Gaussian 09 GINC-KIMIK2029 CBGUSER 000269037 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15069999999992 0 1 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26091.inp" -scrdir="/scratch/" chk=000269037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269037 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R28 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 17 17 18 4 26 5 5 10 11 7 8 12 10 11 9 13 10 14 15 16 19 17 20 18 21 16 22 23 18 24 25 1.378 1.0232 1.226 1.212 1.3003 1.4867 1.4412 1.4715 1.3832 1.497 1.3907 1.4288 1.3847 1.4891 1.3838 1.4202 1.4088 1.0901 1.4093 1.0871 1.4094 1.091 1.3857 1.0988 1.0911 1.3934 1.0901 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 2 2 3 7 7 8 6 6 10 6 6 9 8 8 10 4 4 7 5 5 7 6 6 16 8 8 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 10 3 11 11 8 12 12 10 11 11 9 13 13 10 14 14 7 9 9 7 15 15 16 19 19 17 20 20 18 21 21 16 22 22 15 23 23 18 24 24 17 25 25 102.2312 114.802 124.2876 115.9829 119.7295 109.0815 121.7778 129.1407 107.6711 118.5334 133.7955 108.0807 131.238 120.6813 109.0785 120.9167 130.0048 123.2817 130.6302 106.0881 125.0476 115.5817 119.3707 118.7199 120.9488 120.3312 118.1957 121.4208 120.3835 118.1443 121.0472 120.8085 121.1439 118.4674 120.3887 120.4542 119.5383 120.0074 121.0746 119.1033 119.8221 120.9875 119.1046 119.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 D64 D65 D66 D67 26 1 1 2 2 3 3 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 9 9 8 8 14 14 8 8 10 10 5 5 7 7 6 6 19 19 8 8 20 20 9 9 21 21 11 11 22 22 13 13 24 24 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 4 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 10 7 9 7 15 7 15 10 11 10 11 9 13 9 13 16 19 16 19 4 9 4 9 5 15 5 15 10 14 10 14 17 20 17 20 4 7 4 7 18 21 18 21 16 22 16 22 15 23 15 23 18 24 18 24 17 25 17 25 12 23 12 23 14 25 14 25 -179.9482 -179.9525 -0.058 179.2909 -0.7485 -0.7343 179.2263 0.1018 -179.9447 -179.8934 0.0601 -0.0485 179.9492 179.9462 -0.0561 0.0073 179.9957 -179.9868 0.0015 179.8023 -0.1143 -0.1411 179.9423 179.8635 -0.0957 -0.1979 179.8428 -0.0254 179.9984 179.9767 0.0004 -179.9938 0.0037 0.0036 -179.9989 -179.8222 0.086 0.1512 -179.9406 -0.0051 179.9951 -179.9758 0.0244 -179.895 0.0938 0.0679 -179.9432 -0.0377 179.9709 179.9739 -0.0175 -0.0029 179.9972 179.9996 -0.0003 0.0058 -179.9958 -179.9944 0.004 0.0007 179.9921 -179.988 0.0034 -0.0018 179.9998 179.9981 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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= 7750 NPrTT= 40872 LenC2= 7031 LenP2D= 23894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.16D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00464 0.01149 0.01405 0.01514 0.01579 0.01666 0.01716 0.01734 0.01788 0.01822 0.01983 0.02031 0.02078 0.02080 0.02096 0.02129 0.02139 0.02175 0.02185 0.02201 0.02220 0.03080 0.10191 0.14996 0.15584 0.15801 0.16000 0.16000 0.16007 0.16008 0.16920 0.19603 0.21473 0.22029 0.22081 0.22656 0.23581 0.24055 0.24742 0.25014 0.25212 0.25990 0.28817 0.30107 0.32164 0.34036 0.34344 0.34683 0.34729 0.34800 0.34810 0.34830 0.35015 0.35181 0.36044 0.38388 0.39692 0.41048 0.42257 0.43539 0.43707 0.44481 0.45079 0.46267 0.46703 0.47105 0.47768 0.47905 0.51721 0.67530 0.77157 0.95053 RFO step: Lambda=-1.35108234D-07. 1 2 0.00078885 0.00000035 0.00000026 0.00000012 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 R28 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 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.73766 1.87526 2.44308 2.42734 2.50287 2.80982 2.71206 2.79052 2.65991 2.81855 2.66235 2.70578 2.65787 2.80339 2.66614 2.67474 2.67471 2.06868 2.67784 2.06998 2.67792 2.06129 2.66674 2.06645 2.06823 2.67691 2.07015 2.06986 1.78497 1.94521 2.17524 2.04147 2.06516 1.89249 2.11782 2.27282 1.88173 2.06306 2.33750 1.89767 2.27825 2.10727 1.88547 2.10530 2.29235 2.10392 2.31122 1.86623 2.14790 2.02322 2.11158 2.07864 2.10658 2.09791 2.06980 2.11547 2.09791 2.06591 2.10297 2.11431 2.09083 2.07816 2.11414 2.10356 2.09647 2.08315 2.10680 2.08921 2.08718 2.11128 2.08607 2.08583 -3.13218 -3.10578 -0.03819 2.35379 -0.82080 -0.84036 2.26823 0.04190 -3.13907 -3.08923 0.01299 -0.02100 3.12110 3.10889 -0.03220 0.01622 -3.13684 -3.11237 0.01776 3.03767 -0.04684 -0.05573 -3.14024 3.06483 -0.04215 -0.12883 3.04737 -0.00877 -3.13905 3.13237 0.00209 -3.14034 0.00091 0.00182 -3.14012 -3.04103 0.03396 0.08760 -3.12060 -0.00543 3.13801 -3.13270 0.01074 -3.06735 0.06361 0.04198 -3.11023 -0.01693 3.12882 3.13607 -0.00136 -0.00229 3.13984 3.13964 -0.00141 0.00497 -3.13771 -3.13847 0.00203 -0.01164 3.12582 3.14080 -0.00492 -0.00114 3.14155 3.13992 -0.00058 -0.00006 -0.00001 -0.00011 0.00014 -0.00004 -0.00004 -0.00003 0.00003 0.00002 -0.00006 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00011 0.00002 -0.00008 0.00002 -0.00004 0.00003 0.00001 -0.00008 -0.00005 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00017 -0.00017 -0.00002 -0.00003 0.00005 0.00003 0.00009 -0.00012 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00012 0.00008 0.00002 -0.00024 0.00029 -0.00005 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00005 -0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00017 0.00008 -0.00024 -0.00120 -0.00128 -0.00114 -0.00123 0.00002 -0.00006 0.00014 0.00006 -0.00004 -0.00002 -0.00017 -0.00015 0.00006 -0.00002 0.00020 0.00013 -0.00024 0.00000 -0.00015 0.00009 -0.00021 -0.00013 -0.00031 -0.00023 0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00027 -0.00002 0.00032 0.00003 0.00001 0.00005 -0.00004 0.00000 0.00018 0.00015 0.00009 0.00006 -0.00009 -0.00007 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00016 -0.00003 -0.00011 0.00017 -0.00003 -0.00001 -0.00005 0.00005 0.00005 -0.00008 0.00010 0.00001 0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00009 0.00000 0.00002 0.00019 -0.00019 0.00002 0.00012 -0.00014 -0.00002 -0.00010 0.00009 -0.00002 0.00000 0.00002 -0.00005 0.00000 0.00005 0.00010 -0.00008 0.00003 -0.00009 0.00011 -0.00002 -0.00004 -0.00005 0.00009 -0.00002 0.00003 -0.00001 -0.00002 0.00010 -0.00008 0.00010 -0.00019 0.00009 -0.00007 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00003 0.00145 -0.00043 0.00057 0.00181 0.00171 0.00219 0.00210 0.00069 -0.00003 0.00087 0.00015 -0.00005 -0.00050 -0.00025 -0.00070 -0.00001 0.00025 0.00021 0.00047 -0.00028 -0.00105 0.00061 -0.00016 -0.00032 -0.00022 -0.00128 -0.00118 -0.00061 -0.00049 -0.00021 -0.00009 0.00046 0.00033 -0.00004 -0.00017 0.00012 0.00102 -0.00002 0.00088 0.00019 -0.00005 0.00035 0.00010 0.00027 0.00013 0.00017 0.00004 -0.00005 -0.00014 -0.00031 -0.00040 0.00007 -0.00001 0.00020 0.00012 -0.00016 -0.00011 0.00008 0.00014 -0.00003 0.00006 0.00011 0.00020 0.00004 -0.00002 0.00011 0.00006 -0.00019 -0.00003 -0.00022 0.00019 -0.00010 0.00001 -0.00009 0.00008 0.00005 -0.00016 0.00005 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00001 0.00005 0.00000 0.00006 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00013 -0.00002 0.00002 0.00036 -0.00036 -0.00001 0.00010 -0.00009 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00008 0.00003 0.00004 -0.00002 0.00000 0.00006 -0.00033 0.00040 -0.00007 -0.00007 -0.00004 0.00011 -0.00002 0.00003 -0.00001 -0.00004 0.00013 -0.00009 0.00009 -0.00014 0.00005 -0.00004 0.00007 -0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00007 0.00003 0.00128 -0.00036 0.00032 0.00061 0.00043 0.00105 0.00087 0.00071 -0.00010 0.00101 0.00020 -0.00008 -0.00053 -0.00042 -0.00086 0.00004 0.00023 0.00041 0.00060 -0.00053 -0.00105 0.00046 -0.00007 -0.00054 -0.00035 -0.00160 -0.00142 -0.00058 -0.00050 -0.00019 -0.00011 0.00045 0.00033 -0.00003 -0.00015 0.00039 0.00100 0.00030 0.00091 0.00020 0.00000 0.00030 0.00010 0.00045 0.00028 0.00026 0.00010 -0.00014 -0.00020 -0.00033 -0.00039 0.00008 0.00000 0.00020 0.00011 -0.00016 -0.00008 0.00005 0.00012 -0.00001 0.00005 0.00016 0.00022 0.00002 -0.00005 0.00010 0.00003 2.73747 1.87523 2.44286 2.42753 2.50277 2.80983 2.71196 2.79060 2.65996 2.81839 2.66240 2.70581 2.65787 2.80341 2.66610 2.67475 2.67476 2.06867 2.67789 2.06998 2.67798 2.06130 2.66676 2.06646 2.06822 2.67691 2.07015 2.06987 1.78510 1.94519 2.17527 2.04182 2.06480 1.89248 2.11792 2.27272 1.88173 2.06305 2.33747 1.89764 2.27826 2.10728 1.88539 2.10533 2.29239 2.10389 2.31122 1.86628 2.14757 2.02363 2.11150 2.07856 2.10655 2.09802 2.06978 2.11550 2.09791 2.06587 2.10310 2.11422 2.09092 2.07803 2.11418 2.10352 2.09654 2.08312 2.10678 2.08922 2.08718 2.11131 2.08600 2.08587 -3.13091 -3.10614 -0.03786 2.35440 -0.82037 -0.83931 2.26910 0.04261 -3.13917 -3.08822 0.01319 -0.02108 3.12058 3.10847 -0.03305 0.01626 -3.13661 -3.11195 0.01836 3.03715 -0.04789 -0.05527 -3.14031 3.06429 -0.04250 -0.13043 3.04596 -0.00934 -3.13955 3.13219 0.00199 -3.13989 0.00125 0.00178 -3.14027 -3.04064 0.03496 0.08790 -3.11969 -0.00523 3.13800 -3.13239 0.01084 -3.06691 0.06390 0.04225 -3.11014 -0.01707 3.12862 3.13574 -0.00175 -0.00221 3.13984 3.13984 -0.00130 0.00482 -3.13780 -3.13843 0.00215 -0.01165 3.12587 3.14096 -0.00470 -0.00112 3.14149 3.14001 -0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000022 0.003949 0.000789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384130e-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 R28 1 1 2 3 4 5 6 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 17 17 18 4 26 5 5 10 11 7 8 12 10 11 9 13 10 14 15 16 19 17 20 18 21 16 22 23 18 24 25 1.4487 0.9923 1.2928 1.2845 1.3245 1.4869 1.4352 1.4767 1.4076 1.4915 1.4089 1.4318 1.4065 1.4835 1.4109 1.4154 1.4154 1.0947 1.4171 1.0954 1.4171 1.0908 1.4112 1.0935 1.0945 1.4166 1.0955 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 1 2 2 3 7 7 8 6 6 10 6 6 9 8 8 10 4 4 7 5 5 7 6 6 16 8 8 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 26 10 3 11 11 8 12 12 10 11 11 9 13 13 10 14 14 7 9 9 7 15 15 16 19 19 17 20 20 18 21 21 16 22 22 15 23 23 18 24 24 17 25 25 102.2713 111.4523 124.6323 116.9674 118.3248 108.4317 121.3421 130.2229 107.815 118.2045 133.9287 108.7282 130.5341 120.7377 108.0293 120.6248 131.3419 120.5455 132.4233 106.927 123.0658 115.9222 120.9845 119.0971 120.6982 120.2014 118.5907 121.2077 120.2016 118.368 120.4911 121.1409 119.796 119.0699 121.1312 120.5252 120.1189 119.3555 120.7105 119.7031 119.5864 120.9675 119.5231 119.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 D63 D64 D65 D66 26 1 1 2 2 3 3 8 8 12 12 7 7 12 12 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 9 9 8 8 14 14 8 8 10 10 5 5 7 7 6 6 19 19 8 8 20 20 9 9 21 21 11 11 22 22 13 13 24 1 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 4 10 10 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 10 7 9 7 15 7 15 10 11 10 11 9 13 9 13 16 19 16 19 4 9 4 9 5 15 5 15 10 14 10 14 17 20 17 20 4 7 4 7 18 21 18 21 16 22 16 22 15 23 15 23 18 24 18 24 17 25 17 25 12 23 12 23 14 25 14 -179.4608 -177.9482 -2.188 134.8622 -47.0283 -48.1493 129.9601 2.4007 -179.8557 -176.9996 0.744 -1.2032 178.826 178.126 -1.8448 0.9293 -179.7275 -178.3256 1.0176 174.0458 -2.6839 -3.1929 -179.9226 175.6015 -2.4151 -7.3817 174.6017 -0.5023 -179.8542 179.4718 0.1199 -179.928 0.0522 0.1042 -179.9156 -174.2381 1.9458 5.0191 -178.7971 -0.3111 179.7945 -179.4902 0.6153 -175.7465 3.6448 2.4055 -178.2033 -0.97 179.2683 179.6834 -0.0782 -0.1313 179.8996 179.8882 -0.0808 0.285 -179.7776 -179.8213 0.1162 -0.6671 179.0963 179.9544 -0.2822 -0.0651 179.9974 179.904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.716790 0.000000 3.669749 2.155466 0.000000 1.377957 4.403958 2.473653 0.000000 4.532046 1.225956 1.212003 3.196397 0.000000 4.602303 4.734311 4.319001 3.614473 3.843007 0.000000 3.681058 3.603638 2.887704 2.463299 2.553251 1.441217 0.000000 4.226510 5.958300 5.109251 3.649417 4.924279 1.471544 2.372592 0.000000 2.850518 5.844128 4.513695 2.535693 4.672957 2.347799 2.386151 1.428846 0.000000 2.256693 4.491439 3.026680 1.300271 3.283343 2.372294 1.496958 2.376956 1.489092 0.000000 4.537466 2.304417 2.338045 3.174074 1.486722 2.434336 1.390712 3.676343 3.765142 2.656424 0.000000 5.947845 4.914630 5.085142 4.872430 4.316393 1.383166 2.467762 2.578406 3.699126 3.695500 2.834303 0.000000 5.275417 7.280241 6.493585 4.913357 6.284409 2.601783 3.732241 1.384710 2.445029 3.691360 4.979550 3.257575 0.000000 2.903117 7.090733 5.542741 3.226217 5.887136 3.664676 3.747712 2.447113 1.383821 2.604174 5.107774 4.961538 2.846408 0.000000 5.915943 2.643177 3.569357 4.569370 2.459844 2.775846 2.426631 4.232637 4.729853 3.889604 1.420222 2.425667 5.340108 6.112896 0.000000 6.500173 4.028526 4.768430 5.252211 3.756046 2.402177 2.819121 3.818800 4.706931 4.287359 2.443981 1.408769 4.648321 6.055632 1.385745 0.000000 5.282820 8.318218 7.243603 5.288345 7.233532 3.826205 4.714611 2.397380 2.779676 4.249827 6.059320 4.643494 1.409251 2.439302 6.601871 6.016598 0.000000 4.291348 8.238369 6.846655 4.609826 7.068710 4.231541 4.721325 2.782826 2.396140 3.836172 6.112031 5.331416 2.440182 1.409443 6.922885 6.601622 1.393364 0.000000 6.734910 5.972740 6.163001 5.769387 5.405925 2.156896 3.459862 2.880049 4.217234 4.525825 3.924376 1.090074 3.073462 5.324174 3.412368 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8.592745 7.449064 0.000000 4.790191 9.211956 7.703073 5.353701 8.021534 5.319580 5.751256 3.872628 3.382225 4.747851 7.139096 6.415570 3.424570 2.160696 7.995722 7.691427 2.154891 1.089847 6.456783 4.317952 2.498358 9.070455 8.580719 2.478865 0.000000 1.023239 5.750802 3.605073 1.882342 4.651796 5.426924 4.344564 5.192868 3.848021 3.055209 4.968770 6.727804 6.284639 3.907463 6.385230 7.131201 6.302837 5.279328 7.580978 7.286471 3.209140 7.031654 8.214440 7.325275 5.706452 0.000000 0.7344465 0.3535864 0.2386809 -9.97007 -9.96143 -9.94980 -9.93743 -9.92989 -9.92833 -9.92780 -9.92763 -9.92585 -9.92008 -9.91922 -9.91576 -9.91489 -1.16501 -1.03868 -0.99252 -0.84953 -0.80726 -0.79781 -0.75148 -0.73421 -0.70012 -0.67503 -0.65136 -0.60495 -0.58890 -0.55536 -0.53797 -0.52319 -0.49487 -0.49336 -0.48324 -0.46247 -0.45504 -0.44739 -0.42987 -0.42585 -0.40834 -0.40482 -0.39788 -0.39055 -0.38618 -0.36854 -0.35228 -0.33991 -0.33940 -0.32742 -0.31478 -0.29172 -0.27681 -0.26583 -0.25781 -0.25086 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22.56744 22.58875 22.60248 22.63630 22.66612 22.71039 22.71897 22.73211 22.78600 22.80900 31.34543 31.50130 41.43736 41.50185 41.61547 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83454 -18.78647 -18.78350 -14.21331 -14.06263 -9.97007 -9.96143 -9.94980 -9.93743 -9.92989 -9.92833 -9.92780 -9.92763 -9.92585 -9.92008 -9.91922 -9.91576 -9.91489 -1.16501 -1.03868 -0.99252 -0.84953 -0.80726 -0.79781 -0.75148 -0.73421 -0.70012 -0.67503 -0.65136 -0.60495 -0.58890 -0.55536 -0.53797 -0.52319 -0.49487 -0.49336 -0.48324 -0.46247 -0.45504 -0.44739 -0.42987 -0.42585 -0.40834 -0.40482 -0.39788 -0.39055 -0.38618 -0.36854 -0.35228 -0.33991 -0.33940 -0.32742 -0.31478 -0.29172 -0.27681 -0.26583 -0.25781 -0.25086 -0.24289 -0.22202 -0.21823 -0.20342 -0.11857 -0.10401 -0.06587 -0.04031 -0.01019 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0.08101 -0.00113 -0.11935 0.13949 -0.25292 0.06347 0.36477 -0.13905 -0.28002 -0.09930 -0.02057 -0.07951 0.00046 -0.03841 -0.06298 -0.08239 -0.03531 -0.01277 -0.18273 -0.04296 -0.04723 0.21147 -0.00130 -0.07784 0.00136 0.08255 -0.01761 -0.01534 -0.05041 0.07884 -0.05310 -0.00354 -0.04903 -0.07544 0.00225 0.14030 -0.08060 0.03723 -0.07336 -0.00115 -0.25771 -0.00512 0.03213 0.00959 0.04161 0.07912 -0.01169 0.00378 0.06569 0.00207 0.30457 -0.00803 -0.01692 -0.15114 -0.00288 -0.03289 0.08852 0.02935 0.12086 0.09544 -0.05583 -0.00295 -0.10477 -0.08523 -0.02912 0.17351 -0.01998 -0.69394 0.23660 0.75428 -0.12301 -1.47613 0.34593 -0.80417 0.43249 -0.18802 -0.12983 -0.02559 0.12325 0.07720 0.02409 -0.27419 -0.06515 -0.01357 -0.05179 -0.24443 0.04551 -0.06831 0.04901 -0.03398 -0.01610 0.08338 -0.06722 -0.05002 0.06146 0.03025 0.06833 -0.11423 0.14929 0.08494 0.08166 0.08612 -0.06262 -0.01207 -0.00486 0.00209 -0.00384 0.00279 -0.00773 -0.00600 0.01383 -0.01096 -0.00819 0.00575 -0.00320 -0.00689 0.00423 0.01527 -0.02986 0.00319 -0.00070 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13245 0.85926 0.96029 0.94016 1.12718 0.96577 1.30571 0.35967 0.22428 0.51813 1.13259 0.85895 0.97991 0.90741 0.95261 1.34693 1.05370 0.19047 0.40956 0.36368 1.13263 0.85884 0.98697 0.91056 1.34629 0.97177 1.02829 0.37174 0.18039 0.34581 1.16013 0.82968 0.93211 0.77947 1.05384 0.90163 0.84276 0.09936 0.06788 0.26455 1.15950 0.83051 0.90108 0.55694 0.99576 1.00165 0.98616 0.12194 0.13385 0.29583 1.17432 0.81370 0.75542 0.44331 0.91099 0.93161 0.77959 -0.15296 -0.16682 0.22278 1.17432 0.81370 0.75224 0.45955 0.92397 0.90703 0.78273 -0.10314 -0.03097 0.20842 1.17430 0.81370 0.75448 0.42674 0.92276 0.92416 0.78230 -0.08121 -0.13656 0.21608 1.17430 0.81375 0.75233 0.43480 0.91480 0.91826 0.79503 -0.08157 -0.18100 0.22508 1.17431 0.81377 0.76467 0.35630 0.90673 0.87893 0.81583 0.36500 0.00504 0.21661 1.17433 0.81377 0.75979 0.40679 0.89093 0.85546 0.84654 -0.14917 -0.03995 0.21603 1.17434 0.81398 0.75271 0.55857 0.93579 0.94793 0.75111 0.16811 0.12607 0.22569 1.17432 0.81400 0.75027 0.54431 0.92329 0.95121 0.76635 0.01852 0.21519 0.23686 1.17435 0.81396 0.75426 0.56679 0.92077 0.97095 0.73972 0.02896 0.22437 0.22204 1.17436 0.81401 0.75453 0.56215 0.97187 0.90601 0.74710 0.16504 0.08814 0.21974 1.17437 0.81409 0.75550 0.52136 0.92098 0.94811 0.75484 -0.04588 0.11837 0.23833 1.17440 0.81410 0.75754 0.51174 0.93586 0.92951 0.75018 0.10422 0.01824 0.23851 1.17438 0.81410 0.75513 0.52086 0.94056 0.92391 0.75533 0.12257 -0.01050 0.24249 0.51748 0.22225 0.51968 0.22865 0.51248 0.18661 0.50386 0.21179 0.51609 0.24230 0.51808 0.24709 0.51792 0.24372 0.46322 0.13718 -4.1793 -2.1380 0.0079 4.6944 -107.4031 -81.3105 -105.1707 -7.8697 -0.0117 0.0710 -9.4417 16.6509 -7.2093 -7.8697 -0.0117 0.0710 -110.5682 30.7316 0.1510 -9.8171 -38.6598 -0.1792 15.5120 9.0390 0.3604 0.1413 -3725.5495 -1309.0283 -108.1198 -113.1021 -0.4787 -43.8818 1.0835 0.4183 0.2191 -872.9524 -664.0957 -337.9354 0.3602 0.6815 9.5859 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 0 232.15069999999992 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409194 0.000000 4.122288 2.282278 0.000000 1.448708 4.060875 2.872350 0.000000 4.525584 1.292821 1.284493 3.115913 0.000000 4.629856 4.750611 4.366902 3.612140 3.833501 0.000000 3.708635 3.566100 3.016529 2.446780 2.545900 1.435159 0.000000 4.242052 5.898392 5.207812 3.662195 4.904543 1.476681 2.362284 0.000000 2.866645 5.700655 4.715082 2.570192 4.655026 2.364003 2.390351 1.431839 0.000000 2.292692 4.315738 3.303154 1.324461 3.262802 2.365178 1.491511 2.359183 1.483489 0.000000 4.574115 2.371855 2.381840 3.145140 1.486895 2.440444 1.408855 3.684689 3.786644 2.669292 0.000000 5.993495 5.031501 5.053121 4.876620 4.316138 1.407562 2.478383 2.616539 3.742073 3.708692 2.833470 0.000000 5.311068 7.255566 6.589076 4.956871 6.285245 2.618848 3.741381 1.406482 2.467175 3.697723 5.004370 3.299891 0.000000 2.938464 6.936459 5.803598 3.311124 5.897907 3.703306 3.781663 2.469585 1.410861 2.637485 5.159499 5.026270 2.869422 0.000000 5.950980 2.862685 3.481335 4.539035 2.460545 2.816756 2.457932 4.276001 4.774629 3.909608 1.415413 2.454338 5.399332 6.184819 0.000000 6.544378 4.242382 4.687190 5.241735 3.769444 2.433560 2.842442 3.858457 4.751684 4.306135 2.445380 1.415397 4.696194 6.124773 1.411177 0.000000 5.335521 8.256779 7.398952 5.365552 7.246857 3.855959 4.740008 2.427710 2.816469 4.277084 6.101062 4.695715 1.417051 2.465893 6.672463 6.074855 0.000000 4.334829 8.118490 7.064816 4.696168 7.082418 4.270485 4.753779 2.813615 2.428698 3.868000 6.162632 5.397056 2.462718 1.417095 6.999208 6.671829 1.416561 0.000000 6.785952 6.101866 6.122830 5.785270 5.410113 2.180106 3.472165 2.925998 4.265550 4.542327 3.928130 1.094700 3.120722 5.391581 3.445366 2.181875 4.529271 5.481027 0.000000 6.329958 7.672194 7.183626 5.846075 6.765930 2.939596 4.278019 2.185085 3.466998 4.542845 5.375089 3.132638 1.095385 3.964765 5.490027 4.538174 2.183935 3.453947 2.599298 0.000000 2.343808 7.116697 5.852766 3.175134 6.104008 4.540579 4.324880 3.460352 2.177631 2.949397 5.612100 5.917671 3.960199 1.090785 6.780980 6.904182 3.458250 2.190142 6.380799 5.055547 0.000000 6.704934 2.606299 3.688028 5.261540 2.625590 3.910154 3.437971 5.366610 5.804570 4.820842 2.168696 3.451163 6.488634 7.209265 1.093520 2.186966 7.765855 8.071760 4.357004 6.543623 7.745109 0.000000 7.637170 4.922174 5.582145 6.327474 4.627743 3.428567 3.936818 4.780239 5.782266 5.398459 3.433635 2.180790 5.438558 7.130108 2.168766 1.094459 6.849071 7.575105 2.515272 5.090473 7.949522 2.513126 0.000000 6.369439 9.296518 8.468627 6.456607 8.298855 4.778893 5.772893 3.422454 3.911862 5.370983 7.105937 5.439118 2.178645 3.452094 7.575422 6.848936 1.095477 2.176943 5.082731 2.510898 4.356840 8.665859 7.524487 0.000000 4.849133 9.079737 7.950062 5.460664 8.045093 5.364505 5.793099 3.908850 3.423171 4.793373 7.199319 6.485682 3.449175 2.176611 8.078788 7.766956 2.175983 1.095323 6.529170 4.350281 2.521012 9.145705 8.665027 2.496956 0.000000 0.992345 5.414240 4.132154 1.922137 4.658093 5.434963 4.361670 5.182018 3.836184 3.073623 5.002648 6.753619 6.291141 3.909246 6.409670 7.161073 6.323509 5.289258 7.609117 7.297547 3.215627 7.046228 8.244873 7.350340 5.732309 0.000000 0.7118136 0.3462445 0.2387346 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= 191 192 192 192 192 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 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 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 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= 7750 NPrTT= 40872 LenC2= 7022 LenP2D= 23765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -833.813486841451 -833.748903448129 0.064583393322 -834.076217517901 -0.327314069772 -834.024264965945 0.051952551956 -834.104560436137 -0.080295470192 -834.156269949383 -0.051709513245 -834.159637304121 -0.003367354738 -834.160335827373 -0.000698523252 -834.160523935517 -0.000188108144 -834.160537462404 -0.000013526887 -834.160633788791 -0.000096326387 -834.160633299361 0.000000489430 -834.160634115289 -0.000000815929 -834.160634066572 0.000000048717 -834.160634197689 -0.000000131116 -834.160634207607 -0.000000009918 -834.160634207799 -0.000000000192 -834.160634207846 -0.000000000047 -834.160634207852 -0.000000000006 -834.160634208 19 8.314200453150e+02 -4.400316726967e+03 1.508662706110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.64425565e+00 -8.41137929e-01 3.09603907e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016596984 0.046447342 0.000103559 0.092072500 -0.026301377 0.001150658 -0.028656645 0.089905243 -0.001633167 0.032803576 0.000906395 0.000231039 -0.038470015 -0.057725382 0.000344034 -0.007076306 0.014030597 -0.000019873 -0.015132806 0.010827210 0.000013017 0.015771345 0.010919373 0.000023441 0.017776647 -0.003237878 -0.000006130 -0.015049164 -0.029834693 -0.000130245 0.006122435 -0.016241060 -0.000003818 0.001781274 -0.011722277 0.000005228 -0.006063255 -0.007521159 -0.000000076 -0.012804367 0.013925499 0.000006112 0.018201497 0.009128284 -0.000062391 -0.004581685 -0.013853932 0.000029496 -0.006267869 -0.013820201 -0.000003807 -0.006233990 0.012199121 -0.000002460 -0.001938723 -0.002480398 -0.000001713 -0.000352368 -0.005614699 0.000000974 -0.000115921 -0.000409985 -0.000001455 -0.004151043 0.001914989 -0.000002533 0.001842357 -0.001764054 -0.000004673 -0.003560336 -0.001572593 -0.000001928 -0.003679980 0.001167722 -0.000002784 -0.015640173 -0.019272088 -0.000030504 0.092072500 0.020082307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.187113935721 -834.187139125085 -0.000025189365 -834.187138632133 0.000000492952 -834.187139000539 -0.000000368406 -834.187139123969 -0.000000123429 -834.187139491188 -0.000000367219 -834.187139496966 -0.000000005778 -834.187139497293 -0.000000000327 -834.187139497331 -0.000000000038 -834.187139497358 -0.000000000028 -834.187139497 10 8.303751001022e+02 -4.368669508394e+03 1.493405010994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V V V V V V V V V V V V V V V -18.827306 -18.802203 -18.799995 -14.209413 -14.074335 -9.981360 -9.969626 -9.952912 -9.943687 -9.938762 -9.936385 -9.935810 -9.934887 -9.933929 -9.927070 -9.926644 -9.923051 -9.922740 -1.109687 -1.009815 -0.954161 -0.851294 -0.806866 -0.796510 -0.752318 -0.734131 -0.699225 -0.677046 -0.652181 -0.608552 -0.591092 -0.558631 -0.536029 -0.525609 -0.495881 -0.481864 -0.472408 -0.458383 -0.451813 -0.447239 -0.434418 -0.421887 -0.406997 -0.400517 -0.398680 -0.394579 -0.387000 -0.358839 -0.353839 -0.347506 -0.339856 -0.332283 -0.319007 -0.291215 -0.280839 -0.270052 -0.254498 -0.252812 -0.244296 -0.231489 -0.223567 -0.220421 -0.135014 -0.112774 -0.079059 -0.052193 -0.022942 0.001193 0.003861 0.055144 0.061072 0.083618 0.090961 0.093488 0.109465 0.112025 0.116140 0.123040 0.137256 0.144474 0.160349 0.179299 0.186928 0.189793 0.200031 0.201720 0.219845 0.222239 0.234909 0.242136 0.248274 0.259245 0.268909 0.271773 0.273794 0.289899 0.301099 0.306621 0.312764 0.315506 0.327397 0.335487 0.342257 0.354388 0.356489 0.360139 0.360748 0.365342 0.369529 0.377866 0.385259 0.385527 0.398045 0.416595 0.424468 0.426357 0.433902 0.442020 0.443380 0.457253 0.463273 0.488998 0.502048 0.509135 0.520115 0.531782 0.550817 0.558910 0.563757 0.572601 0.582747 0.585600 0.604170 0.608392 0.612192 0.620954 0.626298 0.646015 0.651806 0.660887 0.693048 0.703961 0.741555 0.754287 0.772450 0.794864 0.806128 0.828498 0.840313 0.841443 0.884651 0.899129 0.920133 0.927697 0.943666 0.950257 0.973204 0.983020 0.996258 1.021237 1.064440 1.100531 1.115781 1.150379 1.161072 1.162421 1.185163 1.212824 1.233103 1.280122 1.303472 1.356601 1.403890 1.454943 1.469889 1.582315 1.596270 1.718728 22.219082 22.434034 22.509122 22.557695 22.578149 22.595938 22.620770 22.651560 22.695594 22.710644 22.716981 22.768714 22.790229 31.326989 31.485000 41.421178 41.457309 41.538128 29.117875 29.116500 29.116905 22.047041 22.046957 15.953417 15.952063 15.952175 15.952130 15.954332 15.955434 15.954563 15.951917 15.952333 15.954510 15.955929 15.954656 15.955508 2.503769 2.506700 2.829831 1.668776 1.848143 1.712600 1.689621 1.746008 1.654957 1.692403 1.894854 1.766594 1.575123 1.531566 1.614177 1.911442 1.884866 1.762954 1.521940 1.523636 1.781010 1.840395 2.002355 1.683922 1.486756 1.151797 1.523426 1.441313 1.639014 1.483850 1.466066 1.492698 1.050096 1.505951 1.469836 1.374856 1.323343 2.386267 1.573608 2.236064 2.141982 2.344331 1.777835 1.326572 2.453893 1.910482 1.582489 1.572387 1.571964 1.770640 2.496228 2.332974 2.423558 1.248382 1.857266 1.673536 1.713385 1.762035 1.233880 1.413201 1.662065 1.411223 1.410823 1.478389 1.862693 1.432636 1.299773 2.302829 2.307918 1.789584 1.523500 1.291445 1.669364 1.422498 1.359304 1.629396 1.469608 1.396278 1.684582 1.358814 1.893680 2.154788 1.539038 1.942997 1.988941 1.734880 1.846010 1.850060 1.682228 1.727085 1.708638 2.155043 2.225981 1.771194 2.116496 1.860848 1.875992 1.787106 1.679202 1.995510 2.132757 1.699889 2.070730 2.091830 1.987573 1.968040 1.915368 2.176385 2.215854 2.033891 2.042207 1.943460 3.160939 2.401772 2.372791 2.737973 2.298496 2.568825 2.896967 2.572460 2.929346 2.407292 2.391818 2.624495 2.406326 2.318379 2.313077 2.574356 2.511175 2.343362 2.510541 2.850198 2.603998 2.938136 2.770510 2.751496 2.707216 2.824142 2.864956 2.878324 2.854680 2.682552 2.727608 2.992489 2.628393 2.644956 2.908470 2.886432 2.933714 2.917742 3.123360 2.859261 3.465345 3.074598 3.387237 3.909870 2.980517 4.947013 4.610295 5.295906 57.414883 57.407120 57.410257 57.410842 57.406920 57.404584 57.413825 57.400839 57.403832 57.389975 57.399279 57.384997 57.380837 80.067461 80.063304 105.851964 105.850835 105.839751 8.303751001022D+02 PT3877.800S 2018-02-28T20:50:07.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C H H H H H H H H -0.392907 -0.195824 -0.133285 0.068600 0.016776 0.288055 0.112143 0.203250 0.234212 -0.297192 0.225497 -0.454291 -0.394325 -0.416163 -0.402943 -0.200087 -0.234296 -0.238819 0.260275 0.251673 0.300905 0.284352 0.241604 0.234830 0.238360 0.399599 0.00000 -9.98136 -9.96963 -9.95291 -9.94369 -9.93876 -9.93639 -9.93581 -9.93489 -9.93393 -9.92707 -9.92664 -9.92305 -9.92274 -1.10969 -1.00981 -0.95416 -0.85129 -0.80687 -0.79651 -0.75232 -0.73413 -0.69922 -0.67705 -0.65218 -0.60855 -0.59109 -0.55863 -0.53603 -0.52561 -0.49588 -0.48186 -0.47241 -0.45838 -0.45181 -0.44724 -0.43442 -0.42189 -0.40700 -0.40052 -0.39868 -0.39458 -0.38700 -0.35884 -0.35384 -0.34751 -0.33986 -0.33228 -0.31901 -0.29122 -0.28084 -0.27005 -0.25450 -0.25281 -0.24430 -0.23149 -0.22357 -0.22042 -0.13501 -0.11277 -0.07906 -0.05219 -0.02294 0.00119 0.00386 0.05514 0.06107 0.08362 0.09096 0.09349 0.10946 0.11202 0.11614 0.12304 0.13726 0.14447 0.16035 0.17930 0.18693 0.18979 0.20003 0.20172 0.21984 0.22224 0.23491 0.24214 0.24827 0.25924 0.26891 0.27177 0.27379 0.28990 0.30110 0.30662 0.31276 0.31551 0.32740 0.33549 0.34226 0.35439 0.35649 0.36014 0.36075 0.36534 0.36953 0.37787 0.38526 0.38553 0.39805 0.41659 0.42447 0.42636 0.43390 0.44202 0.44338 0.45725 0.46327 0.48900 0.50205 0.50914 0.52012 0.53178 0.55082 0.55891 0.56376 0.57260 0.58275 0.58560 0.60417 0.60839 0.61219 0.62095 0.62630 0.64602 0.65181 0.66089 0.69305 0.70396 0.74155 0.75429 0.77245 0.79486 0.80613 0.82850 0.84031 0.84144 0.88465 0.89913 0.92013 0.92770 0.94367 0.95026 0.97320 0.98302 0.99626 1.02124 1.06444 1.10053 1.11578 1.15038 1.16107 1.16242 1.18516 1.21282 1.23310 1.28012 1.30347 1.35660 1.40389 1.45494 1.46989 1.58232 1.59627 1.71873 22.21908 22.43403 22.50912 22.55769 22.57815 22.59594 22.62077 22.65156 22.69559 22.71064 22.71698 22.76871 22.79023 31.32699 31.48500 41.42118 41.45731 41.53813 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85925 0.96464 0.93578 1.10126 0.96565 1.31393 0.36516 0.23088 0.53218 1.13278 0.85881 0.99269 0.93184 0.98408 1.26676 1.02912 0.26630 0.42659 0.30544 1.13279 0.85877 0.99567 0.92931 1.26180 1.04729 0.96803 0.41072 0.29275 0.26863 1.16027 0.82964 0.93508 0.82479 1.00678 0.87587 0.85772 0.15148 0.08499 0.27506 1.15966 0.83050 0.89307 0.65470 0.97551 0.98273 0.94925 0.18431 0.20351 0.16236 1.17435 0.81372 0.75447 0.46331 0.90768 0.92663 0.77380 -0.12072 -0.14376 0.22340 1.17431 0.81373 0.75044 0.47253 0.91338 0.90651 0.79418 -0.09322 0.00381 0.22125 1.17433 0.81372 0.75303 0.45491 0.91608 0.91922 0.77835 -0.07757 -0.17072 0.21921 1.17432 0.81379 0.75111 0.44911 0.90637 0.91351 0.79664 -0.09718 -0.21661 0.22658 1.17436 0.81373 0.76853 0.37296 0.90825 0.87248 0.80110 0.30835 0.00051 0.20862 1.17435 0.81381 0.76171 0.39527 0.88471 0.84526 0.84835 -0.16194 -0.06210 0.19679 1.17436 0.81402 0.75172 0.56522 0.92704 0.93793 0.75363 0.13965 0.12970 0.22969 1.17436 0.81402 0.75007 0.55926 0.91483 0.94483 0.76109 0.02798 0.20687 0.23992 1.17439 0.81398 0.75577 0.57188 0.90860 0.96845 0.73259 0.03269 0.22314 0.22260 1.17437 0.81404 0.75524 0.55823 0.95907 0.89866 0.75771 0.16523 0.05276 0.22989 1.17441 0.81412 0.75642 0.52803 0.91522 0.93866 0.75093 -0.02488 0.11810 0.24135 1.17443 0.81412 0.75791 0.52678 0.93238 0.92081 0.74290 0.10100 0.01844 0.24039 1.17442 0.81413 0.75525 0.53202 0.93620 0.91450 0.75109 0.11673 -0.00738 0.24624 0.51502 0.22907 0.51578 0.23594 0.51178 0.18683 0.50868 0.22288 0.51400 0.24441 0.51522 0.25156 0.51500 0.24955 0.48060 0.13173 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 O N N C C C C C C C C C C C C C H H H H H H H H -0.401241 -0.194411 -0.165761 -0.001677 0.004387 0.227124 0.043098 0.219446 0.282364 -0.228905 0.303781 -0.422968 -0.393226 -0.404087 -0.365196 -0.212350 -0.229156 -0.233191 0.255915 0.248286 0.301392 0.268441 0.241588 0.233225 0.235450 0.387671 0.00000 -1.63715784e+00 -1.10912361e+00 1.04185794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1612 -2.8191 0.2648 5.0332 -102.9063 -81.4041 -108.8006 -9.7131 -0.8886 2.5218 -5.2026 16.2996 -11.0970 -9.7131 -0.8886 2.5218 -94.7171 28.2629 5.6552 -9.1954 -47.6992 -8.7345 5.6284 4.8068 11.1068 3.5768 -3569.9477 -1307.3361 -165.9135 -156.2013 -39.6312 -46.6666 34.8356 11.2376 6.0605 -873.4045 -710.4703 -353.4714 6.8515 17.6978 -5.3833 0 -834.1871395 7.98E-9 4.275E-5 -3.8680409,12.1183599,-8.250319,-7.2214376,-0.6606628,1.8749331 C01 [X(C13H8N2O3)] -1.6371578 -1.1091236 0.1041858 @ 0.000063217 -0.000036958 0.000008718 -0.000084459 0.000022567 -0.000077585 -0.000047129 0.000096323 -0.000092283 -0.000065913 -0.000010760 0.000000672 0.000089614 -0.000126268 0.000171759 0.000057858 0.000039035 -0.000038017 -0.000062187 0.000035801 -0.000079643 -0.000019762 -0.000007301 0.000039684 -0.000030398 0.000021366 -0.000015706 0.000052948 -0.000015867 0.000076527 0.000054556 0.000037388 0.000000440 -0.000006089 -0.000030503 0.000032078 0.000020667 -0.000011483 -0.000004884 0.000049006 0.000004207 -0.000020226 -0.000020707 -0.000026977 0.000028071 0.000007632 -0.000011178 -0.000014141 -0.000017293 0.000008745 -0.000001832 -0.000014228 -0.000024486 0.000007512 -0.000001690 0.000007226 -0.000016868 0.000001115 -0.000002933 -0.000001884 -0.000012744 0.000002442 0.000002469 0.000002998 0.000021618 -0.000000135 0.000006146 0.000005165 0.000007070 0.000000854 -0.000004020 -0.000001211 -0.000001483 0.000001032 0.000000656 -0.000022532 0.000005817 -0.000011241 232.15069999999992 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000269037 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6944.inp" -scrdir="/scratch/" chk=000269037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269037 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000178 0.000047 0.002512 0.000785 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.444003e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1210.7022540004 196 464 196 62 62 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 0 232.15069999999992 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409194 0.000000 4.122288 2.282278 0.000000 1.448709 4.060875 2.872350 0.000000 4.525584 1.292822 1.284493 3.115913 0.000000 4.629856 4.750611 4.366902 3.612139 3.833500 0.000000 3.708635 3.566100 3.016529 2.446781 2.545900 1.435159 0.000000 4.242052 5.898391 5.207812 3.662195 4.904542 1.476680 2.362283 0.000000 2.866646 5.700656 4.715083 2.570192 4.655026 2.364003 2.390351 1.431839 0.000000 2.292692 4.315738 3.303154 1.324461 3.262801 2.365178 1.491512 2.359183 1.483489 0.000000 4.574115 2.371855 2.381839 3.145139 1.486894 2.440444 1.408855 3.684689 3.786644 2.669292 0.000000 5.993496 5.031501 5.053121 4.876620 4.316138 1.407563 2.478383 2.616539 3.742074 3.708693 2.833470 0.000000 5.311068 7.255566 6.589076 4.956871 6.285245 2.618848 3.741381 1.406482 2.467175 3.697724 5.004370 3.299891 0.000000 2.938464 6.936458 5.803598 3.311124 5.897906 3.703305 3.781663 2.469586 1.410860 2.637485 5.159498 5.026270 2.869422 0.000000 5.950980 2.862685 3.481334 4.539034 2.460544 2.816756 2.457932 4.276000 4.774629 3.909607 1.415413 2.454337 5.399332 6.184819 0.000000 6.544378 4.242382 4.687189 5.241735 3.769443 2.433560 2.842442 3.858456 4.751684 4.306135 2.445381 1.415396 4.696194 6.124772 1.411177 0.000000 5.335521 8.256779 7.398953 5.365552 7.246857 3.855959 4.740009 2.427711 2.816469 4.277084 6.101062 4.695716 1.417051 2.465893 6.672463 6.074855 0.000000 4.334829 8.118490 7.064816 4.696168 7.082418 4.270485 4.753779 2.813615 2.428698 3.868000 6.162631 5.397057 2.462718 1.417096 6.999208 6.671829 1.416561 0.000000 6.785952 6.101866 6.122830 5.785270 5.410113 2.180107 3.472165 2.925997 4.265550 4.542327 3.928130 1.094700 3.120722 5.391581 3.445367 2.181875 4.529271 5.481027 0.000000 6.329958 7.672195 7.183627 5.846075 6.765930 2.939597 4.278019 2.185086 3.466999 4.542846 5.375089 3.132639 1.095385 3.964766 5.490027 4.538174 2.183935 3.453948 2.599298 0.000000 2.343808 7.116697 5.852767 3.175135 6.104008 4.540579 4.324881 3.460352 2.177631 2.949397 5.612100 5.917672 3.960199 1.090785 6.780979 6.904182 3.458250 2.190142 6.380799 5.055547 0.000000 6.704934 2.606299 3.688028 5.261540 2.625590 3.910155 3.437971 5.366609 5.804571 4.820843 2.168697 3.451163 6.488635 7.209265 1.093520 2.186967 7.765855 8.071760 4.357005 6.543623 7.745110 0.000000 7.637170 4.922174 5.582145 6.327474 4.627743 3.428567 3.936818 4.780239 5.782266 5.398460 3.433635 2.180790 5.438558 7.130109 2.168766 1.094459 6.849072 7.575106 2.515273 5.090473 7.949522 2.513126 0.000000 6.369438 9.296518 8.468627 6.456606 8.298855 4.778892 5.772893 3.422454 3.911861 5.370982 7.105937 5.439118 2.178645 3.452094 7.575421 6.848936 1.095477 2.176943 5.082731 2.510898 4.356839 8.665859 7.524488 0.000000 4.849133 9.079737 7.950062 5.460664 8.045093 5.364505 5.793099 3.908850 3.423171 4.793373 7.199319 6.485683 3.449175 2.176612 8.078787 7.766956 2.175982 1.095323 6.529170 4.350281 2.521012 9.145705 8.665027 2.496955 0.000000 0.992345 5.414240 4.132155 1.922137 4.658093 5.434963 4.361670 5.182017 3.836184 3.073622 5.002647 6.753619 6.291141 3.909246 6.409670 7.161072 6.323509 5.289257 7.609117 7.297547 3.215627 7.046229 8.244873 7.350339 5.732308 0.000000 C13H8N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:17,18,16,13,14,12,15,8,6,9,11,7,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,17.1,18.1/rA:26OO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2s3;;s6;s6;s8;s4s7s9;s5s7;s6;s8;s9;s11;s12s15;s13;s14s17;s12;s13;s14;s15;s16;s17;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7118137 0.3462445 0.2387346 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= 7750 NPrTT= 40872 LenC2= 7022 LenP2D= 23765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -833.822870036908 -833.350985692785 0.471884344124 -832.417263081041 0.933722611743 -833.979581823728 -1.562318742687 -834.125244708801 -0.145662885072 -834.041517902060 0.083726806741 -834.139029087442 -0.097511185382 -834.186209358027 -0.047180270585 -834.186441475902 -0.000232117875 -834.187047870594 -0.000606394692 -834.187101132859 -0.000053262265 -834.187103863355 -0.000002730496 -834.187122744661 -0.000018881306 -834.187122435581 0.000000309079 -834.187122440437 -0.000000004855 -834.187122904835 -0.000000464398 -834.187123108040 -0.000000203205 -834.187123117236 -0.000000009196 -834.187123117951 -0.000000000715 -834.187123117997 -0.000000000045 -834.187123118012 -0.000000000015 -834.187123117989 0.000000000023 -834.187123118 22 8.303751373289e+02 -4.368669517373e+03 1.493405002926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200970. 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= 19306 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= 1.03D-14 1.23D-09 XBig12= 8.40D+02 1.71D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 3.41D+02 4.21D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 1.75D+00 1.58D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 1.83D-03 3.39D-03. 68 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 6.96D-07 8.17D-05. 21 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 9.63D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 1.53D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.803 5.752 213.818 6.766 1.079 71.009 522.613 5.118 548.458 41.247 21.050 150.126 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1648.200S 2018-02-28T20:57:04.000+01:00 -18.82731 -18.80220 -18.79999 -14.20941 -14.07434 -9.98136 -9.96963 -9.95291 -9.94369 -9.93876 -9.93639 -9.93581 -9.93488 -9.93393 -9.92707 -9.92664 -9.92305 -9.92274 -1.10969 -1.00982 -0.95416 -0.85129 -0.80686 -0.79651 -0.75232 -0.73413 -0.69922 -0.67705 -0.65218 -0.60855 -0.59109 -0.55863 -0.53603 -0.52561 -0.49588 -0.48186 -0.47241 -0.45838 -0.45181 -0.44724 -0.43442 -0.42189 -0.40700 -0.40052 -0.39868 -0.39458 -0.38700 -0.35884 -0.35384 -0.34751 -0.33986 -0.33228 -0.31901 -0.29122 -0.28084 -0.27005 -0.25450 -0.25281 -0.24430 -0.23149 -0.22357 -0.22042 -0.13501 -0.11277 -0.07906 -0.05219 -0.02294 0.00119 0.00386 0.05514 0.06107 0.08362 0.09096 0.09349 0.10946 0.11202 0.11614 0.12304 0.13726 0.14447 0.16035 0.17930 0.18693 0.18979 0.20003 0.20172 0.21984 0.22224 0.23491 0.24212 0.24828 0.25924 0.26890 0.27177 0.27379 0.28990 0.30109 0.30663 0.31276 0.31551 0.32739 0.33549 0.34225 0.35439 0.35649 0.36014 0.36075 0.36534 0.36953 0.37787 0.38526 0.38552 0.39805 0.41660 0.42447 0.42636 0.43390 0.44202 0.44338 0.45725 0.46327 0.48900 0.50205 0.50914 0.52012 0.53178 0.55082 0.55891 0.56376 0.57260 0.58275 0.58560 0.60417 0.60839 0.61219 0.62096 0.62630 0.64602 0.65181 0.66089 0.69305 0.70396 0.74156 0.75428 0.77245 0.79487 0.80613 0.82850 0.84031 0.84145 0.88465 0.89913 0.92014 0.92769 0.94367 0.95025 0.97320 0.98302 0.99625 1.02123 1.06444 1.10052 1.11578 1.15038 1.16108 1.16243 1.18515 1.21282 1.23310 1.28012 1.30347 1.35660 1.40389 1.45494 1.46989 1.58231 1.59627 1.71872 22.21908 22.43403 22.50912 22.55770 22.57815 22.59594 22.62077 22.65156 22.69559 22.71064 22.71698 22.76871 22.79023 31.32699 31.48500 41.42118 41.45731 41.53813 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 O N N C C C C C C C C C C C C C H H H H H H H H -0.401249 -0.194420 -0.165752 -0.001670 0.004387 0.227124 0.043008 0.219474 0.282635 -0.229016 0.303848 -0.422990 -0.393290 -0.404121 -0.365207 -0.212360 -0.229156 -0.233212 0.255915 0.248287 0.301395 0.268432 0.241588 0.233223 0.235452 0.387674 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 16 17 18 O O O N N C C C C C C C C C C C C C -0.013575 -0.194420 -0.165752 -0.001670 0.004387 0.227124 0.043008 0.219474 0.282635 -0.229016 0.303848 -0.167076 -0.145003 -0.102726 -0.096774 0.029228 0.004066 0.002240 0.00000 1.66963768e+00 -1.06101131e+00 -8.80931794e-02 2.51803026e+02 5.75224985e+00 2.13817680e+02 6.76633242e+00 1.07860602e+00 7.10091932e+01 -7.0305 -4.9559 -0.0010 -0.0004 0.0002 1.6938 43.8400 57.1052 109.6335 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 43.8355 57.1045 109.6334 120.2324 137.8191 164.8187 190.3276 227.5083 239.5180 301.8312 324.2597 369.1609 387.3707 407.8660 429.5252 456.8507 515.8596 527.3521 535.2708 556.5119 616.9276 626.9017 649.2865 670.8872 694.9461 721.4994 747.6991 756.1542 777.0797 801.4698 827.1288 846.1592 892.1429 900.4034 922.8776 952.6413 967.5656 982.4093 998.3768 1018.7699 1042.3040 1074.5113 1094.1312 1147.0496 1157.2139 1173.9071 1196.6758 1222.8059 1236.1349 1282.4239 1302.5982 1320.1358 1377.2002 1382.1612 1395.8022 1432.1566 1447.1514 1465.4837 1476.0995 1579.4954 1582.3679 1593.5853 1615.6535 1622.4104 3130.6740 3142.4008 3144.4207 3161.2818 3162.9625 3181.7259 3201.2094 3553.8381 9.2830 11.1346 4.3070 5.2419 9.8133 5.5769 6.1536 6.8618 5.8283 6.0206 8.3701 7.4724 4.7457 4.2569 4.5330 3.1352 1.4834 5.6317 4.7517 4.6137 5.3794 7.3993 3.9910 7.5766 5.7298 7.5969 1.7256 6.8694 1.6290 2.9767 2.4186 7.5232 8.9628 1.4700 1.4877 8.1219 1.4273 1.3718 1.3452 2.7927 3.7546 1.9854 2.4860 2.0909 1.6810 1.1166 1.6822 2.1873 7.0227 2.2219 1.7389 1.5285 4.6961 9.1153 4.3386 2.4195 3.1284 2.9411 4.4159 7.2125 7.1567 7.0767 7.6214 7.9044 1.0864 1.0888 1.0908 1.0937 1.0978 1.0974 1.0952 1.0674 0.0105 0.0214 0.0305 0.0446 0.1098 0.0893 0.1313 0.2093 0.1970 0.3232 0.5185 0.6000 0.4196 0.4172 0.4927 0.3855 0.2326 0.9228 0.8021 0.8419 1.2063 1.7133 0.9913 2.0092 1.6304 2.3300 0.5684 2.3141 0.5795 1.1266 0.9749 3.1736 4.2030 0.7022 0.7465 4.3428 0.7873 0.7800 0.7900 1.7077 2.4033 1.3506 1.7534 1.6209 1.3263 0.9066 1.4194 1.9270 6.3224 2.1529 1.7384 1.5694 5.2479 10.2598 4.9803 2.9238 3.8602 3.7215 5.6689 10.6017 10.5579 10.5884 11.7215 12.2587 6.2735 6.3347 6.3545 6.4398 6.4708 6.5456 6.6125 7.9430 0.9147 1.0534 1.8983 3.8972 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