Gaussian 09 GINC-KIMIK2122 CBGUSER 000016704 EM64L-G09RevD.01 22-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 120.0624 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24502.inp" -scrdir="/scratch/" chk=000016704.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 000016704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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 4 5 5 5 6 6 7 7 8 8 9 9 4 6 5 7 8 9 6 8 10 7 9 11 12 13 14 15 16 17 18 19 1.4202 1.4335 1.4203 1.4334 1.4197 1.4218 1.4846 1.5138 1.0803 1.4847 1.5138 1.0809 1.0824 1.0823 1.0822 1.0821 1.0968 1.0959 1.0961 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 1 1 6 6 8 2 2 7 7 9 1 1 4 4 12 2 2 5 5 14 3 3 3 4 4 16 3 3 3 5 5 18 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 8 10 8 10 10 9 11 9 11 11 12 13 12 13 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 111.5986 113.458 119.4725 120.1507 119.0584 114.3492 113.4603 119.5798 120.1541 118.3111 114.8132 117.4002 117.4284 118.2712 119.2879 114.7109 117.3934 117.5451 118.3263 119.0069 114.7904 109.0141 109.5808 110.0291 110.5081 109.0595 108.6393 109.0077 109.1851 110.0143 108.7788 110.8868 108.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 8 8 10 10 1 1 1 6 6 6 10 10 10 9 9 11 11 2 2 2 7 7 7 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 9 4 16 17 5 18 19 12 13 12 13 3 16 17 3 16 17 3 16 17 14 15 14 15 3 18 19 3 18 19 3 18 19 179.9979 -58.9457 60.4432 -179.9995 -61.2904 58.2112 -152.7708 -5.0051 -2.5188 145.2469 126.2239 5.7357 -113.6217 59.5223 -60.9659 179.6766 -92.0483 147.4635 28.1061 -152.8069 -5.2916 -3.012 144.5033 -113.7777 127.2595 7.4813 179.5293 60.5665 -59.2117 28.7364 -90.2264 149.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2615 LenP2D= 9346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00284 0.01028 0.01399 0.02306 0.02324 0.03284 0.03320 0.04392 0.04769 0.05484 0.05545 0.06016 0.06026 0.11118 0.11269 0.12836 0.13614 0.13660 0.13837 0.14577 0.15785 0.15868 0.15967 0.16034 0.16168 0.19368 0.19973 0.22058 0.22449 0.25225 0.27424 0.30845 0.31036 0.31377 0.33355 0.34045 0.34057 0.34137 0.34700 0.35446 0.35723 0.35730 0.35780 0.35798 0.35898 0.36221 0.36748 0.41450 0.42255 0.43343 RFO step: Lambda=-1.76273657D-08. 1 2 3 0.00123883 0.00000102 0.00000000 0.00000077 0.00000003 0.00000003 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 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 2.85778 2.86177 2.85705 2.85059 2.77608 2.77116 2.82512 2.85902 2.07344 2.83062 2.85014 2.07375 2.07139 2.07313 2.07210 2.07559 2.09999 2.10331 2.10723 2.10076 1.95460 1.99624 1.99348 2.11291 2.07088 2.01691 2.03645 1.97921 2.10516 2.07902 2.00657 2.00416 2.00285 2.08597 2.07642 2.02553 2.01250 2.00092 2.08426 2.08413 2.01783 1.86747 1.93484 1.92594 1.92199 1.92461 1.88933 1.87807 1.91613 1.93597 1.92339 1.91602 1.89445 3.08072 -1.10640 0.98657 3.09441 -1.09531 0.99837 -2.69243 -0.02349 0.00525 2.67419 2.86104 0.75677 -1.32713 1.65719 -0.44708 -2.53098 -1.05341 3.12551 1.04160 -2.63010 0.03285 0.04045 2.70340 -1.59795 2.59638 0.51068 -2.81139 1.38294 -0.70277 0.78283 -1.30602 2.89145 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 -0.00009 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00007 -0.00009 0.00003 0.00012 0.00000 -0.00007 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00013 -0.00002 0.00005 0.00005 -0.00003 -0.00007 0.00001 -0.00005 0.00008 0.00001 0.00008 0.00000 -0.00004 -0.00007 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00067 0.00068 0.00075 0.00002 0.00003 0.00004 -0.00017 0.00003 -0.00007 0.00014 0.00076 0.00067 0.00072 0.00074 0.00065 0.00071 0.00062 0.00054 0.00059 -0.00007 0.00005 -0.00006 0.00006 -0.00019 -0.00022 -0.00021 -0.00020 -0.00023 -0.00023 -0.00020 -0.00023 -0.00023 -0.00004 0.00002 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00008 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00003 0.00003 -0.00009 0.00006 0.00001 -0.00001 -0.00005 -0.00003 0.00006 -0.00002 0.00012 -0.00002 -0.00008 0.00003 0.00002 -0.00002 -0.00011 -0.00003 0.00010 0.00011 -0.00011 -0.00010 0.00007 0.00005 -0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00123 0.00132 0.00116 -0.00004 -0.00007 -0.00006 -0.00005 -0.00019 -0.00004 -0.00019 0.00023 0.00026 0.00021 0.00021 0.00024 0.00019 0.00024 0.00027 0.00022 0.00010 0.00005 0.00007 0.00002 0.00033 0.00034 0.00036 0.00034 0.00035 0.00037 0.00039 0.00040 0.00042 -0.00010 0.00003 -0.00008 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00010 -0.00011 0.00001 0.00015 -0.00010 -0.00001 0.00000 -0.00002 -0.00003 -0.00006 0.00007 -0.00003 -0.00001 -0.00005 -0.00002 0.00008 -0.00001 -0.00008 -0.00009 -0.00008 0.00019 0.00013 -0.00003 -0.00010 0.00003 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00005 -0.00001 0.00000 0.00190 0.00200 0.00191 -0.00002 -0.00004 -0.00003 -0.00022 -0.00016 -0.00010 -0.00005 0.00099 0.00093 0.00093 0.00096 0.00090 0.00090 0.00087 0.00081 0.00081 0.00003 0.00010 0.00000 0.00008 0.00015 0.00012 0.00015 0.00014 0.00011 0.00014 0.00019 0.00016 0.00020 2.85768 2.86180 2.85697 2.85061 2.77608 2.77112 2.82509 2.85902 2.07345 2.83067 2.85014 2.07375 2.07138 2.07312 2.07208 2.07558 2.09998 2.10330 2.10724 2.10075 1.95450 1.99613 1.99348 2.11306 2.07079 2.01690 2.03644 1.97918 2.10513 2.07896 2.00664 2.00413 2.00284 2.08592 2.07640 2.02561 2.01249 2.00083 2.08417 2.08405 2.01801 1.86760 1.93481 1.92585 1.92203 1.92459 1.88932 1.87811 1.91616 1.93596 1.92334 1.91601 1.89445 3.08262 -1.10440 0.98847 3.09439 -1.09536 0.99834 -2.69264 -0.02365 0.00514 2.67414 2.86203 0.75770 -1.32620 1.65815 -0.44619 -2.53008 -1.05254 3.12631 1.04242 -2.63007 0.03295 0.04046 2.70348 -1.59780 2.59650 0.51083 -2.81125 1.38305 -0.70263 0.78302 -1.30586 2.89165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.004322 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.648771e-08 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 4 5 5 5 6 6 7 7 8 8 9 9 4 6 5 7 8 9 6 8 10 7 9 11 12 13 14 15 16 17 18 19 1.5123 1.5144 1.5119 1.5085 1.469 1.4664 1.495 1.5129 1.0972 1.4979 1.5082 1.0974 1.0961 1.0971 1.0965 1.0984 1.1113 1.113 1.1151 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 1 1 6 6 8 2 2 7 7 9 1 1 4 4 12 2 2 5 5 14 3 3 3 4 4 16 3 3 3 5 5 18 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 8 10 8 10 10 9 11 9 11 11 12 13 12 13 13 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 111.9906 114.3761 114.2178 121.0608 118.653 115.5602 116.6798 113.4002 120.6168 119.119 114.9679 114.8297 114.7547 119.5172 118.97 116.0542 115.3078 114.644 119.4192 119.4119 115.6129 106.9981 110.8584 110.3485 110.1221 110.272 108.2507 107.6057 109.7863 110.923 110.2019 109.7799 108.5439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 8 8 10 10 1 1 1 6 6 6 10 10 10 9 9 11 11 2 2 2 7 7 7 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 4 16 17 5 18 19 12 13 12 13 3 16 17 3 16 17 3 16 17 14 15 14 15 3 18 19 3 18 19 3 18 176.5124 -63.3919 56.5261 177.2967 -62.7569 57.2025 -154.2647 -1.3456 0.3006 153.2197 163.9257 43.3597 -76.039 94.9501 -25.6159 -145.0146 -60.3557 179.0783 59.6796 -150.6934 1.8822 2.3178 154.8933 -91.5556 148.7619 29.2597 -161.0808 79.2366 -40.2656 44.8528 -74.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.460478 0.000000 3.467812 3.373413 0.000000 1.420162 5.669595 2.389049 0.000000 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-0.19516 -0.14850 -0.03923 0.12001 0.19367 0.14413 0.16883 -0.03340 -0.25577 0.15709 -0.12880 0.05728 -0.81360 0.38329 -0.09126 0.15428 -0.42983 0.19203 0.73998 0.38045 0.09180 -0.44075 0.03857 -0.08193 0.28891 0.02384 -0.00441 0.01048 -0.00305 -0.00231 0.00054 0.00247 -0.00296 0.01568 0.00062 -0.00017 -0.00018 0.00056 -0.00012 0.00027 0.00421 -0.00054 0.00016 -0.00904 0.00309 -0.00241 -0.00761 0.00142 -0.01801 -0.00463 -0.04237 -0.00513 0.02002 0.00225 -0.03445 0.01829 -0.07880 0.04304 0.04299 0.00919 -0.02411 -0.09376 -0.04451 0.08713 -0.01622 0.04101 0.12918 -0.00259 -0.16133 -0.13563 0.08084 -0.01464 0.60078 -0.36736 -0.22192 -0.60935 -0.63319 -0.11784 0.23115 -0.34221 0.55225 0.27760 0.40620 0.60264 -0.61451 1.31281 0.81372 -0.32626 -0.76403 -0.16602 0.84064 0.30831 0.44017 -0.15750 -0.23456 -0.08434 -1.04722 -0.04526 -0.70781 0.46038 0.39819 0.36230 0.02257 -0.03663 0.80111 -0.73084 -0.57649 -0.25735 -0.17458 -0.35843 -0.27316 -0.11349 -0.00523 -0.34273 -1.40118 -0.29150 -0.37613 0.04235 0.25289 -1.46323 0.14552 -0.11145 1.79648 -0.66458 -0.10714 0.22390 1.00995 -0.03784 -1.42012 0.11110 0.00747 -0.02172 -0.33741 0.50693 -0.05744 -0.07812 0.07063 -0.09231 0.10347 0.04511 -0.07893 -0.04065 0.04693 0.00803 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 C 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 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 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 C 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 1.13259 0.85905 0.97190 0.93398 1.21422 1.00857 1.15043 0.38564 0.24454 0.35679 1.13259 0.85905 0.97182 0.93800 1.05495 1.11140 1.20586 0.27004 0.32614 0.38657 1.13229 0.85944 0.93948 0.89858 0.95410 1.24612 1.25241 0.13354 0.41647 0.42701 1.17428 0.81407 0.76764 0.48599 0.83855 0.90796 0.86856 0.06629 0.04652 0.09294 1.17430 0.81406 0.76854 0.48818 0.87640 0.82978 0.90577 0.00486 0.08798 0.13119 1.17428 0.81425 0.76748 0.57907 0.90652 0.86493 0.87086 0.15949 0.07925 0.14348 1.17426 0.81428 0.76384 0.57934 0.90322 0.82099 0.92600 0.10859 0.11240 0.16666 1.17434 0.81414 0.75173 0.59160 0.79543 0.90963 0.92470 0.01453 0.15622 0.17057 1.17433 0.81415 0.75201 0.58678 0.77189 0.93169 0.92641 0.00059 0.14214 0.15398 0.52532 0.23325 0.52017 0.22058 0.52055 0.26079 0.51816 0.24699 0.52003 0.25692 0.52064 0.26538 0.51690 0.26920 0.52263 0.28084 0.52079 0.29468 0.51663 0.26605 -1.4465 -2.4804 -1.6782 3.3258 -57.8184 -51.9496 -53.1630 7.2059 -2.4462 -2.1361 -3.5081 2.3607 1.1474 7.2059 -2.4462 -2.1361 -53.7160 2.5775 -1.0235 15.0299 -12.2383 -36.1128 -0.6696 1.4835 -1.5647 5.1869 -2165.3014 -214.7395 -119.5523 61.4497 -38.3262 -0.6061 5.8725 3.5634 3.7095 -384.4842 -363.6542 -56.4984 -21.1886 -0.7522 -4.8562 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.806107 0.000000 3.765253 3.286537 0.000000 1.512269 5.534952 2.397189 0.000000 6.153199 1.511885 2.400649 4.791614 0.000000 1.514381 6.028802 3.359831 1.494989 5.624920 0.000000 7.467846 1.508467 3.793900 6.182596 1.497902 6.943347 0.000000 2.542539 4.561595 1.469039 1.512930 3.734768 2.618761 5.003301 0.000000 4.957566 2.570653 1.466433 3.731404 1.508231 4.685583 2.611445 2.433482 0.000000 2.202759 5.872867 2.722842 1.097218 4.974512 2.238742 6.442142 2.219302 4.087006 0.000000 6.301004 2.192687 2.608451 4.836148 1.097381 5.730086 2.246721 4.034367 2.208229 4.782478 0.000000 2.211100 6.648755 4.109965 2.247494 6.290300 1.096132 7.650576 3.569936 5.515559 2.561177 6.246832 0.000000 2.210932 5.708025 3.481379 2.242160 5.541966 1.097055 6.718308 2.827129 4.621752 3.164394 5.818468 1.860477 0.000000 8.390917 2.211776 4.648227 7.040852 2.249352 7.832783 1.096509 5.936630 3.553173 7.183203 2.570810 8.467465 7.663195 0.000000 7.654688 2.205356 4.190799 6.500988 2.250776 7.255604 1.098357 5.172507 2.826329 6.885934 3.179200 8.068936 6.941206 1.857413 0.000000 2.691364 4.633238 2.134365 2.163482 4.084768 2.725714 5.151739 1.111265 2.736601 3.121595 4.615401 3.798588 2.525401 6.178960 5.142487 0.000000 2.942388 5.131006 2.129324 2.166718 4.073964 3.471236 5.267189 1.113024 2.675356 2.579278 4.354495 4.387198 3.796631 6.160239 5.341436 1.802343 0.000000 5.213876 3.457402 2.121546 4.059302 2.163280 5.237575 3.050955 2.716452 1.115100 4.285301 2.663299 6.090412 5.312018 3.860095 3.122079 3.153577 2.478993 0.000000 5.091610 2.650262 2.133208 4.089416 2.155313 4.823292 2.776021 2.688204 1.111676 4.683974 3.100320 5.752088 4.525267 3.850552 2.627015 2.517812 3.004476 1.807693 0.000000 5.8517547 0.5535850 0.5292015 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2597 LenP2D= 9235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.484118850618 -459.510602642192 -0.026483791574 -459.573946944714 -0.063344302522 -459.580636229604 -0.006689284890 -459.583590477730 -0.002954248126 -459.583722952449 -0.000132474719 -459.583725816882 -0.000002864433 -459.583744707565 -0.000018890683 -459.583744725328 -0.000000017763 -459.583744751030 -0.000000025702 -459.583744756474 -0.000000005444 -459.583744757627 -0.000000001153 -459.583744757647 -0.000000000020 -459.583744757650 -0.000000000003 -459.583744758 14 4.584700315122e+02 -1.969618001570e+03 6.049853649917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19646437. IVT= 56428 IEndB= 56428 NGot= 2818572288 MDV= 2799877296 LenX= 2799877296 LenY= 2799864755 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.69089840e-01 -9.75868938e-01 -6.60253269e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.055481306 -0.009342766 0.044459941 -0.011798989 0.062636500 0.032444241 -0.001593628 0.021640582 -0.021965285 -0.039942625 -0.014303147 -0.013478576 0.027388357 -0.029635032 -0.008441638 -0.017889862 0.023188278 -0.019200387 -0.013504458 -0.029053612 -0.011610773 0.013037117 -0.002323062 -0.002007845 -0.014357766 -0.006894958 -0.008234406 0.009989844 -0.005937211 -0.007783226 0.004041182 0.008713094 -0.009054585 0.008318257 0.003751309 -0.006143685 -0.006066622 0.004856551 0.006186200 -0.008769675 0.003556960 -0.005665692 -0.002584151 -0.006198490 0.009796527 0.004765198 0.000854980 0.009914224 -0.000913815 -0.012598096 0.000529707 -0.000445737 -0.014012688 0.000513245 -0.005153933 0.001100809 0.009742014 0.062636500 0.018369421 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.606728933787 -459.606759981724 -0.000031047937 -459.606759856448 0.000000125276 -459.606760279062 -0.000000422614 -459.606760334458 -0.000000055396 -459.606760346153 -0.000000011694 -459.606760346328 -0.000000000176 -459.606760346353 -0.000000000025 -459.606760346343 0.000000000009 -459.606760346 9 4.575569480684e+02 -1.943875088161e+03 5.928089102899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19643622. IVT= 56428 IEndB= 56428 NGot= 2818572288 MDV= 2799877296 LenX= 2799877296 LenY= 2799864755 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= 6105 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 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 -18.776659 -18.776637 -18.774388 -9.963605 -9.960273 -9.960101 -9.957269 -9.956177 -9.950663 -0.967695 -0.964041 -0.942161 -0.705163 -0.648583 -0.605903 -0.598234 -0.544820 -0.536673 -0.466366 -0.462134 -0.439004 -0.432753 -0.412975 -0.410840 -0.372296 -0.359726 -0.338362 -0.332369 -0.328512 -0.287362 -0.280171 -0.273658 -0.221567 -0.216838 -0.214514 0.003178 0.026148 0.030752 0.042055 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-1.25564 0.64456 -0.03989 -0.53710 -0.62818 -0.70753 -0.40959 -0.14898 0.49555 -0.47479 0.05346 0.68739 -0.07435 0.13979 -0.79315 0.42069 0.06751 -0.04718 0.00811 0.15790 0.98715 1.11669 -0.39487 0.01369 -0.44467 -0.09465 -0.00131 -0.30301 0.49451 -1.53066 0.20407 -0.19791 -0.03696 0.27598 -1.15630 0.64806 0.74181 -1.45194 -0.70660 -0.24907 -0.63443 -0.78884 0.43159 -1.76529 -0.07432 0.27974 0.22410 -0.36589 0.04512 0.11233 -0.07011 0.07875 -0.08506 0.07438 0.06439 -0.08791 -0.04327 0.02113 0.01907 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 C 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 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 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 C 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 1.13277 0.85893 0.97992 0.96394 1.05723 0.98098 1.25944 0.34757 0.28352 0.44074 1.13277 0.85892 0.98124 0.96251 1.05568 0.95061 1.29123 0.31390 0.29251 0.45011 1.13241 0.85935 0.94545 0.92062 0.92992 1.26838 1.20710 0.15895 0.42796 0.42431 1.17443 0.81404 0.76674 0.51688 0.76839 0.88204 0.91119 0.02128 0.04906 0.13282 1.17442 0.81406 0.76600 0.51616 0.88396 0.74170 0.94010 0.00350 0.06733 0.14259 1.17442 0.81424 0.76787 0.59563 0.85230 0.80081 0.93821 0.14086 0.06254 0.19945 1.17439 0.81428 0.76345 0.60467 0.89482 0.74293 0.96048 0.11555 0.10056 0.18913 1.17442 0.81416 0.75066 0.61181 0.76308 0.93180 0.89795 0.01212 0.17404 0.14460 1.17441 0.81419 0.74963 0.60411 0.76544 0.91742 0.91396 0.01030 0.14998 0.14582 0.51556 0.23939 0.51307 0.23567 0.51368 0.26040 0.51309 0.26411 0.51316 0.26095 0.51320 0.27244 0.51201 0.28588 0.51266 0.28625 0.51010 0.30148 0.51044 0.28437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.305040 -0.289478 -0.274460 -0.036849 -0.049809 -0.346314 -0.360256 -0.274636 -0.245250 0.245056 0.251259 0.225912 0.222801 0.225891 0.214361 0.202105 0.201089 0.188421 0.205198 0.00000 -7.89530319e-01 -8.45204322e-01 -5.77117629e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0068 -2.1483 -0.1467 2.9434 -58.8217 -53.8347 -51.0561 12.6916 -2.7900 0.1194 -4.2509 0.7362 3.5147 12.6916 -2.7900 0.1194 -81.6147 5.8099 12.0478 17.5012 2.5435 -14.4438 -1.5798 3.6017 5.3163 2.1640 -2363.8797 -216.5120 -114.7874 126.8263 -55.1693 -0.2062 5.8122 -19.0456 6.2458 -424.6519 -371.9028 -58.1520 -2.0169 -9.8724 -0.8639 0 -459.6067603 6.806E-9 1.257E-5 -3.1604297,0.5473224,2.6131074,9.43588,-2.0743229,0.0887747 C01 [X(C6H10O3)] -0.7895303 -0.8452043 -0.0577118 @ -0.000027255 0.000005063 -0.000016184 0.000006574 -0.000037491 -0.000008921 -0.000015697 -0.000026264 -0.000013053 0.000021340 0.000007317 0.000024536 0.000010828 0.000019464 -0.000000210 0.000004639 -0.000003346 0.000005036 -0.000028693 0.000003265 0.000020811 0.000009198 0.000011065 0.000003958 0.000013059 0.000027846 0.000015955 0.000006289 0.000008123 -0.000006457 -0.000009807 0.000001436 -0.000001616 0.000001193 -0.000002690 -0.000002940 -0.000003085 -0.000000514 -0.000000983 0.000010996 0.000003641 -0.000009791 0.000012476 0.000000806 0.000002485 -0.000006488 -0.000007353 0.000003195 -0.000001356 -0.000001295 -0.000011149 -0.000002762 -0.000004337 -0.000005689 -0.000001450 -0.000004739 0.000001019 120.0624 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000016704 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24758.inp" -scrdir="/scratch/" chk=000016704-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 000016704 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000103 0.000035 0.013905 0.005056 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.035873e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 433.9024601366 110 256 110 35 35 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.806106 0.000000 3.765253 3.286536 0.000000 1.512269 5.534951 2.397188 0.000000 6.153198 1.511885 2.400649 4.791613 0.000000 1.514381 6.028801 3.359831 1.494989 5.624920 0.000000 7.467846 1.508468 3.793901 6.182596 1.497902 6.943348 0.000000 2.542539 4.561595 1.469039 1.512929 3.734768 2.618760 5.003302 0.000000 4.957566 2.570652 1.466433 3.731403 1.508230 4.685583 2.611445 2.433483 0.000000 2.202759 5.872866 2.722842 1.097218 4.974511 2.238742 6.442142 2.219302 4.087006 0.000000 6.301004 2.192687 2.608451 4.836148 1.097381 5.730086 2.246721 4.034368 2.208229 4.782478 0.000000 2.211100 6.648754 4.109965 2.247495 6.290301 1.096132 7.650577 3.569935 5.515559 2.561178 6.246832 0.000000 2.210932 5.708025 3.481379 2.242160 5.541966 1.097055 6.718308 2.827129 4.621752 3.164394 5.818468 1.860477 0.000000 8.390917 2.211776 4.648227 7.040852 2.249352 7.832783 1.096509 5.936631 3.553173 7.183203 2.570810 8.467466 7.663195 0.000000 7.654687 2.205356 4.190799 6.500988 2.250776 7.255604 1.098357 5.172508 2.826328 6.885933 3.179200 8.068937 6.941206 1.857413 0.000000 2.691363 4.633239 2.134366 2.163481 4.084768 2.725713 5.151740 1.111265 2.736602 3.121594 4.615401 3.798587 2.525402 6.178960 5.142487 0.000000 2.942388 5.131006 2.129325 2.166717 4.073964 3.471235 5.267190 1.113024 2.675356 2.579277 4.354495 4.387198 3.796632 6.160239 5.341436 1.802343 0.000000 5.213876 3.457401 2.121546 4.059301 2.163279 5.237575 3.050955 2.716453 1.115100 4.285302 2.663299 6.090412 5.312018 3.860094 3.122079 3.153577 2.478994 0.000000 5.091610 2.650262 2.133209 4.089416 2.155314 4.823292 2.776022 2.688204 1.111676 4.683974 3.100321 5.752088 4.525267 3.850552 2.627016 2.517813 3.004476 1.807693 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:8,9,6,7,4,5,3,1,2/E:(1,2)(3,4)(5,6)(8,9)/rA:19OOOCCCCCCHHHHHHHHHH/rB:;;s1;s2;s1s4;s2s5;s3s4;s3s5;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 5.8517546 0.5535850 0.5292015 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= 2775 NPrTT= 14080 LenC2= 2597 LenP2D= 9235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 4.09D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.515837877651 -459.531859919355 -0.016022041704 -459.591257345154 -0.059397425799 -459.600029227646 -0.008771882493 -459.606223921339 -0.006194693693 -459.606700216208 -0.000476294869 -459.606704761936 -0.000004545728 -459.606761498996 -0.000056737060 -459.606761383911 0.000000115086 -459.606761564536 -0.000000180625 -459.606761568363 -0.000000003827 -459.606761571248 -0.000000002885 -459.606761571303 -0.000000000055 -459.606761571292 0.000000000011 -459.606761571 14 4.575569268403e+02 -1.943875045150e+03 5.928088966013e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19643806. IVT= 56612 IEndB= 56612 NGot= 2818572288 MDV= 2799877112 LenX= 2799877112 LenY= 2799864571 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19636539. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.37D-15 1.67D-09 XBig12= 7.97D+01 3.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 2.81D+01 1.08D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 1.73D-01 8.33D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 6.25D-05 8.50D-04. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 2.38D-09 4.37D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 9.40D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.256 -4.077 64.689 -0.971 -0.826 58.400 129.072 -2.273 115.391 0.713 -3.202 96.185 (Enter /mnt/data/applications/G09/g09/l716.exe) PT285.400S 2017-04-22T22:49:33.000+02:00 -18.77666 -18.77664 -18.77438 -9.96361 -9.96027 -9.96010 -9.95727 -9.95618 -9.95067 -0.96770 -0.96404 -0.94216 -0.70516 -0.64858 -0.60590 -0.59823 -0.54482 -0.53667 -0.46637 -0.46213 -0.43900 -0.43275 -0.41297 -0.41084 -0.37230 -0.35973 -0.33836 -0.33237 -0.32851 -0.28736 -0.28017 -0.27366 -0.22157 -0.21684 -0.21451 0.00318 0.02615 0.03075 0.04206 0.07447 0.08946 0.10030 0.10092 0.10429 0.12125 0.12916 0.14993 0.15299 0.15954 0.17496 0.18651 0.20649 0.22195 0.24004 0.25805 0.27459 0.28149 0.28819 0.29954 0.31542 0.32161 0.32369 0.33616 0.34349 0.35315 0.36742 0.37644 0.39113 0.41627 0.42063 0.44207 0.45472 0.48724 0.56114 0.65015 0.70471 0.74134 0.77661 0.79408 0.81742 0.84673 0.85532 0.87242 0.88508 0.91185 0.93645 0.96300 0.99748 1.02393 1.03444 1.10315 1.12346 1.12994 1.13428 1.16838 1.23783 1.25961 1.32356 1.58258 1.60070 1.74039 22.37541 22.42625 22.52835 22.55638 22.58816 22.61825 41.46660 41.47002 41.52133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.305053 -0.289462 -0.274459 -0.036751 -0.049868 -0.346372 -0.360258 -0.274753 -0.245203 0.245042 0.251259 0.225921 0.222826 0.225888 0.214366 0.202138 0.201122 0.188416 0.205199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.305053 -0.289462 -0.274459 0.208291 0.201392 0.102375 0.079997 0.128507 0.148413 0.00000 7.96847161e-01 -8.29028052e-01 1.36974871e-01 9.42558724e+01 -4.07718361e+00 6.46893887e+01 -9.71014608e-01 -8.26250912e-01 5.84003308e+01 -3.7955 -0.0006 -0.0006 0.0005 6.4401 8.3592 38.9047 45.7710 87.4100 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 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 38.8396 45.7667 87.4064 99.8309 133.5290 223.5900 273.9052 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