Gaussian 09 GINC-KIMIK2124 CBGUSER 000075494 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.1675999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17721.inp" -scrdir="/scratch/" chk=000075494.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075494 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 21 20 22 19 20 21 22 8 11 15 12 16 11 13 19 12 14 20 23 24 17 21 18 22 17 25 18 26 27 28 1.3686 1.3687 1.3687 1.3687 1.2137 1.2136 1.2138 1.2137 1.4475 1.3974 1.4079 1.3974 1.408 1.381 1.371 1.4458 1.381 1.3711 1.4458 1.0845 1.0844 1.381 1.4459 1.3811 1.4458 1.3974 1.0871 1.3974 1.087 1.0839 1.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 19 20 8 8 11 7 7 12 11 11 13 12 12 14 7 7 9 8 8 10 9 9 17 10 10 18 7 7 17 8 8 18 13 13 15 14 14 16 1 1 3 2 2 4 1 1 5 2 2 6 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 21 22 11 15 15 12 16 16 13 19 19 14 20 20 9 23 23 10 24 24 17 21 21 18 22 22 17 25 25 18 26 26 15 27 27 16 28 28 3 9 9 4 10 10 5 13 13 6 14 14 113.2174 113.2199 119.7114 119.5802 120.7083 119.7128 119.5799 120.7073 122.0081 129.5598 108.4321 122.0104 129.5545 108.4351 117.2837 123.4066 119.2859 117.2862 123.4026 119.287 122.0137 108.4371 129.5492 122.0068 108.4386 129.5546 120.703 122.2436 117.0207 120.7037 122.2479 117.0159 117.2832 121.8323 120.8829 117.2857 121.8287 120.884 127.5697 104.9619 127.4683 127.5684 104.953 127.4784 127.548 104.9516 127.5004 127.5512 104.9533 127.4955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D68 D69 D70 D71 D72 D73 D74 D75 D76 21 21 19 19 22 22 20 20 11 11 15 15 8 8 15 15 8 8 11 11 7 7 16 16 7 7 12 12 13 13 19 19 11 11 19 19 11 11 13 13 14 14 20 20 12 12 20 20 12 12 14 14 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 7 7 25 25 8 8 26 26 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 21 21 20 20 22 22 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 17 17 17 17 18 18 18 18 3 9 5 13 4 10 6 14 12 16 12 16 9 23 9 23 17 25 17 25 10 24 10 24 18 26 18 26 7 23 7 23 17 21 17 21 1 3 1 3 8 24 8 24 18 22 18 22 2 4 2 4 15 27 15 27 1 5 1 5 16 28 16 28 2 6 2 6 13 27 13 27 14 28 14 28 -179.8988 0.0133 179.932 -0.0151 -179.894 0.0087 179.9347 -0.0083 30.0863 -149.947 -149.9607 30.006 179.9624 1.7542 0.0099 -178.1983 -179.9539 2.1871 -0.0013 -177.8604 179.9583 1.7656 -0.008 -178.2007 -179.9584 2.1763 0.008 -177.8574 -0.0156 178.2694 -179.9943 -1.7092 0.0128 -179.9857 179.9955 -0.003 179.9751 -0.1126 -0.0058 179.9065 0.0024 178.2725 -179.9832 -1.7131 0.0036 -179.9877 179.9918 0.0006 179.9817 -0.1155 -0.0054 179.8974 -0.0035 179.5284 179.9946 -0.4734 0.0107 -179.9364 -179.9877 0.0652 -0.0037 179.5329 179.9855 -0.4779 0.0044 -179.9386 -179.9859 0.071 -0.002 -179.5387 177.9653 -1.5713 -0.002 -179.5433 177.9715 -1.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 168 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8684 LenP2D= 28794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.13D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01397 0.01627 0.01647 0.01654 0.01771 0.01827 0.01882 0.01883 0.01999 0.02039 0.02044 0.02045 0.02073 0.02073 0.02100 0.02103 0.02160 0.02184 0.02232 0.02232 0.02243 0.02243 0.02251 0.02253 0.04629 0.15389 0.15839 0.15991 0.15992 0.15999 0.16011 0.16737 0.22423 0.22454 0.23081 0.23520 0.23874 0.24639 0.24923 0.24999 0.24999 0.25000 0.25000 0.25000 0.25000 0.25010 0.25589 0.25978 0.35136 0.35158 0.35466 0.35500 0.35529 0.35624 0.36349 0.36379 0.37781 0.38306 0.39330 0.41173 0.42183 0.42961 0.43114 0.45227 0.45526 0.45765 0.46219 0.47873 0.48133 0.48500 0.49842 0.49950 0.50607 0.51249 0.92664 0.98205 0.98235 0.98284 RFO step: Lambda=-2.91532555D-06. 1 2 3 0.00097874 0.00000219 0.00000000 0.00000257 0.00000109 0.00000109 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 R29 R30 R31 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 A47 A48 A49 A50 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 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.75292 2.75916 2.75295 2.75914 2.33139 2.33139 2.33168 2.33169 2.81698 2.69350 2.69958 2.69350 2.69958 2.64649 2.66870 2.81869 2.64649 2.66870 2.81868 2.06845 2.06845 2.65473 2.81303 2.65473 2.81304 2.66942 2.06917 2.66943 2.06917 2.06715 2.06715 1.90230 1.90230 2.10123 2.10059 2.08136 2.10123 2.10059 2.08136 2.12755 2.25749 1.89812 2.12755 2.25749 1.89812 2.06380 2.12020 2.09876 2.06380 2.12020 2.09876 2.11086 1.90109 2.27123 2.11086 1.90109 2.27123 2.12984 2.07752 2.07534 2.12984 2.07752 2.07534 2.05295 2.11198 2.11822 2.05295 2.11198 2.11822 2.13121 1.86211 2.28985 2.13120 1.86211 2.28987 2.12857 1.86112 2.29347 2.12858 1.86113 2.29345 3.13751 -0.00670 3.13982 0.00406 3.13801 -0.00757 3.13963 0.00486 0.60028 -2.53699 -2.53700 0.60892 -3.14074 0.03212 -0.00341 -3.11374 3.14115 0.03359 0.00382 -3.10374 -3.14078 0.03214 -0.00348 -3.11373 3.14113 0.03361 0.00382 -3.10370 -0.00011 3.11062 -3.13227 -0.02154 0.00345 -3.13838 3.13734 -0.00449 3.14006 -0.00448 0.00693 -3.13761 -0.00002 3.11064 -3.13218 -0.02152 0.00341 -3.13849 3.13730 -0.00460 3.14067 -0.00540 0.00753 -3.13854 -0.00304 3.13001 3.13885 -0.01129 0.00033 -3.13466 -3.14153 0.00667 -0.00307 3.12999 3.13891 -0.01122 -0.00009 -3.13396 3.14115 0.00728 -0.00056 -3.13358 3.10704 -0.02598 -0.00051 -3.13354 3.10705 -0.02598 -0.00019 -0.00004 -0.00019 -0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00010 -0.00004 0.00006 -0.00004 0.00006 0.00007 -0.00009 0.00003 0.00007 -0.00008 0.00004 0.00000 0.00000 0.00004 0.00004 0.00004 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00014 0.00013 -0.00018 0.00001 0.00019 0.00014 -0.00022 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00003 -0.00004 -0.00006 -0.00006 -0.00007 0.00006 -0.00005 0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00010 0.00010 -0.00008 0.00012 0.00004 0.00000 0.00005 0.00001 0.00015 -0.00020 0.00014 -0.00021 0.00004 0.00000 0.00005 0.00001 0.00017 -0.00023 0.00017 -0.00024 -0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00023 0.00002 0.00024 0.00002 0.00020 0.00021 0.00026 0.00026 0.00002 0.00029 0.00001 0.00029 0.00001 -0.00014 0.00049 0.00046 -0.00014 0.00049 0.00046 0.00004 0.00004 0.00006 0.00043 0.00006 0.00043 -0.00003 0.00006 -0.00003 0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00005 0.00014 -0.00009 -0.00005 0.00015 -0.00009 0.00009 0.00000 -0.00010 0.00009 0.00000 -0.00009 0.00003 -0.00014 0.00010 0.00003 -0.00014 0.00011 -0.00025 -0.00013 0.00039 -0.00025 -0.00013 0.00038 0.00007 -0.00028 0.00021 0.00007 -0.00028 0.00021 0.00016 -0.00008 -0.00008 0.00015 -0.00008 -0.00008 -0.00036 0.00008 0.00028 -0.00036 0.00008 0.00028 -0.00034 0.00017 0.00017 -0.00033 0.00017 0.00017 0.00057 0.00208 0.00302 -0.00292 0.00014 0.00281 0.00315 -0.00359 0.00122 0.00107 0.00109 0.00094 0.00001 0.00016 0.00014 0.00029 0.00035 0.00016 0.00022 0.00003 0.00005 0.00013 0.00020 0.00028 0.00037 0.00015 0.00023 0.00000 -0.00004 -0.00019 0.00087 0.00072 -0.00043 -0.00067 -0.00117 -0.00142 -0.00121 0.00050 -0.00039 0.00131 -0.00012 -0.00021 0.00079 0.00071 -0.00038 -0.00057 -0.00113 -0.00132 -0.00172 0.00129 -0.00090 0.00211 0.00076 0.00010 0.00106 0.00041 0.00268 -0.00404 0.00240 -0.00432 0.00078 0.00012 0.00101 0.00036 0.00303 -0.00460 0.00281 -0.00481 -0.00066 0.00000 -0.00048 0.00017 -0.00071 -0.00005 -0.00050 0.00016 -0.00077 -0.00041 -0.00078 -0.00041 -0.00017 -0.00018 -0.00027 -0.00027 0.00016 -0.00038 0.00008 -0.00038 0.00008 0.00023 -0.00063 -0.00042 0.00023 -0.00063 -0.00042 -0.00006 -0.00006 -0.00004 -0.00035 -0.00004 -0.00036 0.00003 -0.00009 0.00003 -0.00009 -0.00001 -0.00001 0.00021 0.00021 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00004 -0.00014 0.00012 0.00002 -0.00014 0.00012 0.00002 0.00001 0.00026 -0.00028 0.00001 0.00026 -0.00028 0.00036 0.00007 -0.00044 0.00036 0.00008 -0.00044 -0.00001 0.00038 -0.00038 -0.00001 0.00038 -0.00038 -0.00026 0.00014 0.00012 -0.00026 0.00014 0.00012 0.00053 -0.00007 -0.00045 0.00053 -0.00007 -0.00045 0.00049 -0.00023 -0.00026 0.00049 -0.00023 -0.00026 -0.00034 0.00104 -0.00020 -0.00080 -0.00040 0.00123 -0.00010 -0.00100 -0.00217 -0.00222 -0.00222 -0.00227 -0.00005 0.00012 0.00000 0.00017 -0.00021 0.00008 -0.00026 0.00003 -0.00005 0.00012 0.00001 0.00018 -0.00020 0.00007 -0.00026 0.00002 0.00017 0.00001 -0.00030 -0.00046 -0.00008 0.00003 0.00030 0.00041 -0.00048 0.00108 -0.00089 0.00066 0.00017 0.00001 -0.00029 -0.00045 -0.00009 0.00002 0.00028 0.00040 -0.00060 0.00124 -0.00100 0.00083 -0.00017 -0.00012 -0.00031 -0.00025 0.00023 -0.00045 0.00035 -0.00033 -0.00015 -0.00011 -0.00030 -0.00026 0.00036 -0.00066 0.00049 -0.00052 0.00034 0.00029 0.00007 0.00002 0.00033 0.00029 0.00007 0.00003 -0.00054 -0.00039 -0.00054 -0.00039 0.00003 0.00003 -0.00001 -0.00001 0.00017 -0.00009 0.00009 -0.00009 0.00009 0.00009 -0.00015 0.00004 0.00009 -0.00014 0.00004 -0.00002 -0.00002 0.00002 0.00007 0.00002 0.00007 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00019 0.00019 0.00008 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 -0.00005 0.00012 -0.00007 -0.00005 0.00012 -0.00007 0.00004 0.00013 -0.00017 0.00004 0.00013 -0.00017 0.00011 -0.00006 -0.00005 0.00011 -0.00006 -0.00005 0.00006 0.00010 -0.00017 0.00006 0.00010 -0.00017 -0.00011 0.00006 0.00004 -0.00010 0.00006 0.00004 0.00017 0.00001 -0.00017 0.00017 0.00001 -0.00017 0.00016 -0.00006 -0.00009 0.00016 -0.00005 -0.00008 0.00023 0.00312 0.00282 -0.00372 -0.00026 0.00404 0.00306 -0.00458 -0.00095 -0.00115 -0.00113 -0.00133 -0.00004 0.00028 0.00014 0.00046 0.00014 0.00024 -0.00004 0.00006 0.00000 0.00026 0.00020 0.00046 0.00017 0.00022 -0.00003 0.00002 0.00013 -0.00018 0.00058 0.00026 -0.00051 -0.00065 -0.00087 -0.00101 -0.00168 0.00157 -0.00129 0.00197 0.00004 -0.00020 0.00050 0.00026 -0.00047 -0.00055 -0.00085 -0.00092 -0.00232 0.00253 -0.00191 0.00294 0.00058 -0.00002 0.00076 0.00016 0.00291 -0.00448 0.00276 -0.00464 0.00063 0.00001 0.00071 0.00010 0.00339 -0.00525 0.00331 -0.00533 -0.00032 0.00029 -0.00041 0.00019 -0.00038 0.00024 -0.00043 0.00019 2.75238 2.75877 2.75240 2.75875 2.33142 2.33142 2.33167 2.33168 2.81715 2.69341 2.69966 2.69341 2.69966 2.64658 2.66855 2.81873 2.64658 2.66855 2.81872 2.06843 2.06843 2.65475 2.81310 2.65475 2.81311 2.66942 2.06915 2.66942 2.06915 2.06715 2.06715 1.90249 1.90249 2.10131 2.10056 2.08131 2.10131 2.10056 2.08131 2.12750 2.25761 1.89805 2.12750 2.25761 1.89805 2.06384 2.12033 2.09858 2.06384 2.12032 2.09859 2.11097 1.90103 2.27118 2.11097 1.90103 2.27118 2.12990 2.07762 2.07517 2.12990 2.07762 2.07517 2.05284 2.11204 2.11827 2.05284 2.11203 2.11827 2.13138 1.86212 2.28968 2.13138 1.86212 2.28969 2.12873 1.86107 2.29338 2.12874 1.86107 2.29337 3.13774 -0.00358 -3.14055 0.00034 3.13775 -0.00352 -3.14050 0.00028 0.59933 -2.53814 -2.53813 0.60759 -3.14078 0.03240 -0.00327 -3.11328 3.14129 0.03383 0.00378 -3.10368 -3.14078 0.03240 -0.00327 -3.11328 3.14130 0.03383 0.00378 -3.10368 0.00002 3.11044 -3.13169 -0.02127 0.00295 -3.13903 3.13647 -0.00550 3.13838 -0.00291 0.00565 -3.13564 0.00003 3.11044 -3.13168 -0.02127 0.00294 -3.13904 3.13646 -0.00552 3.13835 -0.00288 0.00562 -3.13561 -0.00246 3.12999 3.13961 -0.01113 0.00325 -3.13914 -3.13877 0.00203 -0.00245 3.13000 3.13962 -0.01112 0.00330 -3.13922 -3.13872 0.00195 -0.00088 -3.13330 3.10663 -0.02579 -0.00089 -3.13330 3.10662 -0.02579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000068 0.004603 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.363482e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 18 19 21 20 22 19 20 21 22 8 11 15 12 16 11 13 19 12 14 20 23 24 17 21 18 22 17 25 18 26 27 28 1.4568 1.4601 1.4568 1.4601 1.2337 1.2337 1.2339 1.2339 1.4907 1.4253 1.4286 1.4253 1.4286 1.4005 1.4122 1.4916 1.4005 1.4122 1.4916 1.0946 1.0946 1.4048 1.4886 1.4048 1.4886 1.4126 1.095 1.4126 1.095 1.0939 1.0939 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A47 A48 A49 A50 19 20 8 8 11 7 7 12 11 11 13 12 12 14 7 7 9 8 8 10 9 9 17 10 10 18 7 7 17 8 8 18 13 13 15 14 14 16 1 1 3 2 2 4 1 1 5 2 2 6 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 21 22 11 15 15 12 16 16 13 19 19 14 20 20 9 23 23 10 24 24 17 21 21 18 22 22 17 25 25 18 26 26 15 27 27 16 28 28 3 9 9 4 10 10 5 13 13 6 14 14 108.9936 108.9935 120.3915 120.3547 119.2533 120.3915 120.3547 119.2533 121.8995 129.3445 108.7542 121.8995 129.3445 108.7543 118.2472 121.4785 120.25 118.2471 121.4784 120.25 120.9433 108.9247 130.1319 120.9434 108.9246 130.1319 122.0307 119.0332 118.908 122.0307 119.0331 118.908 117.6254 121.0075 121.3653 117.6253 121.0075 121.3653 122.1096 106.6913 131.1989 122.109 106.6909 131.1996 121.9583 106.6346 131.4061 121.9586 106.6348 131.4052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 D69 D70 D71 D72 D73 D74 D75 21 21 19 19 22 22 20 20 11 11 15 15 8 8 15 15 8 8 11 11 7 7 16 16 7 7 12 12 13 13 19 19 11 11 19 19 11 11 13 13 14 14 20 20 12 12 20 20 12 12 14 14 9 9 21 21 9 9 17 17 10 10 22 22 10 10 18 18 7 7 25 25 8 8 26 1 1 1 1 2 2 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 19 19 21 21 20 20 22 22 8 8 8 8 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 11 11 11 11 13 13 13 13 19 19 19 19 12 12 12 12 14 14 14 14 20 20 20 20 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 17 17 17 17 18 18 18 3 9 5 13 4 10 6 14 12 16 12 16 9 23 9 23 17 25 17 25 10 24 10 24 18 26 18 26 7 23 7 23 17 21 17 21 1 3 1 3 8 24 8 24 18 22 18 22 2 4 2 4 15 27 15 27 1 5 1 5 16 28 16 28 2 6 2 6 13 27 13 27 14 28 14 179.7663 -0.3839 -180.1018 0.2327 179.7946 -0.4336 -180.1123 0.2786 34.3933 -145.3586 -145.3597 34.8885 -179.951 1.8402 -0.1953 -178.4042 179.9748 1.9245 0.2191 -177.8312 -179.9537 1.8416 -0.1991 -178.4039 179.9734 1.9255 0.2187 -177.8291 -0.0063 178.2254 -179.4657 -1.234 0.1979 -179.8158 179.7564 -0.2573 179.9124 -0.2567 0.3971 -179.772 -0.0011 178.2265 -179.4608 -1.2332 0.1955 -179.8224 179.7543 -0.2637 179.9472 -0.3097 0.4316 -179.8252 -0.1742 179.3364 179.8427 -0.6467 0.0191 -179.6025 -179.9963 0.3821 -0.1762 179.3351 179.8461 -0.6427 -0.0051 -179.5628 -180.0252 0.417 -0.0324 -179.5412 178.0203 -1.4885 -0.0291 -179.5385 178.0211 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 288.1675999999998 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.000096 0.000000 2.317674 8.799786 0.000000 8.799786 2.317674 7.301404 0.000000 2.317618 10.989748 4.579950 10.132202 0.000000 10.989650 2.317584 10.132109 4.579902 11.608544 0.000000 4.552098 5.928377 4.433427 5.468720 5.109556 6.550182 0.000000 5.928380 4.552094 5.468732 4.433410 6.550274 5.109464 1.447508 0.000000 2.232682 7.823988 2.387110 6.809664 3.461161 8.758122 2.372580 3.704575 0.000000 7.823988 2.232682 6.809664 2.387110 8.758220 3.461075 3.704572 2.372572 5.624431 0.000000 3.587749 6.452031 3.065297 5.529647 4.731128 7.421376 1.397436 2.460332 1.380968 4.257605 0.000000 6.452024 3.587747 5.529630 3.065312 7.421475 4.731021 2.460315 1.397395 4.257596 1.380962 2.901959 0.000000 2.232687 8.613050 3.460828 7.819320 2.387579 9.290300 2.749373 4.196795 1.370990 6.380613 2.407016 5.045726 0.000000 8.613149 2.232634 7.819403 3.460850 9.290505 2.387375 4.196905 2.749483 6.380712 1.371064 5.045824 2.407101 6.945881 0.000000 4.552142 6.961686 5.109193 6.713792 4.433922 7.264227 1.407927 2.467713 2.749501 4.800690 2.438145 3.685529 2.372586 5.034783 0.000000 6.961686 4.552142 6.713792 5.109193 7.264326 4.433823 2.467730 1.407952 4.800690 2.749501 3.685525 2.438119 5.034675 2.372664 2.907489 0.000000 3.587768 8.273411 4.730805 7.817928 3.065812 8.656786 2.438064 3.754500 2.407111 6.074529 2.835057 4.856325 1.381001 6.405937 1.397416 4.282871 0.000000 8.273415 3.587785 7.817924 4.730830 8.656895 3.065716 3.754526 2.438099 6.074534 2.407136 4.856325 2.835057 6.405839 1.381050 4.282890 1.397421 5.668804 0.000000 1.368555 8.823114 1.213717 7.539076 3.455431 9.947565 3.769737 5.010554 1.445774 6.699079 2.557438 5.347149 2.285456 7.581828 4.174774 6.168492 3.608246 7.393113 0.000000 8.823028 1.368704 7.538977 1.213579 9.947592 3.455533 5.010507 3.769712 6.699004 1.445794 5.347094 2.557396 7.581671 2.285574 6.168462 4.174816 7.393068 3.608359 7.615311 0.000000 1.368664 9.973393 3.455478 9.025506 1.213785 10.722241 4.174769 5.620464 2.285602 7.746689 3.608320 6.388684 1.445865 8.369011 3.769775 6.472056 2.557441 7.845497 2.285390 8.888530 0.000000 9.973393 1.368664 9.025506 3.455478 10.722340 1.213711 5.620468 4.174773 7.746689 2.285602 6.388686 3.608309 8.368907 1.445767 6.472056 3.769775 7.845489 2.557452 8.888604 2.285547 9.783849 0.000000 4.096310 6.019819 2.895030 4.858826 5.593527 7.242243 2.190343 2.734874 2.132664 3.952528 1.084452 2.677976 3.376995 4.924976 3.440715 4.042794 3.918360 5.002186 2.837425 4.834335 4.413614 6.145040 0.000000 6.019798 4.096288 4.858825 2.895077 7.242298 5.593376 2.734760 2.190195 3.952485 2.132600 2.677941 1.084366 4.924843 3.377007 4.042709 3.440592 5.002120 3.918275 4.834394 2.837319 6.145003 4.413556 2.199709 0.000000 5.566395 6.930819 6.194030 7.005292 5.158536 6.926783 2.190232 2.723994 3.835756 4.911876 3.434387 4.021650 3.345468 4.878360 1.087075 2.661362 2.124804 3.936294 5.256681 6.315246 4.665225 6.271749 4.363626 4.580150 0.000000 6.930897 5.566306 7.005357 6.193964 6.926960 5.158342 2.724053 2.190239 4.911941 3.835684 4.021688 3.434319 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0.51452 0.19544 0.51456 0.19537 0.51793 0.22364 0.51796 0.22358 0.51448 0.20303 0.51448 0.20303 -0.0004 5.5055 -0.0004 5.5055 -189.3312 -128.9826 -120.8611 -0.0022 2.0107 0.0008 -42.9396 17.4090 25.5305 -0.0022 2.0107 0.0008 -0.0214 75.8171 -0.0028 0.0119 21.9104 -0.0033 0.0027 -3.3639 -0.0030 -20.6283 -12487.9680 -1586.8161 -216.6626 0.0049 -108.5559 -0.0296 0.0005 -12.0006 -0.0021 -2141.4643 -1562.7371 -295.4779 0.0136 72.6328 -0.0028 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 0 288.1675999999998 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.401645 0.000000 2.356886 9.177566 0.000000 9.177650 2.356892 7.689999 0.000000 2.358269 11.382745 4.654939 10.477999 0.000000 11.382654 2.358262 10.477817 4.654939 12.012828 0.000000 4.740147 6.156466 4.592304 5.666710 5.285080 6.770005 0.000000 6.156463 4.740148 5.666700 4.592312 6.770011 5.285075 1.490681 0.000000 2.365424 8.101461 2.484168 7.072384 3.570150 9.019692 2.425352 3.798242 0.000000 8.101516 2.365426 7.072446 2.484169 9.019752 3.570149 3.798243 2.425352 5.773688 0.000000 3.737745 6.713015 3.195829 5.782277 4.865168 7.658760 1.425338 2.530522 1.400463 4.390504 0.000000 6.713076 3.737750 5.782339 3.195837 7.658833 4.865167 2.530522 1.425338 4.390493 1.400464 3.021617 0.000000 2.364770 8.911416 3.569383 8.088129 2.483534 9.583442 2.821868 4.312402 1.412214 6.546753 2.458832 5.190742 0.000000 8.911409 2.364766 8.088115 3.569382 9.583444 2.483531 4.312401 2.821867 6.546752 1.412213 5.190743 2.458832 7.133640 0.000000 4.718270 7.204260 5.248025 6.905006 4.591921 7.520751 1.428555 2.532827 2.786270 4.906169 2.462194 3.759209 2.410249 5.173692 0.000000 7.204191 4.718267 6.904926 5.248030 7.520686 4.591914 2.532827 1.428555 4.906174 2.786270 3.759204 2.462194 5.173694 2.410248 3.026167 0.000000 3.744809 8.536617 4.861367 8.037205 3.213587 8.928799 2.485310 3.841989 2.451140 6.203547 2.874655 4.959487 1.404823 6.563328 1.412599 4.411263 0.000000 8.536553 3.744802 8.037124 4.861368 8.928744 3.213579 3.841989 2.485311 6.203548 2.451140 4.959479 2.874656 6.563330 1.404822 4.411268 1.412599 5.809092 0.000000 1.456781 9.127138 1.233721 7.837106 3.545631 10.232057 3.863707 5.139899 1.491587 6.881899 2.614344 5.517335 2.360860 7.779140 4.258769 6.304023 3.699152 7.551120 0.000000 9.127239 1.456796 7.837237 1.233719 10.232150 3.545637 5.139895 3.863702 6.881901 1.491583 5.517354 2.614340 7.779135 2.360857 6.304004 4.258765 7.551109 3.699148 7.829765 0.000000 1.460086 10.315018 3.546825 9.340359 1.233873 11.056971 4.289726 5.778805 2.360900 7.957363 3.699773 6.579324 1.488590 8.599922 3.850549 6.651187 2.623967 8.043384 2.374573 9.129961 0.000000 10.315018 1.460073 9.340341 3.546819 11.056990 1.233875 5.778808 4.289729 7.957358 2.360902 6.579320 3.699776 8.599926 1.488594 6.651198 3.850552 8.043394 2.623970 9.129955 2.374573 10.058678 0.000000 4.256606 6.258266 3.048565 5.120142 5.738821 7.438784 2.204321 2.773743 2.168842 4.067398 1.094576 2.785697 3.446392 5.039665 3.466108 4.073410 3.968766 5.066050 2.905062 4.995983 4.526350 6.308880 0.000000 6.258394 4.256620 5.120291 3.048584 7.438915 5.738826 2.773741 2.204319 4.067381 2.168843 2.785701 1.094576 5.039662 3.446392 4.073412 3.466107 5.066058 3.968767 4.995947 2.905060 6.308890 4.526354 2.334896 0.000000 5.752236 7.110783 6.338502 7.124094 5.354772 7.139300 2.181279 2.733399 3.880812 4.954467 3.449530 4.030562 3.402630 4.960620 1.094959 2.747671 2.165588 4.026948 5.351737 6.387087 4.769862 6.392927 4.369943 4.550605 0.000000 7.110657 5.752228 7.123956 6.338503 7.139171 5.354758 2.733397 2.181278 4.954472 3.880812 4.030550 3.449529 4.960622 3.402629 2.747674 1.094960 4.026940 2.165589 6.387112 5.351733 6.392906 4.769865 4.550595 4.369941 2.275406 0.000000 4.283863 9.371974 5.748986 8.988515 3.092134 9.599838 3.479511 4.722965 3.446364 7.082298 3.968508 5.902152 2.180230 7.321620 2.191024 5.086830 1.093889 6.452034 4.539368 8.455225 2.934694 8.788660 5.062605 6.067377 2.511507 4.539155 0.000000 9.371872 4.283850 8.988390 5.748984 9.599747 3.092120 4.722965 3.479511 7.082298 3.446363 5.902138 3.968508 7.321623 2.180229 5.086842 2.191025 6.452037 1.093889 8.455237 4.539363 8.788645 2.934696 6.067360 5.062605 4.539174 2.511509 6.973811 0.000000 0.7695438 0.1167710 0.1037971 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 10440 NPrTT= 55758 LenC2= 8571 LenP2D= 28293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.88D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1062.91688310482 -1063.00937786862 -0.092494763805 -1063.20467402096 -0.195296152338 -1062.34889013535 0.855783885608 -1063.26518401146 -0.916293876112 -1063.33444611602 -0.069262104551 -1063.34124712692 -0.006801010902 -1063.34146726860 -0.000220141680 -1063.34148400180 -0.000016733198 -1063.34148880709 -0.000004805292 -1063.34146870933 0.000020097760 -1063.34146800277 0.000000706561 -1063.34146891075 -0.000000907980 -1063.34146891624 -0.000000005494 -1063.34146893296 -0.000000016718 -1063.34146893353 -0.000000000572 -1063.34146893352 0.000000000010 -1063.34146893356 -0.000000000038 -1063.34146893 18 1.060809473825e+03 -5.659899802646e+03 1.947967399760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 4160749568 MDV= 3795296337 LenX= 3795296337 LenY= 3795242072 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51342280e-04 2.16601225e+00 -1.52045261e-04 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.075584810 -0.042254193 0.007645790 0.075543756 -0.042286447 -0.007666793 -0.006843637 -0.040295599 0.010497230 0.006807906 -0.040476942 -0.010553580 -0.039391891 0.015382076 -0.005950926 0.039505183 0.015462532 0.005974911 0.002526623 0.005052658 -0.000348424 -0.002527146 0.005094241 0.000385626 0.027526494 -0.004272786 0.001776340 -0.027496833 -0.004238064 -0.001755440 -0.003918596 -0.010574729 0.002819095 0.003950901 -0.010539352 -0.002835801 0.004114207 0.023519498 -0.005850971 -0.004265569 0.023491554 0.005825085 -0.008885668 0.009023627 -0.003410729 0.008914293 0.008975617 0.003385425 0.002760859 0.013278953 -0.003258570 -0.002732241 0.013238325 0.003247533 0.030940201 0.004537520 0.000676158 -0.030836745 0.004788779 -0.000584735 0.021665170 0.024646123 -0.005727962 -0.021713832 0.024544540 0.005709890 0.004890977 -0.004240732 0.001770311 -0.004913947 -0.004295349 -0.001784985 0.006642247 0.001292547 -0.000372636 -0.006674634 0.001330215 0.000384510 -0.004770201 0.004906526 -0.001681213 0.004766932 0.004908860 0.001684864 0.075584810 0.019095078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.38462654845 -1063.38469917932 -0.000072630867 -1063.38469456502 0.000004614295 -1063.38470077956 -0.000006214540 -1063.38470076659 0.000000012974 -1063.38470094680 -0.000000180212 -1063.38470095135 -0.000000004552 -1063.38470095170 -0.000000000352 -1063.38470095179 -0.000000000090 -1063.38470095177 0.000000000022 -1063.38470095 10 1.058637628668e+03 -5.569013489447e+03 1.903952195710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777784. IVT= 183326 IEndB= 183326 NGot= 4160749568 MDV= 3795296337 LenX= 3795296337 LenY= 3795242072 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.846016 -18.846015 -18.813704 -18.813701 -18.813539 -18.813536 -10.075397 -10.075390 -10.075133 -10.075129 -9.990140 -9.990006 -9.983982 -9.983973 -9.983200 -9.983195 -9.977539 -9.977532 -9.977006 -9.977000 -9.975337 -9.975327 -1.058200 -1.058193 -1.018732 -1.018697 -0.977343 -0.977325 -0.864102 -0.848783 -0.792309 -0.756521 -0.754990 -0.740508 -0.668993 -0.656969 -0.649972 -0.620402 -0.606160 -0.583589 -0.570163 -0.554634 -0.520643 -0.498633 -0.493869 -0.478129 -0.470940 -0.463406 -0.463223 -0.456094 -0.446967 -0.437957 -0.430155 -0.418328 -0.416053 -0.407774 -0.398959 -0.398025 -0.397417 -0.390870 -0.379786 -0.376456 -0.369719 -0.364209 -0.363832 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13255 0.85908 0.96758 0.89856 1.13092 1.04491 1.20033 0.31872 0.22932 0.44325 1.13255 0.85908 0.96758 0.89856 1.13094 1.04489 1.20033 0.31874 0.22932 0.44324 1.13258 0.85905 0.98583 0.85496 1.30679 1.06348 0.98986 0.42704 0.20316 0.32684 1.13258 0.85905 0.98583 0.85496 1.30678 1.06346 0.98989 0.42703 0.20313 0.32687 1.13258 0.85905 0.98640 0.85095 1.17343 1.18736 0.99935 0.27711 0.34377 0.33831 1.13258 0.85905 0.98640 0.85095 1.17342 1.18741 0.99930 0.27712 0.34379 0.33828 1.17438 0.81384 0.75555 0.46583 0.90921 0.90907 0.77420 -0.13421 -0.21376 0.16589 1.17438 0.81384 0.75555 0.46583 0.90921 0.90906 0.77421 -0.13421 -0.21376 0.16588 1.17430 0.81377 0.75142 0.48988 0.93408 0.89219 0.80200 -0.09438 -0.10547 0.19476 1.17430 0.81377 0.75142 0.48988 0.93408 0.89221 0.80199 -0.09438 -0.10543 0.19471 1.17436 0.81388 0.75088 0.60621 0.92436 0.92803 0.76325 0.13037 0.20473 0.19794 1.17436 0.81388 0.75088 0.60621 0.92436 0.92802 0.76325 0.13038 0.20473 0.19795 1.17430 0.81382 0.75308 0.48634 0.89361 0.92763 0.80557 -0.04761 -0.14418 0.18910 1.17430 0.81382 0.75308 0.48634 0.89361 0.92762 0.80558 -0.04760 -0.14420 0.18911 1.17440 0.81398 0.75452 0.57597 0.92668 0.91486 0.76292 0.09813 0.14838 0.21124 1.17440 0.81398 0.75452 0.57597 0.92669 0.91486 0.76293 0.09814 0.14838 0.21124 1.17439 0.81398 0.75440 0.57642 0.92506 0.93025 0.75313 0.09961 0.13467 0.19852 1.17439 0.81398 0.75440 0.57642 0.92506 0.93024 0.75314 0.09961 0.13467 0.19852 1.17461 0.81381 0.80247 0.25678 0.81880 0.88039 0.74743 0.15475 0.07738 0.14924 1.17461 0.81381 0.80247 0.25679 0.81880 0.88042 0.74739 0.15474 0.07734 0.14927 1.17462 0.81383 0.80304 0.24926 0.92050 0.78449 0.74094 0.10984 0.11549 0.15213 1.17462 0.81383 0.80304 0.24926 0.92049 0.78448 0.74096 0.10984 0.11552 0.15209 0.50967 0.20359 0.50967 0.20359 0.51402 0.22866 0.51402 0.22866 0.50917 0.21225 0.50917 0.21225 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 28 O O O O O O C C C C C C C C C C C C C C C C H H H H H H -0.225214 -0.225213 -0.149581 -0.149577 -0.148299 -0.148305 0.380001 0.380012 0.147439 0.147446 -0.494010 -0.494015 0.148344 0.148340 -0.381100 -0.381102 -0.360426 -0.360432 0.124349 0.124343 0.135853 0.135856 0.286743 0.286740 0.257325 0.257326 0.278579 0.278580 0.00000 2.94642972e-05 2.41598797e+00 -1.00412700e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 6.1408 -0.0026 6.1408 -200.2522 -128.6738 -122.5909 0.0036 3.6744 0.0025 -49.7465 21.8318 27.9147 0.0036 3.6744 0.0025 0.0072 76.9484 -0.0069 -0.0058 47.1212 -0.0777 0.0027 -0.2985 -0.0080 -22.9259 -13725.3212 -1615.3812 -258.8508 0.1362 -73.3326 0.0487 0.0179 5.2782 0.0101 -2271.9931 -1703.7950 -309.9932 0.0282 95.0546 -0.0151 0 -1063.384701 6.63E-9 1.861E-4 -36.9853233,16.2314235,20.7538999,0.0026442,2.7318039,0.0018657 C01 [X(C16H6O6)] 0.0000295 2.415988 -0.0010041 @ 0.000180636 0.000066565 0.000331938 -0.000178421 0.000088618 -0.000415303 0.000021849 -0.000028323 0.000078942 -0.000019605 -0.000010572 -0.000134864 -0.000004143 0.000081470 0.000291599 0.000005772 0.000092550 -0.000329786 -0.000076902 -0.000087508 0.000025426 0.000076163 -0.000089239 -0.000019303 -0.000082383 0.000049790 0.000061660 0.000082451 0.000065662 -0.000110625 0.000106611 0.000067988 -0.000081603 -0.000105478 0.000071418 0.000071753 0.000101807 -0.000038795 0.000277291 -0.000098733 -0.000028204 -0.000309618 -0.000029415 0.000009225 -0.000023067 0.000029428 0.000008276 0.000027204 -0.000004940 0.000110951 0.000066043 0.000004938 0.000111651 -0.000068893 -0.000239871 0.000062508 -0.000230427 0.000236285 0.000012795 0.000386998 -0.000031113 -0.000282263 -0.000803484 0.000024814 -0.000311031 0.000909282 -0.000027022 -0.000008123 0.000011346 0.000027075 -0.000008221 -0.000011475 -0.000017372 0.000000842 -0.000013025 0.000017533 0.000001009 0.000012234 -0.000001415 -0.000004581 -0.000005680 0.000001450 -0.000004458 0.000005436 288.1675999999998 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000075494 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C16H6O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25652.inp" -scrdir="/scratch/" chk=000075494-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 000075494 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 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 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| 0.000910 0.000186 0.006752 0.002599 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.546174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.0389529457 232 552 232 75 75 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 28 28 28 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 0 288.1675999999998 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.401645 0.000000 2.356887 9.177565 0.000000 9.177649 2.356892 7.689998 0.000000 2.358269 11.382745 4.654940 10.477999 0.000000 11.382653 2.358262 10.477817 4.654939 12.012828 0.000000 4.740146 6.156466 4.592304 5.666709 5.285080 6.770006 0.000000 6.156463 4.740148 5.666700 4.592312 6.770011 5.285075 1.490681 0.000000 2.365423 8.101461 2.484168 7.072384 3.570150 9.019693 2.425352 3.798243 0.000000 8.101516 2.365426 7.072446 2.484169 9.019752 3.570149 3.798242 2.425351 5.773688 0.000000 3.737745 6.713014 3.195829 5.782276 4.865168 7.658760 1.425338 2.530522 1.400463 4.390503 0.000000 6.713076 3.737750 5.782338 3.195837 7.658834 4.865167 2.530521 1.425338 4.390493 1.400464 3.021617 0.000000 2.364770 8.911416 3.569384 8.088129 2.483534 9.583443 2.821868 4.312402 1.412214 6.546752 2.458832 5.190742 0.000000 8.911409 2.364765 8.088115 3.569381 9.583445 2.483531 4.312401 2.821867 6.546753 1.412213 5.190743 2.458832 7.133640 0.000000 4.718269 7.204259 5.248025 6.905005 4.591922 7.520752 1.428555 2.532827 2.786270 4.906169 2.462193 3.759208 2.410248 5.173692 0.000000 7.204190 4.718267 6.904926 5.248030 7.520686 4.591914 2.532827 1.428555 4.906174 2.786270 3.759204 2.462194 5.173694 2.410248 3.026167 0.000000 3.744808 8.536617 4.861367 8.037204 3.213587 8.928799 2.485311 3.841989 2.451140 6.203546 2.874654 4.959486 1.404822 6.563328 1.412599 4.411263 0.000000 8.536553 3.744802 8.037124 4.861368 8.928745 3.213578 3.841989 2.485311 6.203548 2.451141 4.959480 2.874656 6.563330 1.404822 4.411269 1.412600 5.809093 0.000000 1.456781 9.127138 1.233721 7.837106 3.545632 10.232057 3.863707 5.139899 1.491587 6.881899 2.614344 5.517335 2.360861 7.779140 4.258769 6.304023 3.699152 7.551121 0.000000 9.127239 1.456796 7.837238 1.233719 10.232151 3.545636 5.139895 3.863702 6.881902 1.491583 5.517354 2.614341 7.779135 2.360857 6.304004 4.258765 7.551109 3.699148 7.829765 0.000000 1.460086 10.315019 3.546826 9.340359 1.233872 11.056972 4.289727 5.778805 2.360900 7.957363 3.699774 6.579324 1.488591 8.599923 3.850549 6.651187 2.623967 8.043385 2.374575 9.129962 0.000000 10.315017 1.460072 9.340341 3.546819 11.056991 1.233876 5.778807 4.289729 7.957358 2.360902 6.579319 3.699776 8.599926 1.488594 6.651198 3.850553 8.043394 2.623969 9.129955 2.374572 10.058678 0.000000 4.256605 6.258266 3.048565 5.120142 5.738821 7.438784 2.204320 2.773743 2.168842 4.067398 1.094576 2.785697 3.446392 5.039665 3.466107 4.073410 3.968766 5.066051 2.905062 4.995983 4.526350 6.308879 0.000000 6.258394 4.256620 5.120291 3.048583 7.438916 5.738826 2.773741 2.204319 4.067382 2.168842 2.785701 1.094575 5.039662 3.446392 4.073411 3.466107 5.066058 3.968767 4.995947 2.905060 6.308891 4.526353 2.334896 0.000000 5.752236 7.110783 6.338503 7.124093 5.354773 7.139300 2.181280 2.733398 3.880812 4.954466 3.449530 4.030561 3.402630 4.960620 1.094960 2.747671 2.165589 4.026948 5.351738 6.387087 4.769863 6.392926 4.369943 4.550605 0.000000 7.110657 5.752228 7.123957 6.338503 7.139172 5.354758 2.733398 2.181279 4.954472 3.880812 4.030550 3.449529 4.960622 3.402629 2.747675 1.094959 4.026941 2.165589 6.387113 5.351733 6.392907 4.769864 4.550596 4.369941 2.275406 0.000000 4.283862 9.371974 5.748986 8.988514 3.092134 9.599839 3.479511 4.722965 3.446364 7.082298 3.968508 5.902152 2.180230 7.321621 2.191024 5.086831 1.093890 6.452034 4.539368 8.455226 2.934694 8.788660 5.062605 6.067378 2.511508 4.539156 0.000000 9.371871 4.283850 8.988389 5.748983 9.599747 3.092120 4.722965 3.479511 7.082298 3.446363 5.902138 3.968508 7.321623 2.180229 5.086842 2.191025 6.452037 1.093888 8.455237 4.539363 8.788645 2.934695 6.067360 5.062605 4.539173 2.511508 6.973812 0.000000 C16H6O6 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 0 288.1675999999998 AuxInfo=1/0/N:15,16,17,18,11,12,7,8,13,14,9,10,21,22,19,20,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,19.1,20.1/rA:28OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;;;s7s9;s8s10;s9;s10;s7;s8;s13s15;s14s16;s1s3s9;s2s4s10;s1s5s13;s2s6s14;s11;s12;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7695438 0.1167710 0.1037971 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= 10440 NPrTT= 55758 LenC2= 8571 LenP2D= 28293. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.88D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 221 221 221 221 221 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1062.94788249650 -1063.01582240608 -0.067939909588 -1063.20429473148 -0.188472325395 -1061.98974012686 1.214554604622 -1063.27023985859 -1.280499731732 -1063.35709278991 -0.086852931324 -1063.38334472119 -0.026251931273 -1063.38457482423 -0.001230103040 -1063.38465271823 -0.000077894003 -1063.38466272595 -0.000010007716 -1063.38470075623 -0.000038030286 -1063.38469981520 0.000000941029 -1063.38470100009 -0.000001184883 -1063.38470097312 0.000000026966 -1063.38470102017 -0.000000047049 -1063.38470102051 -0.000000000337 -1063.38470102062 -0.000000000111 -1063.38470102067 -0.000000000048 -1063.38470102 18 1.058637629123e+03 -5.569013465376e+03 1.903952182286e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603156. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.35D-14 1.15D-09 XBig12= 9.90D+02 2.27D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.35D-14 1.15D-09 XBig12= 3.03D+02 3.89D+00. 84 vectors produced by pass 2 Test12= 1.35D-14 1.15D-09 XBig12= 1.86D+00 1.23D-01. 84 vectors produced by pass 3 Test12= 1.35D-14 1.15D-09 XBig12= 2.41D-03 5.41D-03. 83 vectors produced by pass 4 Test12= 1.35D-14 1.15D-09 XBig12= 1.59D-06 1.21D-04. 24 vectors produced by pass 5 Test12= 1.35D-14 1.15D-09 XBig12= 9.64D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.15D-09 XBig12= 1.90D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 446 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.212 -0.002 202.444 -11.125 -0.002 84.399 642.657 -0.007 523.035 -44.164 -0.003 150.652 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2101.300S 2017-06-10T09:46:49.000+02:00 -18.84602 -18.84602 -18.81370 -18.81370 -18.81354 -18.81354 -10.07540 -10.07539 -10.07513 -10.07513 -9.99014 -9.99001 -9.98398 -9.98397 -9.98320 -9.98320 -9.97754 -9.97753 -9.97701 -9.97700 -9.97534 -9.97533 -1.05820 -1.05819 -1.01873 -1.01870 -0.97734 -0.97733 -0.86410 -0.84878 -0.79231 -0.75652 -0.75499 -0.74051 -0.66899 -0.65697 -0.64997 -0.62040 -0.60616 -0.58359 -0.57016 -0.55463 -0.52064 -0.49863 -0.49387 -0.47813 -0.47094 -0.46341 -0.46322 -0.45609 -0.44697 -0.43796 -0.43016 -0.41833 -0.41605 -0.40777 -0.39896 -0.39802 -0.39742 -0.39087 -0.37979 -0.37646 -0.36972 -0.36421 -0.36383 -0.31755 -0.30665 -0.30660 -0.29690 -0.29573 -0.28625 -0.28550 -0.27435 -0.26542 -0.26534 -0.16651 -0.15270 -0.13033 -0.11359 -0.07410 -0.03442 -0.03231 -0.02863 0.03211 0.03530 0.04751 0.05372 0.06244 0.06254 0.07769 0.08142 0.08948 0.09724 0.10446 0.11440 0.12573 0.13515 0.13914 0.14939 0.15726 0.16191 0.18288 0.18606 0.18852 0.20674 0.20728 0.21395 0.21721 0.22041 0.23462 0.23817 0.23847 0.24582 0.25616 0.25774 0.25805 0.26127 0.26837 0.28003 0.28349 0.29437 0.30158 0.30238 0.31278 0.31339 0.31809 0.33153 0.33766 0.34093 0.35279 0.35714 0.36387 0.37157 0.37590 0.38113 0.38232 0.38657 0.39163 0.39377 0.41135 0.42249 0.42252 0.43499 0.43906 0.44611 0.46175 0.47899 0.48371 0.49024 0.50420 0.50972 0.51741 0.54001 0.56309 0.57149 0.58243 0.58566 0.60482 0.61011 0.62817 0.64758 0.64840 0.66710 0.68916 0.69880 0.71743 0.71893 0.72486 0.75485 0.75712 0.76520 0.76618 0.77871 0.78582 0.78851 0.79034 0.79382 0.82959 0.84419 0.85889 0.87085 0.87892 0.88768 0.91043 0.92312 0.93255 0.94393 0.94749 0.95655 0.99596 0.99778 1.02721 1.03655 1.10536 1.10697 1.13186 1.13865 1.16050 1.16761 1.17976 1.28130 1.29972 1.38687 1.39366 1.58176 1.58914 1.67480 1.67593 1.68884 1.69684 22.17775 22.33682 22.42232 22.45012 22.45710 22.45838 22.49833 22.52822 22.52913 22.60666 22.61863 22.66134 22.66342 22.66465 22.73213 22.75252 41.45602 41.45817 41.49548 41.49586 41.50679 41.51079 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 28 O O O O O O C C C C C C C C C C C C C C C C H H H H H H -0.225216 -0.225214 -0.149582 -0.149577 -0.148299 -0.148305 0.380002 0.380014 0.147436 0.147444 -0.494006 -0.494011 0.148343 0.148338 -0.381101 -0.381102 -0.360424 -0.360430 0.124350 0.124344 0.135854 0.135857 0.286741 0.286738 0.257323 0.257325 0.278579 0.278580 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 19 20 21 22 O O O O O O C C C C C C C C C C C C C C C C -0.225216 -0.225214 -0.149582 -0.149577 -0.148299 -0.148305 0.380002 0.380014 0.147436 0.147444 -0.207265 -0.207273 0.148343 0.148338 -0.123777 -0.123778 -0.081846 -0.081850 0.124350 0.124344 0.135854 0.135857 0.00000 -1.40944503e-05 -2.41599250e+00 -9.76731190e-04 3.40212306e+02 -1.57368933e-03 2.02444340e+02 -1.11246617e+01 -1.67968835e-03 8.43985510e+01 -4.4445 -2.3254 -0.0009 -0.0007 -0.0005 0.6619 32.4276 37.7705 55.1662 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 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|A|A|A 32.4270 37.7633 55.1662 107.5759 132.6791 156.7465 159.7679 172.9716 173.9537 194.4069 220.1624 253.9185 318.6958 324.0915 364.5265 390.3235 416.8382 420.0787 480.7219 513.1863 528.1902 546.7115 547.3267 584.1776 595.1819 611.3464 643.8573 662.4125 671.8767 674.8999 693.7476 718.0532 724.3715 733.5575 760.6577 761.0039 775.1756 775.5539 822.8625 855.2981 872.1159 899.6400 926.8131 940.9729 987.3203 990.4343 1004.0671 1035.9952 1040.0279 1080.1262 1097.7728 1161.5783 1177.7491 1220.7161 1224.3105 1271.7574 1273.3330 1303.1099 1348.6771 1396.9775 1435.9698 1444.6208 1463.6223 1500.5236 1597.1686 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