Gaussian 09 GINC-KIMIK2159 CBGUSER 000118492 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30346.inp" -scrdir="/scratch/" chk=000118492.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118492 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 3 4 4 5 5 5 6 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 10 12 10 4 6 9 7 10 6 8 11 14 8 15 16 17 18 19 20 21 22 13 23 24 25 26 27 1.3705 1.4323 1.2307 1.3949 1.3949 1.4939 1.3948 1.4566 1.3949 1.3949 1.4913 1.0875 1.395 1.0869 1.0869 1.0962 1.095 1.0946 1.0953 1.0946 1.0953 1.5137 1.0957 1.0957 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 10 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 3 17 17 18 1 1 2 5 5 5 20 20 21 1 1 1 13 13 23 12 12 12 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 9 9 7 10 10 8 11 11 5 14 14 8 15 15 7 16 16 17 18 19 18 19 19 2 4 4 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 116.2172 119.9985 121.0875 118.914 119.9983 121.1541 118.8477 120.0001 120.0276 119.9723 120.0043 120.2939 119.7015 120.0084 121.8934 118.0917 119.9904 120.6896 119.3192 111.3087 111.2248 110.7468 106.2241 106.9962 110.1644 123.5953 111.1106 125.2941 111.0664 110.0694 111.249 108.7554 106.9722 108.6265 109.0131 109.4137 109.4164 109.7698 109.7758 109.4371 110.965 110.5952 110.5937 108.8549 108.8517 106.8664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 15 15 1 1 1 23 23 23 24 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 12 12 12 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 13 13 13 13 13 2 4 13 23 24 7 10 7 10 5 14 5 14 17 18 19 17 18 19 8 15 8 15 1 2 1 2 3 14 3 14 7 16 7 16 20 21 22 20 21 22 5 16 5 16 25 26 27 25 26 27 25 26 27 0.0031 -179.9626 -180.0 -59.9493 59.9404 0.0009 179.9859 -179.9959 -0.0109 0.0139 -179.8025 -179.9893 0.1943 -170.5316 -52.2888 70.5692 9.4716 127.7145 -109.4276 -0.0165 179.0339 179.9982 -0.9514 149.9747 -29.9903 -30.0401 149.9949 -0.013 179.8044 -179.9913 -0.1738 -0.0026 -179.6715 179.9757 0.3068 -32.9974 87.5041 -152.0373 147.0243 -92.4742 27.9845 0.0173 179.6908 -179.0688 0.6047 179.9783 -59.1113 59.073 60.1476 -178.942 -60.7577 -60.1842 60.7262 178.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5262 LenP2D= 17841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.57D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00387 0.00584 0.00896 0.01226 0.01618 0.01656 0.01921 0.02083 0.02126 0.02153 0.02156 0.02157 0.02159 0.02217 0.05183 0.05520 0.05739 0.05819 0.06111 0.07044 0.07171 0.07312 0.07372 0.10968 0.13580 0.15417 0.15942 0.15987 0.15999 0.16000 0.16000 0.16002 0.16004 0.16019 0.16058 0.16193 0.16468 0.21508 0.22350 0.23233 0.24071 0.24708 0.25012 0.25057 0.25462 0.29949 0.30678 0.32810 0.33316 0.34014 0.34083 0.34175 0.34197 0.34198 0.34221 0.34248 0.34261 0.34284 0.34394 0.34845 0.35006 0.35179 0.35879 0.36471 0.38482 0.40566 0.43027 0.45206 0.46445 0.46941 0.49473 0.50584 0.54796 0.92276 RFO step: Lambda=-2.37922606D-07. 1 2 3 0.00254335 0.00000403 0.00000000 0.00000364 0.00000006 0.00000006 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 A45 A46 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 2.65758 2.81703 2.38013 2.71010 2.67857 2.86788 2.68889 2.81614 2.67681 2.68140 2.86754 2.07384 2.65512 2.06527 2.07187 2.08596 2.08618 2.08643 2.08649 2.09332 2.08640 2.88312 2.08892 2.08895 2.08902 2.08547 2.08551 2.01650 2.05575 2.15680 2.07063 2.08587 2.11447 2.08285 2.06087 2.10971 2.11246 2.14759 2.06236 2.07324 2.11579 2.06507 2.10232 2.10048 2.09037 2.09234 1.92519 1.94793 1.94721 1.90242 1.90147 1.83699 2.11635 1.95429 2.21255 1.94827 1.93373 1.94648 1.87127 1.88912 1.87153 1.86412 1.89366 1.89362 1.96414 1.96374 1.88245 1.91545 1.93634 1.93694 1.89058 1.89046 1.89283 -0.00096 3.14025 3.13706 -1.02468 1.01611 -0.00153 -3.14107 3.13613 -0.00342 -0.00344 3.13748 -3.14130 -0.00037 -3.13202 -1.01443 1.03527 0.00561 2.12320 -2.11029 0.00182 -3.13598 3.14141 0.00360 3.13378 -0.00822 -0.00577 3.13542 0.00793 -3.13299 -3.11534 0.02693 -0.00747 3.13352 3.11577 -0.02642 -0.53761 1.54658 -2.65326 2.62285 -1.57614 0.50720 0.00280 -3.13819 3.14052 -0.00047 -3.14016 -1.05150 1.05413 1.06680 -3.12772 -1.02208 -1.06422 1.02444 3.13007 0.00002 0.00020 -0.00015 -0.00001 0.00003 -0.00002 0.00002 -0.00006 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00005 -0.00007 -0.00005 0.00007 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00031 0.00075 -0.00004 0.00011 0.00001 -0.00018 0.00005 -0.00050 -0.00008 -0.00005 -0.00010 -0.00004 -0.00013 -0.00004 -0.00004 -0.00015 0.00015 -0.00019 -0.00009 -0.00001 -0.00007 -0.00020 -0.00003 -0.00019 -0.00003 -0.00005 -0.00011 -0.00024 -0.00012 0.00032 -0.00020 0.00001 0.00002 -0.00003 0.00006 -0.00002 -0.00005 0.00005 0.00009 -0.00015 0.00005 -0.00023 0.00017 -0.00006 -0.00006 0.00011 0.00005 -0.00003 0.00019 -0.00037 0.00046 -0.00032 -0.00004 0.00008 -0.00004 0.00013 -0.00016 0.00017 -0.00001 -0.00002 -0.00012 -0.00016 -0.00040 -0.00007 0.00003 0.00040 0.00016 0.00017 0.00006 -0.00010 -0.00013 -0.00008 0.00006 0.00015 -0.00016 -0.00162 -0.00190 -0.00196 0.00001 0.00022 -0.00018 0.00003 -0.00007 -0.00008 0.00011 0.00010 -0.00291 -0.00336 -0.00366 -0.00310 -0.00355 -0.00385 0.00005 0.00011 -0.00016 -0.00010 -0.00023 -0.00055 -0.00002 -0.00034 0.00007 0.00008 0.00021 0.00022 -0.00001 0.00002 -0.00015 -0.00012 0.00237 0.00234 0.00219 0.00252 0.00248 0.00233 -0.00005 -0.00008 -0.00011 -0.00015 -0.00032 -0.00032 -0.00026 0.00026 0.00026 0.00032 -0.00028 -0.00028 -0.00023 -0.00009 0.00006 -0.00009 -0.00010 0.00006 0.00003 0.00003 0.00017 -0.00003 0.00001 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00005 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00008 -0.00016 0.00015 -0.00009 -0.00006 -0.00012 0.00011 0.00001 0.00000 0.00006 -0.00006 -0.00008 0.00003 0.00004 0.00006 0.00014 -0.00020 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00014 -0.00023 -0.00013 0.00028 -0.00016 0.00004 0.00011 0.00000 0.00007 -0.00005 0.00009 -0.00011 0.00001 -0.00010 -0.00005 -0.00015 -0.00001 0.00002 0.00028 -0.00001 0.00002 0.00009 0.00003 0.00002 -0.00015 0.00012 0.00022 -0.00115 -0.00125 -0.00103 0.00013 0.00005 0.00022 0.00014 0.00010 0.00016 0.00001 0.00007 -0.00101 -0.00134 -0.00095 -0.00091 -0.00125 -0.00085 -0.00023 -0.00031 -0.00016 -0.00024 -0.00054 -0.00044 -0.00062 -0.00051 -0.00022 -0.00027 -0.00016 -0.00022 0.00011 0.00011 0.00005 0.00006 0.00255 0.00271 0.00273 0.00261 0.00277 0.00279 0.00012 0.00011 0.00020 0.00019 -0.00012 -0.00008 -0.00020 0.00001 0.00006 -0.00006 -0.00036 -0.00032 -0.00043 0.00022 0.00081 -0.00013 0.00001 0.00007 -0.00015 0.00008 -0.00033 -0.00011 -0.00003 -0.00007 -0.00007 -0.00010 -0.00003 -0.00004 -0.00007 0.00016 -0.00020 -0.00008 -0.00003 -0.00002 -0.00020 -0.00007 -0.00017 -0.00005 -0.00003 -0.00003 -0.00040 0.00003 0.00023 -0.00026 -0.00012 0.00014 -0.00002 0.00007 0.00005 -0.00012 -0.00002 0.00013 -0.00011 0.00011 -0.00009 -0.00002 -0.00006 -0.00002 0.00008 0.00006 -0.00010 0.00033 -0.00060 0.00033 -0.00004 -0.00019 0.00012 0.00007 0.00013 -0.00009 0.00011 0.00008 -0.00013 -0.00012 -0.00026 -0.00046 -0.00022 0.00002 0.00042 0.00044 0.00016 0.00008 -0.00001 -0.00010 -0.00006 -0.00009 0.00026 0.00006 -0.00277 -0.00315 -0.00299 0.00014 0.00027 0.00004 0.00018 0.00003 0.00008 0.00012 0.00017 -0.00391 -0.00471 -0.00461 -0.00401 -0.00480 -0.00470 -0.00019 -0.00020 -0.00032 -0.00034 -0.00078 -0.00099 -0.00064 -0.00086 -0.00015 -0.00020 0.00005 0.00000 0.00010 0.00014 -0.00010 -0.00006 0.00493 0.00505 0.00492 0.00513 0.00526 0.00512 0.00007 0.00003 0.00009 0.00004 -0.00044 -0.00040 -0.00046 0.00028 0.00031 0.00025 -0.00064 -0.00060 -0.00066 2.65780 2.81784 2.38000 2.71011 2.67864 2.86772 2.68897 2.81581 2.67670 2.68136 2.86748 2.07377 2.65502 2.06524 2.07183 2.08590 2.08634 2.08623 2.08640 2.09329 2.08638 2.88292 2.08885 2.08878 2.08897 2.08544 2.08547 2.01609 2.05577 2.15703 2.07037 2.08575 2.11460 2.08283 2.06094 2.10975 2.11234 2.14757 2.06249 2.07313 2.11590 2.06498 2.10230 2.10041 2.09035 2.09242 1.92525 1.94783 1.94754 1.90182 1.90181 1.83695 2.11616 1.95441 2.21262 1.94840 1.93364 1.94659 1.87135 1.88899 1.87141 1.86385 1.89320 1.89340 1.96416 1.96416 1.88289 1.91561 1.93643 1.93693 1.89048 1.89040 1.89274 -0.00070 3.14031 3.13429 -1.02782 1.01311 -0.00139 -3.14080 3.13617 -0.00324 -0.00341 3.13756 -3.14118 -0.00020 -3.13593 -1.01913 1.03066 0.00160 2.11840 -2.11500 0.00163 -3.13619 3.14109 0.00326 3.13301 -0.00921 -0.00641 3.13456 0.00778 -3.13318 -3.11529 0.02693 -0.00737 3.13366 3.11567 -0.02648 -0.53268 1.55163 -2.64834 2.62798 -1.57089 0.51232 0.00286 -3.13816 3.14061 -0.00042 -3.14060 -1.05190 1.05367 1.06708 -3.12740 -1.02183 -1.06486 1.02384 3.12941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000030 0.008014 0.002543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.296000e-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 R25 R26 R27 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 9 9 9 11 11 11 12 12 12 13 13 13 10 12 10 4 6 9 7 10 6 8 11 14 8 15 16 17 18 19 20 21 22 13 23 24 25 26 27 1.4063 1.4907 1.2595 1.4341 1.4174 1.5176 1.4229 1.4902 1.4165 1.4189 1.5174 1.0974 1.405 1.0929 1.0964 1.1038 1.104 1.1041 1.1041 1.1077 1.1041 1.5257 1.1054 1.1054 1.1055 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 A45 A46 10 4 4 6 3 3 7 6 6 8 3 3 5 4 4 8 5 5 7 3 3 3 17 17 18 1 1 2 5 5 5 20 20 21 1 1 1 13 13 23 12 12 12 25 25 26 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 6 9 9 7 10 10 8 11 11 5 14 14 8 15 15 7 16 16 17 18 19 18 19 19 2 4 4 20 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 115.5368 117.7856 123.5756 118.6384 119.5114 121.1499 119.3386 118.0793 120.8772 121.0349 123.0479 118.1643 118.7878 121.2257 118.3198 120.4541 120.3484 119.7694 119.8821 110.305 111.6084 111.5668 109.0005 108.9464 105.2515 121.2579 111.9726 126.7696 111.6274 110.7948 111.525 107.2156 108.2387 107.2305 106.8061 108.4986 108.4964 112.537 112.5139 107.8566 109.7471 110.9442 110.9782 108.3222 108.3153 108.4511 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 12 12 10 10 10 6 6 9 9 4 4 9 9 4 4 4 6 6 6 3 3 10 10 3 3 7 7 8 8 11 11 6 6 11 11 6 6 6 8 8 8 4 4 15 15 1 1 1 23 23 23 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 12 12 12 12 12 12 12 12 10 10 12 12 12 4 4 4 4 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 8 8 8 8 13 13 13 13 13 13 13 13 2 4 13 23 24 7 10 7 10 5 14 5 14 17 18 19 17 18 19 8 15 8 15 1 2 1 2 3 14 3 14 7 16 7 16 20 21 22 20 21 22 5 16 5 16 25 26 27 25 26 27 25 26 -0.0548 179.9232 179.7401 -58.7097 58.2187 -0.0874 -179.9702 179.6871 -0.1957 -0.1971 179.7646 -179.983 -0.0214 -179.4515 -58.1225 59.3163 0.3212 121.6501 -120.911 0.1043 -179.6787 179.9893 0.2063 179.5526 -0.4708 -0.3304 179.6461 0.4544 -179.507 -178.4958 1.5428 -0.4277 179.5377 178.5207 -1.5138 -30.8026 88.6127 -152.0207 150.2784 -90.3064 29.0603 0.1602 -179.8052 179.9386 -0.0268 -179.9181 -60.2464 60.3974 61.1233 -179.2049 -58.5612 -60.9756 58.6961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293310 0.000000 3.583403 2.950426 0.000000 2.331936 2.389128 1.394850 0.000000 4.896556 5.067636 2.416050 2.789808 0.000000 4.702108 4.323328 1.394894 2.415971 1.394860 0.000000 2.702597 3.563215 2.415894 1.394808 2.415997 2.789633 0.000000 4.071056 4.762811 2.789859 2.416121 1.394918 2.416020 1.394970 0.000000 4.175740 2.787858 1.493879 2.515780 3.775015 2.488458 3.792978 4.283563 0.000000 1.370459 1.230699 2.483878 1.456635 4.246249 3.758169 2.455162 3.739394 2.919972 0.000000 6.345777 6.537749 3.781969 4.281068 1.491260 2.500265 3.781516 2.499619 4.987238 5.737479 0.000000 1.432252 2.696707 4.806635 3.657802 6.313764 6.028734 4.110604 5.489949 5.099543 2.379868 7.771964 0.000000 2.399047 4.186549 5.962082 4.718028 7.115535 7.052087 4.812358 6.110983 6.426909 3.672079 8.495775 1.513749 0.000000 5.668127 5.027951 2.158415 3.403478 2.152083 1.087491 3.877110 3.399536 2.691123 4.639349 2.702252 6.941669 8.021926 0.000000 2.436503 3.848559 3.413223 2.174590 3.387727 3.876038 1.086915 2.134303 4.687011 2.695154 4.633042 3.715871 4.158507 4.963420 0.000000 4.707163 5.680468 3.876658 3.396385 2.162095 3.405555 2.147569 1.086865 5.370405 4.601639 2.718221 6.080854 6.490319 4.302715 2.439037 0.000000 5.212108 3.865675 2.150198 3.420686 3.972073 2.580999 4.562481 4.780786 1.096152 3.994323 4.934053 6.156915 7.454176 2.320956 5.541731 5.848122 0.000000 3.889003 2.597405 2.148277 2.791411 4.453331 3.261190 4.121701 4.796849 1.094995 2.800353 5.714554 4.636710 5.935293 3.523557 4.891393 5.863586 1.752503 0.000000 4.393394 2.548186 2.142069 2.903606 4.366017 3.147017 4.193789 4.785955 1.094640 3.037024 5.579590 5.163340 6.595310 3.339415 4.997721 5.851131 1.761040 1.795444 0.000000 6.900391 6.941254 4.031877 4.785521 2.144278 2.665426 4.516057 3.353089 5.015245 6.220214 1.095347 8.308962 9.080502 2.473168 5.442845 3.687130 4.739406 5.704591 5.706944 0.000000 6.895261 6.905785 4.252695 4.768691 2.131247 2.997650 4.277372 3.032692 5.392691 6.198969 1.094572 8.300172 9.085451 3.087871 5.089058 3.164118 5.320435 6.250915 5.805709 1.780128 0.000000 6.611814 7.144461 4.530494 4.787952 2.146499 3.371474 4.020608 2.646948 5.833167 6.214359 1.095293 8.041686 8.584913 3.698498 4.692830 2.453728 5.856416 6.457795 6.473797 1.760644 1.778648 0.000000 2.072476 2.670705 5.135046 3.998049 6.689410 6.383584 4.470052 5.862091 5.364503 2.660091 8.155112 1.095702 2.148029 7.287186 4.046045 6.446298 6.453452 5.031174 5.204550 8.755449 8.556754 8.485334 0.000000 2.072493 2.670652 4.922159 3.997650 6.696324 6.217514 4.707897 6.049349 4.926620 2.660058 8.164056 1.095683 2.148090 7.025587 4.505521 6.746537 5.928614 4.265995 5.024133 8.576701 8.745268 8.502405 1.788882 0.000000 3.356493 4.814493 6.890354 5.687418 8.170585 8.042563 5.867060 7.185272 7.213382 4.517704 9.567375 2.161390 1.093475 8.986085 5.213997 7.569641 8.245775 6.652882 7.304287 10.140381 10.142252 9.674848 2.497206 2.497519 0.000000 2.656143 4.614503 5.989372 4.817264 7.017285 6.992209 4.853667 6.047775 6.495860 3.956062 8.339204 2.157969 1.095072 7.939111 4.263954 6.399186 7.450762 5.924602 6.836946 8.850876 9.037304 8.354106 3.062443 2.496327 1.780119 0.000000 2.655772 4.614327 6.162229 4.817182 7.010323 7.137405 4.626790 5.863150 6.828099 3.955767 8.330108 2.157866 1.094961 8.167271 3.783373 6.086754 7.867578 6.487872 6.968115 9.020848 8.857608 8.336520 2.496371 3.062364 1.779994 1.758954 0.000000 1.5892698 0.4438596 0.3586535 -9.91315 -9.90778 -9.90308 -9.89685 -9.89592 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1.09449 1.10131 1.10355 1.11303 1.14533 1.18701 1.21732 1.24536 1.27591 1.29897 1.33022 1.35203 1.45413 1.69689 1.76002 22.29860 22.50113 22.50994 22.58148 22.60402 22.63133 22.65051 22.66124 22.71205 22.73723 22.82730 41.52474 41.57363 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79802 -18.74880 -10.01653 -9.94711 -9.91445 -9.91315 -9.90778 -9.90308 -9.89685 -9.89592 -9.88842 -9.88816 -9.87555 -1.02180 -0.93858 -0.79775 -0.73015 -0.71028 -0.69314 -0.64245 -0.62255 -0.58535 -0.55171 -0.52842 -0.50390 -0.47738 -0.44546 -0.42917 -0.40993 -0.39739 -0.39246 -0.38708 -0.37809 -0.36543 -0.36160 -0.35404 -0.35169 -0.34407 -0.32507 -0.31862 -0.30586 -0.30425 -0.30099 -0.29024 -0.25157 -0.22701 -0.22032 -0.21439 -0.06652 -0.03288 0.00991 0.08096 0.09197 0.09886 0.10325 0.10937 0.11381 0.12036 0.13993 0.15046 0.16009 0.16208 0.16694 0.16972 0.17331 0.17839 0.18533 0.19054 0.19439 0.19650 0.21833 0.22979 0.23388 0.24296 0.25396 0.25775 0.26062 0.27309 0.27654 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-0.24067 0.39341 -0.50698 -0.31685 1.87455 0.21654 -0.08368 0.92090 0.30575 -0.08239 0.02458 0.09451 -0.00592 0.08852 0.26545 0.00234 0.01241 0.13630 -0.02914 0.00463 0.09563 -0.02821 -0.09428 0.00352 -0.01293 -0.03803 -0.13040 0.02284 -0.00488 0.00328 0.00864 -0.00562 -0.00458 -0.00529 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13230 0.85934 0.94639 0.88160 1.01517 1.18942 1.25297 0.16276 0.36262 0.44810 1.13247 0.85920 0.97087 0.85773 1.29495 1.08183 1.02382 0.40821 0.24498 0.36292 1.17437 0.81379 0.76117 0.36617 0.93098 0.91612 0.75091 -0.11437 -0.11969 0.16837 1.17421 0.81379 0.75165 0.43325 0.90135 0.93468 0.83210 -0.02792 -0.12261 0.20394 1.17439 0.81397 0.76413 0.33963 0.91585 0.92909 0.74916 -0.12699 -0.23634 0.17692 1.17432 0.81393 0.74954 0.54879 0.92832 0.92514 0.79298 0.21022 0.20560 0.25561 1.17437 0.81393 0.75611 0.53428 0.94667 0.92809 0.75011 0.10073 0.09334 0.22964 1.17434 0.81402 0.74964 0.54017 0.92216 0.93313 0.78601 0.07339 0.19784 0.24493 1.17414 0.81426 0.72501 0.71809 0.94241 0.87698 0.93724 0.21395 0.15951 0.24123 1.17450 0.81373 0.80256 0.21645 0.91698 0.82493 0.75627 0.08029 0.09411 0.16930 1.17415 0.81429 0.72557 0.71695 0.89056 0.93564 0.93121 0.15665 0.23884 0.23200 1.17432 0.81426 0.74943 0.56865 0.69601 0.94438 0.98057 0.01220 0.09603 0.18497 1.17419 0.81433 0.72698 0.67119 0.91656 0.88818 0.93246 0.18877 0.14904 0.22111 0.52034 0.22840 0.51723 0.22197 0.52045 0.23803 0.51692 0.26711 0.51166 0.25748 0.50869 0.23217 0.51372 0.25935 0.51122 0.24882 0.51391 0.25974 0.51796 0.25823 0.51798 0.26048 0.51206 0.27349 0.51259 0.25740 0.51291 0.26121 0.6499 -1.6654 -0.6283 1.8949 -62.6107 -76.9454 -79.1665 4.1049 0.9690 -3.8209 10.2968 -4.0379 -6.2589 4.1049 0.9690 -3.8209 -15.0591 -9.0530 4.9479 18.2920 -12.8121 -4.5689 -3.2937 2.1362 -0.7246 3.0660 -2819.7996 -879.0846 -152.8457 6.7617 -1.1698 -10.0151 -6.9756 -1.6237 8.7042 -668.8925 -544.2270 -176.4563 -13.8226 2.5035 -3.5499 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324292 0.000000 3.743874 2.994011 0.000000 2.401435 2.460544 1.434121 0.000000 5.024541 5.218731 2.491083 2.859613 0.000000 4.838434 4.403100 1.417436 2.441525 1.416508 0.000000 2.714371 3.702836 2.468145 1.422899 2.449914 2.795840 0.000000 4.117921 4.914685 2.858104 2.464056 1.418934 2.431459 1.405027 0.000000 4.437716 2.827957 1.517616 2.601379 3.854522 2.524730 3.887175 4.374234 0.000000 1.406330 1.259509 2.547264 1.490239 4.349404 3.822336 2.514632 3.815191 3.044311 0.000000 6.500743 6.714551 3.874520 4.376790 1.517438 2.552512 3.845462 2.556589 5.071158 5.866586 0.000000 1.490709 2.715804 4.991564 3.772404 6.496109 6.205213 4.204353 5.606787 5.377618 2.451016 7.982507 0.000000 2.421797 4.210662 6.164854 4.812174 7.270944 7.234387 4.837955 6.165177 6.755092 3.727174 8.680714 1.525681 0.000000 5.829658 5.088810 2.163771 3.432408 2.169804 1.097429 3.893261 3.424556 2.687614 4.705426 2.745117 7.138640 8.244455 0.000000 2.295947 3.952203 3.448994 2.166679 3.443045 3.888637 1.092895 2.173729 4.763458 2.692708 4.728147 3.697197 4.030794 4.986048 0.000000 4.729042 5.854376 3.954463 3.453666 2.181806 3.429802 2.170512 1.096385 5.470546 4.684633 2.767821 6.180176 6.500172 4.335844 2.505211 0.000000 5.507058 3.916244 2.164322 3.497104 4.004958 2.588459 4.631536 4.835083 1.103845 4.127115 4.960442 6.480605 7.848046 2.277597 5.602738 5.907797 0.000000 4.377512 2.564139 2.180789 2.927360 4.524093 3.274036 4.261918 4.904748 1.103959 3.016537 5.779197 5.142713 6.562424 3.473944 5.021013 5.981778 1.797413 0.000000 4.394488 2.572357 2.180371 2.934225 4.520384 3.269391 4.268758 4.907613 1.104091 3.028863 5.763198 5.160304 6.584069 3.466930 5.031892 5.986311 1.796914 1.754709 0.000000 7.148143 7.076530 4.123631 4.894063 2.180992 2.723504 4.598907 3.428283 5.085334 6.365044 1.104121 8.603479 9.410014 2.507984 5.553768 3.758074 4.762531 5.744325 5.879235 0.000000 6.952510 7.159774 4.357733 4.868319 2.173297 3.073555 4.340137 3.089597 5.492327 6.329758 1.107735 8.420220 9.102310 3.168202 5.182806 3.211314 5.337662 6.337242 6.025289 1.780489 0.000000 6.807858 7.320049 4.640021 4.901828 2.179681 3.429009 4.104224 2.719221 5.936638 6.361696 1.104075 8.295828 8.832350 3.744674 4.815585 2.518430 5.911577 6.546261 6.661104 1.789167 1.780623 0.000000 2.118916 2.656526 5.164643 4.084480 6.850070 6.436806 4.684259 6.068358 5.364439 2.705283 8.341357 1.105410 2.200555 7.305657 4.294934 6.706883 6.453975 5.218726 4.924858 8.956733 8.669178 8.762824 0.000000 2.118901 2.649103 5.158546 4.083055 6.851343 6.432610 4.688406 6.072253 5.351037 2.701662 8.350103 1.105427 2.200282 7.298312 4.301704 6.712473 6.437895 4.894834 5.220023 8.861064 8.890034 8.674854 1.786977 0.000000 3.393869 4.843758 7.095901 5.793652 8.338657 8.232266 5.919123 7.260356 7.543076 4.585588 9.764493 2.165512 1.105464 9.214107 5.134387 7.605500 8.645988 7.273994 7.295776 10.474565 10.181427 9.931930 2.548460 2.547187 0.000000 2.677114 4.638413 6.289991 4.910836 7.171083 7.256918 4.751794 5.999712 7.003730 4.007702 8.526988 2.179293 1.103583 8.290971 3.870676 6.234095 8.070991 6.751258 7.002089 9.246244 9.044050 8.560465 3.114920 2.550118 1.790801 0.000000 2.678888 4.643795 6.297028 4.914127 7.172288 7.262878 4.750111 5.998253 7.015677 4.011803 8.520885 2.179736 1.103604 8.299630 3.865617 6.230593 8.085592 6.991602 6.785943 9.340583 8.829083 8.652291 2.550152 3.115073 1.790739 1.790745 0.000000 1.5342882 0.4275677 0.3372339 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= 155 155 156 157 157 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5234 LenP2D= 17657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.97D-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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.965110922707 -576.982465205150 -0.017354282443 -577.144526867940 -0.162061662790 -576.648594116041 0.495932751899 -577.226702568838 -0.578108452797 -577.268972967610 -0.042270398771 -577.270477130661 -0.001504163052 -577.270504982879 -0.000027852217 -577.270514543367 -0.000009560488 -577.270486842475 0.000027700892 -577.270486722238 0.000000120237 -577.270487046459 -0.000000324221 -577.270487097508 -0.000000051049 -577.270487112142 -0.000000014635 -577.270487112983 -0.000000000840 -577.270487113052 -0.000000000069 -577.270487113051 0.000000000001 -577.270487113 17 5.753148753004e+02 -2.891642400411e+03 9.662877973638e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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. 2.55690853e-01 -6.55222521e-01 -2.47199515e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007535233 -0.020898172 -0.006751377 -0.020765289 0.034681689 0.010640484 0.006388157 0.022644109 -0.001911747 -0.004887179 -0.011402896 0.000564357 0.013918907 -0.004780130 -0.003070689 -0.000490343 -0.000650471 0.000336604 0.004826792 -0.018152306 0.003420856 -0.007686024 -0.007622434 0.003499776 0.006121307 0.010775680 -0.005094386 0.014486939 -0.010803155 -0.002586785 0.006766454 -0.003243951 -0.004509511 -0.027100258 0.001457586 0.001190775 0.005988081 -0.007040993 -0.002533515 0.002927668 0.004288584 -0.001975920 -0.006780425 0.000283384 -0.000706890 0.003209720 -0.005520483 0.000401011 0.006661610 0.001149501 -0.001687757 -0.007976342 0.003533933 0.000985139 -0.007252817 0.003210307 0.001817753 0.004929614 0.004058568 -0.001797934 0.006677076 -0.000186782 0.005465595 0.001733850 -0.006046023 0.000816144 -0.001570830 0.006230003 0.005510789 -0.001045755 0.008153591 -0.000747358 -0.006345437 0.001797892 0.000526865 0.000000668 -0.001052058 -0.006454924 -0.000271378 -0.004864971 0.004652647 0.034681689 0.008518982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.284436285539 -577.284455578843 -0.000019293303 -577.284455385146 0.000000193697 -577.284455621628 -0.000000236482 -577.284455634091 -0.000000012463 -577.284455637448 -0.000000003356 -577.284455637569 -0.000000000122 -577.284455637579 -0.000000000010 -577.284455637584 -0.000000000005 -577.284455638 9 5.743632892018e+02 -2.860597591886e+03 9.514222290886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001741. IVT= 96340 IEndB= 96340 NGot= 2818572288 MDV= 2739580308 LenX= 2739580308 LenY= 2739554903 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794637 -18.749382 -10.020064 -9.951146 -9.924875 -9.923420 -9.919862 -9.908302 -9.904535 -9.902732 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0.845020 0.868516 0.890739 0.903826 0.912616 0.948674 0.956071 0.986088 1.008267 1.010034 1.053715 1.061646 1.067251 1.077252 1.081333 1.090609 1.104367 1.110240 1.121286 1.174019 1.210776 1.259316 1.268321 1.289012 1.338328 1.360088 1.451659 1.708685 1.765489 22.290485 22.498113 22.507031 22.575500 22.590665 22.623245 22.635440 22.653413 22.686841 22.721017 22.793185 41.530431 41.570989 29.115729 29.116884 15.955997 15.959779 15.955713 15.956345 15.953589 15.954064 15.954589 15.953799 15.955962 15.956616 15.955586 2.473177 2.804839 1.495782 1.556659 1.513597 1.558732 1.508568 1.468252 1.615096 1.488969 1.518572 1.601291 1.365705 1.110330 1.372224 1.442543 1.976153 1.374932 1.016512 1.084379 1.298351 1.130224 1.220328 1.265080 1.328800 1.322710 1.143307 1.499232 1.621734 1.162193 1.886251 2.244831 1.226773 1.280623 2.460243 1.817350 1.399539 1.882026 2.200580 1.153688 1.079367 1.213495 1.648997 1.128593 1.149742 1.137643 1.073488 1.211717 1.093618 1.045469 1.093852 1.277329 1.159559 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79464 -18.74938 -10.02006 -9.95115 -9.92487 -9.92342 -9.91986 -9.90830 -9.90454 -9.90273 -9.89710 -9.89308 -9.88163 -0.99567 -0.91730 -0.78652 -0.71996 -0.70248 -0.68716 -0.63773 -0.61906 -0.57759 -0.54799 -0.52751 -0.49866 -0.46733 -0.42942 -0.42510 -0.40899 -0.39023 -0.38793 -0.38285 -0.37295 -0.36323 -0.35276 -0.35222 -0.35058 -0.34358 -0.32859 -0.31697 -0.30903 -0.30321 -0.30162 -0.28906 -0.24761 -0.22353 -0.21847 -0.21620 -0.07710 -0.03672 0.00890 0.06111 0.09037 0.09577 0.09657 0.10457 0.10774 0.11740 0.13685 0.14474 0.15301 0.15947 0.16336 0.16595 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-0.01742 0.55261 0.15742 0.04377 0.04440 0.16083 0.02678 0.06896 -0.01599 -0.01745 0.19180 -0.15304 0.09706 -0.06045 0.35227 -0.06187 0.96479 0.29793 -0.64282 0.14948 0.54105 0.10846 0.97778 0.51168 0.06362 0.84700 -1.08102 0.97552 -0.76041 -0.94362 0.58770 0.39097 0.11241 -0.08149 -0.17355 0.05084 0.09786 0.14942 0.03407 -0.05269 0.12787 -0.05169 -0.00771 0.08847 -0.02521 -0.08844 0.02359 -0.00955 0.04851 -0.12064 0.03146 0.00377 0.00290 -0.00896 -0.00329 -0.00342 -0.00446 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85927 0.94908 0.90442 0.99097 1.16194 1.26136 0.19736 0.36454 0.47425 1.13252 0.85916 0.97283 0.86570 1.27958 1.07939 1.01961 0.41045 0.25146 0.39190 1.17445 0.81385 0.76026 0.41202 0.91765 0.91084 0.72686 -0.13421 -0.14216 0.18842 1.17431 0.81387 0.74598 0.50956 0.87730 0.92232 0.81741 -0.03697 -0.13830 0.24037 1.17446 0.81401 0.76283 0.37994 0.90615 0.92196 0.73186 -0.13692 -0.22910 0.20230 1.17438 0.81396 0.74949 0.56677 0.92039 0.92026 0.77828 0.19945 0.19690 0.26068 1.17440 0.81396 0.75542 0.55658 0.94775 0.92707 0.72956 0.08560 0.10669 0.22883 1.17437 0.81406 0.74925 0.55672 0.91493 0.93151 0.77294 0.05239 0.18084 0.25452 1.17419 0.81429 0.72486 0.72773 0.94262 0.85733 0.93407 0.21329 0.15276 0.24761 1.17462 0.81376 0.80164 0.25852 0.89796 0.81471 0.73225 0.06742 0.08226 0.18098 1.17419 0.81432 0.72362 0.73137 0.87626 0.93135 0.92542 0.15649 0.24347 0.23241 1.17444 0.81422 0.75030 0.59515 0.66632 0.93085 0.97726 0.02700 0.08456 0.19862 1.17422 0.81436 0.72597 0.68214 0.90976 0.87518 0.93427 0.18961 0.13856 0.23168 0.51656 0.24713 0.51233 0.21447 0.51584 0.24954 0.51347 0.27704 0.50502 0.24781 0.50498 0.24779 0.50975 0.26207 0.50590 0.25509 0.50981 0.26357 0.51300 0.26029 0.51294 0.26024 0.50750 0.28154 0.50889 0.26234 0.50892 0.26247 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 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.295602 -0.262611 0.372024 0.074143 0.472516 -0.580557 -0.325876 -0.401527 -0.788728 0.175903 -0.808905 -0.218724 -0.675752 0.236315 0.273200 0.234625 0.209495 0.247168 0.247224 0.228177 0.239014 0.226613 0.226709 0.226817 0.210960 0.228765 0.228615 0.00000 3.46510091e-01 -6.78384532e-01 4.95631661e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8807 -1.7243 0.1260 1.9403 -61.2227 -76.9049 -79.4256 4.2517 0.1435 -0.0139 11.2950 -4.3872 -6.9079 4.2517 0.1435 -0.0139 -11.8721 -10.4830 26.4758 20.9747 -16.3062 8.1819 -5.7328 3.3435 8.2936 -1.8656 -2919.8313 -957.0565 -114.3479 -8.9086 -2.2717 -24.8247 18.1566 -0.7042 13.3228 -705.3508 -568.5598 -181.8030 3.5785 -7.6918 -14.9982 0 -577.2844556 3.656E-9 5.315E-5 8.3975924,-3.2617735,-5.1358188,3.1610635,0.106701,-0.0103237 C01 [X(C11H14O2)] 0.3465101 -0.6783845 0.0495632 @ 0.000171276 -0.000049827 0.000028553 0.000029729 -0.000147274 0.000024949 -0.000067582 -0.000062782 -0.000018444 -0.000073006 0.000103291 0.000012095 -0.000042602 0.000049856 0.000004290 0.000073991 0.000022853 -0.000023694 0.000016947 0.000011372 -0.000007437 0.000013665 -0.000026637 0.000019075 -0.000008118 -0.000044514 0.000033492 0.000040372 0.000098512 -0.000042526 -0.000008336 0.000008445 0.000014772 -0.000290740 0.000106624 -0.000031591 0.000000135 0.000062301 -0.000003413 -0.000013561 -0.000028757 0.000008006 0.000024876 -0.000007092 0.000014098 -0.000001222 0.000018664 -0.000005237 -0.000022680 0.000014202 -0.000006171 0.000035880 0.000012113 -0.000005810 0.000029145 0.000008098 -0.000005416 -0.000003539 -0.000016596 0.000012129 -0.000018049 -0.000021060 -0.000018269 0.000019566 0.000026022 -0.000022597 0.000031841 -0.000055097 0.000001412 0.000041362 -0.000039468 0.000017468 0.000021399 -0.000023093 -0.000000336 -0.000003457 -0.000007907 0.000015278 0.000002707 -0.000012251 -0.000014676 164.11649999999997 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000118492 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32026.inp" -scrdir="/scratch/" chk=000118492-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118492 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000295 0.000062 0.168207 0.033305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.173741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.5275996660 158 368 158 48 48 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 27 27 27 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324292 0.000000 3.743874 2.994011 0.000000 2.401435 2.460543 1.434120 0.000000 5.024541 5.218732 2.491083 2.859614 0.000000 4.838434 4.403100 1.417436 2.441525 1.416508 0.000000 2.714372 3.702836 2.468144 1.422899 2.449914 2.795839 0.000000 4.117921 4.914685 2.858104 2.464056 1.418935 2.431460 1.405027 0.000000 4.437716 2.827957 1.517617 2.601379 3.854522 2.524730 3.887175 4.374234 0.000000 1.406330 1.259509 2.547264 1.490239 4.349404 3.822336 2.514632 3.815191 3.044312 0.000000 6.500743 6.714551 3.874520 4.376790 1.517437 2.552512 3.845462 2.556589 5.071158 5.866585 0.000000 1.490709 2.715804 4.991564 3.772404 6.496109 6.205213 4.204353 5.606787 5.377618 2.451016 7.982507 0.000000 2.421797 4.210663 6.164854 4.812174 7.270945 7.234387 4.837956 6.165177 6.755093 3.727174 8.680714 1.525681 0.000000 5.829659 5.088810 2.163771 3.432408 2.169804 1.097429 3.893261 3.424556 2.687613 4.705426 2.745117 7.138640 8.244455 0.000000 2.295947 3.952203 3.448994 2.166679 3.443045 3.888637 1.092895 2.173728 4.763458 2.692707 4.728147 3.697196 4.030795 4.986048 0.000000 4.729043 5.854376 3.954463 3.453666 2.181806 3.429802 2.170512 1.096385 5.470546 4.684633 2.767821 6.180176 6.500172 4.335844 2.505211 0.000000 5.507058 3.916244 2.164323 3.497104 4.004958 2.588460 4.631536 4.835084 1.103844 4.127115 4.960442 6.480606 7.848047 2.277597 5.602738 5.907798 0.000000 4.377512 2.564138 2.180789 2.927360 4.524093 3.274036 4.261918 4.904748 1.103959 3.016537 5.779197 5.142713 6.562424 3.473944 5.021012 5.981778 1.797413 0.000000 4.394489 2.572358 2.180371 2.934224 4.520384 3.269391 4.268757 4.907613 1.104091 3.028863 5.763198 5.160305 6.584070 3.466930 5.031892 5.986311 1.796914 1.754710 0.000000 7.148143 7.076530 4.123632 4.894063 2.180992 2.723504 4.598907 3.428284 5.085333 6.365044 1.104121 8.603479 9.410014 2.507983 5.553768 3.758075 4.762531 5.744325 5.879234 0.000000 6.952510 7.159774 4.357733 4.868319 2.173297 3.073554 4.340136 3.089597 5.492327 6.329757 1.107735 8.420220 9.102310 3.168201 5.182806 3.211314 5.337662 6.337242 6.025289 1.780489 0.000000 6.807858 7.320049 4.640021 4.901828 2.179680 3.429009 4.104223 2.719222 5.936638 6.361696 1.104075 8.295828 8.832350 3.744674 4.815585 2.518429 5.911578 6.546261 6.661104 1.789168 1.780623 0.000000 2.118916 2.656526 5.164643 4.084481 6.850071 6.436806 4.684259 6.068358 5.364440 2.705283 8.341357 1.105410 2.200555 7.305657 4.294934 6.706884 6.453975 5.218726 4.924858 8.956734 8.669179 8.762824 0.000000 2.118901 2.649102 5.158546 4.083055 6.851344 6.432611 4.688406 6.072253 5.351038 2.701662 8.350103 1.105428 2.200283 7.298312 4.301705 6.712474 6.437895 4.894834 5.220023 8.861064 8.890035 8.674855 1.786977 0.000000 3.393868 4.843758 7.095900 5.793652 8.338656 8.232266 5.919123 7.260355 7.543076 4.585587 9.764493 2.165511 1.105463 9.214106 5.134387 7.605499 8.645988 7.273994 7.295776 10.474565 10.181426 9.931929 2.548460 2.547187 0.000000 2.677114 4.638413 6.289991 4.910836 7.171083 7.256918 4.751794 5.999712 7.003731 4.007701 8.526988 2.179292 1.103583 8.290971 3.870676 6.234095 8.070991 6.751257 7.002089 9.246244 9.044050 8.560465 3.114921 2.550118 1.790800 0.000000 2.678888 4.643795 6.297028 4.914127 7.172288 7.262878 4.750112 5.998252 7.015678 4.011803 8.520885 2.179736 1.103603 8.299630 3.865617 6.230593 8.085592 6.991602 6.785943 9.340583 8.829083 8.652291 2.550153 3.115073 1.790739 1.790744 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,12,8,7,6,5,3,4,10,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:27OO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;s3;s1s2s4;s5;s1;s12;s6;s7;s8;s9;s9;s9;s11;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5342880 0.4275677 0.3372339 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= 5671 NPrTT= 28756 LenC2= 5234 LenP2D= 17657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.97D-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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.994718620593 -576.978425690571 0.016292930023 -577.151886186586 -0.173460496015 -576.678072175109 0.473814011476 -577.249368542832 -0.571296367722 -577.282480507853 -0.033111965022 -577.284377666454 -0.001897158600 -577.284444532520 -0.000066866066 -577.284451149736 -0.000006617216 -577.284445704033 0.000005445703 -577.284445500579 0.000000203454 -577.284445860165 -0.000000359585 -577.284445877092 -0.000000016928 -577.284445909802 -0.000000032710 -577.284445910292 -0.000000000490 -577.284445910334 -0.000000000042 -577.284445910328 0.000000000007 -577.284445910 17 5.743633552517e+02 -2.860597689253e+03 9.514222884252e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81002005. IVT= 96604 IEndB= 96604 NGot= 2818572288 MDV= 2739580044 LenX= 2739580044 LenY= 2739554639 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913394. 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 3.31D+02 1.25D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.22D+02 2.60D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 4.77D-01 7.17D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.61D-04 1.35D-03. 46 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.20D-08 1.18D-05. 6 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.29D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 6.95D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 378 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.244 -6.929 137.083 0.504 -0.127 69.804 301.204 -22.741 278.448 0.828 -0.060 108.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862.400S 2017-08-28T15:44:38.000+02:00 -18.79464 -18.74939 -10.02006 -9.95114 -9.92487 -9.92341 -9.91986 -9.90830 -9.90453 -9.90273 -9.89710 -9.89308 -9.88163 -0.99567 -0.91730 -0.78652 -0.71996 -0.70248 -0.68716 -0.63773 -0.61906 -0.57759 -0.54798 -0.52751 -0.49866 -0.46733 -0.42942 -0.42510 -0.40899 -0.39023 -0.38793 -0.38285 -0.37295 -0.36323 -0.35275 -0.35222 -0.35058 -0.34358 -0.32858 -0.31697 -0.30903 -0.30321 -0.30162 -0.28906 -0.24761 -0.22353 -0.21847 -0.21620 -0.07710 -0.03672 0.00890 0.06111 0.09036 0.09577 0.09657 0.10457 0.10775 0.11740 0.13685 0.14474 0.15301 0.15947 0.16336 0.16595 0.16837 0.17374 0.17710 0.18680 0.19370 0.19428 0.21042 0.21990 0.22862 0.23978 0.24243 0.25342 0.25496 0.27093 0.27507 0.27929 0.28428 0.29563 0.30126 0.30511 0.31423 0.32975 0.35649 0.35853 0.36439 0.37214 0.37370 0.38819 0.39301 0.40513 0.40553 0.41976 0.43348 0.44508 0.45827 0.46225 0.47032 0.48217 0.50672 0.51673 0.54290 0.56270 0.59014 0.63198 0.63988 0.69233 0.71627 0.73146 0.75201 0.77488 0.79653 0.83250 0.84502 0.86852 0.89074 0.90383 0.91261 0.94867 0.95607 0.98609 1.00827 1.01003 1.05371 1.06165 1.06725 1.07725 1.08133 1.09060 1.10435 1.11024 1.12129 1.17402 1.21077 1.25931 1.26832 1.28900 1.33833 1.36009 1.45166 1.70868 1.76549 22.29049 22.49812 22.50703 22.57550 22.59067 22.62325 22.63544 22.65342 22.68684 22.72102 22.79319 41.53043 41.57099 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 27 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.295602 -0.262599 0.371991 0.074302 0.472534 -0.580593 -0.325946 -0.401533 -0.788757 0.175861 -0.808907 -0.218669 -0.675801 0.236318 0.273207 0.234617 0.209500 0.247183 0.247235 0.228174 0.239009 0.226605 0.226697 0.226805 0.210970 0.228775 0.228623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.295602 -0.262599 0.371991 0.074302 0.472534 -0.344274 -0.052739 -0.166916 -0.084840 0.175861 -0.115119 0.234833 -0.007433 0.00000 3.25148085e-01 -6.90241149e-01 2.34085821e-02 1.83244415e+02 -6.92931880e+00 1.37082648e+02 5.03621896e-01 -1.27362361e-01 6.98041800e+01 -18.6154 -6.3855 0.0003 0.0005 0.0008 2.8058 8.6348 34.5540 68.3157 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 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|A|A|A -18.4424 34.2070 68.1731 74.5478 102.6345 134.7676 172.2864 200.5034 241.5427 245.5439 271.7230 293.8454 313.8784 355.7663 399.6733 442.1260 491.0277 539.4076 554.1055 596.1403 681.7682 718.0460 756.4586 785.1255 800.2779 838.5523 843.3470 891.5052 931.2163 984.8307 987.9192 1016.1482 1026.4282 1042.9482 1043.4043 1048.2417 1111.7930 1136.8320 1145.6424 1174.5611 1232.8118 1248.6565 1249.3142 1290.1948 1358.2292 1375.2229 1393.2318 1396.0530 1401.8440 1409.6113 1453.9587 1463.0132 1464.2153 1471.3081 1473.1023 1474.4418 1487.1983 1493.6276 1566.8566 1608.8527 1622.0170 2975.3476 2990.9168 2994.4511 3006.8253 3057.0978 3063.8683 3076.9468 3087.3669 3089.8293 3090.5569 3105.6280 3117.3976 3130.0898 3177.7310 1.0165 3.8106 4.1079 2.3824 3.5968 2.7061 1.1889 2.1608 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