179.9392 -0.0356 179.8954 -0.0508 -0.0577 179.9961 0.0293 -179.9946 -179.9918 -0.0156 0.0017 -179.9948 -179.9968 0.0067 0.016 -179.9954 -179.9875 0.0011 -179.9993 -59.0895 59.0921 60.1788 -178.9114 -60.7298 -60.1771 60.7326 178.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5676 LenP2D= 19268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.66D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.01273 0.01376 0.01948 0.02039 0.02047 0.02102 0.02109 0.02121 0.02149 0.02157 0.02166 0.02180 0.02203 0.02251 0.02297 0.02339 0.02343 0.04094 0.05439 0.05555 0.05712 0.05826 0.09975 0.12874 0.13568 0.15432 0.16000 0.16000 0.16000 0.16000 0.16017 0.16026 0.16215 0.19563 0.22109 0.22203 0.22467 0.23331 0.23772 0.24225 0.24817 0.25063 0.25219 0.26710 0.30586 0.32323 0.34183 0.34232 0.34266 0.34410 0.34525 0.34972 0.34998 0.35118 0.35390 0.35435 0.35757 0.39464 0.40695 0.41984 0.43865 0.44456 0.45003 0.45878 0.46997 0.47703 0.49741 0.51446 0.53228 0.54734 0.88243 RFO step: Lambda=-2.17297842D-06. 1 2 3 0.00231525 0.00000452 0.00000000 0.00000203 0.00000125 0.00000125 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63978 2.82586 2.37548 2.62847 2.54619 2.74125 2.69658 2.71034 2.70676 2.64848 2.71554 2.82106 2.07170 2.63332 2.06740 2.06539 2.63654 2.07133 2.70991 2.06762 2.88147 2.08792 2.08792 2.07284 2.08839 2.08484 2.08483 2.02119 2.04961 2.08102 2.05496 2.14721 2.13767 2.06591 2.07960 2.09838 2.05825 2.12656 2.10313 2.10473 2.07533 2.10495 2.05023 2.12800 2.09930 2.07015 2.11374 2.08205 2.08601 2.11512 2.14358 1.95543 2.18417 2.07586 2.12070 2.08662 1.86267 1.88848 1.88842 1.96720 1.96721 1.88691 2.16622 2.02494 2.09203 1.91485 1.93672 1.93673 1.89033 1.89034 1.89362 0.00294 3.13863 -3.14155 -1.02018 1.02027 -0.00001 3.14159 0.00000 -3.14159 -3.14156 0.00003 0.00002 -3.14158 -0.00009 -3.14156 3.14152 0.00005 -0.00002 3.14159 3.14156 -0.00002 3.14157 -0.00003 -0.00002 3.14157 0.00015 -3.14157 -3.14142 0.00005 -0.00013 3.14159 3.14143 -0.00003 -3.13863 -0.00310 0.00299 3.13851 0.00007 3.14153 -3.14152 -0.00006 0.00002 -3.14157 -3.14159 0.00001 -0.00001 3.14159 3.14158 -0.00001 -3.14155 -1.05334 1.05341 1.07094 -3.12403 -1.01728 -1.07093 1.01729 3.12404 -0.00016 -0.00011 0.00026 -0.00001 0.00018 0.00037 0.00017 0.00005 0.00012 0.00005 0.00002 0.00026 0.00002 0.00007 0.00001 0.00006 0.00015 0.00001 0.00006 0.00009 0.00010 0.00007 0.00007 0.00004 0.00009 0.00007 0.00007 0.00007 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00017 -0.00015 -0.00007 -0.00004 0.00011 0.00002 -0.00002 -0.00001 0.00002 0.00014 -0.00016 0.00014 0.00004 -0.00018 -0.00001 0.00005 -0.00004 -0.00009 0.00005 0.00004 0.00002 -0.00009 0.00007 0.00007 0.00001 0.00003 -0.00004 -0.00006 0.00000 0.00002 -0.00006 0.00005 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 -0.00017 0.00018 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00018 0.00018 -0.00018 0.00018 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00005 0.00003 -0.00026 -0.00221 0.00027 -0.00038 0.00034 0.00107 0.00015 -0.00007 0.00031 0.00004 0.00007 0.00018 0.00007 0.00002 0.00004 0.00015 0.00034 0.00006 -0.00009 0.00014 0.00049 0.00030 0.00030 0.00005 0.00006 0.00013 0.00013 0.00077 0.00010 0.00016 -0.00023 0.00007 0.00005 0.00044 -0.00049 -0.00010 -0.00017 0.00027 0.00003 -0.00007 0.00005 0.00012 0.00057 -0.00069 0.00028 0.00012 -0.00041 0.00003 0.00026 -0.00029 0.00008 -0.00018 0.00009 0.00015 -0.00053 0.00038 0.00054 0.00081 0.00087 -0.00055 -0.00057 -0.00096 -0.00009 -0.00027 0.00037 -0.00040 0.00001 0.00001 0.00016 0.00015 0.00007 -0.00282 0.00285 -0.00001 0.00010 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00009 -0.00003 0.00007 -0.00005 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00014 -0.00003 -0.00016 -0.00005 0.00014 0.00001 0.00016 0.00003 -0.00292 0.00291 -0.00294 0.00289 -0.00007 0.00005 -0.00007 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00008 0.00002 -0.00106 -0.00111 -0.00100 0.00105 0.00100 0.00111 -0.00021 0.00078 0.00002 0.00005 0.00011 0.00001 0.00020 0.00003 -0.00009 0.00004 -0.00019 0.00037 -0.00002 0.00014 -0.00003 0.00003 0.00007 -0.00003 -0.00004 0.00011 -0.00003 -0.00004 -0.00004 0.00002 0.00015 0.00008 0.00008 -0.00013 -0.00001 0.00014 0.00011 -0.00025 -0.00010 0.00034 -0.00024 -0.00031 0.00007 0.00023 0.00008 -0.00008 0.00000 0.00004 0.00053 -0.00057 0.00028 0.00047 -0.00075 -0.00001 0.00016 -0.00015 -0.00037 0.00031 0.00006 -0.00008 -0.00018 0.00025 0.00019 -0.00004 -0.00004 -0.00022 -0.00021 0.00032 0.00009 -0.00021 0.00012 0.00045 -0.00021 -0.00021 0.00009 0.00009 -0.00020 -0.00010 0.00011 -0.00001 -0.00017 0.00016 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00014 -0.00008 0.00013 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00027 -0.00027 0.00005 0.00032 -0.00022 -0.00005 0.00022 -0.00032 -0.00047 -0.00143 0.00029 -0.00033 0.00045 0.00108 0.00035 -0.00004 0.00022 0.00008 -0.00011 0.00054 0.00005 0.00017 0.00001 0.00018 0.00041 0.00003 -0.00013 0.00024 0.00045 0.00026 0.00026 0.00008 0.00021 0.00021 0.00021 0.00064 0.00008 0.00031 -0.00013 -0.00018 -0.00005 0.00078 -0.00073 -0.00041 -0.00009 0.00050 0.00011 -0.00015 0.00004 0.00016 0.00110 -0.00126 0.00056 0.00059 -0.00116 0.00002 0.00042 -0.00044 -0.00028 0.00014 0.00016 0.00007 -0.00070 0.00063 0.00073 0.00077 0.00083 -0.00076 -0.00078 -0.00063 0.00000 -0.00049 0.00049 0.00005 -0.00019 -0.00020 0.00025 0.00024 -0.00013 -0.00292 0.00296 -0.00002 -0.00008 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00009 -0.00004 0.00007 -0.00005 0.00002 0.00001 0.00004 0.00002 0.00002 0.00003 0.00002 0.00002 -0.00014 -0.00002 -0.00017 -0.00004 0.00014 0.00000 0.00016 0.00003 -0.00299 0.00305 -0.00302 0.00302 -0.00007 0.00006 -0.00007 0.00006 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00019 -0.00024 -0.00101 -0.00079 -0.00122 0.00101 0.00123 0.00080 2.63931 2.82444 2.37577 2.62814 2.54664 2.74233 2.69693 2.71029 2.70698 2.64855 2.71543 2.82160 2.07175 2.63349 2.06741 2.06557 2.63695 2.07136 2.70978 2.06786 2.88192 2.08818 2.08818 2.07291 2.08860 2.08505 2.08505 2.02183 2.04969 2.08132 2.05483 2.14703 2.13762 2.06668 2.07888 2.09797 2.05816 2.12706 2.10324 2.10457 2.07537 2.10510 2.05133 2.12675 2.09986 2.07074 2.11259 2.08207 2.08643 2.11468 2.14330 1.95556 2.18432 2.07593 2.12000 2.08725 1.86340 1.88925 1.88925 1.96643 1.96643 1.88627 2.16622 2.02445 2.09251 1.91490 1.93653 1.93653 1.89058 1.89058 1.89349 0.00002 3.14158 -3.14157 -1.02025 1.02030 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14156 -0.00006 -0.00003 3.14154 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 -1.05315 1.05317 1.06993 -3.12483 -1.01851 -1.06992 1.01851 3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000372 0.000084 0.009054 0.002314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.133496e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 6 6 6 7 8 8 9 10 10 12 12 13 13 13 14 15 15 15 11 13 11 5 14 5 7 10 8 7 9 11 16 9 17 18 12 19 14 20 15 21 22 23 24 25 26 1.3969 1.4954 1.257 1.3909 1.3474 1.4506 1.427 1.4342 1.4324 1.4015 1.437 1.4928 1.0963 1.3935 1.094 1.093 1.3952 1.0961 1.434 1.0941 1.5248 1.1049 1.1049 1.0969 1.1051 1.1032 1.1032 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 11 5 5 5 7 3 3 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 12 1 1 2 10 10 14 1 1 1 15 15 21 3 3 12 13 13 13 24 24 25 1 3 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 13 13 13 14 14 14 15 15 15 15 15 15 13 14 7 10 10 4 8 8 9 11 11 6 16 16 9 17 17 8 18 18 12 19 19 2 6 6 14 20 20 15 21 22 21 22 22 12 23 23 24 25 26 25 26 26 115.8058 117.4338 119.2336 117.7405 123.026 122.4796 118.3678 119.1525 120.2282 117.929 121.8428 120.5003 120.5921 118.9077 120.6046 117.4697 121.9257 120.2809 118.6106 121.1085 119.2929 119.5194 121.1877 122.8179 112.0376 125.1435 118.938 121.5074 119.5546 106.7231 108.202 108.1985 112.7121 112.7128 108.1117 124.1151 116.0206 119.8643 109.7127 110.966 110.9663 108.3081 108.3084 108.4965 -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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 13 13 11 11 11 14 14 5 5 7 7 10 10 5 5 10 10 5 5 7 7 3 3 4 4 9 9 11 11 7 7 11 11 7 7 9 9 5 5 17 17 4 4 19 19 10 10 20 20 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 11 11 13 13 13 5 5 14 14 5 5 5 5 7 7 7 7 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 2 6 15 21 22 4 8 12 23 3 8 3 8 6 16 6 16 12 19 12 19 9 17 9 17 4 16 4 16 8 18 8 18 1 2 1 2 6 18 6 18 14 20 14 20 3 23 3 23 24 25 26 24 25 26 24 25 0.1683 179.8301 -179.9978 -58.4518 58.4574 -0.0005 179.9998 0.0002 -180.0 -179.9981 0.0016 0.0009 -179.9994 -0.0053 180.0019 179.9957 0.0029 -0.0011 179.9997 179.9979 -0.0014 -180.0013 -0.0015 -0.001 179.9988 0.0083 -179.9987 -179.9902 0.0027 -0.0077 -180.0 179.9908 -0.0016 180.1698 -0.1779 0.1713 179.8236 0.004 179.9962 180.0042 -0.0037 0.0009 -179.9989 180.0001 0.0004 -0.0004 -180.0002 -180.0007 -0.0005 -179.9977 -60.3519 60.356 61.3602 -178.994 -58.2861 -61.3595 58.2863 -DE/DX = -0.0002|-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|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302011 0.000000 6.248353 6.410896 0.000000 4.759986 4.264204 2.409952 0.000000 4.943757 5.081720 1.346517 1.410698 0.000000 2.334784 2.384324 4.168127 2.427055 2.821800 0.000000 3.632115 2.860842 3.683342 1.405086 2.442658 1.391943 0.000000 4.054218 4.794035 2.372908 2.403246 1.392103 2.413174 2.775251 0.000000 2.657481 3.616544 3.658186 2.788669 2.434906 1.389356 2.403603 1.396993 0.000000 6.040510 5.178280 2.782513 1.401447 2.411536 3.717226 2.449655 3.674636 4.189940 0.000000 1.368473 1.238438 5.621983 3.758593 4.275700 1.453905 2.467433 3.745893 2.465046 4.917083 0.000000 7.176113 6.519510 2.414325 2.417696 2.763803 4.844579 3.712132 4.155775 5.019816 1.387477 6.153333 0.000000 1.431660 2.718925 7.673435 6.078329 6.360084 3.663063 4.844964 5.483023 4.087155 7.292060 2.386265 8.492953 0.000000 7.207435 6.990699 1.352719 2.730491 2.316319 4.967058 4.135194 3.598215 4.751208 2.366546 6.391027 1.380157 8.602305 0.000000 2.398514 4.207159 8.402906 7.131589 7.162667 4.719030 6.030393 6.074677 4.746177 8.433863 3.674444 9.539192 1.513788 9.469262 0.000000 4.025221 2.577138 4.564418 2.159317 3.424292 2.155323 1.088536 3.863748 3.392608 2.685317 2.689238 4.066659 5.019950 4.780940 6.363097 0.000000 4.661587 5.732250 2.616766 3.396369 2.151152 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80922 -18.75787 -14.00008 -10.02739 -9.95470 -9.94441 -9.94178 -9.92907 -9.92733 -9.92729 -9.92192 -9.92034 -9.91484 -9.90858 -9.89355 -1.02984 -0.94501 -0.88789 -0.80128 -0.75503 -0.73072 -0.70232 -0.68837 -0.62790 -0.59307 -0.58274 -0.55973 -0.52573 -0.49864 -0.48852 -0.47129 -0.45090 -0.43916 -0.41324 -0.40401 -0.39625 -0.39483 -0.38131 -0.37724 -0.37334 -0.36101 -0.35774 -0.33473 -0.32918 -0.32232 -0.31137 -0.29944 -0.28988 -0.26132 -0.24883 -0.23063 -0.21846 -0.20625 -0.10465 -0.07364 -0.03382 -0.00692 0.06095 0.07583 0.08746 0.09919 0.10404 0.10910 0.12822 0.13227 0.13378 0.15261 0.15479 0.16603 0.16983 0.18298 0.18690 0.18848 0.19477 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-0.02842 0.00439 0.01669 -0.06116 -0.17384 -0.13777 0.04789 0.06176 0.09620 -0.56836 0.01626 0.59117 0.72574 0.13743 -0.00340 0.15654 -0.96730 -0.32804 0.83479 0.38526 -0.06240 -0.53180 -0.37673 -1.81100 0.57226 -0.94040 0.36885 -0.03142 -0.02315 0.04650 0.02420 0.16462 -0.16539 0.09522 0.00779 -0.03524 0.03417 -0.00047 0.10787 -0.02995 0.00078 0.04304 -0.08352 0.00524 0.01151 -0.10045 -0.09373 0.01793 0.00491 -0.00814 -0.00367 -0.00001 -0.00372 -0.00445 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85936 0.94507 0.88042 1.00640 1.19405 1.26042 0.15116 0.36910 0.46187 1.13249 0.85920 0.97260 0.85284 1.30711 1.06753 1.01738 0.43603 0.22302 0.37748 1.15972 0.83031 0.88787 0.73901 0.93920 1.17577 0.82534 -0.11962 0.28324 0.27758 1.17425 0.81378 0.76035 0.35294 0.94331 0.93470 0.78404 -0.14595 -0.25321 0.20994 1.17428 0.81377 0.77151 0.31894 0.91249 0.93880 0.78516 0.01984 0.09833 0.20753 1.17425 0.81379 0.75687 0.43040 0.91399 0.94261 0.80199 -0.05274 -0.23389 0.23049 1.17434 0.81385 0.75138 0.59920 0.92651 0.96439 0.73782 0.14293 0.21523 0.21299 1.17436 0.81396 0.75531 0.53121 0.92726 0.95656 0.74725 -0.01341 0.18294 0.22547 1.17435 0.81394 0.75334 0.56647 0.95690 0.93654 0.73701 0.10200 0.07991 0.22463 1.17437 0.81397 0.75963 0.52721 0.93795 0.95665 0.72952 0.01165 0.19194 0.22381 1.17450 0.81380 0.80383 0.18623 0.90267 0.84616 0.74806 0.07018 0.10437 0.16846 1.17433 0.81410 0.75642 0.49059 0.94797 0.93716 0.76503 0.06245 -0.00668 0.24019 1.17433 0.81424 0.74977 0.56965 0.69879 0.93427 0.98695 0.01011 0.08710 0.19904 1.17439 0.81411 0.77131 0.48633 0.93484 0.92557 0.74287 0.15979 0.15689 0.21487 1.17418 0.81433 0.72675 0.67289 0.91144 0.88761 0.93882 0.18066 0.14832 0.22830 0.51332 0.20948 0.51506 0.22201 0.51457 0.20568 0.51911 0.22694 0.51758 0.24056 0.51758 0.25611 0.51759 0.25609 0.52156 0.22660 0.51165 0.27068 0.51258 0.25813 0.51259 0.25812 0.4710 0.3269 0.0041 0.5733 -66.9911 -89.9276 -88.7869 -14.5808 0.0003 0.0096 14.9108 -8.0257 -6.8851 -14.5808 0.0003 0.0096 1.4520 0.1628 -0.0278 -20.8790 15.9492 0.0912 2.2117 2.1183 -0.0006 -0.0025 -3963.6291 -749.0317 -103.8841 -76.4286 -0.1054 -58.1952 0.0619 -0.0313 -0.0232 -974.8398 -832.1294 -149.1764 0.0647 -0.0431 19.2404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331290 0.000000 6.397899 6.526936 0.000000 4.852477 4.307148 2.491169 0.000000 5.051205 5.152821 1.390924 1.450606 0.000000 2.396842 2.443183 4.237638 2.455720 2.847326 0.000000 3.682918 2.880560 3.771900 1.426968 2.482402 1.401513 0.000000 4.169616 4.895151 2.424770 2.486005 1.432354 2.454839 2.845253 0.000000 2.776124 3.728870 3.705025 2.849238 2.454751 1.437004 2.461113 1.393493 0.000000 6.163210 5.247534 2.866738 1.434248 2.469446 3.786140 2.514797 3.779097 4.282371 0.000000 1.396911 1.257047 5.730390 3.804631 4.339873 1.492839 2.480467 3.831106 2.560691 4.994995 0.000000 7.292341 6.589199 2.457482 2.441673 2.792897 4.896345 3.768589 4.225251 5.078767 1.395196 6.225276 0.000000 1.495382 2.744516 7.880281 6.206900 6.521731 3.775551 4.927086 5.664164 4.270764 7.441550 2.450761 8.644478 0.000000 7.341197 7.091768 1.347384 2.790810 2.340300 5.027829 4.215683 3.644337 4.794552 2.437039 6.484922 1.434022 8.785609 0.000000 2.423514 4.235140 8.603379 7.258366 7.317792 4.808251 6.104882 6.237212 4.898393 8.585242 3.721573 9.691559 1.524806 9.647400 0.000000 4.025998 2.537695 4.679673 2.197819 3.483704 2.156751 1.096298 3.941289 3.448818 2.778670 2.655094 4.162217 5.031065 4.901440 6.373578 0.000000 4.838393 5.870798 2.610185 3.463437 2.166609 3.460987 3.938885 1.094021 2.179698 4.634143 4.736224 4.828126 6.303111 3.951851 6.652087 5.035060 0.000000 2.401886 4.021033 4.592873 3.941776 3.453260 2.182588 3.437753 2.170287 1.092955 5.375211 2.765259 6.147999 3.808715 5.770558 4.131202 4.330607 2.536729 0.000000 6.416291 5.108119 3.962837 2.192645 3.468037 4.156129 2.762713 4.671691 4.942255 1.096102 5.123568 2.175285 7.557114 3.444662 8.825256 2.574816 5.604672 6.016104 0.000000 8.290534 7.411420 3.423930 3.448280 3.885489 5.895865 4.683257 5.317669 6.159065 2.176984 7.162712 1.094136 9.603398 2.191208 10.703536 4.906375 5.890959 7.233687 2.534614 0.000000 2.118757 2.680998 8.226012 6.414638 6.858015 4.083486 5.087977 6.113595 4.745447 7.566070 2.701422 8.813651 1.104881 9.054442 2.201533 5.049978 6.814736 4.402358 7.587081 9.729061 0.000000 2.118711 2.683100 8.229304 6.417961 6.861031 4.085248 5.090839 6.115758 4.746857 7.569882 2.701407 8.817647 1.104881 9.058201 2.201541 5.052917 6.816628 4.402554 7.590969 9.733284 1.789000 0.000000 8.366413 8.186561 2.077344 3.887622 3.320752 6.088049 5.311977 4.500659 5.745721 3.430631 7.557268 2.196843 9.826192 1.096897 10.633442 5.988100 4.603864 6.665622 4.355924 2.519904 10.110446 10.114301 0.000000 3.395911 4.874579 9.682718 8.247116 8.380843 5.791538 7.032431 7.330713 5.980257 9.537011 4.582152 10.687789 2.164056 10.701013 1.105131 7.192383 7.757217 5.235054 9.704447 11.679214 2.550772 2.550778 11.700642 0.000000 2.678522 4.660890 8.460890 7.297428 7.229370 4.906474 6.239477 6.076758 4.807385 8.655803 4.001943 9.694456 2.178542 9.555924 1.103248 6.609808 6.393035 3.958380 8.972015 10.726825 3.115160 2.549648 10.506370 1.790101 0.000000 2.678560 4.659677 8.457686 7.294501 7.226505 4.905004 6.237137 6.074580 4.805992 8.652464 4.001952 9.690815 2.178545 9.552357 1.103247 6.607556 6.391017 3.958165 8.968719 10.722986 2.549641 3.115167 10.502654 1.790103 1.790695 0.000000 1.8976390 0.2730745 0.2394525 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5647 LenP2D= 19074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.45D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.970923210476 -667.960571043057 0.010352167419 -668.106260733200 -0.145689690143 -668.126572762031 -0.020312028832 -668.210389917065 -0.083817155033 -668.213025130247 -0.002635213182 -668.213383920794 -0.000358790548 -668.213566992051 -0.000183071257 -668.213581878873 -0.000014886822 -668.213605720890 -0.000023842017 -668.213605473881 0.000000247009 -668.213605942264 -0.000000468382 -668.213605976142 -0.000000033878 -668.213606011086 -0.000000034944 -668.213606012646 -0.000000001560 -668.213606012695 -0.000000000049 -668.213606012703 -0.000000000008 -668.213606012707 -0.000000000004 -668.213606013 18 6.660938061635e+02 -3.369057627547e+03 1.129328788916e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.85307805e-01 1.28600518e-01 1.60477898e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007928963 -0.020465519 -0.000036521 0.011106830 0.027407200 -0.000021199 -0.034304741 -0.017412222 0.000002830 0.007642918 0.019311607 0.000034782 0.002005461 0.000691830 0.000016754 -0.004805885 0.015828158 0.000004777 0.009382657 0.009300291 -0.000040700 0.029232909 -0.023643767 -0.000078108 -0.019826151 -0.039000324 0.000020967 -0.013709115 0.020152817 0.000006990 -0.005140740 0.001291318 0.000052859 0.003105012 0.030098921 -0.000001441 0.027076013 0.005428031 -0.000001356 -0.001495696 -0.041445222 -0.000004063 -0.005422168 -0.008308129 0.000001607 0.003295995 0.004534653 0.000002639 -0.004515433 -0.003225943 0.000007602 0.006330859 0.002136192 -0.000005344 0.003658303 0.005651324 -0.000002213 -0.005942458 0.003424636 0.000008882 0.000358399 0.007505071 -0.003400491 0.000357082 0.007514834 0.003424833 -0.007392579 -0.003459957 0.000003520 0.005883940 0.002504036 0.000007764 0.000516767 -0.002907696 0.005907382 0.000530782 -0.002912139 -0.005912751 0.041445222 0.012245914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.229948366856 -668.230014882347 -0.000066515490 -668.230009177114 0.000005705233 -668.230015912964 -0.000006735850 -668.229991337115 0.000024575849 -668.229991236108 0.000000101007 -668.229991480603 -0.000000244495 -668.229991501895 -0.000000021292 -668.229991534240 -0.000000032346 -668.229991534498 -0.000000000258 -668.229991534553 -0.000000000055 -668.229991534572 -0.000000000018 -668.229991535 12 6.649987242188e+02 -3.335069370019e+03 1.113081604089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807993 -18.760483 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-0.18827 -0.06919 0.02019 -0.02324 0.02273 0.00009 0.09509 -0.02578 0.00010 0.05380 -0.07312 -0.00157 0.00823 -0.09973 -0.08899 0.01919 -0.00244 0.00817 -0.00503 -0.00015 -0.00338 -0.00418 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85927 0.95023 0.90345 0.98379 1.17528 1.25447 0.17866 0.37784 0.47065 1.13253 0.85916 0.97474 0.85979 1.29795 1.05737 1.02050 0.43825 0.23065 0.38500 1.15980 0.83025 0.89173 0.76011 0.92651 1.16246 0.82096 -0.09604 0.27601 0.28374 1.17433 0.81386 0.75621 0.41211 0.92777 0.91348 0.77471 -0.14000 -0.27358 0.21683 1.17440 0.81385 0.76569 0.41135 0.88636 0.91714 0.76936 0.02130 0.07691 0.21729 1.17434 0.81388 0.75284 0.47789 0.89376 0.92477 0.79285 -0.06188 -0.22653 0.23577 1.17437 0.81388 0.75092 0.61328 0.91718 0.95953 0.73410 0.12854 0.20699 0.22035 1.17440 0.81400 0.75572 0.54362 0.91775 0.94776 0.74509 -0.00533 0.16981 0.22946 1.17440 0.81399 0.75357 0.57663 0.95381 0.91671 0.73557 0.09974 0.07682 0.22839 1.17442 0.81402 0.75944 0.53606 0.92566 0.94694 0.72842 0.01777 0.18088 0.22971 1.17460 0.81383 0.80233 0.24357 0.88458 0.83461 0.73316 0.06620 0.09382 0.17542 1.17440 0.81415 0.75616 0.51520 0.93971 0.91716 0.75658 0.05994 -0.00149 0.24707 1.17444 0.81421 0.75105 0.59892 0.67229 0.92142 0.97940 0.02283 0.08815 0.19901 1.17445 0.81415 0.77205 0.50545 0.93146 0.90595 0.73620 0.14550 0.15730 0.21958 1.17422 0.81436 0.72598 0.68300 0.90377 0.88132 0.93613 0.17862 0.14643 0.22991 0.50884 0.21536 0.51111 0.22539 0.51128 0.21418 0.51420 0.23437 0.51323 0.25408 0.51279 0.25628 0.51281 0.25633 0.51598 0.24117 0.50721 0.27916 0.50874 0.26064 0.50874 0.26063 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.286038 -0.255951 -0.015519 0.424272 -0.053655 0.222311 -0.519154 -0.292271 -0.329630 -0.313320 0.177886 -0.178870 -0.221721 -0.362093 -0.673740 0.275794 0.263503 0.274539 0.251432 0.232693 0.230934 0.230863 0.242848 0.213634 0.230619 0.230635 0.00000 2.24182598e-01 1.41886101e-01 -6.50766055e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5698 0.3606 -0.0017 0.6744 -65.5472 -89.4185 -89.6106 -13.9118 0.0062 -0.0087 15.9782 -7.8930 -8.0852 -13.9118 0.0062 -0.0087 11.4305 2.7562 -0.2934 -19.5025 18.0139 -0.1915 4.2580 2.8689 -0.1042 -0.0017 -4057.6329 -767.9294 -105.8278 -76.0202 -0.4183 -57.3036 -0.2025 -0.7821 -0.0713 -1005.6857 -866.6430 -154.3553 -0.0937 -0.2904 18.8687 0 -668.2299915 8.355E-9 1.456E-4 11.8794369,-5.8682826,-6.0111543,-10.3430846,0.0045836,-0.0064609 C01 [X(C12H11N1O2)] 0.2241826 0.1418861 -0.0006508 @ 0.000039153 0.000239765 0.000202035 0.000113648 0.000236829 0.000274277 0.000095333 -0.000073551 0.000003842 -0.000003741 0.000241655 -0.000021597 -0.000259769 -0.000400447 0.000001083 -0.000062356 -0.000162866 0.000194178 0.000110877 0.000060279 0.000033387 -0.000046566 -0.000055825 -0.000014521 -0.000043423 0.000195620 0.000035309 0.000147054 0.000120991 -0.000003192 0.000161969 -0.000263649 -0.000713248 -0.000097861 -0.000143638 0.000002550 -0.000377736 -0.000133449 0.000013306 -0.000100072 0.000146671 -0.000001367 0.000120101 0.000009001 0.000007499 0.000000657 0.000020979 0.000000051 0.000139218 -0.000034560 -0.000002334 -0.000016275 -0.000120891 -0.000003132 -0.000039825 0.000020918 -0.000000947 -0.000030998 0.000120468 0.000000848 0.000068464 0.000044419 -0.000040127 0.000087052 0.000044357 0.000036485 -0.000015251 -0.000062916 -0.000000402 0.000088660 0.000023288 -0.000001671 -0.000038932 -0.000036128 0.000055855 -0.000039380 -0.000037318 -0.000058167 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000094670 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1664.inp" -scrdir="/scratch/" chk=000094670-Freq.chk nprocshared=4 mem=3GB #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 000094670 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 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 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| 0.000714 0.000146 0.009504 0.003297 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.380177e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 888.7590631499 172 404 172 53 53 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331289 0.000000 6.397899 6.526936 0.000000 4.852477 4.307149 2.491168 0.000000 5.051205 5.152821 1.390924 1.450606 0.000000 2.396841 2.443182 4.237638 2.455721 2.847326 0.000000 3.682918 2.880561 3.771899 1.426969 2.482402 1.401513 0.000000 4.169615 4.895151 2.424770 2.486005 1.432353 2.454840 2.845252 0.000000 2.776124 3.728870 3.705024 2.849238 2.454751 1.437005 2.461113 1.393492 0.000000 6.163209 5.247534 2.866738 1.434247 2.469446 3.786140 2.514797 3.779097 4.282371 0.000000 1.396911 1.257047 5.730390 3.804632 4.339873 1.492839 2.480468 3.831106 2.560692 4.994995 0.000000 7.292341 6.589198 2.457482 2.441673 2.792898 4.896345 3.768588 4.225251 5.078767 1.395196 6.225276 0.000000 1.495383 2.744516 7.880281 6.206900 6.521731 3.775551 4.927086 5.664165 4.270764 7.441550 2.450761 8.644478 0.000000 7.341197 7.091768 1.347384 2.790809 2.340301 5.027829 4.215682 3.644337 4.794552 2.437039 6.484922 1.434022 8.785610 0.000000 2.423514 4.235140 8.603379 7.258367 7.317792 4.808251 6.104883 6.237212 4.898393 8.585243 3.721573 9.691559 1.524806 9.647401 0.000000 4.025998 2.537695 4.679673 2.197819 3.483704 2.156751 1.096299 3.941289 3.448818 2.778669 2.655095 4.162217 5.031066 4.901440 6.373578 0.000000 4.838393 5.870798 2.610184 3.463436 2.166608 3.460987 3.938885 1.094021 2.179698 4.634143 4.736225 4.828126 6.303112 3.951850 6.652088 5.035060 0.000000 2.401886 4.021033 4.592873 3.941777 3.453259 2.182589 3.437754 2.170287 1.092955 5.375211 2.765260 6.147999 3.808716 5.770558 4.131203 4.330608 2.536729 0.000000 6.416290 5.108119 3.962837 2.192645 3.468037 4.156129 2.762713 4.671691 4.942255 1.096101 5.123568 2.175284 7.557115 3.444661 8.825257 2.574816 5.604671 6.016104 0.000000 8.290533 7.411419 3.423930 3.448280 3.885489 5.895865 4.683256 5.317668 6.159064 2.176984 7.162712 1.094135 9.603398 2.191207 10.703536 4.906375 5.890958 7.233687 2.534613 0.000000 2.118757 2.680998 8.226012 6.414638 6.858014 4.083485 5.087977 6.113594 4.745447 7.566069 2.701422 8.813650 1.104880 9.054442 2.201532 5.049978 6.814736 4.402358 7.587081 9.729060 0.000000 2.118711 2.683099 8.229303 6.417961 6.861030 4.085248 5.090839 6.115758 4.746856 7.569881 2.701407 8.817646 1.104880 9.058200 2.201541 5.052917 6.816628 4.402554 7.590969 9.733283 1.789000 0.000000 8.366412 8.186560 2.077344 3.887621 3.320752 6.088049 5.311976 4.500659 5.745721 3.430631 7.557267 2.196842 9.826192 1.096897 10.633442 5.988100 4.603864 6.665622 4.355923 2.519903 10.110446 10.114300 0.000000 3.395911 4.874579 9.682717 8.247116 8.380842 5.791537 7.032431 7.330713 5.980256 9.537010 4.582151 10.687788 2.164055 10.701013 1.105130 7.192383 7.757217 5.235054 9.704446 11.679213 2.550771 2.550778 11.700641 0.000000 2.678522 4.660890 8.460890 7.297428 7.229370 4.906473 6.239477 6.076758 4.807384 8.655803 4.001943 9.694455 2.178543 9.555924 1.103249 6.609808 6.393035 3.958380 8.972015 10.726824 3.115159 2.549648 10.506369 1.790101 0.000000 2.678560 4.659677 8.457685 7.294501 7.226505 4.905003 6.237137 6.074579 4.805992 8.652464 4.001952 9.690815 2.178545 9.552357 1.103246 6.607556 6.391017 3.958165 8.968719 10.722986 2.549640 3.115166 10.502653 1.790102 1.790695 0.000000 C12H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,9,8,14,7,4,6,5,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHH/rB:;;;s3s4;;s4s6;s5;s6s8;s4;s1s2s6;s10;s1;s3s12;s13;s7;s8;s9;s10;s12;s13;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8976390 0.2730745 0.2394525 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= 6328 NPrTT= 32733 LenC2= 5647 LenP2D= 19074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.45D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.998690642701 -667.958295334427 0.040395308273 -668.115036860273 -0.156741525846 -668.142762073975 -0.027725213702 -668.225530516191 -0.082768442216 -668.229385271429 -0.003854755238 -668.229795359704 -0.000410088275 -668.229961663646 -0.000166303942 -668.229983211819 -0.000021548172 -668.229988863061 -0.000005651243 -668.229988353548 0.000000509513 -668.229989091097 -0.000000737549 -668.229989107282 -0.000000016185 -668.229989152015 -0.000000044733 -668.229989153854 -0.000000001839 -668.229989153949 -0.000000000094 -668.229989153950 -0.000000000002 -668.229989153954 -0.000000000003 -668.229989154 18 6.649987602798e+02 -3.335069474632e+03 1.113081662048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 6.17D+02 1.71D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.50D+02 2.74D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 8.15D-01 9.37D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 5.21D-04 2.10D-03. 61 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 6.61D-08 2.92D-05. 12 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 6.83D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.35D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 387 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.362 4.907 139.918 0.074 0.027 65.002 453.753 5.402 323.544 0.225 0.121 98.994 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1109.500S 2017-06-21T04:50:16.000+02:00 -18.80799 -18.76048 -14.00725 -10.03109 -9.95990 -9.95407 -9.94836 -9.93667 -9.93618 -9.93483 -9.92684 -9.92652 -9.92212 -9.91662 -9.89910 -1.00812 -0.93015 -0.87502 -0.79046 -0.74596 -0.71784 -0.69474 -0.68598 -0.61728 -0.58758 -0.57604 -0.55398 -0.52297 -0.48910 -0.48204 -0.46422 -0.43869 -0.43197 -0.40822 -0.40410 -0.39291 -0.38758 -0.38111 -0.37286 -0.37077 -0.36078 -0.35345 -0.33663 -0.32740 -0.32023 -0.30826 -0.30244 -0.28664 -0.25907 -0.24235 -0.23107 -0.22209 -0.21136 -0.10448 -0.07890 -0.03914 -0.01519 0.04902 0.05101 0.08425 0.09764 0.10208 0.10396 0.11739 0.12172 0.12828 0.14523 0.14961 0.15891 0.16006 0.17117 0.17687 0.18624 0.18740 0.19919 0.20139 0.21416 0.22386 0.22794 0.23894 0.25658 0.25744 0.26725 0.26750 0.27883 0.29101 0.29243 0.29419 0.30236 0.31170 0.32280 0.33906 0.33966 0.34190 0.34898 0.35043 0.35671 0.36589 0.37916 0.39448 0.39643 0.39711 0.39909 0.40857 0.42120 0.43053 0.43691 0.45144 0.48391 0.49911 0.50365 0.51478 0.51553 0.53658 0.55321 0.59327 0.59703 0.62232 0.63770 0.65014 0.66711 0.67726 0.72045 0.72189 0.73456 0.75150 0.79405 0.81989 0.83512 0.85116 0.86282 0.88444 0.89671 0.92250 0.95088 0.95788 0.97099 0.97415 1.00739 1.02734 1.06112 1.06138 1.07672 1.08238 1.10474 1.12615 1.13585 1.18748 1.22319 1.25142 1.27942 1.34814 1.38433 1.44113 1.47078 1.66829 1.75320 22.25954 22.44001 22.48235 22.49206 22.53824 22.57961 22.60694 22.62108 22.64806 22.71191 22.73345 22.77283 31.53533 41.51243 41.55394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.286029 -0.255943 -0.015533 0.424276 -0.053644 0.222306 -0.519152 -0.292265 -0.329640 -0.313319 0.177873 -0.178878 -0.221731 -0.362085 -0.673738 0.275789 0.263502 0.274543 0.251432 0.232695 0.230937 0.230867 0.242850 0.213635 0.230618 0.230634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.286029 -0.255943 -0.015533 0.424276 -0.053644 0.222306 -0.243363 -0.028763 -0.055096 -0.061887 0.177873 0.053817 0.240073 -0.119236 0.001150 0.00000 -2.22022509e-01 1.45223695e-01 7.67377576e-04 2.48361537e+02 4.90665744e+00 1.39918361e+02 7.36386000e-02 2.67999276e-02 6.50017523e+01 -14.0965 -9.2875 -0.0006 -0.0005 0.0006 3.8386 27.1027 59.0692 78.7172 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0996 59.0356 78.7152 87.3628 133.9152 175.6100 205.0062 237.5306 272.1543 278.3524 344.3785 370.9596 397.9956 480.4152 496.0969 503.1569 525.2732 584.5870 619.2236 630.4467 721.3232 749.6399 771.3024 793.0075 798.3167 815.3207 817.5721 865.9900 890.7447 934.2780 937.4257 954.7894 991.5921 1001.4421 1023.1508 1027.6982 1072.3172 1112.6045 1117.8682 1135.9280 1144.4857 1189.8953 1224.2509 1249.8396 1253.7928 1265.9577 1347.3299 1354.4755 1359.2820 1400.7841 1402.0055 1426.2417 1458.3695 1464.1919 1472.7049 1486.0919 1493.2695 1554.1819 1588.4763 1612.7501 1632.8099 2997.5345 3011.4191 3070.2993 3094.3685 3109.2732 3123.6652 3134.7737 3140.9261 3160.9267 3169.4755 3184.4401 3.0929 2.7880 6.5830 4.1136 2.8436 4.1400 5.1231 1.4507 3.0693 5.6868 6.7040 3.5441 3.5812 2.8311 4.2564 5.5878 6.3447 7.3944 7.7709 3.8012 3.1220 5.4262 7.5956 1.6380 1.1567 2.0773 3.8902 1.7406 5.3521 1.3857 4.3251 1.5534 1.4024 1.3444 2.3716 2.5410 3.3198 2.2392 1.7620 1.4690 1.2139 1.9403 1.8206 1.1323 2.4678 1.9135 3.1844 1.8896 1.5565 1.7357 1.8052 2.9627 3.4617 1.0401 1.0628 1.0770 3.8291 7.5737 5.9319 10.7001 7.3035 1.0358 1.0581 1.1067 1.0985 1.1027 1.0894 1.0908 1.0920 1.0887 1.0990 1.0971 0.0013 0.0057 0.0240 0.0185 0.0300 0.0752 0.1269 0.0482 0.1339 0.2596 0.4684 0.2874 0.3342 0.3850 0.6172 0.8335 1.0314 1.4889 1.7556 0.8902 0.9571 1.7966 2.6623 0.6069 0.4343 0.8136 1.5320 0.7691 2.5019 0.7127 2.2393 0.8343 0.8124 0.7944 1.4628 1.5812 2.2491 1.6331 1.2973 1.1168 0.9368 1.6186 1.6077 1.0422 2.2857 1.8068 3.4058 2.0425 1.6944 2.0066 2.0906 3.5508 4.3379 1.3138 1.3581 1.4014 5.0306 10.7786 8.8188 16.3973 11.4724 5.4836 5.6534 6.1465 6.1972 6.2807 6.2625 6.3157 6.3475 6.4090 6.5046 6.5549 0.8797 1.8912 0.7028 1.0451 2.9786 4.5108 4.9373 0.0670 4.9020 5.1064 5.0898 9.2836 0.9713 9.6160 0.4950 4.6664 0.3210 7.9622 3.6675 2.8606 11.8925 1.6541 2.9308 36.9838 0.1121 17.5000 0.9902 39.7853 26.4965 15.4180 24.8105 9.2608 3.9906 0.3482 46.2692 16.1622 192.6195 8.1678 34.7458 5.9155 7.3240 397.3668 1.7251 0.0114 26.4249 129.8956 13.0777 7.8531 3.0472 21.5583 4.1031 2.6478 23.1365 12.4447 5.2329 18.2661 29.6405 6.9794 1.8923 197.1499 36.6732 22.2460 20.2283 7.7998 31.6231 44.0229 18.4604 8.4521 0.8370 1.1869 28.6019 4.0181 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.04 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.20 -0.07 -0.19 0.16 0.07 0.19 0.16 0.00 0.00 -0.08 0.00 0.00 -0.30 0.06 0.20 -0.43 -0.06 -0.20 -0.42 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 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