Gaussian 09 GINC-KIMIK2200 CBGUSER 000011850 EM64L-G09RevD.01 17-Apr-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 168.06059999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-116929.inp" -scrdir="/scratch/" chk=000011850.chk nprocshared=24 mem=100GB #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 000011850 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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 13 10 14 11 15 12 16 17 18 19 20 1.4272 0.9725 1.4271 0.9726 1.4334 0.972 1.4333 0.9724 1.4253 0.9726 1.4257 0.9724 1.538 1.5419 1.0964 1.5421 1.0957 1.5272 1.0963 1.5278 1.096 1.0945 1.0937 1.095 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 25 26 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 107.6094 107.5913 107.6518 107.4691 107.412 107.4096 108.8269 109.6445 107.3519 113.6392 109.6902 107.5007 108.8361 109.6657 107.4711 113.6172 109.5028 107.5688 108.1401 107.0051 107.1301 114.2294 111.1 108.9182 108.1705 106.9718 108.3628 114.188 109.3418 109.6278 108.7323 107.3335 108.5203 111.913 111.2265 108.983 109.7001 108.6209 108.8728 111.5782 111.0861 106.8875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 4 8 8 8 16 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 10 19 20 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 64.2137 -60.6432 -177.1345 -64.138 60.7116 177.3612 75.4187 -161.091 -44.4088 -176.3203 60.2412 -57.8807 -58.3557 62.8866 -179.4726 59.1944 -178.6069 -62.5579 -179.2774 58.2268 -62.0619 -56.8007 -179.2965 60.4148 63.5495 -58.9462 -179.2349 62.7613 -56.2462 -179.9392 -59.2632 -178.2707 58.0363 179.1587 60.1512 -63.5418 -62.7116 56.2491 179.4741 59.3252 178.286 -58.4891 -179.2996 -60.3389 62.8861 58.9795 -59.4128 178.4208 178.6268 60.2345 -61.9319 -56.5144 -174.9067 62.9269 177.8378 57.4186 -61.7447 58.2005 -62.2187 178.618 -64.8695 174.7113 55.548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 5050 NPrTT= 25494 LenC2= 4710 LenP2D= 16136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.93D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00308 0.00396 0.00468 0.00598 0.00752 0.01143 0.01235 0.01304 0.01417 0.01620 0.04043 0.04219 0.04337 0.04500 0.04787 0.05035 0.05123 0.05359 0.05650 0.05712 0.05881 0.06095 0.07291 0.07497 0.07563 0.07781 0.11534 0.11649 0.13679 0.13867 0.15449 0.15839 0.15943 0.16053 0.16246 0.16483 0.16913 0.17379 0.17607 0.18749 0.19202 0.20032 0.20918 0.22089 0.22189 0.22947 0.28539 0.29545 0.29782 0.29941 0.33215 0.34106 0.34123 0.34191 0.34201 0.34306 0.34454 0.34542 0.34746 0.38937 0.40357 0.41371 0.41767 0.42335 0.43659 0.51521 0.52779 0.52869 0.52872 0.52909 0.53008 RFO step: Lambda=-1.38167978D-07. 1 2 3 0.00096536 0.00000144 0.00000000 0.00000126 0.00000018 0.00000018 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 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 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 2.78332 1.88629 2.77506 1.88345 2.83297 1.86875 2.80331 1.86699 2.76507 1.87788 2.77569 1.87321 2.93434 2.91376 2.08930 2.91127 2.08955 2.89962 2.08851 2.91502 2.09793 2.09746 2.08435 2.08214 2.10351 1.83443 1.84861 1.91076 1.93005 1.84913 1.90670 1.90142 1.91598 1.84616 1.95788 1.91431 1.92463 1.94417 1.91967 1.85603 1.93643 1.91154 1.89363 1.88099 1.83285 1.91490 1.97635 1.92170 1.93378 1.81295 1.93047 1.92963 1.96334 1.89542 1.92890 1.93396 1.94440 1.84914 1.91270 1.92104 1.90152 1.93821 1.83614 1.93843 1.92285 1.92359 1.90261 1.49357 -0.65664 -2.73292 -1.48366 0.67084 2.71790 1.61199 -2.55949 -0.48047 -3.13509 1.03763 -1.10476 -0.88183 1.25256 -2.96513 1.10592 -3.09727 -1.04125 -3.01606 1.12220 -0.96778 -0.89109 -3.03601 1.15718 1.25397 -0.89095 -2.98094 0.81338 -1.20600 2.90153 -1.30325 2.96056 0.78491 2.84071 0.82134 -1.35432 -0.79543 1.29281 -2.84962 1.36358 -2.83136 -0.69061 -2.81894 -0.73070 1.41005 0.97741 -1.17535 3.01694 3.02518 0.87242 -1.21847 -1.08892 3.04151 0.95062 -3.08884 1.16712 -0.93316 1.17577 -0.85146 -2.95173 -0.94603 -2.97325 1.20966 0.00005 -0.00003 -0.00007 -0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00004 0.00003 -0.00001 -0.00005 -0.00002 -0.00001 0.00006 0.00002 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00002 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00003 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00013 -0.00005 0.00029 -0.00002 -0.00014 -0.00002 0.00013 -0.00004 0.00005 -0.00010 0.00014 -0.00006 0.00001 -0.00017 -0.00003 0.00005 -0.00011 -0.00013 0.00000 -0.00009 -0.00002 -0.00001 -0.00006 -0.00003 -0.00012 0.00013 -0.00012 0.00007 0.00010 0.00018 0.00006 -0.00042 0.00011 -0.00009 0.00007 0.00033 -0.00001 0.00037 0.00002 -0.00010 -0.00002 -0.00031 0.00003 -0.00009 0.00013 -0.00008 0.00023 -0.00004 -0.00016 0.00022 0.00012 -0.00009 -0.00001 -0.00002 -0.00021 -0.00013 0.00000 -0.00008 -0.00001 0.00024 -0.00001 -0.00019 0.00004 0.00001 0.00005 0.00016 -0.00008 -0.00121 -0.00110 -0.00108 -0.00037 -0.00013 -0.00014 -0.00049 -0.00019 -0.00034 0.00125 0.00106 0.00131 -0.00166 -0.00177 -0.00183 0.00076 0.00075 0.00069 0.00133 0.00106 0.00124 0.00123 0.00096 0.00113 0.00150 0.00123 0.00140 0.00075 0.00051 0.00057 0.00116 0.00092 0.00098 0.00069 0.00045 0.00051 -0.00009 0.00019 -0.00009 0.00038 0.00066 0.00038 0.00000 0.00029 0.00000 0.00107 0.00117 0.00104 0.00116 0.00126 0.00113 0.00117 0.00127 0.00114 0.00004 0.00007 0.00003 -0.00031 -0.00028 -0.00032 -0.00013 -0.00010 -0.00014 0.00008 0.00000 -0.00008 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00004 0.00008 0.00002 -0.00013 0.00007 0.00000 -0.00003 0.00006 -0.00021 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00028 -0.00005 -0.00011 -0.00004 0.00026 -0.00010 0.00014 -0.00025 0.00007 -0.00011 -0.00001 0.00018 -0.00030 0.00001 -0.00001 0.00017 0.00016 -0.00002 0.00003 -0.00010 0.00013 0.00005 0.00003 -0.00012 -0.00007 -0.00017 0.00000 0.00009 0.00010 0.00005 0.00010 0.00001 0.00004 -0.00013 -0.00004 0.00002 0.00005 -0.00005 -0.00010 0.00012 -0.00001 -0.00001 0.00041 0.00062 0.00050 -0.00043 -0.00043 -0.00045 0.00162 0.00163 0.00150 0.00185 0.00186 0.00192 -0.00232 -0.00241 -0.00235 0.00047 0.00060 0.00051 -0.00009 0.00000 -0.00019 -0.00039 -0.00030 -0.00049 -0.00025 -0.00016 -0.00034 -0.00087 -0.00079 -0.00069 -0.00079 -0.00071 -0.00061 -0.00084 -0.00075 -0.00065 -0.00020 -0.00039 -0.00020 -0.00046 -0.00066 -0.00047 -0.00018 -0.00038 -0.00018 0.00012 0.00013 0.00021 0.00012 0.00012 0.00020 0.00009 0.00010 0.00018 -0.00014 -0.00018 -0.00024 -0.00001 -0.00004 -0.00010 -0.00023 -0.00027 -0.00032 0.00021 -0.00005 0.00021 -0.00001 -0.00012 -0.00005 0.00014 -0.00004 0.00012 -0.00014 0.00022 -0.00004 -0.00013 -0.00010 -0.00003 0.00003 -0.00005 -0.00034 0.00002 -0.00007 -0.00002 -0.00001 -0.00006 -0.00002 -0.00008 -0.00015 -0.00016 -0.00003 0.00006 0.00044 -0.00004 -0.00028 -0.00014 -0.00003 -0.00004 0.00033 0.00016 0.00006 0.00003 -0.00011 0.00015 -0.00015 0.00001 -0.00007 0.00003 0.00004 0.00028 -0.00001 -0.00027 0.00015 -0.00004 -0.00009 0.00009 0.00008 -0.00016 -0.00003 0.00001 -0.00004 -0.00014 0.00020 0.00001 -0.00014 -0.00001 -0.00009 0.00017 0.00015 -0.00009 -0.00081 -0.00048 -0.00058 -0.00080 -0.00056 -0.00059 0.00114 0.00144 0.00116 0.00310 0.00293 0.00323 -0.00398 -0.00418 -0.00418 0.00123 0.00135 0.00119 0.00124 0.00106 0.00105 0.00084 0.00066 0.00065 0.00125 0.00107 0.00106 -0.00012 -0.00027 -0.00011 0.00036 0.00021 0.00037 -0.00015 -0.00030 -0.00014 -0.00029 -0.00020 -0.00029 -0.00009 0.00000 -0.00009 -0.00017 -0.00009 -0.00018 0.00120 0.00130 0.00125 0.00128 0.00138 0.00134 0.00126 0.00137 0.00132 -0.00010 -0.00011 -0.00020 -0.00031 -0.00032 -0.00042 -0.00036 -0.00037 -0.00046 2.78353 1.88625 2.77527 1.88344 2.83285 1.86870 2.80346 1.86695 2.76519 1.87774 2.77591 1.87316 2.93421 2.91366 2.08927 2.91129 2.08950 2.89928 2.08853 2.91495 2.09792 2.09745 2.08429 2.08213 2.10343 1.83428 1.84845 1.91073 1.93011 1.84957 1.90666 1.90114 1.91583 1.84614 1.95783 1.91464 1.92479 1.94423 1.91969 1.85591 1.93658 1.91140 1.89364 1.88092 1.83288 1.91495 1.97662 1.92169 1.93350 1.81310 1.93043 1.92954 1.96343 1.89550 1.92874 1.93393 1.94441 1.84911 1.91256 1.92124 1.90153 1.93807 1.83613 1.93835 1.92302 1.92374 1.90253 1.49276 -0.65712 -2.73350 -1.48446 0.67028 2.71731 1.61313 -2.55805 -0.47931 -3.13199 1.04056 -1.10153 -0.88581 1.24838 -2.96931 1.10714 -3.09592 -1.04005 -3.01482 1.12327 -0.96673 -0.89025 -3.03535 1.15783 1.25522 -0.88988 -2.97989 0.81325 -1.20627 2.90142 -1.30289 2.96077 0.78528 2.84057 0.82104 -1.35445 -0.79571 1.29261 -2.84991 1.36350 -2.83136 -0.69070 -2.81912 -0.73079 1.40987 0.97860 -1.17405 3.01820 3.02646 0.87380 -1.21714 -1.08765 3.04288 0.95194 -3.08894 1.16701 -0.93336 1.17546 -0.85177 -2.95215 -0.94639 -2.97362 1.20919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000020 0.004231 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.164457e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 7 21 8 22 9 23 10 24 11 25 12 26 8 9 13 10 14 11 15 12 16 17 18 19 20 1.4729 0.9982 1.4685 0.9967 1.4991 0.9889 1.4834 0.988 1.4632 0.9937 1.4688 0.9913 1.5528 1.5419 1.1056 1.5406 1.1057 1.5344 1.1052 1.5426 1.1102 1.1099 1.103 1.1018 1.1131 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 7 8 9 10 11 12 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 6 10 10 19 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 25 26 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 105.1051 105.9175 109.4785 110.5836 105.9473 109.2459 108.9436 109.7774 105.7773 112.1781 109.682 110.2734 111.3928 109.989 106.3425 110.9492 109.5235 108.4968 107.7728 105.0145 109.7159 113.2364 110.1052 110.7972 103.8741 110.608 110.5596 112.4912 108.5994 110.518 110.8076 111.4059 105.9482 109.5897 110.0676 108.949 111.0511 105.203 111.064 110.1712 110.2138 109.0117 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 4 8 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 10 19 20 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 85.5752 -37.6228 -156.5849 -85.0072 38.4361 155.7241 92.3602 -146.6479 -27.529 -179.6272 59.4519 -63.2982 -50.5249 71.7663 -169.8892 63.3644 -177.4606 -59.659 -172.8074 64.2976 -55.45 -51.0558 -173.9507 66.3017 71.847 -51.048 -170.7955 46.6031 -69.0987 166.2456 -74.6707 169.6275 44.9718 162.7609 47.0591 -77.5966 -45.5746 74.0728 -163.2712 78.1276 -162.225 -39.569 -161.5135 -41.8661 80.79 56.0013 -67.3428 172.858 173.3299 49.9857 -69.8134 -62.3904 174.2655 54.4663 -176.9776 66.871 -53.4661 67.3666 -48.7848 -169.1219 -54.2033 -170.3547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.06059999999997 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653273 0.000000 2.842043 3.435835 0.000000 3.460096 2.842515 5.156226 0.000000 4.239902 5.162675 2.752067 6.609502 0.000000 4.662731 3.439636 5.197667 3.639821 7.707189 0.000000 1.427191 2.412370 2.410082 2.944376 3.800854 4.395513 0.000000 2.412286 1.427123 2.943543 2.410557 4.977163 2.960015 1.538024 0.000000 2.427759 2.929040 1.433425 4.363557 2.400418 5.379879 1.541920 2.577764 0.000000 2.942190 2.428131 4.372131 1.433303 6.333540 2.415718 2.577552 1.542052 3.959579 0.000000 2.946247 4.360980 2.380645 5.353324 1.425331 6.780074 2.577327 3.950399 1.527193 5.154785 0.000000 4.370323 2.946341 5.359678 2.380572 7.554451 1.425747 3.950508 2.577386 5.154776 1.527848 6.490908 0.000000 2.042594 2.693727 3.342125 2.610994 4.094492 4.977209 1.096357 2.168827 2.143884 2.816703 2.797335 4.234932 0.000000 2.678546 2.043594 2.619426 3.342478 5.101651 2.614366 2.165970 1.095739 2.825330 2.144443 4.238906 2.799422 3.071182 0.000000 3.382462 2.613549 2.045049 4.544157 2.613459 5.587195 2.190064 2.832804 1.096273 4.271504 2.149362 5.296432 2.514435 3.175514 0.000000 2.602460 3.368214 4.533483 2.060451 6.522397 2.709041 2.808660 2.167667 4.251159 1.096036 5.276574 2.158848 3.145583 2.484930 4.800249 0.000000 2.666349 4.987285 2.653124 5.624480 2.039414 6.939345 2.861394 4.283378 2.185868 5.333225 1.094548 6.726982 3.189553 4.458618 3.074688 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4.154633 3.206213 4.903798 3.638479 2.178804 2.185387 4.461906 3.592312 4.071700 5.086219 5.936221 2.914926 3.737544 0.000000 4.093023 3.734176 6.023910 0.972448 7.508362 3.846465 3.809612 3.253701 5.280020 1.958784 6.211496 2.522771 3.467289 4.070364 5.509423 2.281112 6.394479 6.075163 2.875722 2.375212 4.703228 3.363788 5.925315 0.000000 4.302020 5.251847 2.334933 6.879092 0.972570 7.508144 3.974308 4.990948 2.532724 6.401164 1.951179 7.537004 4.498770 4.903033 2.844967 6.540218 2.289266 2.849684 7.733546 8.485171 4.134223 5.623226 3.078461 7.775172 0.000000 4.413340 4.016031 5.236355 3.864677 7.781849 0.972425 4.452869 3.207837 5.504397 2.558044 6.801357 1.951412 5.098264 2.761642 5.890402 2.432946 6.805524 7.298230 2.851772 2.310445 4.149688 4.596361 4.781006 3.982247 7.543909 0.000000 1.8243417 0.4361487 0.4154541 -18.74275 -9.96435 -9.96427 -9.95509 -9.95222 -9.95071 -9.93445 -0.98236 -0.97310 -0.95821 -0.95307 -0.94764 -0.92752 -0.71682 -0.69548 -0.65382 -0.60254 -0.56744 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-0.15525 0.08201 0.06043 0.31325 0.48531 0.12930 -0.25891 0.14129 -0.22193 -0.12208 0.02435 -0.31365 0.26686 -0.61567 -0.56699 -0.22537 -0.26729 -0.06983 0.13711 -0.00474 -0.30208 -0.01106 -0.18266 0.03668 -0.03180 -0.31415 -0.15127 0.06752 -0.45220 -0.32335 -0.03843 0.12601 -0.01998 -0.02540 0.00304 -0.00081 -0.00124 0.00431 0.00791 0.00945 -0.01738 -0.01049 0.00613 -0.00019 0.00098 0.00087 0.00039 -0.00001 0.00079 0.00013 -0.00004 0.00002 -0.00028 -0.00001 0.00013 0.00094 0.00022 0.00012 -0.00111 -0.00038 0.00928 0.00253 0.00043 -0.00012 -0.01328 0.01481 -0.03077 0.03656 -0.03385 0.00997 0.06563 -0.01167 0.07844 0.05286 -0.03938 -0.07247 -0.04347 0.00574 -0.00200 -0.03350 0.02345 -0.01444 -0.00740 0.07704 0.02994 -0.00152 0.07843 0.02313 -0.00433 0.00226 -0.05736 0.00910 0.04454 0.01002 -0.00211 0.24726 0.84184 0.01657 -0.63457 0.03532 -0.10835 0.33471 0.61762 0.01884 -0.41495 0.14460 -0.13066 -0.41383 0.74412 -0.42828 -0.00638 0.36231 0.14458 -0.26713 0.09916 -0.25270 0.08650 -0.32207 0.15719 -0.12872 -0.36714 -0.19374 0.15238 0.16906 0.23429 0.27846 -0.07526 0.05104 -0.26493 -0.06380 -0.09052 0.08771 -0.07085 -0.04814 0.08689 0.12443 -0.09535 0.08935 0.00877 0.01201 -0.03437 -0.01946 -0.04746 0.02029 -0.04974 0.21653 0.08508 0.13471 -0.24358 -0.45390 0.77194 -1.45042 -0.66166 -0.38070 0.53486 -0.14869 0.17896 -0.18400 0.09327 0.20427 -0.28751 0.26486 0.63989 -0.04090 -0.03335 0.04264 0.03893 -0.32861 0.55038 0.10826 0.04873 -0.08057 -0.06706 -0.29002 -0.01364 -0.02353 0.19421 0.16715 0.04122 -0.33240 -0.13240 0.06204 -0.01327 -0.00388 -0.03038 0.02111 0.00802 -0.00152 -0.04000 0.00295 -0.02223 0.00171 -0.00648 0.00973 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13227 0.85953 0.94082 0.90831 1.35246 1.13595 0.98186 0.53584 0.35189 0.22758 1.13226 0.85954 0.94077 0.90545 1.35119 1.13991 0.98057 0.53301 0.36049 0.22398 1.13226 0.85957 0.93706 0.90961 1.22060 1.03531 1.21595 0.45843 0.26310 0.45027 1.13226 0.85956 0.93828 0.90803 1.16962 1.07290 1.22702 0.38977 0.30396 0.45394 1.13227 0.85957 0.94232 0.88987 1.15804 1.05678 1.25551 0.41604 0.25833 0.46299 1.13230 0.85953 0.94626 0.89527 1.35624 1.10222 1.00278 0.54171 0.37373 0.20230 1.17438 0.81399 0.74011 0.55809 0.89278 0.93537 0.74757 0.01691 0.19652 0.08711 1.17439 0.81396 0.74153 0.55120 0.89485 0.93078 0.74881 0.04158 0.19150 0.06845 1.17439 0.81402 0.74517 0.54523 0.91046 0.77143 0.89241 0.05720 0.06161 0.14629 1.17440 0.81400 0.74514 0.56191 0.90531 0.77767 0.88837 0.05392 0.06099 0.18988 1.17432 0.81418 0.74486 0.59027 0.77919 0.87719 0.96573 0.06547 0.11273 0.22718 1.17435 0.81414 0.74468 0.60878 0.91364 0.77496 0.92772 0.12050 0.08989 0.19792 0.51870 0.21230 0.52041 0.23691 0.51810 0.23606 0.52078 0.25607 0.51803 0.26469 0.51907 0.26449 0.51416 0.23383 0.52297 0.28896 0.49293 0.16853 0.49041 0.15689 0.49260 0.13509 0.49527 0.14889 0.49119 0.15275 0.50053 0.16682 -3.9363 1.1487 1.7762 4.4686 -81.1757 -74.7729 -68.9778 -11.3415 -1.9424 -5.2867 -6.2002 0.2026 5.9977 -11.3415 -1.9424 -5.2867 -94.9189 1.8054 4.4886 13.8603 35.1560 31.6355 -13.4248 -3.9286 -3.1112 -1.4540 -2917.3183 -422.4387 -271.1810 -182.2329 92.3945 -65.7597 -3.5764 -10.7047 -20.6476 -482.1597 -458.7785 -140.8463 -7.7742 -13.6905 17.0849 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 0 168.06059999999997 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765271 0.000000 2.734867 3.668896 0.000000 3.825665 2.635894 5.310590 0.000000 4.339000 5.190643 2.778248 6.617176 0.000000 4.286013 3.904073 5.318415 3.785316 7.798103 0.000000 1.472869 2.496222 2.456831 3.054080 3.849249 4.319248 0.000000 2.462805 1.468498 3.115420 2.381178 5.035336 3.078366 1.552785 0.000000 2.466504 2.930087 1.499143 4.345718 2.467899 5.401462 1.541893 2.568298 0.000000 2.989583 2.465069 4.512166 1.483449 6.353646 2.482880 2.548552 1.540575 3.925171 0.000000 3.084467 4.303707 2.407012 5.322979 1.463211 6.757298 2.568790 3.938979 1.534414 5.101171 0.000000 4.238955 3.128450 5.442323 2.488166 7.589341 1.468832 3.909510 2.563405 5.122018 1.542563 6.445754 0.000000 2.068149 2.849893 3.408594 2.695634 4.138746 4.915274 1.105608 2.188591 2.186591 2.720467 2.733845 4.231958 0.000000 2.672509 2.071940 2.842085 3.329808 5.240354 2.630606 2.186642 1.105740 2.863643 2.162612 4.323354 2.657556 3.094717 0.000000 3.413165 2.469073 2.141675 4.358476 2.759402 5.635602 2.184132 2.706108 1.105193 4.137646 2.186348 5.208303 2.646292 3.066571 0.000000 2.503172 3.396585 4.615250 2.142390 6.435659 2.709417 2.619044 2.167228 4.123242 1.110179 5.105238 2.193737 2.751035 2.625954 4.597643 0.000000 2.700296 4.923673 2.700039 5.563646 2.135040 6.792833 2.742300 4.244679 2.174488 5.219294 1.109928 6.598053 2.897003 4.568826 3.097757 4.983952 0.000000 3.632551 4.416952 3.382703 5.166630 2.060210 7.206889 2.902433 4.243843 2.175422 5.256631 1.102988 6.679959 2.644769 4.855358 2.492185 5.316996 1.801001 0.000000 4.854075 2.768900 5.562882 2.801019 7.670686 2.054336 4.244867 2.732230 5.232204 2.183042 6.647009 1.101823 4.600438 2.783958 5.092377 3.100749 6.968413 6.853851 0.000000 4.972659 4.023745 6.466654 2.700256 8.507207 2.138176 4.729845 3.517137 6.051739 2.192062 7.287620 1.113128 4.863792 3.736815 6.153406 2.601906 7.383633 7.427668 1.803370 0.000000 0.998184 4.050045 2.124718 4.596116 4.103094 4.416295 1.982915 2.805685 2.429543 3.593560 3.100582 4.637960 2.842187 2.643932 3.422535 3.204445 2.710266 3.899348 5.170708 5.482824 0.000000 4.145319 0.996676 4.455725 2.040028 5.653286 4.274288 2.845299 1.988128 3.476331 2.446787 4.659673 3.194760 2.815857 2.848389 3.012549 3.418701 5.269128 4.547067 2.860901 3.870177 4.623751 0.000000 3.362516 3.395020 0.988901 5.394841 3.432990 5.046217 2.902719 3.072961 2.052814 4.537620 3.214151 5.234084 3.909588 2.584806 2.253660 4.820474 3.653199 4.089222 5.192197 6.316118 2.762072 4.302910 0.000000 4.487589 3.570945 6.221059 0.987967 7.523984 4.030828 3.919273 3.271053 5.281410 2.051154 6.187183 2.686498 3.485145 4.127880 5.338166 2.450160 6.341154 5.986003 3.122040 2.475093 5.307676 2.929580 6.322484 0.000000 4.287388 5.264082 2.271800 6.871566 0.993732 7.547019 3.958327 5.015715 2.536161 6.400880 1.981790 7.518211 4.486355 5.007103 2.913039 6.467157 2.438899 2.862105 7.595371 8.495776 3.831372 5.874897 2.873552 7.795275 0.000000 4.084746 4.527439 5.513257 4.034838 7.963018 0.991260 4.431292 3.456672 5.625432 2.694668 6.854037 2.024827 4.982254 3.068969 6.030098 2.501780 6.729206 7.325500 2.887862 2.406982 4.249364 4.851680 5.391041 4.172195 7.712209 0.000000 1.6792206 0.4317919 0.4099084 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= 145 145 145 145 145 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 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= 5050 NPrTT= 25494 LenC2= 4698 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.07D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.229493829972 -687.260215299845 -0.030721469873 -687.495985636409 -0.235770336564 -687.503091841951 -0.007106205542 -687.505487566345 -0.002395724394 -687.505513749652 -0.000026183307 -687.505523386852 -0.000009637200 -687.505571675828 -0.000048288977 -687.505571812425 -0.000000136597 -687.505571874107 -0.000000061682 -687.505571901637 -0.000000027530 -687.505571903538 -0.000000001901 -687.505571903569 -0.000000000030 -687.505571903581 -0.000000000012 -687.505571904 14 6.853665156020e+02 -3.247318923603e+03 1.058730349455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62534505. IVT= 88754 IEndB= 88754 NGot= 13421772800 MDV= 13360892196 LenX= 13360892196 LenY= 13360869851 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54866135e+00 4.51917822e-01 6.98811429e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003228049 0.025540418 0.016044419 0.001227985 -0.025222440 -0.015306753 0.011477931 -0.015686687 0.026147067 0.016488751 0.014720060 -0.019881168 0.024687331 0.001432298 -0.020706813 -0.003184213 -0.028761183 -0.002407306 0.004077452 0.002585447 -0.012244657 -0.005417177 0.009978603 0.004440697 -0.010688709 0.014801457 -0.011500194 0.000129264 -0.003239757 0.005334710 -0.009209772 0.001192161 0.007814620 0.003239848 0.000906868 -0.004933363 -0.003334513 0.007719357 0.000617302 -0.002210623 -0.007191136 0.001499295 -0.000609756 0.004984591 -0.010151660 0.003024103 -0.002335747 0.012813790 -0.008855136 0.007163735 0.009207965 0.000559187 0.003072121 -0.004420690 0.004274711 -0.004531574 -0.003284727 -0.007359767 0.012689643 0.001806444 0.005945604 -0.014724050 0.010676983 -0.003249716 0.013327058 -0.011330734 -0.006658621 -0.015113963 -0.004360310 -0.009943116 0.012517487 -0.000638153 -0.000969020 -0.014954888 0.007259103 -0.000213979 -0.000869882 0.017504133 0.028761183 0.010974366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.529853114263 -687.529899646770 -0.000046532508 -687.529898476861 0.000001169909 -687.529900490627 -0.000002013766 -687.529900515535 -0.000000024908 -687.529900522628 -0.000000007093 -687.529900522776 -0.000000000148 -687.529900522796 -0.000000000020 -687.529900522797 -0.000000000001 -687.529900523 9 6.844809752511e+02 -3.222043507627e+03 1.046815146669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62534505. IVT= 88754 IEndB= 88754 NGot= 13421772800 MDV= 13360892196 LenX= 13360892196 LenY= 13360869851 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.792127 -18.788442 -18.777148 -18.763303 -18.761532 -18.747488 -9.969792 -9.959491 -9.959216 -9.958476 -9.955574 -9.939394 -0.965541 -0.957310 -0.941680 -0.929189 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1.147254 1.159965 1.195685 1.206319 1.238114 1.288759 1.437025 1.585548 1.623804 1.645308 1.660519 1.718933 1.754519 22.403488 22.519322 22.567993 22.587958 22.621587 22.655020 41.444871 41.458911 41.471728 41.497599 41.516382 41.526539 29.118949 29.119372 29.119098 29.118338 29.118481 29.118929 15.958758 15.958594 15.958750 15.957985 15.958119 15.958456 2.380691 2.431033 2.573504 2.597632 2.621237 2.627539 1.833449 1.718646 1.673910 1.669644 1.663387 1.599708 1.484778 1.494061 1.506466 1.517357 1.545196 1.563383 1.692532 1.581789 1.488052 1.457433 1.641385 1.566180 1.613959 2.060952 1.989998 2.136907 2.220996 2.151828 2.207550 2.194094 2.152899 2.282163 2.284960 2.253044 2.298318 1.740228 1.741888 1.413807 1.814041 1.783577 1.868774 1.827224 1.709933 1.445355 1.805794 1.682510 1.698042 1.483899 1.659023 1.870185 1.433264 1.659052 1.756377 1.645642 1.641247 1.561307 1.709905 1.863713 1.935154 2.498128 1.596224 1.762850 1.487455 1.977494 2.021661 1.990355 1.869482 2.218316 1.950670 2.123197 2.174170 2.047155 2.034827 2.138044 1.904475 1.766829 1.951985 2.423756 2.539958 2.460438 2.427999 2.367862 2.473910 2.405278 2.545781 2.846362 2.643233 2.684068 2.977864 2.902631 2.796420 3.044661 3.104329 3.114002 2.849764 2.940491 2.926047 2.763173 2.986709 2.997091 2.897735 2.735668 2.805164 2.745420 2.651450 2.701634 2.795823 2.836153 2.721401 2.658288 3.010382 2.935446 2.767074 2.899203 3.006494 3.197793 4.757951 4.865068 4.859819 4.724068 4.890506 4.807872 57.416853 57.415590 57.404235 57.391476 57.381400 57.375366 105.853501 105.850726 105.850018 105.851462 105.848202 105.847710 6.844809752511D+02 PT1456.100S 2017-04-17T02:21:32.000+02:00 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 O O O C C C C C C H H H H H H H H H H H H H H -0.426509 -0.427153 -0.482165 -0.455344 -0.431708 -0.412340 -0.162837 -0.157049 -0.118214 -0.171578 -0.351121 -0.366560 0.268996 0.242682 0.245842 0.223155 0.217278 0.216439 0.252010 0.188072 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1.00528 1.05687 1.06042 1.08853 1.09533 1.09983 1.11320 1.14725 1.15996 1.19569 1.20632 1.23811 1.28876 1.43703 1.58555 1.62380 1.64531 1.66052 1.71893 1.75452 22.40349 22.51932 22.56799 22.58796 22.62159 22.65502 41.44487 41.45891 41.47173 41.49760 41.51638 41.52654 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79213 -18.78844 -18.77715 -18.76330 -18.76153 -18.74749 -9.96979 -9.95949 -9.95922 -9.95848 -9.95557 -9.93939 -0.96554 -0.95731 -0.94168 -0.92919 -0.92329 -0.91243 -0.71889 -0.69775 -0.64734 -0.59377 -0.55599 -0.54664 -0.49379 -0.48556 -0.46864 -0.45009 -0.44410 -0.43597 -0.42673 -0.40868 -0.37854 -0.37407 -0.36386 -0.36092 -0.34702 -0.32795 -0.30518 -0.30114 -0.29179 -0.28029 -0.27052 -0.25980 -0.25686 -0.24746 -0.23251 -0.21779 -0.20389 -0.00468 0.00970 0.02363 0.05235 0.07072 0.09263 0.09499 0.10575 0.11092 0.11455 0.12162 0.13123 0.13232 0.14087 0.14687 0.15756 0.16311 0.17584 0.19118 0.19816 0.21010 0.21841 0.23006 0.24474 0.26391 0.28380 0.29393 0.31745 0.33046 0.34712 0.35074 0.37273 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0.94274 0.92192 1.31374 1.15239 0.97412 0.52359 0.37580 0.26438 1.13235 0.85954 0.93914 0.92624 1.27563 0.98290 1.17623 0.52460 0.24914 0.44529 1.13232 0.85956 0.93777 0.91950 1.16952 1.09308 1.18171 0.40416 0.34551 0.44805 1.13236 0.85948 0.94799 0.90416 1.12010 1.04178 1.27334 0.41210 0.26644 0.48131 1.13238 0.85948 0.94935 0.90694 1.35364 1.10923 0.96735 0.54422 0.40390 0.19777 1.17445 0.81399 0.74028 0.57276 0.89079 0.95069 0.70690 0.02257 0.21883 0.03661 1.17445 0.81395 0.74257 0.55681 0.88831 0.94225 0.71835 0.03196 0.20497 0.03194 1.17447 0.81401 0.74381 0.57221 0.90685 0.73692 0.89643 0.06177 0.06207 0.18370 1.17448 0.81401 0.74533 0.57266 0.90593 0.78041 0.85251 0.05385 0.07491 0.17574 1.17438 0.81418 0.74150 0.60995 0.75966 0.87337 0.96140 0.06176 0.11504 0.21411 1.17442 0.81416 0.74252 0.62938 0.90765 0.83272 0.84322 0.14234 0.13046 0.15347 0.51406 0.23988 0.51326 0.24335 0.51042 0.22026 0.51089 0.24370 0.51143 0.27786 0.51468 0.27322 0.51194 0.24063 0.51433 0.30004 0.47423 0.16780 0.47235 0.15993 0.48288 0.14406 0.48434 0.15674 0.48113 0.16953 0.48894 0.17194 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 O O O C C C C C C H H H H H H H H H H H H H H -0.448916 -0.460503 -0.511063 -0.491173 -0.439075 -0.424256 -0.127863 -0.105570 -0.152238 -0.149832 -0.325346 -0.370334 0.246054 0.243388 0.269315 0.245409 0.210703 0.212104 0.247435 0.185628 0.357975 0.367726 0.373067 0.358917 0.349335 0.339111 0.00000 -1.61069818e+00 4.97132520e-01 3.18780438e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0940 1.2636 0.8103 4.3605 -80.0765 -69.2030 -73.5727 -14.0477 0.0334 -3.4834 -5.7924 5.0811 0.7114 -14.0477 0.0334 -3.4834 -109.4234 2.0354 3.0392 14.3175 30.5759 19.2461 -13.8084 -1.8705 -8.9643 -2.0887 -2963.1875 -361.0429 -374.0198 -195.2383 90.0706 -64.8709 32.9946 -23.3338 -2.9697 -459.7231 -465.4168 -147.6221 15.1283 7.6632 8.7514 0 -687.5299005 2.724E-9 3.243E-5 -4.3065293,3.7776533,0.5288761,-10.4441368,0.0248117,-2.5897954 C01 [X(C6H14O6)] -1.6106982 0.4971325 0.3187804 @ 0.000049127 -0.000042779 0.000062966 0.000069936 0.000007427 0.000045571 -0.000026048 -0.000021211 -0.000004368 -0.000077901 0.000024760 -0.000015214 -0.000046784 -0.000082777 0.000004143 0.000003125 -0.000004202 0.000037913 -0.000040767 -0.000004701 -0.000115045 0.000040144 0.000008805 -0.000042945 0.000028736 0.000047432 0.000049142 0.000034763 -0.000031099 0.000015310 -0.000038921 -0.000001639 -0.000049364 0.000038450 0.000035167 -0.000037836 0.000001133 -0.000006539 0.000010826 -0.000006761 -0.000013409 0.000017241 0.000001491 0.000007433 -0.000012338 -0.000037182 0.000009273 -0.000008072 -0.000009052 -0.000024640 0.000002812 0.000001098 0.000005222 0.000018156 -0.000027915 0.000013458 -0.000010243 -0.000002117 -0.000005637 0.000004503 -0.000026545 0.000012841 -0.000011042 -0.000019963 -0.000002066 0.000022277 0.000021588 0.000014515 0.000006891 0.000034674 0.000024152 0.000019006 0.000048886 0.000038720 0.000005366 -0.000013197 -0.000008507 -0.000015657 168.06059999999997 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000011850 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-905.inp" -scrdir="/scratch/" chk=000011850-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011850 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 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000050 0.028340 0.007506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.893468e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 803.2174913697 148 344 148 49 49 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 0 168.06059999999997 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.765271 0.000000 2.734868 3.668895 0.000000 3.825665 2.635895 5.310590 0.000000 4.339001 5.190643 2.778248 6.617177 0.000000 4.286014 3.904073 5.318415 3.785316 7.798104 0.000000 1.472869 2.496221 2.456831 3.054080 3.849250 4.319248 0.000000 2.462804 1.468498 3.115419 2.381178 5.035336 3.078367 1.552785 0.000000 2.466504 2.930086 1.499143 4.345718 2.467899 5.401462 1.541893 2.568297 0.000000 2.989583 2.465069 4.512165 1.483450 6.353646 2.482881 2.548552 1.540575 3.925170 0.000000 3.084467 4.303707 2.407012 5.322980 1.463211 6.757298 2.568791 3.938979 1.534415 5.101172 0.000000 4.238955 3.128449 5.442322 2.488166 7.589341 1.468833 3.909510 2.563405 5.122018 1.542563 6.445754 0.000000 2.068148 2.849893 3.408594 2.695634 4.138746 4.915274 1.105608 2.188590 2.186591 2.720467 2.733846 4.231957 0.000000 2.672509 2.071939 2.842085 3.329808 5.240354 2.630607 2.186643 1.105740 2.863643 2.162612 4.323355 2.657556 3.094717 0.000000 3.413165 2.469073 2.141676 4.358477 2.759402 5.635602 2.184132 2.706108 1.105193 4.137646 2.186348 5.208303 2.646292 3.066571 0.000000 2.503172 3.396586 4.615250 2.142390 6.435659 2.709417 2.619044 2.167228 4.123242 1.110179 5.105238 2.193738 2.751035 2.625954 4.597643 0.000000 2.700296 4.923673 2.700040 5.563646 2.135041 6.792833 2.742300 4.244679 2.174488 5.219294 1.109928 6.598053 2.897004 4.568826 3.097757 4.983952 0.000000 3.632551 4.416952 3.382704 5.166631 2.060210 7.206890 2.902434 4.243843 2.175422 5.256631 1.102988 6.679960 2.644770 4.855359 2.492185 5.316997 1.801001 0.000000 4.854074 2.768900 5.562881 2.801019 7.670686 2.054336 4.244867 2.732230 5.232204 2.183041 6.647009 1.101823 4.600438 2.783957 5.092376 3.100750 6.968413 6.853852 0.000000 4.972659 4.023745 6.466654 2.700256 8.507207 2.138176 4.729844 3.517137 6.051738 2.192062 7.287620 1.113129 4.863792 3.736815 6.153407 2.601906 7.383633 7.427668 1.803370 0.000000 0.998184 4.050044 2.124718 4.596116 4.103094 4.416295 1.982914 2.805684 2.429542 3.593559 3.100582 4.637960 2.842186 2.643932 3.422535 3.204444 2.710265 3.899348 5.170707 5.482823 0.000000 4.145318 0.996676 4.455724 2.040029 5.653286 4.274289 2.845298 1.988128 3.476330 2.446787 4.659673 3.194760 2.815857 2.848388 3.012548 3.418701 5.269128 4.547067 2.860901 3.870177 4.623750 0.000000 3.362517 3.395020 0.988900 5.394842 3.432990 5.046218 2.902719 3.072962 2.052814 4.537620 3.214151 5.234084 3.909589 2.584807 2.253661 4.820475 3.653199 4.089222 5.192197 6.316118 2.762072 4.302910 0.000000 4.487589 3.570945 6.221059 0.987966 7.523984 4.030828 3.919273 3.271053 5.281410 2.051154 6.187183 2.686498 3.485144 4.127880 5.338166 2.450160 6.341154 5.986004 3.122039 2.475092 5.307675 2.929580 6.322484 0.000000 4.287388 5.264081 2.271800 6.871566 0.993731 7.547019 3.958327 5.015714 2.536161 6.400879 1.981789 7.518211 4.486355 5.007102 2.913038 6.467157 2.438899 2.862105 7.595370 8.495776 3.831372 5.874896 2.873552 7.795274 0.000000 4.084745 4.527439 5.513257 4.034837 7.963018 0.991260 4.431292 3.456672 5.625432 2.694668 6.854037 2.024828 4.982254 3.068969 6.030098 2.501780 6.729206 7.325500 2.887863 2.406983 4.249364 4.851679 5.391041 4.172195 7.712208 0.000000 C6H14O6 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 0 168.06059999999997 AuxInfo=1/0/N:11,12,9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:26OOOOOOCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s12;s12;s1;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6792207 0.4317919 0.4099084 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= 5050 NPrTT= 25494 LenC2= 4698 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.07D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.278057739858 -687.298337019501 -0.020279279643 -687.518094712773 -0.219757693272 -687.526970897182 -0.008876184409 -687.529752925180 -0.002782027997 -687.529812452842 -0.000059527662 -687.529822519262 -0.000010066420 -687.529913456937 -0.000090937674 -687.529913533224 -0.000000076288 -687.529913648609 -0.000000115384 -687.529913674138 -0.000000025530 -687.529913676799 -0.000000002661 -687.529913676822 -0.000000000023 -687.529913676845 -0.000000000022 -687.529913677 14 6.844809051779e+02 -3.222043434996e+03 1.046815124771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532385. IVT= 86634 IEndB= 86634 NGot= 2818572288 MDV= 2757693804 LenX= 2757693804 LenY= 2757671459 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= 11026 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= 2818571876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 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= 5.99D-15 1.23D-09 XBig12= 7.84D+01 1.38D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.99D-15 1.23D-09 XBig12= 9.58D+00 3.47D-01. 78 vectors produced by pass 2 Test12= 5.99D-15 1.23D-09 XBig12= 2.33D-02 2.89D-02. 78 vectors produced by pass 3 Test12= 5.99D-15 1.23D-09 XBig12= 1.22D-05 3.40D-04. 42 vectors produced by pass 4 Test12= 5.99D-15 1.23D-09 XBig12= 6.52D-10 3.74D-06. 3 vectors produced by pass 5 Test12= 5.99D-15 1.23D-09 XBig12= 5.55D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 357 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.531 -2.021 84.310 3.453 -0.993 76.275 124.858 -4.459 145.499 8.503 0.082 130.006 (Enter /mnt/data/applications/G09/g09/l716.exe) PT657.800S 2017-04-17T02:22:56.000+02:00 -18.79214 -18.78845 -18.77714 -18.76329 -18.76154 -18.74749 -9.96979 -9.95949 -9.95921 -9.95848 -9.95558 -9.93939 -0.96554 -0.95731 -0.94168 -0.92919 -0.92329 -0.91243 -0.71889 -0.69775 -0.64734 -0.59377 -0.55599 -0.54664 -0.49380 -0.48556 -0.46863 -0.45009 -0.44409 -0.43597 -0.42673 -0.40869 -0.37854 -0.37406 -0.36386 -0.36092 -0.34702 -0.32795 -0.30518 -0.30114 -0.29179 -0.28029 -0.27052 -0.25980 -0.25687 -0.24746 -0.23251 -0.21778 -0.20389 -0.00468 0.00969 0.02363 0.05234 0.07072 0.09263 0.09499 0.10576 0.11092 0.11455 0.12161 0.13123 0.13232 0.14087 0.14687 0.15756 0.16311 0.17583 0.19117 0.19815 0.21009 0.21840 0.23006 0.24474 0.26391 0.28379 0.29394 0.31745 0.33046 0.34711 0.35073 0.37273 0.38340 0.40103 0.40785 0.41582 0.43312 0.44256 0.45680 0.47564 0.48215 0.50906 0.60193 0.61839 0.62572 0.64024 0.64437 0.65785 0.69134 0.70711 0.73089 0.74239 0.77571 0.79237 0.81443 0.81860 0.84083 0.84943 0.85579 0.87669 0.88520 0.90756 0.92327 0.94374 0.96105 0.97020 0.98431 1.00528 1.05687 1.06042 1.08853 1.09532 1.09983 1.11321 1.14725 1.15994 1.19568 1.20632 1.23811 1.28875 1.43704 1.58554 1.62380 1.64530 1.66051 1.71894 1.75453 22.40349 22.51933 22.56799 22.58796 22.62159 22.65502 41.44488 41.45891 41.47173 41.49760 41.51638 41.52655 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 O O O C C C C C C H H H H H H H H H H H H H H -0.448927 -0.460510 -0.511048 -0.491166 -0.439062 -0.424249 -0.127650 -0.105760 -0.152397 -0.149898 -0.325346 -0.370281 0.246030 0.243440 0.269363 0.245451 0.210713 0.212107 0.247429 0.185608 0.357976 0.367730 0.373082 0.358931 0.349328 0.339104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.090951 -0.092780 -0.137966 -0.132234 -0.089733 -0.085146 0.118379 0.137680 0.116966 0.095554 0.097475 0.062757 0.00000 1.62247540e+00 -9.56031289e-02 5.49286870e-01 9.75312480e+01 -2.02120372e+00 8.43099363e+01 3.45309797e+00 -9.93293276e-01 7.62750732e+01 -5.4455 -0.0011 -0.0010 -0.0009 11.0616 18.4904 40.2667 48.4198 77.2928 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 39.9292 48.3212 77.2539 87.3627 121.9912 130.9294 189.6376 197.2216 211.7055 229.0804 258.0522 285.1246 299.4203 325.2481 345.1032 372.3516 421.8072 442.5588 487.2056 511.4176 523.0105 537.3636 586.1133 640.3074 709.6265 805.5075 836.5890 900.0481 949.6008 959.0107 967.8473 989.0615 1018.7642 1023.8141 1036.8387 1058.2442 1070.7105 1089.2013 1137.0751 1146.8259 1163.3702 1204.9514 1242.0855 1252.8420 1273.4506 1275.3043 1294.7645 1318.4195 1344.2914 1349.2637 1352.7164 1366.2092 1377.3039 1383.3688 1389.7052 1399.2525 1464.8967 1466.4896 2941.2324 2976.4068 2988.9695 3030.0397 3041.8103 3045.6253 3080.4477 3095.1855 3452.5232 3478.2461 3522.7710 3554.1361 3596.3235 3600.0102 4.3094 6.2270 5.3323 4.9995 3.5837 3.2360 4.9494 2.4314 1.7920 2.5887 5.4892 4.0621 2.9805 1.3729 1.2147 3.0191 4.3732 5.2018 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