Gaussian 09 GINC-KIMIK2080 CBGUSER 000069411 EM64L-G09RevD.01 3-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 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26282.inp" -scrdir="/scratch/" chk=000069411.chk nprocshared=4 mem=3GB #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 000069411 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 6 7 8 10 9 11 10 11 8 14 15 9 16 17 18 19 20 21 12 13 22 23 24 25 26 27 1.4225 1.4208 1.4312 1.3635 1.4223 1.3672 1.2236 1.2236 1.5166 1.0955 1.0961 1.5166 1.0955 1.0962 1.0954 1.0962 1.0955 1.0963 1.4987 1.4987 1.0929 1.0929 1.0938 1.0929 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 8 9 1 1 1 8 8 14 1 1 1 9 9 16 2 2 2 6 6 18 3 3 3 7 7 20 2 2 4 3 3 5 10 10 10 22 22 23 11 11 11 25 25 26 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 12 12 5 13 13 22 23 24 23 24 24 25 26 27 26 27 27 111.4907 115.4393 115.779 109.0412 109.903 108.8696 109.8815 109.7221 109.4056 109.0399 109.9349 108.915 109.8579 109.7094 109.3667 109.0415 109.6242 108.5904 109.9712 109.788 109.801 109.0498 109.7919 108.7581 109.871 109.7001 109.6498 126.416 109.5294 124.0546 126.0825 109.8635 124.054 109.8352 109.8349 109.3574 110.6562 108.5515 108.5715 109.8117 109.8102 109.3755 110.649 108.5725 108.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 10 10 10 8 8 11 11 11 9 9 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 2 4 4 4 3 3 3 5 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 14 15 9 16 17 6 18 19 4 12 7 20 21 5 13 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 25 26 27 25 26 27 179.998 -59.4999 60.3132 179.9981 -59.5101 60.3025 179.997 -59.5612 60.3971 -0.0008 179.9737 -179.9943 -59.5678 60.4085 -0.0095 179.9773 -60.8766 178.8952 57.9784 178.6081 58.3799 -62.537 58.279 -61.9493 177.1339 -60.877 178.7451 58.1349 178.5838 58.206 -62.4043 58.3254 -62.0524 177.3373 60.8221 -61.1005 179.8487 -119.2027 118.8747 -0.1761 60.8096 -61.0728 179.8587 -119.2033 118.9143 -0.1542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5008 LenP2D= 16435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00048 0.00268 0.00347 0.00546 0.00783 0.01177 0.01399 0.01593 0.02149 0.03635 0.04235 0.05355 0.05421 0.05453 0.05529 0.05773 0.05826 0.05986 0.06051 0.06619 0.07313 0.07384 0.07601 0.10859 0.11100 0.11216 0.11251 0.12654 0.13611 0.13622 0.13636 0.15410 0.15683 0.16000 0.16001 0.16518 0.16562 0.20934 0.21967 0.22000 0.22052 0.23371 0.24169 0.24834 0.24997 0.25001 0.25135 0.26717 0.29788 0.30699 0.31711 0.32514 0.33812 0.34095 0.34103 0.34109 0.34161 0.34182 0.34187 0.34247 0.34364 0.34379 0.34483 0.34510 0.34566 0.34915 0.37230 0.40232 0.41408 0.42228 0.48109 0.51900 0.86518 0.93796 RFO step: Lambda=-8.09877538D-09. 1 2 3 0.01959678 0.00042107 0.00000012 0.00040832 0.00000329 0.00000329 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.76632 2.76628 2.81444 2.64574 2.81442 2.64572 2.36615 2.36613 2.86799 2.10409 2.10140 2.86803 2.10408 2.10141 2.08876 2.08593 2.08880 2.08589 2.85885 2.85887 2.08896 2.08079 2.07926 2.08896 2.08078 2.07926 1.96306 2.01825 2.01839 1.88604 1.92021 1.93720 1.90595 1.92192 1.89245 1.88599 1.92030 1.93717 1.90594 1.92194 1.89243 1.87726 1.89678 1.90857 1.94509 1.93742 1.89804 1.87720 1.89654 1.90880 1.94488 1.93765 1.89808 2.14351 1.93123 2.20825 2.14355 1.93122 2.20822 1.90635 1.93846 1.91411 1.88157 1.89154 1.93081 1.90634 1.93847 1.91409 1.88163 1.89150 1.93081 3.06818 -1.13552 0.95912 3.06831 -1.13537 0.95927 3.08841 -1.08674 0.98284 0.03666 -3.08484 3.07847 -1.09710 0.97252 0.03731 -3.08425 -1.34336 2.86247 0.74393 2.85132 0.77396 -1.34458 0.77519 -1.30216 2.86248 -1.34350 2.86277 0.74416 2.85110 0.77419 -1.34442 0.77500 -1.30192 2.86266 1.48748 -0.58555 -2.72512 -1.63310 2.57706 0.43750 1.48830 -0.58480 -2.72436 -1.63234 2.57775 0.43819 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -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 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00013 0.00000 -0.00014 0.00001 -0.00012 -0.00012 0.00012 0.00000 0.00003 0.00012 0.00000 0.00004 0.00003 0.00001 0.00002 0.00002 0.00016 0.00015 -0.00032 0.00044 -0.00014 -0.00032 0.00044 -0.00014 0.00008 0.00019 0.00019 -0.00004 0.00004 0.00007 0.00002 -0.00009 0.00000 -0.00004 0.00003 0.00008 0.00002 -0.00010 0.00000 -0.00003 0.00007 0.00002 -0.00003 -0.00009 0.00006 -0.00001 0.00012 -0.00002 -0.00001 -0.00013 0.00005 0.00004 -0.00047 0.00045 0.00004 -0.00047 0.00045 0.00123 -0.00126 -0.00011 -0.00071 0.00228 -0.00136 0.00123 -0.00126 -0.00010 -0.00072 0.00228 -0.00136 -0.00029 -0.00026 -0.00019 -0.00037 -0.00035 -0.00027 -0.00004 -0.00005 0.00008 -0.00102 -0.00271 0.00137 0.00143 0.00155 -0.00115 -0.00286 0.00016 0.00010 0.00011 0.00012 0.00007 0.00008 0.00016 0.00011 0.00011 0.00018 0.00005 0.00008 0.00016 0.00002 0.00005 0.00020 0.00006 0.00009 -0.04182 -0.04095 -0.03834 -0.04358 -0.04271 -0.04010 -0.04186 -0.04098 -0.03838 -0.04365 -0.04276 -0.04016 -0.00004 -0.00004 0.00005 0.00006 0.00005 0.00006 0.00002 0.00002 -0.00006 0.00002 -0.00001 -0.00007 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 0.00002 0.00003 -0.00008 0.00002 0.00004 -0.00008 -0.00002 -0.00005 -0.00007 0.00006 0.00000 -0.00002 -0.00003 0.00002 -0.00003 0.00006 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00015 0.00015 -0.00001 -0.00015 0.00016 -0.00001 -0.00002 0.00000 -0.00033 0.00024 0.00012 0.00000 -0.00002 0.00000 -0.00033 0.00024 0.00012 -0.00027 -0.00027 -0.00032 -0.00048 -0.00048 -0.00053 -0.00009 -0.00015 -0.00017 0.00017 0.00026 0.00098 0.00096 0.00094 0.00019 0.00027 -0.00001 0.00005 0.00007 -0.00002 0.00003 0.00005 0.00002 0.00007 0.00010 0.00002 0.00004 0.00006 0.00001 0.00003 0.00005 0.00005 0.00007 0.00009 -0.00341 -0.00298 -0.00312 -0.00332 -0.00289 -0.00303 -0.00345 -0.00303 -0.00317 -0.00337 -0.00295 -0.00308 -0.00009 -0.00008 -0.00009 0.00006 -0.00009 0.00007 -0.00010 -0.00010 0.00006 0.00001 0.00002 0.00005 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00009 0.00008 -0.00030 0.00048 -0.00022 -0.00030 0.00048 -0.00022 0.00006 0.00014 0.00012 0.00001 0.00004 0.00005 -0.00001 -0.00007 -0.00003 0.00002 0.00002 0.00006 -0.00001 -0.00007 -0.00002 -0.00003 0.00005 0.00006 -0.00007 -0.00005 0.00004 -0.00002 0.00011 0.00000 -0.00002 -0.00011 0.00003 0.00004 -0.00062 0.00061 0.00004 -0.00062 0.00061 0.00123 -0.00128 -0.00009 -0.00104 0.00253 -0.00123 0.00123 -0.00127 -0.00009 -0.00105 0.00253 -0.00123 -0.00055 -0.00053 -0.00051 -0.00085 -0.00083 -0.00081 -0.00013 -0.00021 -0.00009 -0.00084 -0.00245 0.00235 0.00239 0.00249 -0.00096 -0.00259 0.00015 0.00015 0.00018 0.00010 0.00010 0.00013 0.00018 0.00018 0.00021 0.00020 0.00009 0.00014 0.00017 0.00005 0.00011 0.00025 0.00013 0.00018 -0.04522 -0.04394 -0.04147 -0.04689 -0.04561 -0.04314 -0.04531 -0.04402 -0.04155 -0.04701 -0.04571 -0.04325 2.76623 2.76620 2.81435 2.64580 2.81433 2.64579 2.36605 2.36604 2.86805 2.10410 2.10142 2.86808 2.10410 2.10143 2.08878 2.08592 2.08881 2.08590 2.85894 2.85895 2.08866 2.08127 2.07904 2.08866 2.08126 2.07904 1.96312 2.01839 2.01851 1.88606 1.92024 1.93725 1.90594 1.92185 1.89242 1.88602 1.92031 1.93723 1.90594 1.92187 1.89240 1.87723 1.89683 1.90864 1.94502 1.93737 1.89808 1.87719 1.89666 1.90881 1.94486 1.93754 1.89811 2.14355 1.93061 2.20886 2.14359 1.93060 2.20883 1.90758 1.93718 1.91401 1.88053 1.89406 1.92958 1.90757 1.93719 1.91400 1.88058 1.89403 1.92958 3.06762 -1.13605 0.95861 3.06746 -1.13620 0.95847 3.08828 -1.08694 0.98276 0.03581 -3.08729 3.08082 -1.09471 0.97501 0.03635 -3.08684 -1.34321 2.86261 0.74411 2.85142 0.77406 -1.34445 0.77537 -1.30198 2.86269 -1.34330 2.86286 0.74430 2.85127 0.77424 -1.34431 0.77524 -1.30178 2.86284 1.44225 -0.62948 -2.76658 -1.67999 2.53146 0.39436 1.44299 -0.62881 -2.76591 -1.67935 2.53203 0.39494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.082470 0.019601 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -8.471219e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 6 7 8 10 9 11 10 11 8 14 15 9 16 17 18 19 20 21 12 13 22 23 24 25 26 27 1.4639 1.4639 1.4893 1.4001 1.4893 1.4001 1.2521 1.2521 1.5177 1.1134 1.112 1.5177 1.1134 1.112 1.1053 1.1038 1.1053 1.1038 1.5128 1.5128 1.1054 1.1011 1.1003 1.1054 1.1011 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 8 9 1 1 1 8 8 14 1 1 1 9 9 16 2 2 2 6 6 18 3 3 3 7 7 20 2 2 4 3 3 5 10 10 10 22 22 23 11 11 11 25 25 26 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 10 11 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 4 12 12 5 13 13 22 23 24 23 24 24 25 26 27 26 27 27 112.4748 115.6374 115.6453 108.0624 110.0197 110.9935 109.2027 110.1177 108.4297 108.0595 110.0249 110.9917 109.2025 110.1189 108.4281 107.5591 108.6772 109.3533 111.4456 111.0058 108.7498 107.5557 108.664 109.3663 111.4333 111.0193 108.7521 122.8138 110.6513 126.5236 122.8163 110.6508 126.5217 109.226 111.0654 109.6702 107.806 108.3771 110.6273 109.2254 111.066 109.6692 107.8096 108.3748 110.627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 7 7 7 6 6 6 10 10 10 8 8 11 11 11 9 9 1 1 1 14 14 14 15 15 15 1 1 1 16 16 16 17 17 17 2 2 2 4 4 4 3 3 3 5 5 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 6 6 6 7 7 7 8 8 8 10 10 9 9 9 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 8 14 15 9 16 17 6 18 19 4 12 7 20 21 5 13 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 22 23 24 22 23 24 25 26 27 25 26 175.7936 -65.0605 54.9534 175.8012 -65.0518 54.9624 176.9529 -62.2653 56.3129 2.1003 -176.7481 176.3833 -62.8592 55.7216 2.1378 -176.7143 -76.9691 164.0072 42.6238 163.3684 44.3447 -77.0387 44.4151 -74.6085 164.0081 -76.9772 164.0246 42.6373 163.3559 44.3577 -77.0296 44.404 -74.5943 164.0185 85.2261 -33.5494 -156.1377 -93.5696 147.6549 25.0667 85.2734 -33.5065 -156.0941 -93.5261 147.694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 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0.01342 0.24965 0.06227 0.38282 0.04026 -0.40831 -0.14045 0.57215 0.69490 -0.12806 0.15216 0.15707 -0.25658 0.01520 0.10475 0.22222 0.01188 0.10150 0.17552 -0.38944 -0.29514 0.07158 0.09905 0.05558 -0.03390 -0.21417 0.21618 -0.23403 -0.48777 -0.44936 0.25817 0.31115 -0.31867 -0.01624 -0.05906 -0.14813 0.12609 0.07649 -0.21505 -0.23976 0.15252 -0.71503 -1.16544 -0.63515 0.30767 0.38090 -0.03610 -0.54681 -0.23846 0.40657 0.14895 -0.30995 0.08997 0.00390 0.45045 -0.49581 1.51017 -1.43318 0.05480 -0.02557 0.27664 0.08365 -0.10167 0.40194 -0.32117 0.01651 -0.25746 -0.08766 0.03653 0.02401 -0.01659 -0.05544 -0.04473 -0.01014 -0.00804 0.01904 -0.05818 -0.09853 0.07129 0.00583 -0.00853 -0.03668 -0.00349 0.00032 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85944 0.93995 0.90186 0.99727 1.13527 1.31940 0.15691 0.36536 0.42778 1.13233 0.85932 0.95155 0.86824 1.15693 1.12594 1.17216 0.31040 0.28273 0.35010 1.13232 0.85934 0.95074 0.86680 1.15745 1.12658 1.17442 0.31131 0.28184 0.34825 1.13249 0.85920 0.97528 0.84195 1.11411 1.16061 1.12300 0.36130 0.40844 0.25743 1.13249 0.85920 0.97538 0.84208 1.11410 1.16026 1.12314 0.36103 0.40808 0.25714 1.17432 0.81414 0.74763 0.58775 0.80305 0.87296 0.95234 0.02187 0.11486 0.16621 1.17432 0.81414 0.74764 0.58709 0.80351 0.87326 0.95224 0.02186 0.11503 0.16649 1.17430 0.81417 0.74809 0.59641 0.93619 0.88076 0.81391 0.12364 0.10835 0.08533 1.17429 0.81418 0.74803 0.59370 0.93657 0.88193 0.81673 0.12372 0.10788 0.08466 1.17458 0.81406 0.81261 0.18419 0.77184 0.78936 0.90938 0.10654 0.10541 0.05681 1.17458 0.81405 0.81265 0.18636 0.77074 0.78830 0.90905 0.10689 0.10583 0.05610 1.17413 0.81429 0.72868 0.70183 0.94770 0.92275 0.89399 0.21482 0.19428 0.17012 1.17413 0.81430 0.72872 0.70186 0.94792 0.92278 0.89380 0.21445 0.19391 0.16974 0.51948 0.29073 0.51963 0.28253 0.51962 0.29109 0.51970 0.28297 0.51526 0.26558 0.51358 0.24418 0.51543 0.26640 0.51373 0.24500 0.50751 0.24193 0.50826 0.24855 0.50851 0.24916 0.50746 0.24176 0.50821 0.24841 0.50843 0.24878 -0.0271 -3.0986 0.0220 3.0988 -92.6832 -67.5172 -77.5260 -0.1158 -16.2800 0.0029 -13.4411 11.7249 1.7161 -0.1158 -16.2800 0.0029 -0.8525 -3.4730 0.0768 -0.0710 -26.6171 0.1925 -0.1094 -4.2293 0.0777 -31.5222 -4923.0922 -760.4920 -413.2578 -1.7773 -380.4305 -0.5255 0.0095 13.4118 -0.0015 -828.2992 -849.8864 -194.8820 0.2175 -10.9425 -0.2551 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987074 0.000000 2.987056 5.866240 0.000000 4.810079 2.329795 7.375187 0.000000 4.803465 7.363851 2.329807 8.822045 0.000000 1.463872 2.425965 4.252635 4.226079 6.230351 0.000000 1.463852 4.252595 2.425920 6.235928 4.225954 2.433956 0.000000 2.413285 1.489337 5.196266 2.738782 7.025810 1.517677 3.744969 0.000000 2.413241 5.196138 1.489327 7.035437 2.738999 3.744967 1.517697 4.820427 0.000000 4.223806 1.400064 6.941919 1.252112 8.294573 3.721859 5.565436 2.445955 6.373430 0.000000 4.219434 6.935073 1.400056 8.299586 1.252103 5.561765 3.721598 6.367390 2.446046 7.893763 0.000000 5.125041 2.396426 7.764209 2.472083 8.820493 4.806948 6.322522 3.774712 6.999719 1.512838 8.618747 0.000000 5.121196 7.757989 2.396421 8.826616 2.472065 6.318898 4.806402 6.993989 3.774747 8.619537 1.512849 9.492238 0.000000 2.121001 3.380373 4.308476 4.853738 6.500460 1.113434 2.741002 2.157473 4.082392 4.565721 5.667587 5.775481 6.233569 0.000000 2.132109 2.551166 4.887558 4.627176 6.748546 1.112014 2.675840 2.168149 4.096429 3.916404 6.208515 4.769481 7.114908 1.805318 0.000000 2.121048 4.308476 3.380308 6.503877 4.855120 2.741003 1.113433 4.082380 2.157487 5.670013 4.566358 6.236351 5.775638 3.200342 2.511321 0.000000 2.132071 4.887581 2.551051 6.752402 4.630413 2.675875 1.112017 4.096465 2.168184 6.211066 3.918276 7.117563 4.770426 2.511358 2.968705 1.805301 0.000000 3.375203 2.119957 6.084046 2.720515 8.029595 2.179852 4.588130 1.105326 5.779153 2.730835 7.297312 4.130948 7.820523 2.419061 2.624536 4.874567 4.754367 0.000000 2.547952 2.127475 4.902682 2.673854 6.657487 2.173200 3.976322 1.103825 4.788190 2.697342 5.942072 4.080943 6.406853 2.622576 3.080859 4.548549 4.327218 1.795699 0.000000 3.375125 6.083948 2.119793 8.038466 2.728553 4.588032 2.179731 5.779101 1.105346 7.302929 2.735207 7.826150 4.133735 4.874425 4.754228 2.418957 2.624317 6.705245 5.839950 0.000000 2.548209 4.902773 2.127616 6.669524 2.666653 3.976566 2.173372 4.788465 1.103805 5.949754 2.693489 6.414080 4.078711 4.548784 4.327394 2.622696 3.081006 5.840249 4.684714 1.795724 0.000000 5.133665 2.863231 7.492154 3.017924 8.286962 5.128898 6.296621 4.195392 6.739314 2.147567 8.196634 1.105432 9.092815 6.149878 5.191505 6.262280 7.190481 4.762875 4.300910 7.556158 6.012525 0.000000 5.117152 2.509945 7.837785 3.295141 8.899765 4.743028 6.142936 3.980168 6.902290 2.167626 8.755689 1.101107 9.752088 5.750264 4.455710 5.867053 6.952476 4.336149 4.523197 7.619925 6.362890 1.782932 0.000000 6.146303 3.304932 8.792414 2.665666 9.850426 5.726854 7.381376 4.564679 8.078013 2.149404 9.632539 1.100297 10.445169 6.627221 5.694119 7.305278 8.137814 4.725915 4.823936 8.919925 7.489541 1.788731 1.810170 0.000000 5.126560 7.482065 2.863612 8.290100 3.017634 6.288165 5.125746 6.728564 4.195502 8.194338 2.147569 9.090534 1.105433 6.253675 7.183258 6.147637 5.188545 7.544649 6.000315 4.766192 4.300336 8.656550 9.467129 9.983099 0.000000 5.117241 7.837327 2.509728 8.911237 3.295245 6.143807 4.743945 6.902523 3.980100 8.761895 2.167639 9.757177 1.101103 5.868649 6.953536 5.751254 4.457704 7.620481 6.362415 4.336382 4.522044 9.474341 9.994476 10.703463 1.782970 0.000000 6.142267 8.784713 3.304795 9.854662 2.665737 7.378117 5.727237 8.071547 4.564723 9.631355 2.149403 10.442768 1.100299 7.303670 8.135868 6.628542 5.697134 8.913912 7.480933 4.729660 4.820113 9.982504 10.696151 11.398886 1.788708 1.810165 0.000000 1.4421916 0.2314025 0.2256220 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 4931 LenP2D= 16057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.191511536662 -688.289717113670 -0.098205577008 -688.367569616422 -0.077852502752 -687.893950413953 0.473619202469 -688.469777319052 -0.575826905099 -688.508847770583 -0.039070451531 -688.509963638097 -0.001115867514 -688.510005036127 -0.000041398029 -688.510012071384 -0.000007035257 -688.510119869639 -0.000107798255 -688.510119322922 0.000000546717 -688.510120054500 -0.000000731578 -688.510120054114 0.000000000386 -688.510120056188 -0.000000002074 -688.510120056235 -0.000000000048 -688.510120056240 -0.000000000005 -688.510120056 16 6.864126677152e+02 -3.215527095001e+03 1.039785176559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06570888e-02 -1.21908788e+00 8.63965178e-03 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 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000860557 0.027349997 0.000349651 -0.007023072 -0.004841588 -0.017810688 0.003677416 0.000223788 0.022762297 0.015200105 -0.002993929 0.042337716 -0.015291307 -0.002762640 -0.041970369 0.014143220 0.002783900 -0.002604005 -0.014630212 0.001892060 0.002102727 -0.015045831 -0.013536530 0.017793197 0.015842977 -0.015738477 -0.021360577 0.002814610 0.017709440 -0.036676018 -0.001311331 0.015894150 0.035566075 0.005797078 0.006275239 -0.001097326 -0.005120418 0.005556093 0.000990865 0.001089285 -0.008215730 0.009451159 0.005450954 -0.009661985 -0.006504831 -0.001069169 -0.008261381 -0.009493012 -0.005496594 -0.009643437 0.006536347 0.004890790 -0.003199939 0.005157455 -0.000108248 0.001585104 0.006773718 -0.004949328 -0.003391679 -0.005307510 0.000220777 0.001559912 -0.006987698 -0.005497731 0.000837423 -0.005922604 -0.002023047 -0.002618469 -0.007564681 0.003311645 0.002507593 0.001306167 0.005528769 0.000879319 0.005960272 0.002012293 -0.002624215 0.007620085 -0.003274189 0.002435979 -0.001408410 0.042337716 0.012334415 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.525952268140 -688.526613291292 -0.000661023152 -688.526611649552 0.000001641740 -688.526588677026 0.000022972525 -688.526588734984 -0.000000057958 -688.526588752090 -0.000000017106 -688.526588779124 -0.000000027034 -688.526588787128 -0.000000008004 -688.526588787653 -0.000000000525 -688.526588787697 -0.000000000044 -688.526588788 10 6.854427798999e+02 -3.173824477642e+03 1.019731053249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805042 -18.805034 -18.771143 -18.758992 -18.758967 -10.029578 -10.029564 -9.960023 -9.960016 -9.958530 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0.865306 0.869416 0.885506 0.903154 0.922012 0.934593 0.950862 0.966997 0.992264 1.014560 1.029752 1.034496 1.075678 1.077630 1.089584 1.094826 1.107549 1.120207 1.144490 1.184474 1.198091 1.275685 1.314971 1.322138 1.625296 1.626059 1.698250 1.705962 1.772637 22.362571 22.365785 22.460904 22.499477 22.563854 22.598566 22.606387 22.615888 41.496936 41.498195 41.517553 41.518139 41.525584 29.115903 29.115908 29.117783 29.117348 29.117348 15.958355 15.958367 15.957900 15.958570 15.957907 15.958856 15.955003 15.955004 2.479130 2.484642 2.479388 2.812897 2.823968 1.594729 1.624647 1.524905 1.614543 1.764313 1.612282 1.655568 1.702267 1.303815 1.416646 1.531105 1.336941 1.778751 1.335602 1.347201 1.983179 1.170941 1.773712 1.286337 1.171093 1.469712 1.397608 1.641569 1.574096 1.582958 2.234299 2.164203 2.126018 2.276043 2.315669 2.441980 2.435312 2.209069 2.262088 2.268591 2.060352 2.084046 1.758824 1.373422 1.716110 1.400355 1.343338 1.211041 1.726531 1.139959 1.176164 1.326817 1.082325 1.294767 1.343236 1.255779 1.365316 1.279496 1.639824 1.611456 1.469884 2.153108 1.843819 1.798387 1.324689 1.209157 1.237196 1.333042 1.279188 1.328944 1.329680 1.420545 1.517351 1.649902 1.772284 2.105722 2.028252 2.021968 2.266302 1.698461 1.805007 2.311092 1.603831 2.598449 2.346650 2.609667 3.072473 3.137385 2.160199 1.675812 2.573280 2.665125 2.258631 2.368781 2.710727 2.687475 2.429896 2.636416 2.775549 2.672360 2.842369 2.776801 2.941089 2.925130 2.837360 2.879041 2.760817 2.880957 3.015260 2.869769 2.911860 2.621415 2.598326 2.641316 2.670800 2.610233 2.628268 2.681183 2.652493 2.651110 2.767650 2.616157 2.785543 2.943167 2.755480 3.057036 2.853511 5.104195 5.098114 5.220027 5.124139 5.101693 57.405897 57.405133 57.404125 57.410812 57.379477 57.385254 57.386661 57.383963 105.849617 105.850006 105.846402 105.845834 105.846263 6.854427798999D+02 PT2657.100S Sat Jun 3 12:43:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80504 -18.80503 -18.77114 -18.75899 -18.75897 -10.02958 -10.02956 -9.96002 -9.96002 -9.95853 -9.95852 -9.90782 -9.90781 -1.00686 -1.00655 -0.94618 -0.92894 -0.92615 -0.73127 -0.70596 -0.68024 -0.66094 -0.58299 -0.56456 -0.51568 -0.51384 -0.47026 -0.44393 -0.44262 -0.43157 -0.41803 -0.41652 -0.41350 -0.40372 -0.39045 -0.38026 -0.37179 -0.37109 -0.36061 -0.35234 -0.34546 -0.32598 -0.32256 -0.30659 -0.30216 -0.27936 -0.25761 -0.25740 -0.22610 -0.22583 -0.21436 -0.04430 -0.04409 0.04236 0.04787 0.06044 0.07678 0.09240 0.09820 0.10414 0.11002 0.13081 0.13441 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-0.25644 -0.52728 -1.02300 -0.86088 0.34392 -0.33587 -0.38550 -0.02527 -0.20432 0.10889 0.22819 -0.33215 -0.24026 1.30190 -1.42717 0.64646 -0.40694 -0.02359 -0.57435 -0.10531 -0.21663 -0.08480 0.25521 0.19661 0.10655 0.10451 -0.12505 0.02302 -0.00585 0.00490 -0.05794 -0.05677 -0.00363 0.00750 0.01595 0.07379 -0.09054 0.05439 -0.00505 -0.00480 -0.01783 -0.02037 0.00666 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13240 0.85935 0.94616 0.91714 1.00078 1.11103 1.29710 0.20119 0.37885 0.41951 1.13243 0.85926 0.95539 0.88915 1.11599 1.16004 1.13366 0.30300 0.35424 0.35314 1.13243 0.85926 0.95538 0.88911 1.11705 1.15900 1.13368 0.30446 0.35290 0.35314 1.13254 0.85917 0.97677 0.85791 1.15409 1.11254 1.10827 0.40235 0.39409 0.25350 1.13254 0.85917 0.97678 0.85790 1.15288 1.11361 1.10840 0.40251 0.39372 0.25370 1.17439 0.81418 0.74587 0.60811 0.79730 0.86689 0.93201 0.03634 0.11336 0.15785 1.17439 0.81418 0.74587 0.60807 0.79761 0.86657 0.93202 0.03648 0.11325 0.15782 1.17440 0.81416 0.74922 0.61708 0.89124 0.93408 0.76647 0.10651 0.14487 0.07060 1.17440 0.81416 0.74923 0.61710 0.89082 0.93448 0.76647 0.10665 0.14474 0.07060 1.17470 0.81406 0.81469 0.21618 0.76088 0.74825 0.91293 0.10725 0.12013 0.03345 1.17470 0.81406 0.81470 0.21617 0.76056 0.74858 0.91290 0.10792 0.11939 0.03345 1.17417 0.81434 0.72763 0.71339 0.93378 0.93749 0.87445 0.20804 0.21225 0.15481 1.17417 0.81434 0.72764 0.71337 0.93363 0.93768 0.87439 0.20801 0.21232 0.15478 0.51174 0.29723 0.51048 0.28743 0.51175 0.29726 0.51048 0.28739 0.51037 0.27014 0.50739 0.24098 0.51042 0.27028 0.50733 0.24087 0.50193 0.24617 0.50501 0.24882 0.50487 0.25037 0.50193 0.24617 0.50501 0.24883 0.50487 0.25037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.263520 -0.256314 -0.256415 -0.251222 -0.251209 -0.246291 -0.246263 -0.268647 -0.268643 0.297494 0.297575 -0.750327 -0.750332 0.191021 0.202098 0.190997 0.202130 0.219490 0.251638 0.219301 0.251797 0.251897 0.246176 0.244754 0.251900 0.246161 0.244758 0.00000 -1.98555180e-03 -1.31612329e+00 -2.67016480e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0050 -3.3453 -0.0007 3.3453 -86.8754 -72.2264 -74.9815 0.0399 -17.2992 0.0309 -8.8477 5.8014 3.0463 0.0399 -17.2992 0.0309 -0.6413 -12.4526 -0.0240 0.1483 -31.8688 -0.2569 -0.0712 -5.1444 0.0187 -40.7989 -5267.9572 -603.0383 -484.0776 -0.1606 -333.5305 0.1042 0.0723 117.6836 0.0477 -971.2436 -927.6123 -173.2295 0.1548 8.1056 -0.0752 0 -688.5265888 9.646E-9 1.041E-5 -6.5780141,4.3131676,2.2648465,0.0296392,-12.8615256,0.0229653 C01 [X(C8H14O5)] -0.0019856 -1.3161233 -0.000267 @ 0.000004078 -0.000026557 -0.000004039 -0.000003641 -0.000015043 -0.000005173 0.000022535 0.000004731 0.000008414 -0.000006679 -0.000010031 -0.000008868 0.000005729 -0.000009469 0.000007690 -0.000032913 0.000018984 -0.000008174 0.000027178 0.000015625 0.000011715 0.000008792 0.000013316 0.000008722 -0.000018994 -0.000004061 -0.000008152 0.000005020 0.000020142 0.000022727 -0.000018618 0.000010662 -0.000022130 -0.000002310 -0.000009193 -0.000016671 0.000002490 -0.000009674 0.000013801 0.000001769 -0.000003294 0.000003608 0.000005747 -0.000004243 0.000001232 -0.000001201 -0.000002182 -0.000004029 -0.000004975 -0.000004938 -0.000001434 -0.000002953 -0.000005944 -0.000000459 -0.000001798 0.000000485 0.000002930 0.000002919 0.000000911 -0.000003033 0.000008373 0.000001259 0.000001164 0.000001901 0.000002006 0.000006220 0.000005655 0.000002983 0.000011335 0.000003211 0.000004297 0.000002637 -0.000001751 0.000001454 -0.000006563 -0.000005918 0.000003023 -0.000010781 -0.000003647 0.000004750 -0.000002689 176.08259999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000069411 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7000.inp" -scrdir="/scratch/" chk=000069411-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 000069411 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 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000022 0.049299 0.015395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.753999e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.1240469230 158 368 158 51 51 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987074 0.000000 2.987056 5.866239 0.000000 4.810079 2.329796 7.375187 0.000000 4.803465 7.363851 2.329807 8.822045 0.000000 1.463873 2.425964 4.252635 4.226079 6.230351 0.000000 1.463852 4.252595 2.425920 6.235927 4.225954 2.433956 0.000000 2.413285 1.489336 5.196266 2.738782 7.025809 1.517676 3.744968 0.000000 2.413242 5.196138 1.489327 7.035437 2.738999 3.744968 1.517697 4.820427 0.000000 4.223806 1.400065 6.941918 1.252112 8.294572 3.721859 5.565435 2.445955 6.373430 0.000000 4.219434 6.935074 1.400056 8.299587 1.252103 5.561765 3.721598 6.367391 2.446046 7.893764 0.000000 5.125041 2.396426 7.764209 2.472083 8.820492 4.806947 6.322522 3.774712 6.999720 1.512838 8.618747 0.000000 5.121195 7.757988 2.396421 8.826616 2.472065 6.318898 4.806402 6.993989 3.774747 8.619536 1.512849 9.492238 0.000000 2.121001 3.380372 4.308476 4.853738 6.500460 1.113435 2.741002 2.157473 4.082392 4.565720 5.667587 5.775481 6.233569 0.000000 2.132109 2.551165 4.887558 4.627175 6.748546 1.112014 2.675840 2.168148 4.096430 3.916403 6.208516 4.769481 7.114908 1.805319 0.000000 2.121049 4.308476 3.380308 6.503877 4.855120 2.741003 1.113433 4.082380 2.157487 5.670013 4.566358 6.236351 5.775638 3.200342 2.511322 0.000000 2.132072 4.887581 2.551051 6.752402 4.630413 2.675875 1.112018 4.096465 2.168185 6.211066 3.918276 7.117563 4.770426 2.511358 2.968705 1.805301 0.000000 3.375203 2.119958 6.084046 2.720516 8.029594 2.179852 4.588130 1.105326 5.779153 2.730835 7.297313 4.130948 7.820523 2.419060 2.624535 4.874567 4.754367 0.000000 2.547952 2.127475 4.902682 2.673854 6.657487 2.173201 3.976322 1.103826 4.788190 2.697342 5.942072 4.080943 6.406853 2.622576 3.080859 4.548550 4.327218 1.795699 0.000000 3.375126 6.083948 2.119794 8.038466 2.728553 4.588033 2.179731 5.779101 1.105346 7.302930 2.735207 7.826150 4.133735 4.874426 4.754229 2.418957 2.624317 6.705245 5.839951 0.000000 2.548209 4.902773 2.127616 6.669524 2.666652 3.976566 2.173371 4.788465 1.103805 5.949754 2.693489 6.414080 4.078711 4.548784 4.327394 2.622696 3.081007 5.840249 4.684714 1.795725 0.000000 5.133664 2.863232 7.492154 3.017924 8.286961 5.128897 6.296620 4.195392 6.739314 2.147567 8.196634 1.105432 9.092814 6.149878 5.191504 6.262280 7.190481 4.762875 4.300911 7.556158 6.012525 0.000000 5.117152 2.509945 7.837785 3.295141 8.899765 4.743028 6.142936 3.980168 6.902290 2.167627 8.755689 1.101108 9.752088 5.750264 4.455709 5.867053 6.952475 4.336150 4.523197 7.619925 6.362889 1.782932 0.000000 6.146302 3.304932 8.792414 2.665666 9.850425 5.726853 7.381375 4.564679 8.078013 2.149404 9.632539 1.100296 10.445168 6.627221 5.694118 7.305277 8.137814 4.725916 4.823936 8.919925 7.489540 1.788730 1.810170 0.000000 5.126560 7.482065 2.863612 8.290101 3.017635 6.288165 5.125746 6.728565 4.195502 8.194338 2.147570 9.090534 1.105432 6.253675 7.183258 6.147638 5.188545 7.544649 6.000315 4.766193 4.300337 8.656551 9.467129 9.983099 0.000000 5.117242 7.837327 2.509729 8.911238 3.295245 6.143809 4.743946 6.902524 3.980100 8.761895 2.167640 9.757177 1.101103 5.868650 6.953537 5.751255 4.457705 7.620482 6.362416 4.336383 4.522044 9.474341 9.994476 10.703464 1.782969 0.000000 6.142267 8.784713 3.304795 9.854662 2.665737 7.378118 5.727237 8.071547 4.564722 9.631355 2.149402 10.442768 1.100299 7.303670 8.135868 6.628542 5.697135 8.913912 7.480933 4.729660 4.820113 9.982504 10.696151 11.398885 1.788708 1.810165 0.000000 C8H14O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,13,6,7,8,9,10,11,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:7.3,8.3,9.1,10.1/rA:27OOOO1O1CCCCC3C3CCHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s3s7;s2s4;s3s5;s10;s11;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4421916 0.2314025 0.2256220 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= 5671 NPrTT= 28756 LenC2= 4931 LenP2D= 16057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -688.213213931575 -688.300494678318 -0.087280746743 -688.354792296571 -0.054297618253 -687.926873678916 0.427918617654 -688.496965660709 -0.570091981793 -688.524633967238 -0.027668306529 -688.526436233379 -0.001802266141 -688.526502510248 -0.000066276869 -688.526514810855 -0.000012300606 -688.526609304619 -0.000094493764 -688.526609285870 0.000000018749 -688.526609384966 -0.000000099096 -688.526609405116 -0.000000020150 -688.526609419047 -0.000000013931 -688.526609419540 -0.000000000493 -688.526609419534 0.000000000006 -688.526609420 16 6.854426476986e+02 -3.173824206795e+03 1.019730902754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913422. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.50D-15 1.19D-09 XBig12= 1.12D+02 3.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.50D-15 1.19D-09 XBig12= 4.29D+01 1.78D+00. 81 vectors produced by pass 2 Test12= 6.50D-15 1.19D-09 XBig12= 1.02D-01 3.65D-02. 81 vectors produced by pass 3 Test12= 6.50D-15 1.19D-09 XBig12= 2.58D-05 6.70D-04. 46 vectors produced by pass 4 Test12= 6.50D-15 1.19D-09 XBig12= 1.38D-09 3.50D-06. 3 vectors produced by pass 5 Test12= 6.50D-15 1.19D-09 XBig12= 9.48D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.88D-15 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.552 -0.001 92.831 0.354 0.019 100.289 159.396 -0.016 149.768 -17.209 0.147 180.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.700S Sat Jun 3 12:47:05 2017 -18.80505 -18.80504 -18.77115 -18.75900 -18.75897 -10.02958 -10.02957 -9.96002 -9.96002 -9.95853 -9.95852 -9.90782 -9.90781 -1.00687 -1.00655 -0.94618 -0.92894 -0.92615 -0.73127 -0.70596 -0.68024 -0.66094 -0.58299 -0.56456 -0.51568 -0.51384 -0.47027 -0.44393 -0.44262 -0.43157 -0.41803 -0.41652 -0.41350 -0.40372 -0.39045 -0.38026 -0.37179 -0.37109 -0.36061 -0.35234 -0.34546 -0.32598 -0.32256 -0.30659 -0.30216 -0.27936 -0.25762 -0.25740 -0.22610 -0.22584 -0.21437 -0.04430 -0.04410 0.04235 0.04787 0.06043 0.07678 0.09240 0.09821 0.10414 0.11002 0.13081 0.13441 0.13580 0.14724 0.14782 0.15674 0.15895 0.17209 0.17329 0.17746 0.17819 0.19242 0.19443 0.19825 0.20402 0.21182 0.23560 0.24343 0.24883 0.26089 0.26390 0.26477 0.28226 0.28336 0.29630 0.29786 0.31134 0.31194 0.33660 0.34185 0.36704 0.37300 0.38530 0.38805 0.41926 0.43388 0.45603 0.46418 0.49654 0.50544 0.52898 0.54493 0.59552 0.62230 0.65082 0.65303 0.70352 0.70402 0.71865 0.78024 0.80397 0.81393 0.81632 0.84425 0.85829 0.86530 0.86942 0.88551 0.90316 0.92201 0.93459 0.95086 0.96700 0.99226 1.01457 1.02975 1.03450 1.07568 1.07763 1.08958 1.09483 1.10755 1.12021 1.14449 1.18448 1.19809 1.27568 1.31497 1.32215 1.62530 1.62606 1.69825 1.70596 1.77265 22.36257 22.36578 22.46090 22.49948 22.56385 22.59857 22.60639 22.61589 41.49693 41.49819 41.51755 41.51813 41.52558 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O C C C C C C C C H H H H H H H H H H H H H H -0.263476 -0.256312 -0.256413 -0.251226 -0.251212 -0.246319 -0.246290 -0.268676 -0.268671 0.297513 0.297592 -0.750322 -0.750326 0.191025 0.202096 0.191001 0.202127 0.219498 0.251643 0.219310 0.251803 0.251893 0.246173 0.244756 0.251896 0.246158 0.244759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O C C C C C C C C -0.263476 -0.256312 -0.256413 -0.251226 -0.251212 0.146802 0.146839 0.202466 0.202441 0.297513 0.297592 -0.007501 -0.007513 0.00000 2.14959854e-03 1.31609543e+00 -4.52419978e-04 1.20552010e+02 -9.75486559e-04 9.28314592e+01 3.53513515e-01 1.94231652e-02 1.00289425e+02 -0.0009 -0.0007 -0.0006 2.5419 4.8917 14.6040 15.8767 26.5983 26.7133 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5884 26.5800 26.6939 31.1712 48.8501 49.7028 67.1135 122.6608 138.5534 180.6537 180.9584 201.2536 216.1523 273.8824 296.3078 399.8835 407.5305 461.0124 488.6127 565.1510 565.9124 608.5093 617.4573 779.3538 790.1289 792.0182 904.9081 920.7304 932.0708 988.6448 992.7413 1022.1131 1027.1187 1042.0896 1043.9950 1044.9488 1071.2495 1114.3207 1118.0332 1198.9386 1202.2698 1204.0281 1208.7983 1252.0808 1252.1617 1341.9191 1359.0961 1369.1775 1384.1951 1384.6554 1418.0593 1452.4422 1452.4892 1454.3626 1454.3923 1455.7820 1456.6555 1457.1116 1473.0342 1648.3441 1648.9625 2924.7958 2932.5851 2978.4348 2983.2207 3006.4020 3006.4275 3019.9256 3020.0350 3088.4074 3088.5277 3099.8972 3099.9486 3140.2502 3140.2855 6.0821 5.8876 4.3263 3.7225 1.0565 1.0707 4.0524 4.0128 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