Gaussian 09 GINC-KIMIK2034 CBGUSER 000125094 EM64L-G09RevD.01 30-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 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11394.inp" -scrdir="/scratch/" chk=000125094.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 5 18 6 19 7 20 9 21 6 7 8 9 10 11 12 13 14 15 16 17 1.4323 0.9717 1.4286 0.9719 1.4232 0.9725 1.4253 0.9725 1.5483 1.54 1.5334 1.5307 1.0963 1.0944 1.0957 1.0943 1.0971 1.0945 1.0934 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 11 5 5 5 13 13 14 4 4 4 6 6 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 20 21 6 7 8 7 8 8 5 9 10 9 10 10 5 11 12 11 12 12 13 14 15 14 15 15 6 16 17 16 17 17 108.6235 108.3123 107.3629 107.0304 108.589 107.7003 106.852 112.207 112.6295 108.6109 109.2921 108.5439 106.7587 113.9467 110.315 107.7206 110.4168 107.983 107.1866 111.6359 111.106 108.3487 112.2044 110.3214 112.0895 107.7638 108.7568 105.3921 108.6836 106.5188 108.338 111.8209 111.7237 109.5571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 5 5 5 10 10 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 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 6 7 8 5 9 10 5 11 12 6 16 17 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 4 16 17 4 16 17 4 16 17 70.7205 -167.55 -51.0178 73.3748 -51.4455 -167.3135 56.8476 179.1544 -64.305 -179.8531 59.5121 -58.2717 178.9605 -59.4287 61.8732 60.0285 -178.3607 -57.0588 -62.9032 58.7076 -179.9906 -64.3617 175.5028 54.4308 55.0916 -65.0439 173.8841 -179.7385 60.126 -60.946 -179.9063 -59.7364 57.3775 60.9413 -178.8888 -61.7749 -63.9801 56.1899 173.3037 -56.0355 61.2684 -175.5239 -178.0596 -60.7557 62.452 59.2083 176.5122 -60.2801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2996 LenP2D= 10851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.24D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00203 0.00277 0.00365 0.00444 0.00639 0.01090 0.01641 0.04134 0.04305 0.04854 0.05380 0.05649 0.05710 0.05915 0.05985 0.06247 0.06574 0.07260 0.07586 0.10821 0.11655 0.12968 0.13429 0.14945 0.15708 0.15929 0.16064 0.16285 0.16418 0.16845 0.17444 0.18169 0.19276 0.21147 0.23237 0.24185 0.28014 0.28610 0.29679 0.31470 0.33961 0.34067 0.34180 0.34241 0.34351 0.34363 0.34469 0.34729 0.39323 0.42108 0.45033 0.46489 0.50310 0.52594 0.53254 0.53999 RFO step: Lambda=-1.44973205D-07. 1 2 3 0.00173358 0.00000571 0.00000000 0.00000566 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.83601 1.87309 2.77788 1.87735 2.76206 1.88260 2.80028 1.86699 2.92267 2.93367 2.89923 2.89612 2.09783 2.08173 2.10444 2.08391 2.09296 2.08700 2.09572 2.08804 1.89052 1.84748 1.84685 1.92298 1.81929 1.86416 1.93698 1.91315 1.98025 1.94283 1.85453 1.91602 1.91464 2.00525 1.88467 1.88750 1.93442 1.85938 1.93531 1.92091 1.90355 1.90994 1.91317 1.93403 1.94498 1.89384 1.88554 1.89089 1.80752 1.92095 1.94894 1.93981 1.92156 1.92265 2.82073 -1.43779 0.68283 3.01561 0.83732 -1.23447 0.73486 2.82442 -1.38194 3.10742 1.03242 -1.10866 -3.05855 -0.93631 1.17152 1.23452 -2.92643 -0.81861 -0.94930 1.17293 -3.00243 -0.82545 -2.87777 1.30996 1.13558 -0.91674 -3.01220 -2.94236 1.28851 -0.80695 3.02731 -1.16609 0.94094 0.98576 3.07554 -1.10061 -1.18205 0.90774 3.01477 -0.97518 1.08677 -3.06115 -3.06363 -1.00168 1.13359 1.11327 -3.10796 -0.97269 -0.00009 -0.00003 0.00017 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00002 0.00003 0.00005 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00009 -0.00002 -0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00011 0.00009 0.00000 -0.00005 -0.00003 -0.00003 0.00011 -0.00008 0.00015 0.00013 -0.00004 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 -0.00010 0.00025 -0.00002 0.00017 -0.00044 0.00011 0.00011 0.00022 -0.00018 0.00016 0.00014 0.00017 -0.00011 -0.00029 0.00014 -0.00005 0.00003 0.00012 -0.00003 -0.00021 0.00017 -0.00009 -0.00010 0.00009 -0.00005 -0.00017 0.00013 0.00009 0.00032 -0.00012 0.00016 -0.00018 -0.00004 -0.00011 0.00132 0.00142 0.00174 -0.00202 -0.00186 -0.00184 -0.00110 -0.00127 -0.00132 0.00554 0.00564 0.00576 0.00097 0.00111 0.00096 0.00097 0.00111 0.00096 0.00072 0.00086 0.00071 0.00031 0.00027 0.00040 -0.00004 -0.00008 0.00005 0.00001 -0.00003 0.00010 0.00132 0.00111 0.00125 0.00192 0.00170 0.00185 0.00164 0.00142 0.00156 0.00199 0.00194 0.00165 0.00188 0.00183 0.00154 0.00193 0.00188 0.00159 -0.00008 0.00000 0.00027 -0.00003 -0.00001 0.00002 -0.00009 0.00003 0.00010 -0.00005 -0.00007 0.00007 0.00000 0.00004 -0.00002 -0.00001 0.00003 -0.00004 0.00001 -0.00002 0.00016 -0.00035 -0.00011 0.00003 0.00023 0.00000 0.00007 -0.00008 -0.00009 -0.00012 -0.00020 -0.00003 -0.00021 0.00014 -0.00005 0.00032 0.00010 -0.00001 -0.00004 -0.00004 0.00002 -0.00004 -0.00017 0.00003 0.00002 0.00016 -0.00008 0.00004 0.00007 0.00000 -0.00005 0.00012 0.00002 -0.00014 -0.00001 0.00002 -0.00008 0.00067 0.00064 0.00039 -0.00044 -0.00043 -0.00050 0.00175 0.00157 0.00179 0.00022 0.00013 0.00060 0.00013 0.00005 0.00051 0.00041 0.00033 0.00079 0.00035 0.00032 0.00038 0.00058 0.00056 0.00061 0.00033 0.00030 0.00035 0.00050 0.00061 0.00069 0.00022 0.00032 0.00041 0.00048 0.00058 0.00067 -0.00002 0.00008 0.00000 0.00016 0.00026 0.00018 -0.00010 0.00000 -0.00008 -0.00008 -0.00004 0.00038 0.00006 -0.00001 -0.00003 -0.00011 0.00000 0.00021 -0.00013 0.00008 0.00020 -0.00004 0.00005 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 0.00002 0.00006 -0.00010 -0.00013 0.00020 -0.00021 0.00011 0.00019 0.00015 -0.00027 0.00004 -0.00006 0.00015 -0.00032 -0.00015 0.00008 0.00028 0.00014 0.00011 -0.00007 -0.00025 0.00019 -0.00012 -0.00027 0.00012 -0.00003 -0.00001 0.00006 0.00013 0.00038 -0.00012 0.00010 -0.00006 -0.00002 -0.00025 0.00132 0.00143 0.00166 -0.00135 -0.00123 -0.00145 -0.00154 -0.00170 -0.00182 0.00730 0.00721 0.00755 0.00119 0.00124 0.00156 0.00110 0.00115 0.00147 0.00114 0.00119 0.00150 0.00066 0.00059 0.00078 0.00054 0.00048 0.00066 0.00033 0.00027 0.00046 0.00183 0.00172 0.00195 0.00214 0.00202 0.00226 0.00212 0.00200 0.00224 0.00197 0.00202 0.00165 0.00204 0.00209 0.00172 0.00183 0.00188 0.00151 2.83593 1.87305 2.77826 1.87741 2.76205 1.88257 2.80016 1.86699 2.92288 2.93353 2.89932 2.89632 2.09780 2.08178 2.10442 2.08389 2.09295 2.08695 2.09570 2.08806 1.89058 1.84738 1.84672 1.92318 1.81908 1.86427 1.93716 1.91329 1.97998 1.94287 1.85447 1.91616 1.91431 2.00511 1.88475 1.88777 1.93456 1.85949 1.93523 1.92066 1.90373 1.90982 1.91290 1.93415 1.94495 1.89382 1.88560 1.89102 1.80790 1.92082 1.94904 1.93975 1.92155 1.92239 2.82204 -1.43635 0.68449 3.01426 0.83610 -1.23592 0.73331 2.82272 -1.38376 3.11472 1.03963 -1.10110 -3.05735 -0.93507 1.17308 1.23562 -2.92528 -0.81713 -0.94817 1.17412 -3.00092 -0.82479 -2.87718 1.31074 1.13613 -0.91626 -3.01153 -2.94202 1.28878 -0.80650 3.02914 -1.16437 0.94289 0.98789 3.07757 -1.09836 -1.17993 0.90974 3.01701 -0.97321 1.08879 -3.05950 -3.06159 -0.99959 1.13531 1.11511 -3.10608 -0.97119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000027 0.007852 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.389650e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 5 18 6 19 7 20 9 21 6 7 8 9 10 11 12 13 14 15 16 17 1.5008 0.9912 1.47 0.9935 1.4616 0.9962 1.4818 0.988 1.5466 1.5524 1.5342 1.5326 1.1101 1.1016 1.1136 1.1028 1.1075 1.1044 1.109 1.1049 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 9 1 1 1 6 6 7 2 2 2 5 5 9 3 3 3 5 5 11 5 5 5 13 13 14 4 4 4 6 6 16 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 18 19 20 21 6 7 8 7 8 8 5 9 10 9 10 10 5 11 12 11 12 12 13 14 15 14 15 15 6 16 17 16 17 17 108.3189 105.8528 105.8169 110.1785 104.2375 106.8086 110.9806 109.6154 113.46 111.3158 106.257 109.7797 109.7006 114.8926 107.9838 108.1455 110.8341 106.5348 110.8848 110.06 109.0651 109.4316 109.6163 110.8118 111.4389 108.5088 108.0336 108.3402 103.5633 110.0621 111.6659 111.1428 110.0975 110.1595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 18 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 2 2 2 5 5 5 10 10 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 9 9 9 6 6 6 6 6 6 6 6 6 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 6 7 8 5 9 10 5 11 12 6 16 17 2 9 10 2 9 10 2 9 10 3 11 12 3 11 12 3 11 12 13 14 15 13 14 15 13 14 15 4 16 17 4 16 17 4 16 161.6158 -82.3792 39.1233 172.7817 47.9752 -70.7299 42.1041 161.8271 -79.1794 178.0422 59.1532 -63.5213 -175.2417 -53.6466 67.1231 70.7325 -167.6724 -46.9026 -54.3911 67.204 -172.0263 -47.2945 -164.8841 75.0551 65.0642 -52.5253 -172.5862 -168.5845 73.8259 -46.2349 173.4522 -66.8119 53.912 56.4796 176.2156 -63.0605 -67.7263 52.0097 172.7336 -55.8739 62.2673 -175.3909 -175.5332 -57.392 64.9498 63.7858 -178.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.05109999999999 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.668262 0.000000 2.859419 3.421555 0.000000 4.262517 2.752364 5.138449 0.000000 1.432265 2.428917 2.434381 3.806050 0.000000 2.421252 1.428581 2.918661 2.402535 1.548306 0.000000 2.400854 2.949942 1.423218 4.965261 1.539972 2.563418 0.000000 2.382415 2.982655 3.761244 4.369844 1.533354 2.564254 2.495971 0.000000 2.960556 2.403076 4.342357 1.425268 2.581508 1.530698 3.943184 3.085233 0.000000 2.697150 2.036163 2.574648 2.618546 2.185819 1.096321 2.792947 3.509317 2.136943 0.000000 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5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13225 0.85954 0.93686 0.91220 1.20840 1.13863 1.12701 0.42380 0.34140 0.37382 1.13230 0.85949 0.94564 0.90478 1.32826 1.14571 0.98841 0.49925 0.38443 0.21217 1.13227 0.85955 0.94324 0.89399 1.35362 1.13200 0.98351 0.54113 0.39397 0.19169 1.13232 0.85948 0.94595 0.90609 0.96918 1.13433 1.35378 0.18943 0.40720 0.51009 1.17446 0.81394 0.74977 0.45975 0.90625 0.86611 0.74955 0.05889 0.01320 0.00931 1.17439 0.81401 0.74419 0.53569 0.88008 0.88791 0.80526 0.01345 0.13862 0.08735 1.17434 0.81413 0.74444 0.60657 0.91159 0.83634 0.86823 0.13028 0.11933 0.13975 1.17419 0.81426 0.72271 0.70495 0.93152 0.89675 0.90965 0.24551 0.20486 0.19730 1.17432 0.81419 0.74278 0.61075 0.81096 0.85761 0.95852 0.08227 0.13588 0.25222 0.51368 0.20621 0.51563 0.25255 0.51944 0.27505 0.51356 0.26564 0.51022 0.23683 0.51618 0.27526 0.52595 0.27328 0.52335 0.28238 0.49714 0.16665 0.50167 0.17067 0.49387 0.15404 0.50028 0.15491 -1.7209 6.0073 0.3287 6.2576 -52.5998 -61.0518 -50.9435 -5.4060 3.0237 1.2015 2.2652 -6.1868 3.9215 -5.4060 3.0237 1.2015 -29.3539 9.6794 -0.8764 -6.3271 23.0896 -6.0562 -1.0632 -4.7368 -7.3189 3.5648 -797.3051 -396.2304 -257.9176 -31.2007 24.2312 17.9943 -16.9882 -22.6826 -7.3383 -256.4877 -186.9769 -109.6558 -5.8813 8.3805 -12.8600 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689857 0.000000 2.747590 3.726706 0.000000 4.217032 2.721285 5.114856 0.000000 1.500751 2.413669 2.482019 3.805163 0.000000 2.405403 1.469991 3.004363 2.368500 1.546611 0.000000 2.451476 2.985781 1.461621 4.888732 1.552429 2.532607 0.000000 2.500970 2.873801 3.827955 4.448440 1.534209 2.575866 2.548608 0.000000 2.865113 2.456494 4.319719 1.481842 2.595407 1.532561 3.924627 3.201735 0.000000 2.671581 2.119784 2.533424 2.607614 2.164391 1.110126 2.637043 3.505669 2.154257 0.000000 3.405102 2.599918 2.065513 4.934107 2.190149 2.712712 1.101604 2.911981 4.215958 2.833189 0.000000 2.813382 3.906200 2.130026 5.859550 2.186232 3.493217 1.113624 2.681341 4.762012 3.704150 1.808297 0.000000 3.449190 2.491308 4.227246 4.523582 2.169298 2.795593 2.850699 1.102758 3.542664 3.760911 2.782677 3.066346 0.000000 2.823020 3.865664 4.047306 5.518112 2.188128 3.533414 2.744165 1.107545 4.213676 4.332606 3.232803 2.405268 1.793926 0.000000 2.729475 3.295895 4.647683 4.235171 2.193649 2.875581 3.515509 1.104394 2.931468 3.895066 3.927742 3.693963 1.786005 1.793350 0.000000 3.222411 2.748943 5.006488 2.133829 2.854634 2.191966 4.326102 2.887795 1.109005 3.091030 4.591940 5.003522 3.176173 3.902776 2.306667 0.000000 2.561906 3.414411 4.362978 2.150757 2.895230 2.175639 4.210172 3.669848 1.104943 2.460746 4.729984 4.974650 4.263279 4.527078 3.333268 1.815327 0.000000 0.991199 4.402774 3.255471 5.089463 2.042012 3.258490 2.799306 2.534416 3.668230 3.622813 3.817091 2.764369 3.594961 2.471618 2.734210 3.802710 3.355874 0.000000 4.374363 0.993450 4.427824 2.194534 3.265116 1.986369 3.887698 3.745902 2.501070 2.412909 3.480281 4.860697 3.354520 4.786861 3.983659 2.866212 3.514185 5.166176 0.000000 2.175840 4.133461 0.996228 5.069019 2.486539 3.087764 1.980548 3.885649 4.140889 2.618874 2.854176 2.482819 4.510318 4.072851 4.540271 4.846510 3.940029 2.674409 4.797088 0.000000 4.835811 3.622764 6.010257 0.987968 4.589195 3.256125 5.783629 5.096394 2.044981 3.524800 5.881494 6.711614 5.211876 6.157052 4.695466 2.409976 2.457791 5.654919 3.056204 5.875004 0.000000 2.1849042 1.0461620 1.0084942 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2997 LenP2D= 10803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.40D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -497.722495825673 -497.752200552473 -0.029704726800 -497.959108810344 -0.206908257872 -497.968579679775 -0.009470869431 -497.970935417664 -0.002355737889 -497.970967127157 -0.000031709493 -497.970974042410 -0.000006915253 -497.971099910402 -0.000125867992 -497.971100076811 -0.000000166409 -497.971100091588 -0.000000014777 -497.971100117620 -0.000000026032 -497.971100119058 -0.000000001437 -497.971100119092 -0.000000000034 -497.971100119082 0.000000000010 -497.971100119 14 4.963978725584e+02 -2.217882144445e+03 6.991163667669e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22524146. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.77070104e-01 2.36344708e+00 1.29323285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.021824797 -0.003052506 -0.029547665 0.005252166 -0.026385865 0.009286705 0.000187596 -0.029260179 -0.003354639 -0.009256934 -0.027401200 -0.000389546 -0.003123750 0.006454382 0.025375035 -0.004791587 0.005725838 -0.003759011 -0.002018135 0.005549904 -0.001141470 0.001811617 0.000835251 0.006170606 0.006908614 0.007522740 -0.002978307 0.003802624 -0.004710303 -0.000753290 -0.004992719 -0.003289173 0.001950615 0.003682876 0.014469237 0.004710412 -0.001190622 -0.001141036 0.007266330 0.006028730 -0.000462114 0.000056884 -0.008102840 0.004014756 -0.000494599 0.006828455 0.013347506 0.009391436 0.008099832 0.008878089 -0.009875581 -0.008350842 0.011504114 -0.005793187 -0.007482621 0.008023396 0.013800750 0.001216276 0.005574086 -0.016223523 -0.016333533 0.003803078 -0.003697959 0.029547665 0.010554113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.999603475192 -497.999637374637 -0.000033899444 -497.999637703354 -0.000000328717 -497.999637771347 -0.000000067994 -497.999637831511 -0.000000060164 -497.999637832927 -0.000000001415 -497.999637832965 -0.000000000039 -497.999637832972 -0.000000000007 -497.999637832980 -0.000000000008 -497.999637833 9 4.957252127739e+02 -2.206127867332e+03 6.939235237228e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22523323. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 O O O O O O O O O O O O O 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 -18.778604 -18.771939 -18.750318 -18.744716 -9.968722 -9.947156 -9.946576 -9.934897 -9.896001 -0.950123 -0.939646 -0.913111 -0.909500 -0.721521 -0.664757 -0.618539 -0.576452 -0.516224 -0.477098 -0.462424 -0.438381 -0.419198 -0.409708 -0.393769 -0.389636 -0.364906 -0.359831 -0.335964 -0.325847 -0.302252 -0.297930 -0.274105 -0.265849 -0.244936 -0.230927 -0.216140 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13237 0.85945 0.94168 0.93339 1.22468 1.13332 1.07225 0.45460 0.36074 0.38049 1.13233 0.85951 0.94057 0.92735 1.12450 1.27009 1.04746 0.35856 0.47317 0.35507 1.13236 0.85948 0.94717 0.90592 1.33913 1.13255 0.96499 0.53636 0.40483 0.20719 1.13234 0.85955 0.94063 0.91688 0.97253 1.13844 1.32803 0.22536 0.44067 0.52751 1.17454 0.81389 0.74984 0.47809 0.90348 0.86714 0.71565 0.07244 0.02991 0.01158 1.17443 0.81401 0.74334 0.55271 0.88422 0.91361 0.75497 0.02407 0.15849 0.01009 1.17441 0.81416 0.74237 0.61659 0.90174 0.86307 0.82167 0.14842 0.13546 0.12696 1.17420 0.81430 0.72206 0.71205 0.92025 0.88901 0.91696 0.20235 0.19200 0.21693 1.17441 0.81419 0.74420 0.62153 0.77762 0.83742 0.96843 0.08013 0.10896 0.26279 0.51089 0.24036 0.51134 0.24039 0.51492 0.30791 0.50292 0.22398 0.50949 0.28916 0.50907 0.26948 0.51521 0.28063 0.51199 0.25198 0.48612 0.16499 0.47538 0.15210 0.47917 0.17458 0.48689 0.15641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C H H H H H H H H H H H H -0.492959 -0.488615 -0.429984 -0.481941 0.183435 -0.029927 -0.344854 -0.760110 -0.389683 0.248745 0.248270 0.177165 0.273093 0.201353 0.221455 0.204159 0.236025 0.348893 0.372522 0.346255 0.356702 0.00000 -5.94796215e-01 1.70495675e+00 -1.59774880e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5118 4.3336 -0.4061 4.6076 -46.5065 -56.1909 -56.3857 4.4177 1.4543 -1.8758 6.5212 -3.1632 -3.3580 4.4177 1.4543 -1.8758 -44.4159 -4.8236 -15.9211 -1.7729 19.4680 -7.0283 4.0119 -7.5172 -1.0956 -2.6480 -763.1333 -374.2467 -313.8376 1.2459 47.5925 19.7124 -32.3273 5.2071 -9.9134 -231.3819 -191.0438 -111.2834 -30.0437 -1.1802 2.5905 0 -497.9996378 1.481E-9 4.393E-5 4.8483336,-2.3517612,-2.4965724,3.284436,1.0812139,-1.3946472 C01 [X(C5H12O4)] -0.5947962 1.7049567 -0.1597749 @ -0.000005731 -0.000028327 0.000074321 0.000018978 -0.000052465 0.000175706 0.000019775 -0.000001391 -0.000001369 -0.000013610 0.000063066 0.000017608 0.000105281 0.000002499 -0.000077260 -0.000006851 0.000092064 -0.000175284 -0.000009134 0.000024417 -0.000045515 -0.000013084 0.000041883 0.000031841 -0.000023464 -0.000061704 0.000003535 0.000007519 -0.000005743 0.000035892 -0.000017522 0.000000708 0.000011460 0.000000948 -0.000023357 0.000006916 0.000011135 -0.000012920 -0.000013809 -0.000002192 0.000001283 0.000001363 -0.000002789 -0.000004539 -0.000006677 0.000024258 0.000002877 -0.000007773 -0.000014779 0.000023697 -0.000012605 -0.000010530 -0.000037946 -0.000007393 -0.000032601 -0.000006137 -0.000011239 -0.000013972 -0.000014965 0.000029292 -0.000021636 -0.000003000 -0.000029011 124.05109999999999 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000125094 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C5H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28349.inp" -scrdir="/scratch/" chk=000125094-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 000125094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000311 0.000080 0.026086 0.008417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.313915e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 518.4794921491 114 264 114 37 37 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 21 21 21 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 0 124.05109999999999 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689857 0.000000 2.747590 3.726706 0.000000 4.217032 2.721284 5.114856 0.000000 1.500751 2.413670 2.482019 3.805163 0.000000 2.405403 1.469991 3.004364 2.368500 1.546612 0.000000 2.451476 2.985781 1.461620 4.888731 1.552429 2.532607 0.000000 2.500970 2.873801 3.827955 4.448440 1.534208 2.575866 2.548608 0.000000 2.865114 2.456494 4.319719 1.481842 2.595407 1.532561 3.924627 3.201735 0.000000 2.671581 2.119784 2.533424 2.607614 2.164391 1.110127 2.637042 3.505669 2.154257 0.000000 3.405103 2.599919 2.065513 4.934108 2.190150 2.712713 1.101604 2.911981 4.215959 2.833190 0.000000 2.813381 3.906199 2.130026 5.859550 2.186231 3.493217 1.113624 2.681340 4.762012 3.704149 1.808296 0.000000 3.449190 2.491308 4.227246 4.523582 2.169298 2.795592 2.850699 1.102758 3.542663 3.760911 2.782677 3.066346 0.000000 2.823020 3.865665 4.047306 5.518112 2.188128 3.533415 2.744165 1.107546 4.213676 4.332606 3.232804 2.405268 1.793927 0.000000 2.729475 3.295895 4.647683 4.235172 2.193650 2.875582 3.515510 1.104395 2.931469 3.895067 3.927743 3.693963 1.786004 1.793350 0.000000 3.222411 2.748942 5.006488 2.133830 2.854634 2.191965 4.326102 2.887795 1.109005 3.091030 4.591940 5.003521 3.176171 3.902776 2.306667 0.000000 2.561907 3.414411 4.362979 2.150757 2.895230 2.175638 4.210172 3.669848 1.104944 2.460747 4.729985 4.974650 4.263278 4.527078 3.333269 1.815328 0.000000 0.991198 4.402773 3.255471 5.089462 2.042011 3.258490 2.799305 2.534416 3.668230 3.622812 3.817091 2.764369 3.594960 2.471618 2.734210 3.802709 3.355873 0.000000 4.374364 0.993450 4.427825 2.194534 3.265117 1.986370 3.887698 3.745903 2.501070 2.412910 3.480282 4.860697 3.354520 4.786862 3.983659 2.866213 3.514186 5.166177 0.000000 2.175840 4.133461 0.996228 5.069018 2.486540 3.087764 1.980548 3.885649 4.140889 2.618873 2.854176 2.482820 4.510318 4.072852 4.540271 4.846510 3.940029 2.674409 4.797089 0.000000 4.835812 3.622763 6.010258 0.987969 4.589195 3.256125 5.783629 5.096394 2.044980 3.524800 5.881494 6.711613 5.211876 6.157053 4.695466 2.409977 2.457791 5.654918 3.056205 5.875004 0.000000 C5H12O4 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 0 124.05109999999999 AuxInfo=1/0/N:8,9,7,6,5,4,3,2,1/rA:21OOOOCCCCCHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s5;s4s6;s6;s7;s7;s8;s8;s8;s9;s9;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 2.1849043 1.0461620 1.0084941 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= 3081 NPrTT= 15450 LenC2= 2997 LenP2D= 10803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.40D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 114 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -497.777978321276 -497.808751664352 -0.030773343076 -497.988523819705 -0.179772155353 -497.997067714985 -0.008543895280 -497.999664037837 -0.002596322852 -497.999682448641 -0.000018410804 -497.999688791598 -0.000006342957 -497.999633712412 0.000055079186 -497.999633827441 -0.000000115029 -497.999633872715 -0.000000045274 -497.999633893161 -0.000000020446 -497.999633895297 -0.000000002136 -497.999633895343 -0.000000000046 -497.999633895347 -0.000000000005 -497.999633895 14 4.957252727539e+02 -2.206127908348e+03 6.939235095501e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22523515. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22522387. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.32D-15 1.52D-09 XBig12= 6.00D+01 2.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.32D-15 1.52D-09 XBig12= 7.55D+00 4.42D-01. 63 vectors produced by pass 2 Test12= 4.32D-15 1.52D-09 XBig12= 1.28D-02 1.38D-02. 63 vectors produced by pass 3 Test12= 4.32D-15 1.52D-09 XBig12= 3.07D-06 1.90D-04. 30 vectors produced by pass 4 Test12= 4.32D-15 1.52D-09 XBig12= 1.78D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 4.32D-15 1.52D-09 XBig12= 9.66D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 285 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.019 2.155 64.858 1.206 -0.601 65.585 105.862 4.350 101.460 -0.170 -2.278 110.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533S 2017-07-18T10:40:25.000+02:00 -18.77860 -18.77194 -18.75032 -18.74472 -9.96872 -9.94716 -9.94658 -9.93489 -9.89599 -0.95012 -0.93965 -0.91311 -0.90950 -0.72152 -0.66476 -0.61854 -0.57645 -0.51622 -0.47710 -0.46242 -0.43838 -0.41920 -0.40971 -0.39377 -0.38963 -0.36490 -0.35983 -0.33596 -0.32585 -0.30225 -0.29793 -0.27411 -0.26585 -0.24493 -0.23093 -0.21614 -0.20317 0.01297 0.02959 0.06546 0.07595 0.09488 0.10707 0.11761 0.12631 0.13302 0.13452 0.14029 0.15950 0.16181 0.17881 0.18707 0.20085 0.21138 0.21707 0.23045 0.25030 0.27602 0.29112 0.31655 0.33012 0.34085 0.35767 0.38378 0.40055 0.40884 0.42634 0.46283 0.48188 0.48632 0.51539 0.58537 0.63048 0.63939 0.64923 0.67641 0.70207 0.77093 0.77547 0.79113 0.83450 0.85585 0.86561 0.88403 0.91646 0.93982 0.94900 0.96291 0.97701 1.00437 1.00821 1.05306 1.07782 1.10610 1.14475 1.17033 1.18180 1.22679 1.25750 1.27711 1.33366 1.62005 1.66637 1.69709 1.73107 22.43300 22.55423 22.59743 22.64057 22.64283 41.46203 41.50007 41.51359 41.52709 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 O O O O C C C C C H H H H H H H H H H H H -0.492972 -0.488614 -0.429989 -0.481967 0.183529 -0.030194 -0.344850 -0.759884 -0.389561 0.248830 0.248255 0.177146 0.273013 0.201311 0.221408 0.204133 0.236019 0.348900 0.372533 0.346255 0.356700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.144072 -0.116081 -0.083734 -0.125267 0.183529 0.218637 0.080550 -0.064151 0.050591 0.00000 -5.10778316e-01 1.62049414e+00 -6.31794462e-01 7.60190616e+01 2.15502166e+00 6.48581629e+01 1.20591307e+00 -6.00829555e-01 6.55852314e+01 -12.0712 -3.9385 0.0005 0.0008 0.0008 11.7804 63.1873 85.2469 134.1848 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 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 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