Gaussian 09 GINC-KIMIK2100 CBGUSER 000000619 EM64L-G09RevD.01 13-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 140.0505 0 1 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10354.inp" -scrdir="/scratch/" chk=000000619.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 6 17 7 18 8 19 9 10 20 7 8 11 9 12 13 14 10 15 16 1.4302 0.9725 1.4203 0.9727 1.4243 0.9724 1.2315 1.413 0.9725 1.5327 1.5275 1.095 1.5269 1.0952 1.0943 1.0947 1.5168 1.0929 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 13 4 4 7 5 5 5 9 9 15 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 17 18 19 20 7 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 7 10 10 9 15 16 15 16 16 107.4563 107.7915 107.022 107.5046 109.8656 107.3001 106.9008 111.8037 111.1621 109.6159 109.5694 108.8374 107.3289 112.5593 110.637 107.7479 108.9059 108.6383 107.1346 111.0523 111.4911 109.4966 121.701 121.5672 116.7205 110.5192 108.5483 108.2296 109.0254 110.6228 109.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 6 6 12 12 4 4 4 7 7 7 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 11 6 9 12 6 13 14 9 15 16 2 9 12 2 9 12 2 9 12 3 13 14 3 13 14 3 13 14 4 10 4 10 4 10 5 15 16 5 15 16 -179.8399 -58.0921 59.4324 -55.3915 68.0768 -175.5739 179.7437 58.6635 -59.5375 -65.4355 175.0449 55.844 62.897 -58.3512 -178.9602 -56.1219 -177.3702 62.0209 -178.9821 59.7696 -60.8393 60.6973 -179.7116 -57.307 -178.7759 -59.1848 63.2198 -55.0407 64.5504 -173.045 -2.3145 176.481 119.3505 -61.854 -118.3948 60.4007 -1.5173 117.7139 -121.3675 179.6855 -61.0833 59.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3076 LenP2D= 10992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.16D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00200 0.00378 0.00468 0.00874 0.01101 0.01184 0.01389 0.02707 0.04306 0.05019 0.05264 0.05584 0.05977 0.06089 0.06342 0.07003 0.07657 0.07945 0.10926 0.11852 0.13207 0.13600 0.15405 0.15964 0.16416 0.16799 0.17312 0.18362 0.19961 0.20993 0.22473 0.22794 0.23962 0.24933 0.28987 0.29997 0.31183 0.31688 0.34134 0.34248 0.34307 0.34407 0.34529 0.34829 0.40513 0.41913 0.43036 0.45607 0.52256 0.52852 0.52958 0.55736 0.88276 RFO step: Lambda=-2.67524575D-07. 1 2 3 0.00185555 0.00000555 0.00000000 0.00000448 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.76677 1.88115 2.74135 1.88708 2.79601 1.86696 2.38703 2.73744 1.88395 2.92434 2.89937 2.10405 2.90506 2.10013 2.09452 2.08882 2.87415 2.09190 2.10116 1.85295 1.86891 1.92149 1.87676 1.87844 1.92051 1.91563 1.95305 1.89748 1.89846 1.95687 1.92181 1.88558 1.92193 1.88743 1.88829 1.81754 1.93733 1.94855 1.93171 1.90729 1.91926 2.08243 2.09735 2.10324 1.95559 1.89260 1.93739 1.92628 1.86317 1.88788 -2.80100 -0.66868 1.41994 -2.00977 0.13651 2.19532 -2.88012 1.32390 -0.82426 -0.29600 -2.42639 1.78527 1.37652 -0.76969 -2.82965 -0.73553 -2.88174 1.34148 -2.83276 1.30421 -0.75575 0.90722 2.99021 -1.17687 2.99472 -1.20548 0.91063 -1.19180 0.89118 3.00729 0.02053 -3.10161 2.18716 -0.93497 -2.03660 1.12445 0.18237 2.29340 -1.94203 -2.97885 -0.86781 1.17994 -0.00015 0.00007 -0.00010 0.00015 -0.00006 0.00004 0.00003 -0.00003 -0.00005 0.00012 0.00005 0.00002 0.00011 0.00003 0.00001 0.00003 -0.00006 0.00005 -0.00002 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00006 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00026 0.00006 -0.00026 0.00006 -0.00013 0.00002 0.00019 0.00009 -0.00006 0.00059 0.00023 0.00006 0.00000 0.00011 0.00001 0.00007 0.00022 0.00002 -0.00003 -0.00003 -0.00010 0.00016 0.00001 0.00037 0.00002 0.00019 -0.00038 -0.00053 0.00032 0.00019 -0.00005 0.00040 -0.00004 -0.00068 0.00018 0.00006 0.00015 0.00008 0.00005 -0.00018 -0.00015 -0.00029 -0.00002 0.00031 -0.00008 -0.00062 0.00044 0.00020 -0.00019 0.00028 0.00216 0.00194 0.00247 -0.00054 -0.00049 -0.00007 -0.00112 -0.00128 -0.00125 -0.00502 -0.00479 -0.00501 -0.00098 -0.00103 -0.00082 -0.00102 -0.00107 -0.00085 -0.00084 -0.00088 -0.00067 -0.00090 -0.00067 -0.00094 -0.00067 -0.00044 -0.00071 -0.00135 -0.00112 -0.00139 0.00074 0.00066 0.00092 0.00084 0.00018 0.00010 0.00180 0.00110 0.00144 0.00188 0.00118 0.00152 -0.00016 0.00006 -0.00012 0.00016 -0.00011 0.00001 -0.00006 0.00000 -0.00005 0.00005 -0.00006 -0.00003 0.00018 0.00002 0.00000 0.00002 -0.00026 -0.00010 0.00010 0.00014 -0.00012 -0.00014 0.00019 -0.00004 0.00001 -0.00003 -0.00015 0.00023 -0.00002 -0.00014 0.00019 0.00005 -0.00014 0.00016 -0.00011 -0.00017 0.00014 -0.00011 -0.00012 0.00013 0.00011 0.00011 0.00002 -0.00014 0.00004 -0.00012 0.00029 0.00017 -0.00020 -0.00019 0.00130 0.00110 0.00107 -0.00062 -0.00076 -0.00076 -0.00030 -0.00013 -0.00030 -0.00273 -0.00289 -0.00275 0.00043 0.00039 0.00051 0.00054 0.00049 0.00061 0.00050 0.00046 0.00058 -0.00172 -0.00171 -0.00157 -0.00186 -0.00185 -0.00170 -0.00168 -0.00167 -0.00152 0.00017 0.00037 0.00002 0.00022 0.00007 0.00026 0.00212 0.00211 0.00186 0.00192 0.00191 0.00166 -0.00042 0.00012 -0.00038 0.00023 -0.00024 0.00003 0.00013 0.00010 -0.00011 0.00065 0.00016 0.00003 0.00018 0.00013 0.00001 0.00009 -0.00004 -0.00007 0.00007 0.00011 -0.00022 0.00002 0.00021 0.00033 0.00003 0.00016 -0.00053 -0.00030 0.00031 0.00005 0.00014 0.00045 -0.00018 -0.00053 0.00007 -0.00011 0.00029 -0.00003 -0.00008 -0.00005 -0.00003 -0.00018 0.00000 0.00017 -0.00004 -0.00074 0.00072 0.00037 -0.00038 0.00009 0.00346 0.00304 0.00354 -0.00116 -0.00126 -0.00083 -0.00142 -0.00141 -0.00156 -0.00774 -0.00768 -0.00776 -0.00055 -0.00064 -0.00030 -0.00049 -0.00057 -0.00024 -0.00034 -0.00043 -0.00010 -0.00262 -0.00239 -0.00251 -0.00253 -0.00229 -0.00241 -0.00303 -0.00279 -0.00291 0.00091 0.00102 0.00095 0.00106 0.00025 0.00036 0.00392 0.00321 0.00330 0.00380 0.00309 0.00318 2.76635 1.88127 2.74097 1.88730 2.79577 1.86699 2.38717 2.73753 1.88384 2.92499 2.89953 2.10408 2.90524 2.10026 2.09453 2.08891 2.87411 2.09182 2.10123 1.85306 1.86869 1.92151 1.87696 1.87877 1.92054 1.91579 1.95252 1.89718 1.89877 1.95692 1.92195 1.88603 1.92175 1.88690 1.88836 1.81743 1.93761 1.94852 1.93163 1.90724 1.91923 2.08225 2.09735 2.10341 1.95555 1.89186 1.93811 1.92665 1.86279 1.88797 -2.79755 -0.66564 1.42348 -2.01093 0.13526 2.19449 -2.88155 1.32249 -0.82582 -0.30374 -2.43407 1.77751 1.37597 -0.77033 -2.82996 -0.73602 -2.88231 1.34124 -2.83310 1.30378 -0.75584 0.90460 2.98782 -1.17938 2.99219 -1.20777 0.90822 -1.19483 0.88839 3.00438 0.02144 -3.10058 2.18811 -0.93392 -2.03635 1.12481 0.18628 2.29661 -1.93873 -2.97505 -0.86472 1.18312 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000037 0.007885 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.857045e-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 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 10 10 6 17 7 18 8 19 9 10 20 7 8 11 9 12 13 14 10 15 16 1.4641 0.9955 1.4507 0.9986 1.4796 0.988 1.2632 1.4486 0.9969 1.5475 1.5343 1.1134 1.5373 1.1113 1.1084 1.1054 1.5209 1.107 1.1119 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 13 4 4 7 5 5 5 9 9 15 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 17 18 19 20 7 8 11 8 11 11 6 9 12 9 12 12 6 13 14 13 14 14 7 10 10 9 15 16 15 16 16 106.1663 107.0807 110.0931 107.5302 107.6266 110.037 109.7575 111.9016 108.7176 108.7737 112.1206 110.1114 108.0356 110.1184 108.1415 108.191 104.1371 111.0006 111.6434 110.6786 109.2798 109.9658 119.3144 120.1694 120.5068 112.0471 108.4381 111.0043 110.3677 106.7517 108.1675 -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 = -0.0001|-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 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 17 17 17 18 18 18 19 19 19 20 20 20 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 2 2 6 6 12 12 4 4 4 7 7 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 8 11 6 9 12 6 13 14 9 15 16 2 9 12 2 9 12 2 9 12 3 13 14 3 13 14 3 13 14 4 10 4 10 4 10 5 15 16 5 15 -160.4857 -38.3123 81.3567 -115.1511 7.8217 125.7824 -165.0188 75.8539 -47.2268 -16.9595 -139.0217 102.2885 78.8686 -44.1003 -162.1273 -42.1428 -165.1116 76.8614 -162.3053 74.7259 -43.3011 51.9801 171.3263 -67.4296 171.585 -69.0688 52.1753 -68.2853 51.0609 172.3049 1.1763 -177.7089 125.3151 -53.5701 -116.6884 64.4263 10.4489 131.4023 -111.2702 -170.6754 -49.722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0505 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.860402 0.000000 2.776331 4.200365 0.000000 3.513342 2.649722 5.837415 0.000000 4.609305 4.802326 6.663795 2.671051 0.000000 1.430184 2.413393 2.402443 3.490571 4.413532 0.000000 2.425754 1.420259 3.770873 2.413392 3.808403 1.532678 0.000000 2.382859 2.884583 1.424286 4.769993 5.894115 1.527509 2.534077 0.000000 2.930942 2.397725 4.947144 1.231522 2.408272 2.544853 1.526930 3.899859 0.000000 3.626003 3.793839 5.383118 2.402696 1.413038 3.138869 2.591299 4.565858 1.516768 0.000000 2.038391 3.368093 2.615415 3.921605 4.128590 1.095013 2.181724 2.157635 2.810742 2.830027 0.000000 3.376252 2.035509 4.097722 3.084662 4.109841 2.175289 1.095228 2.806851 2.133213 2.827234 2.535332 0.000000 3.346600 3.235597 2.054821 5.190700 6.162739 2.175239 2.789005 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4.190411 2.168130 1.111340 2.922104 2.159873 2.948466 2.381723 0.000000 3.417485 3.233037 2.143148 5.268280 6.422469 2.187125 2.887491 1.108372 4.338489 4.997789 2.455441 2.826046 0.000000 2.764634 2.427436 2.148811 4.649719 6.376410 2.166967 2.728689 1.105355 4.066703 5.085357 3.078396 3.250503 1.813000 0.000000 3.848825 4.216965 5.510093 3.197719 2.082829 3.338724 2.876081 4.738257 2.170398 1.106983 2.879655 2.743810 4.878419 5.340341 0.000000 2.637314 4.204912 4.756170 3.049829 2.118810 2.818943 2.947401 4.333635 2.127059 1.111886 2.522123 3.411202 4.844985 4.906682 1.797009 0.000000 0.995460 3.791925 2.121917 4.405691 5.236693 1.986495 3.260524 2.442994 3.723384 4.099332 2.489072 4.109853 3.465334 2.803042 4.654140 3.369187 0.000000 3.289412 0.998599 4.869946 2.062225 4.624167 3.089179 1.988114 3.662336 2.330084 3.846748 4.014913 2.750892 4.178284 3.183832 4.381812 4.244725 4.086214 0.000000 3.523763 4.690664 0.987950 6.493399 7.630022 3.248673 4.530371 2.041954 5.708469 6.276586 3.619256 4.947347 2.524650 2.362165 6.454944 5.725650 2.880661 5.396142 0.000000 4.400029 4.670901 6.896039 2.161960 0.996943 4.672069 3.924724 6.142288 2.389297 1.990552 4.770673 4.375402 6.650346 6.347602 2.814200 2.648138 5.318882 4.204322 7.787290 0.000000 2.3351149 0.7267073 0.6211004 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3075 LenP2D= 10963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -571.666164108612 -571.743030446325 -0.076866337713 -571.852392034137 -0.109361587812 -571.315446515818 0.536945518319 -571.855557344674 -0.540110828856 -571.913409147595 -0.057851802921 -571.913844813125 -0.000435665530 -571.913958241524 -0.000113428399 -571.913963604881 -0.000005363356 -571.914076728130 -0.000113123250 -571.914076687774 0.000000040357 -571.914076841382 -0.000000153609 -571.914076870835 -0.000000029452 -571.914076884504 -0.000000013669 -571.914076884696 -0.000000000192 -571.914076884705 -0.000000000008 -571.914076884702 0.000000000002 -571.914076885 17 5.701877441984e+02 -2.503917767878e+03 7.819527065019e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27399216. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99739933e+00 -1.07688995e+00 4.70556028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022400074 0.013665181 -0.021491064 -0.011373946 0.022675124 0.016160874 -0.003710940 -0.029622369 -0.015657577 0.012745455 0.016638823 -0.019273338 0.027152695 -0.009217400 0.010174243 -0.014275596 -0.007761822 0.013740061 0.000502155 -0.001821006 -0.009232920 0.007559193 0.014026660 0.015481606 -0.011337884 -0.015957092 0.012440004 -0.004118301 0.002677943 -0.002544337 0.000565631 -0.008061263 0.012848924 -0.003518420 -0.000442776 0.007001368 0.004954801 0.004646826 0.012175054 0.008383231 0.012343016 -0.000170584 0.001043816 -0.002524024 0.007393926 -0.015437116 -0.007650827 0.002354071 -0.013049140 -0.007349329 -0.007610619 0.001720172 0.002646201 -0.017656258 -0.015683537 -0.002136591 -0.000329567 0.005477657 0.003224726 -0.015803867 0.029622369 0.012076150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.939660316480 -571.939717209044 -0.000056892564 -571.939717297248 -0.000000088204 -571.939717820079 -0.000000522831 -571.939768890355 -0.000051070276 -571.939768556686 0.000000333669 -571.939769037007 -0.000000480321 -571.939769037256 -0.000000000249 -571.939769048000 -0.000000010743 -571.939769048124 -0.000000000124 -571.939769048130 -0.000000000007 -571.939769048133 -0.000000000003 -571.939769048 12 5.694520197706e+02 -2.495934686296e+03 7.784110426682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27398809. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O 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 -18.798008 -18.788477 -18.769020 -18.767272 -18.763463 -10.018650 -9.982627 -9.975069 -9.965797 -9.962976 -1.000010 -0.961138 -0.943355 -0.932092 -0.927124 -0.732089 -0.684906 -0.635305 -0.560376 -0.526191 -0.494752 -0.486490 -0.471579 -0.443990 -0.434963 -0.425191 -0.411222 -0.398688 -0.374899 -0.369024 -0.339992 -0.321917 -0.308343 -0.298752 -0.285809 -0.250402 -0.249478 -0.235740 -0.232326 -0.223046 -0.093201 0.008407 0.026009 0.058655 0.069193 0.088471 0.103510 0.112436 0.116344 0.124873 0.130344 0.136292 0.149898 0.164679 0.176583 0.182208 0.192176 0.219353 0.242294 0.268028 0.276532 0.283082 0.297565 0.331157 0.346595 0.358386 0.363677 0.393607 0.395966 0.409891 0.447906 0.472749 0.492239 0.496513 0.522826 0.601268 0.609181 0.633658 0.644259 0.674452 0.701236 0.712057 0.744807 0.776832 0.793470 0.814834 0.840029 0.850724 0.865701 0.886304 0.910865 0.920598 0.938757 0.957308 0.967041 0.981404 1.009403 1.031961 1.052459 1.079294 1.156714 1.178540 1.197078 1.225454 1.314467 1.579898 1.619850 1.652400 1.696830 1.736073 22.355607 22.493393 22.568547 22.578802 22.597408 41.448760 41.470630 41.494567 41.502383 41.525905 29.117419 29.119382 29.118059 29.118381 29.118727 15.955089 15.957660 15.959040 15.957237 15.958691 2.508892 2.425169 2.551078 2.637184 2.695942 1.734046 1.709507 1.754801 1.737832 1.742516 1.352505 1.502254 1.603222 1.749673 1.427329 1.555216 1.624469 1.425844 1.764748 1.738491 1.939053 2.190492 2.217189 2.163913 2.404368 2.240800 2.180542 2.328676 2.193964 2.246610 2.077094 1.621254 1.834943 1.562748 1.788789 1.824755 1.610632 1.555878 1.491637 1.727083 1.539589 1.604399 1.958260 1.673358 1.649471 1.342221 1.715543 1.921145 1.941259 1.630328 1.630770 1.484855 1.812734 2.414949 2.232656 1.628969 2.281045 2.566786 2.290580 2.060759 1.779327 1.838610 2.743012 2.143408 2.000944 2.556260 2.607705 2.455425 2.475468 2.416707 2.567119 2.456305 2.730026 2.596816 2.669811 2.819844 3.154125 2.905502 2.871355 2.956067 2.513171 2.781001 2.991397 2.826008 2.871042 2.861209 2.706035 2.922601 2.922060 2.678222 2.693543 2.913665 2.909988 2.833468 3.050905 4.892939 4.733915 4.892838 4.888228 4.912091 57.418482 57.411898 57.383559 57.395672 57.374787 105.852189 105.850639 105.848391 105.848568 105.846704 5.694520197706D+02 PT910.100S 2017-04-13T04:15:58.000+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 O O O O O C C C C C H H H H H H H H H H -0.458926 -0.415046 -0.460093 -0.150309 -0.407478 -0.117739 -0.188311 -0.371084 0.132152 -0.411267 0.220476 0.260465 0.195061 0.235246 0.244086 0.230304 0.379586 0.363497 0.365459 0.353923 0.00000 -10.01865 -9.98263 -9.97507 -9.96580 -9.96298 -1.00001 -0.96114 -0.94336 -0.93209 -0.92712 -0.73209 -0.68491 -0.63530 -0.56038 -0.52619 -0.49475 -0.48649 -0.47158 -0.44399 -0.43496 -0.42519 -0.41122 -0.39869 -0.37490 -0.36902 -0.33999 -0.32192 -0.30834 -0.29875 -0.28581 -0.25040 -0.24948 -0.23574 -0.23233 -0.22305 -0.09320 0.00841 0.02601 0.05866 0.06919 0.08847 0.10351 0.11244 0.11634 0.12487 0.13034 0.13629 0.14990 0.16468 0.17658 0.18221 0.19218 0.21935 0.24229 0.26803 0.27653 0.28308 0.29756 0.33116 0.34659 0.35839 0.36368 0.39361 0.39597 0.40989 0.44791 0.47275 0.49224 0.49651 0.52283 0.60127 0.60918 0.63366 0.64426 0.67445 0.70124 0.71206 0.74481 0.77683 0.79347 0.81483 0.84003 0.85072 0.86570 0.88630 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13233 0.85950 0.94107 0.92475 1.14746 1.28121 1.01534 0.39375 0.48290 0.30039 1.13232 0.85949 0.94243 0.91487 1.21194 1.05115 1.18479 0.46185 0.32984 0.37723 1.13233 0.85955 0.94066 0.91576 1.00542 1.13336 1.30118 0.25662 0.43069 0.50907 1.13256 0.85914 0.97619 0.87661 1.18875 1.16308 1.01012 0.38217 0.34779 0.30781 1.13235 0.85949 0.94771 0.90051 1.03037 1.20887 1.20162 0.32791 0.43755 0.39864 1.17445 0.81409 0.74619 0.54323 0.89065 0.90799 0.74881 0.04995 0.14940 -0.00227 1.17439 0.81403 0.74022 0.58613 0.87336 0.77012 0.92993 0.04751 0.02235 0.20512 1.17440 0.81419 0.74328 0.62920 0.81130 0.83941 0.93618 0.09112 0.10573 0.23615 1.17469 0.81378 0.80241 0.34314 0.85719 0.85899 0.71635 0.10154 0.07383 0.09258 1.17432 0.81422 0.74304 0.62261 0.77111 0.91164 0.94295 0.06661 0.13366 0.18992 0.51456 0.27402 0.50881 0.25186 0.51377 0.28689 0.50786 0.23158 0.50852 0.26255 0.50318 0.22770 0.47156 0.15495 0.46767 0.15700 0.48470 0.14976 0.47274 0.16068 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C H H H H H H H H H H -0.478702 -0.465916 -0.484640 -0.244218 -0.445021 -0.022476 -0.163155 -0.380969 0.165499 -0.370066 0.211422 0.239328 0.199337 0.260567 0.228927 0.269124 0.373494 0.375337 0.365543 0.366585 0.00000 -1.61803297e+00 -2.73068910e-03 6.75212349e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1126 -0.0069 1.7162 4.4564 -55.9293 -66.8170 -56.9886 2.7530 0.8143 -0.9708 3.9823 -6.9054 2.9231 2.7530 0.8143 -0.9708 -87.7576 19.0790 3.3785 2.4859 30.8852 -12.3783 4.5841 3.9713 -6.6669 -1.7108 -1298.8726 -456.7783 -172.6143 78.1435 23.1810 34.4664 -24.1650 40.6541 -3.5210 -407.6441 -267.9096 -98.9659 17.2853 28.0126 3.5664 0 -571.939769 3.631E-9 8.113E-5 2.9607388,-5.1339681,2.1732293,2.0467863,0.605391,-0.7217744 C01 [X(C5H10O5)] -1.618033 -0.0027307 0.6752123 @ 0.000074925 0.000024854 0.000174779 -0.000107898 -0.000112608 0.000144511 0.000082078 0.000032344 0.000003744 0.000015011 0.000033572 0.000004899 -0.000013821 0.000068610 0.000020286 -0.000040777 -0.000211156 -0.000225631 0.000005576 0.000313220 0.000029825 -0.000085281 -0.000025403 0.000013772 0.000072588 -0.000172632 -0.000070696 0.000004063 0.000044574 -0.000079385 0.000020486 0.000007022 0.000027925 -0.000021986 -0.000022313 0.000039084 0.000010535 0.000002773 0.000008807 -0.000004702 0.000039838 -0.000004429 -0.000021929 -0.000020325 0.000046170 0.000011373 0.000009825 0.000010546 -0.000074005 0.000014539 -0.000037346 0.000113946 0.000012416 -0.000105485 -0.000033245 0.000020518 -0.000014327 -0.000006937 -0.000059669 0.000012949 140.0505 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000000619 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24577.inp" -scrdir="/scratch/" chk=000000619-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 000000619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000344 0.000093 0.021629 0.005816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.766704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.1318669727 120 280 120 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.076674 0.000000 2.695642 4.181940 0.000000 3.426429 2.667442 5.735905 0.000000 4.359831 4.900906 6.690926 2.720066 0.000000 1.464113 2.487935 2.377412 3.521405 4.485855 0.000000 2.431159 1.450662 3.782997 2.420808 3.893734 1.547495 0.000000 2.457024 2.846644 1.479583 4.729504 6.002351 1.534279 2.553437 0.000000 2.736110 2.449755 4.870904 1.263163 2.462864 2.528743 1.537291 3.885467 0.000000 3.221761 3.876318 5.332556 2.416579 1.448590 3.105177 2.655252 4.616769 1.520937 0.000000 2.117884 3.409682 2.670416 4.065520 4.353258 1.113413 2.177216 2.166394 2.883734 2.921394 0.000000 3.365780 2.082735 4.226048 3.104160 4.190411 2.168130 1.111341 2.922104 2.159873 2.948466 2.381724 0.000000 3.417484 3.233036 2.143148 5.268280 6.422468 2.187124 2.887490 1.108371 4.338489 4.997789 2.455441 2.826046 0.000000 2.764634 2.427435 2.148810 4.649719 6.376411 2.166966 2.728689 1.105355 4.066703 5.085357 3.078396 3.250504 1.813000 0.000000 3.848825 4.216965 5.510093 3.197719 2.082829 3.338724 2.876081 4.738257 2.170399 1.106983 2.879656 2.743810 4.878418 5.340341 0.000000 2.637314 4.204912 4.756170 3.049829 2.118810 2.818943 2.947402 4.333635 2.127059 1.111886 2.522123 3.411202 4.844985 4.906682 1.797009 0.000000 0.995461 3.791925 2.121917 4.405692 5.236694 1.986495 3.260524 2.442995 3.723385 4.099333 2.489073 4.109854 3.465334 2.803042 4.654140 3.369187 0.000000 3.289413 0.998599 4.869946 2.062225 4.624167 3.089179 1.988114 3.662336 2.330084 3.846748 4.014913 2.750892 4.178285 3.183833 4.381812 4.244725 4.086214 0.000000 3.523762 4.690664 0.987950 6.493399 7.630022 3.248673 4.530371 2.041954 5.708470 6.276585 3.619255 4.947348 2.524650 2.362165 6.454944 5.725650 2.880660 5.396143 0.000000 4.400029 4.670901 6.896039 2.161959 0.996943 4.672068 3.924724 6.142288 2.389297 1.990552 4.770673 4.375402 6.650346 6.347602 2.814200 2.648138 5.318882 4.204322 7.787290 0.000000 C5H10O5 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 0 140.0505 AuxInfo=1/0/N:8,10,6,9,7,3,5,1,4,2/CRV:4.3,9.1/rA:20OOOO1OCCCC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s5s9;s6;s7;s8;s8;s10;s10;s1;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;; 2.3351154 0.7267072 0.6211004 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= 3240 NPrTT= 16530 LenC2= 3075 LenP2D= 10963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.24D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -571.713211365342 -571.782843473503 -0.069632108161 -571.881462585272 -0.098619111769 -571.306232207541 0.575230377731 -571.874511823700 -0.568279616160 -571.939295097968 -0.064783274268 -571.939554056594 -0.000258958626 -571.939675079013 -0.000121022418 -571.939682320479 -0.000007241467 -571.939793071000 -0.000110750521 -571.939793032647 0.000000038353 -571.939793187852 -0.000000155205 -571.939793208414 -0.000000020562 -571.939793223500 -0.000000015086 -571.939793223684 -0.000000000184 -571.939793223697 -0.000000000013 -571.939793223698 0.000000000000 -571.939793224 17 5.694519444168e+02 -2.495934602952e+03 7.784109983386e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27399009. IVT= 63670 IEndB= 63670 NGot= 2818572288 MDV= 2792151189 LenX= 2792151189 LenY= 2792136348 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27393402. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.08D-15 1.59D-09 XBig12= 8.08D+01 3.31D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.08D-15 1.59D-09 XBig12= 1.82D+01 1.37D+00. 60 vectors produced by pass 2 Test12= 5.08D-15 1.59D-09 XBig12= 3.70D-02 2.69D-02. 60 vectors produced by pass 3 Test12= 5.08D-15 1.59D-09 XBig12= 2.29D-05 4.59D-04. 37 vectors produced by pass 4 Test12= 5.08D-15 1.59D-09 XBig12= 2.79D-09 6.20D-06. 3 vectors produced by pass 5 Test12= 5.08D-15 1.59D-09 XBig12= 2.16D-13 6.94D-08. 1 vectors produced by pass 6 Test12= 5.08D-15 1.59D-09 XBig12= 1.77D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.770 1.041 66.545 -4.155 4.330 59.346 124.912 -3.699 114.597 -14.408 15.775 106.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT381.200S 2017-04-13T04:16:57.000+02:00 -18.79801 -18.78847 -18.76902 -18.76727 -18.76346 -10.01866 -9.98263 -9.97507 -9.96580 -9.96298 -1.00001 -0.96114 -0.94336 -0.93209 -0.92712 -0.73209 -0.68491 -0.63531 -0.56038 -0.52619 -0.49475 -0.48649 -0.47158 -0.44399 -0.43496 -0.42519 -0.41122 -0.39869 -0.37490 -0.36902 -0.33999 -0.32192 -0.30834 -0.29875 -0.28581 -0.25040 -0.24948 -0.23574 -0.23233 -0.22304 -0.09321 0.00841 0.02600 0.05865 0.06920 0.08847 0.10351 0.11243 0.11635 0.12487 0.13035 0.13629 0.14990 0.16469 0.17658 0.18221 0.19218 0.21936 0.24230 0.26802 0.27654 0.28309 0.29758 0.33117 0.34661 0.35838 0.36367 0.39361 0.39596 0.40989 0.44790 0.47275 0.49225 0.49650 0.52282 0.60126 0.60918 0.63365 0.64426 0.67446 0.70123 0.71204 0.74481 0.77684 0.79347 0.81483 0.84003 0.85072 0.86570 0.88630 0.91087 0.92059 0.93875 0.95730 0.96703 0.98141 1.00940 1.03196 1.05246 1.07929 1.15672 1.17853 1.19709 1.22545 1.31448 1.57990 1.61985 1.65240 1.69683 1.73607 22.35560 22.49339 22.56855 22.57880 22.59740 41.44876 41.47063 41.49457 41.50238 41.52590 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 O O O O O C C C C C H H H H H H H H H H -0.478700 -0.465933 -0.484627 -0.244206 -0.445031 -0.022407 -0.163222 -0.380964 0.165466 -0.369990 0.211410 0.239342 0.199323 0.260564 0.228922 0.269105 0.373486 0.375334 0.365542 0.366586 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.105215 -0.090599 -0.119085 -0.244206 -0.078445 0.189003 0.076120 0.078924 0.165466 0.128037 0.00000 1.65110491e+00 3.41526132e-03 -5.89629592e-01 8.77704840e+01 1.04068331e+00 6.65445969e+01 -4.15525500e+00 4.32970822e+00 5.93457215e+01 -2.3577 -0.0008 -0.0005 0.0008 8.4376 12.3996 60.8691 63.8466 84.1874 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 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 60.8457 63.7922 84.1669 113.5921 127.6139 209.2519 231.8277 277.4046 285.3322 313.0034 325.4335 357.5203 383.2304 426.4404 465.7731 522.2929 537.8252 668.0281 737.1331 802.0577 857.3950 927.5018 958.8582 967.3334 996.2717 1037.9954 1055.8965 1074.3535 1129.6171 1178.9949 1185.4621 1209.9132 1228.4225 1247.5881 1266.5415 1303.3069 1338.7258 1355.4919 1375.6681 1383.0483 1399.2074 1445.3550 1468.9215 1607.6753 2938.6064 2951.8386 2965.8292 2982.8337 3023.9071 3064.4506 3438.9941 3474.7609 3495.6291 3603.8669 4.2687 4.5742 5.0238 3.3664 4.2712 4.8677 5.3056 1.2870 3.0099 2.4475 3.4844 2.1547 1.3386 3.2208 2.1915 1.6860 1.5910 4.4320 3.6404 4.1355 3.1618 3.3845 1.8862 7.4495 4.2728 2.1662 2.6891 2.8746 1.7984 1.2472 1.1289 1.1980 1.4746 1.1705 1.3983 1.2638 1.2759 1.2793 1.3489 1.3749 1.6065 1.0727 1.0791 8.5699 1.0821 1.0647 1.0826 1.0592 1.0942 1.1052 1.0646 1.0648 1.0646 1.0670 0.0093 0.0110 0.0210 0.0256 0.0410 0.1256 0.1680 0.0584 0.1444 0.1413 0.2174 0.1623 0.1158 0.3451 0.2801 0.2710 0.2711 1.1653 1.1655 1.5674 1.3695 1.7154 1.0217 4.1070 2.4987 1.3751 1.7665 1.9549 1.3521 1.0215 0.9347 1.0332 1.3111 1.0734 1.3216 1.2648 1.3472 1.3849 1.5040 1.5495 1.8531 1.3203 1.3719 13.0504 5.5053 5.4657 5.6108 5.5525 5.8948 6.1152 7.4179 7.5749 7.6648 8.1650 2.7864 0.8243 1.6986 9.3502 11.9140 12.1033 10.5325 137.9750 19.9454 56.3863 5.1425 78.0237 8.9729 38.8471 129.9829 50.9449 125.2961 19.6298 13.9647 24.9851 9.6611 73.0136 10.9064 42.0296 118.5334 58.8957 25.5131 66.7565 9.8864 16.5857 46.7626 7.2983 38.9951 35.7673 128.0025 4.4817 55.1362 14.2871 64.7660 42.3846 9.0747 9.6960 8.8485 78.6014 29.7652 30.3813 38.4333 47.7999 19.8461 28.5065 42.7910 21.6522 41.1203 12.2271 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.06 0.23 0.15 -0.03 0.01 -0.06 -0.01 -0.01 0.03 0.09 -0.16 0.19 -0.04 0.03 -0.09 -0.01 -0.01 0.07 -0.01 -0.02 -0.01 -0.01 -0.08 -0.11 0.01 -0.04 0.01 -0.07 0.06 -0.19 -0.09 -0.11 0.20 0.02 -0.05 -0.01 -0.07 -0.28 -0.16 0.06 0.02 -0.28 -0.18 0.28 -0.23 -0.07 -0.08 -0.42 0.04 0.21 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