Gaussian 09 GINC-KIMIK2019 CBGUSER 000121785 EM64L-G09RevD.01 27-Aug-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 144.0838 0 1 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31395.inp" -scrdir="/scratch/" chk=000121785.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 8 10 11 10 5 8 9 10 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 1.2251 1.3634 1.4311 1.2235 1.5363 1.5192 1.523 1.502 1.5255 1.0978 1.0949 1.5218 1.094 1.0968 1.5075 1.0936 1.092 1.0965 1.0963 1.0957 1.0933 1.0941 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 4 4 4 4 18 18 19 2 2 3 2 2 2 21 21 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 8 9 10 9 10 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 4 7 7 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 115.4443 101.3602 111.952 110.8044 111.5871 112.2087 108.8259 104.624 110.8032 113.8284 109.1235 110.8359 107.5728 104.5352 112.2305 110.043 112.0039 110.152 107.8726 102.0275 111.4761 111.851 108.9235 111.3327 110.8936 124.4121 123.3688 112.2191 111.2262 111.1579 112.0378 107.0388 107.6373 107.5064 126.4168 109.5312 124.052 108.1122 110.2377 110.2405 108.7299 108.7288 110.7242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 10 10 10 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 8 8 9 9 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 4 21 22 23 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 4 1 4 1 4 -0.0102 179.9771 179.9989 61.27 -61.272 30.6152 -86.8572 151.7526 149.6657 32.1933 -89.1969 -88.6441 153.8834 32.4933 169.2197 -10.8498 49.9082 -130.1613 -72.5294 107.401 174.1495 -66.6814 53.6266 -73.0285 46.1406 166.4486 51.3296 170.4987 -69.1933 -67.4838 112.5038 -179.9863 0.0013 56.0236 -123.9888 -40.3887 -161.9969 77.8689 78.2291 -43.3791 -163.5133 -163.4848 74.907 -45.2272 32.0698 -84.0434 151.1593 153.8272 37.7139 -87.0833 -86.1134 157.7733 32.9761 166.8627 -13.0686 -75.1833 104.8853 47.4072 -132.5241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3958 LenP2D= 14142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00207 0.00232 0.00605 0.01265 0.01561 0.02221 0.02606 0.03753 0.04145 0.04464 0.04545 0.05239 0.05478 0.05520 0.05667 0.05757 0.06102 0.06999 0.07121 0.07314 0.08522 0.08804 0.09867 0.10195 0.10550 0.10802 0.13226 0.15361 0.15743 0.15822 0.16140 0.16191 0.16625 0.19014 0.21478 0.23742 0.24620 0.25511 0.26919 0.27452 0.27683 0.28888 0.30418 0.31390 0.32013 0.33898 0.34025 0.34060 0.34192 0.34240 0.34301 0.34343 0.34370 0.34406 0.34449 0.34667 0.34953 0.35420 0.38829 0.48814 0.90356 0.93771 RFO step: Lambda=-3.05580816D-07. 1 2 3 0.00190751 0.00000265 0.00000000 0.00000246 0.00000086 0.00000086 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.35956 2.62743 2.80256 2.37277 2.93700 2.98594 2.92194 2.90906 2.93969 2.09199 2.08281 2.92169 2.08460 2.08439 2.89790 2.09598 2.08658 2.08046 2.08775 2.08665 2.07600 2.08409 2.08431 2.02009 1.79177 2.01413 1.91358 1.91907 1.86150 1.95153 1.84598 1.89405 1.95513 1.92448 1.95357 1.88993 1.82106 1.95615 1.90774 1.96303 1.92678 1.88849 1.84154 1.95055 2.00767 1.87416 1.92639 1.86027 2.17191 2.20350 1.90701 1.92585 1.91676 1.93575 1.89616 1.89741 1.89107 2.14066 1.94937 2.19281 1.82631 1.92257 1.92433 1.94107 1.94311 1.90556 0.03152 -3.08313 3.12633 1.03851 -1.06572 0.52035 -1.54444 2.65309 2.60771 0.54292 -1.54274 -1.45334 2.76506 0.67940 2.87924 -0.22249 0.72693 -2.37480 -1.39221 1.78924 -3.01006 -0.92023 1.16952 -0.99417 1.09566 -3.09778 1.07021 -3.12315 -1.03340 -2.88625 0.28324 1.46891 -1.64478 -0.62948 2.54002 -0.63507 -2.76383 1.42580 1.40933 -0.71942 -2.81298 -2.76881 1.38562 -0.70794 0.48095 -1.55056 2.60844 2.60517 0.57366 -1.55053 -1.56682 2.68485 0.56066 3.02222 -0.16013 -1.17809 1.92274 0.84310 -2.33925 -0.00004 0.00014 0.00020 -0.00026 -0.00004 -0.00004 -0.00007 0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00010 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00006 0.00040 0.00047 -0.00011 0.00006 -0.00042 -0.00016 -0.00024 0.00001 0.00005 -0.00002 -0.00010 -0.00004 0.00005 0.00005 0.00006 0.00000 -0.00004 -0.00005 0.00013 -0.00001 -0.00006 -0.00003 -0.00021 0.00001 -0.00036 -0.00032 0.00039 0.00004 0.00026 -0.00001 0.00000 -0.00011 -0.00002 0.00014 0.00000 0.00009 -0.00011 0.00009 0.00017 -0.00009 -0.00014 0.00025 0.00049 -0.00028 -0.00004 -0.00014 -0.00026 0.00014 -0.00010 -0.00004 0.00035 0.00011 -0.00035 -0.00023 0.00021 -0.00010 0.00015 -0.00001 -0.00014 -0.00019 -0.00020 -0.00001 0.00008 0.00008 0.00022 -0.00024 -0.00028 0.00039 0.00050 0.00037 0.00052 0.00055 0.00062 0.00082 0.00085 0.00092 0.00060 0.00063 0.00070 -0.00145 -0.00139 -0.00123 -0.00118 -0.00179 -0.00173 -0.00335 -0.00334 -0.00361 -0.00328 -0.00327 -0.00355 -0.00282 -0.00281 -0.00309 0.00022 0.00017 0.00033 0.00028 -0.00031 -0.00037 0.00057 0.00036 0.00055 0.00054 0.00034 0.00052 0.00063 0.00042 0.00061 -0.00136 -0.00171 -0.00154 -0.00134 -0.00169 -0.00152 -0.00147 -0.00181 -0.00164 0.00177 0.00172 0.00245 0.00240 0.00204 0.00199 -0.00006 0.00015 0.00030 -0.00024 -0.00017 -0.00004 -0.00008 0.00036 0.00008 -0.00007 0.00001 0.00001 0.00004 -0.00002 0.00005 -0.00011 0.00006 -0.00005 0.00007 -0.00007 0.00001 -0.00001 -0.00006 -0.00038 -0.00009 0.00003 0.00016 0.00004 -0.00014 -0.00003 -0.00007 0.00008 -0.00002 -0.00002 -0.00004 0.00007 0.00011 0.00002 0.00003 -0.00022 0.00019 -0.00012 -0.00015 0.00003 -0.00005 0.00017 -0.00007 0.00008 0.00002 -0.00015 0.00013 -0.00001 0.00007 0.00006 -0.00015 0.00010 -0.00007 -0.00026 -0.00022 0.00048 -0.00009 -0.00001 -0.00027 0.00001 0.00005 0.00029 0.00015 0.00019 0.00043 0.00048 0.00031 0.00041 0.00043 0.00030 0.00042 0.00043 0.00030 0.00055 0.00056 0.00043 -0.00075 -0.00067 -0.00076 -0.00068 -0.00067 -0.00058 -0.00019 -0.00033 -0.00034 -0.00026 -0.00040 -0.00041 -0.00042 -0.00056 -0.00057 -0.00096 -0.00091 -0.00086 -0.00081 -0.00081 -0.00075 -0.00010 0.00008 0.00019 -0.00005 0.00013 0.00024 0.00000 0.00018 0.00029 -0.00036 -0.00049 -0.00059 -0.00039 -0.00052 -0.00061 -0.00055 -0.00068 -0.00078 0.00072 0.00064 0.00077 0.00069 0.00093 0.00084 0.00000 0.00056 0.00078 -0.00034 -0.00010 -0.00046 -0.00023 0.00012 0.00009 -0.00002 -0.00002 -0.00009 -0.00001 0.00003 0.00010 -0.00005 0.00006 -0.00009 0.00002 0.00006 0.00000 -0.00007 -0.00009 -0.00059 -0.00008 -0.00032 -0.00016 0.00043 -0.00010 0.00023 -0.00008 0.00008 -0.00013 -0.00004 0.00010 0.00008 0.00020 -0.00009 0.00012 -0.00005 0.00010 -0.00025 0.00010 0.00052 -0.00033 0.00013 -0.00021 -0.00018 0.00015 -0.00025 0.00009 0.00034 0.00018 -0.00029 -0.00038 0.00030 -0.00018 -0.00011 -0.00023 0.00034 -0.00028 -0.00021 -0.00028 0.00009 0.00013 0.00050 -0.00009 -0.00009 0.00083 0.00098 0.00067 0.00093 0.00098 0.00091 0.00123 0.00128 0.00122 0.00115 0.00120 0.00113 -0.00220 -0.00206 -0.00199 -0.00185 -0.00246 -0.00232 -0.00354 -0.00367 -0.00395 -0.00354 -0.00367 -0.00396 -0.00324 -0.00338 -0.00366 -0.00074 -0.00074 -0.00053 -0.00053 -0.00112 -0.00112 0.00046 0.00044 0.00074 0.00049 0.00047 0.00076 0.00063 0.00061 0.00090 -0.00172 -0.00220 -0.00213 -0.00173 -0.00221 -0.00213 -0.00202 -0.00250 -0.00242 0.00250 0.00236 0.00322 0.00308 0.00296 0.00283 2.35956 2.62798 2.80333 2.37243 2.93689 2.98549 2.92171 2.90918 2.93978 2.09197 2.08279 2.92160 2.08459 2.08441 2.89800 2.09593 2.08664 2.08036 2.08777 2.08671 2.07601 2.08402 2.08421 2.01949 1.79169 2.01381 1.91342 1.91950 1.86140 1.95176 1.84589 1.89413 1.95500 1.92445 1.95366 1.89001 1.82126 1.95606 1.90785 1.96298 1.92687 1.88824 1.84164 1.95107 2.00734 1.87429 1.92618 1.86009 2.17207 2.20324 1.90710 1.92619 1.91695 1.93546 1.89578 1.89771 1.89089 2.14055 1.94914 2.19315 1.82603 1.92236 1.92405 1.94117 1.94324 1.90606 0.03144 -3.08322 3.12716 1.03950 -1.06505 0.52128 -1.54346 2.65400 2.60894 0.54420 -1.54152 -1.45219 2.76625 0.68053 2.87704 -0.22455 0.72494 -2.37666 -1.39467 1.78692 -3.01359 -0.92391 1.16556 -0.99770 1.09198 -3.10173 1.06697 -3.12653 -1.03706 -2.88700 0.28251 1.46838 -1.64530 -0.63060 2.53890 -0.63461 -2.76338 1.42654 1.40982 -0.71895 -2.81222 -2.76818 1.38623 -0.70704 0.47923 -1.55276 2.60631 2.60344 0.57145 -1.55266 -1.56884 2.68235 0.55824 3.02472 -0.15777 -1.17487 1.92583 0.84607 -2.33642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000037 0.008082 0.001908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.911368e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 11 8 10 11 10 5 8 9 10 6 12 13 7 14 15 8 16 17 18 19 20 21 22 23 1.2486 1.3904 1.483 1.2556 1.5542 1.5801 1.5462 1.5394 1.5556 1.107 1.1022 1.5461 1.1031 1.103 1.5335 1.1091 1.1042 1.1009 1.1048 1.1042 1.0986 1.1029 1.103 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 4 4 4 4 18 18 19 2 2 3 2 2 2 21 21 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 11 8 9 10 9 10 10 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 4 7 7 18 19 20 19 20 20 3 4 4 21 22 23 22 23 23 115.7423 102.6607 115.4014 109.6402 109.9548 106.656 111.8146 105.7666 108.5212 112.0209 110.2648 111.9312 108.2851 104.339 112.0791 109.3052 112.4733 110.3962 108.2027 105.5124 111.7581 115.0311 107.3816 110.3743 106.5855 124.4415 126.251 109.2636 110.343 109.8225 110.9102 108.642 108.7135 108.3503 122.6505 111.6908 125.6387 104.6398 110.1553 110.2559 111.2154 111.3321 109.1805 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 10 10 10 8 8 8 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 8 8 8 10 10 10 5 5 8 8 9 9 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 10 10 11 11 11 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 4 21 22 23 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 4 1 4 1 1.8061 -176.6506 179.1258 59.5025 -61.0615 29.8139 -88.4898 152.0107 149.4106 31.1069 -88.3926 -83.2703 158.426 38.9265 164.9685 -12.7479 41.6501 -136.0663 -79.7679 102.5157 -172.4637 -52.7255 67.0083 -56.9616 62.7766 -177.4896 61.3184 -178.9434 -59.2095 -165.3702 16.2287 84.1623 -94.2389 -36.0665 145.5324 -36.3868 -158.3555 81.6923 80.7487 -41.22 -161.1721 -158.6411 79.3902 -40.5619 27.5566 -88.8404 149.4524 149.2652 32.8682 -88.839 -89.7724 153.8305 32.1234 173.1604 -9.1749 -67.4995 110.1652 48.3062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.373413 0.000000 3.125268 2.310064 0.000000 2.431550 2.341800 2.410573 0.000000 3.549966 2.927043 3.416495 1.536330 0.000000 3.531377 3.952521 3.628157 2.422962 1.525460 0.000000 2.409359 4.578865 3.696752 2.512449 2.410050 1.521849 0.000000 1.225114 3.695242 2.789081 1.519174 2.363825 2.354705 1.507480 0.000000 2.977703 2.767233 3.451646 1.522990 2.535586 3.738622 3.677287 2.515923 0.000000 3.136168 1.363402 1.223500 1.501975 2.501080 3.174694 3.478678 2.507737 2.460029 0.000000 5.417235 1.431138 2.722055 3.672192 4.237753 5.066443 5.730416 4.868812 4.101394 2.362972 0.000000 3.936352 3.711714 4.395936 2.182555 1.097818 2.151627 2.786060 2.838426 2.612062 3.414996 5.087962 0.000000 4.479593 2.582453 3.608990 2.217704 1.094883 2.171163 3.373907 3.322418 3.074266 2.629272 3.745858 1.769116 0.000000 4.449822 4.835831 4.694702 3.393367 2.187848 1.094015 2.181855 3.306200 4.553974 4.206765 5.937134 2.420734 2.637484 0.000000 3.893228 3.797973 3.206715 2.805091 2.162637 1.096848 2.160844 2.815928 4.278107 3.016336 4.661197 3.049517 2.423114 1.771014 0.000000 2.829664 5.344725 4.682321 3.119737 2.866660 2.175027 1.093635 2.130224 3.952322 4.335435 6.597809 2.817694 3.897776 2.422853 3.053963 0.000000 2.705900 5.193220 3.870477 3.330599 3.342337 2.178447 1.092022 2.159334 4.583025 3.984354 6.178811 3.838918 4.188709 2.723723 2.378016 1.800107 0.000000 2.926090 3.011467 3.399943 2.175122 3.492091 4.550669 4.281659 2.888318 1.096538 2.651852 4.120276 3.684310 3.996734 5.459475 4.962401 4.619660 5.043672 0.000000 3.053835 3.819793 4.338917 2.174075 2.852623 3.928249 3.653012 2.679161 1.096283 3.421903 5.183510 2.535124 3.581074 4.587104 4.684634 3.615182 4.627943 1.763155 0.000000 4.048772 2.558013 3.952495 2.184551 2.763635 4.199798 4.468788 3.468674 1.095678 2.806649 3.846719 2.748888 2.940483 4.909687 4.694119 4.740066 5.417529 1.769452 1.767767 0.000000 6.327943 2.053339 3.792664 4.393604 4.780613 5.763789 6.557132 5.726715 4.598413 3.272374 1.093268 5.506606 4.121744 6.536653 5.421436 7.356594 7.091507 4.669026 5.650939 4.091257 0.000000 5.378233 2.080486 2.723310 4.034622 4.909521 5.695250 6.117912 5.071383 4.314106 2.663132 1.094079 5.746989 4.598594 6.654338 5.300830 6.995624 6.494589 4.047696 5.407359 4.192391 1.777755 0.000000 5.691556 2.080518 2.723487 4.034423 4.395891 4.937960 5.712297 5.071112 4.786758 2.663188 1.094077 5.361531 3.838804 5.756952 4.319579 6.665781 6.016958 4.901980 5.833186 4.634268 1.777739 1.800328 0.000000 1.7863782 0.8515241 0.8019874 -9.95397 -9.92706 -9.90269 -9.89927 -9.89845 -9.89143 -1.03975 -0.96975 -0.95772 -0.79415 -0.72094 -0.67095 -0.63668 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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 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 -18.81774 -18.76628 -18.75428 -10.03251 -9.98245 -9.95397 -9.92706 -9.90269 -9.89927 -9.89845 -9.89143 -1.03975 -0.96975 -0.95772 -0.79415 -0.72094 -0.67095 -0.63668 -0.60326 -0.55508 -0.53058 -0.48946 -0.45735 -0.44151 -0.42484 -0.42212 -0.41271 -0.38708 -0.38659 -0.38109 -0.37207 -0.34550 -0.34135 -0.32907 -0.32373 -0.31161 -0.30300 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13249 0.85915 0.97831 0.84082 1.25848 1.10243 1.02755 0.39780 0.20248 0.34820 1.13230 0.85934 0.94676 0.87860 0.99664 1.24261 1.21806 0.13000 0.43628 0.39977 1.13249 0.85916 0.97623 0.84178 1.30923 1.02733 1.05987 0.43161 0.32352 0.23158 1.17421 0.81382 0.72910 0.52086 0.87308 0.89132 0.88975 -0.00482 -0.03380 -0.03115 1.17425 0.81415 0.72295 0.64736 0.91672 0.86252 0.90282 0.22253 0.11768 0.14604 1.17423 0.81425 0.72336 0.60807 0.88778 0.90090 0.89943 0.15591 0.15786 0.12834 1.17419 0.81418 0.72966 0.60413 0.90698 0.87475 0.93372 0.13624 0.06854 0.26298 1.17464 0.81371 0.79586 0.35945 0.87078 0.88354 0.70851 0.12002 0.04911 0.14443 1.17420 0.81424 0.72555 0.71777 0.93857 0.93517 0.85616 0.23334 0.23020 0.14219 1.17454 0.81383 0.80492 0.20558 0.86452 0.76136 0.85440 0.05976 0.16192 0.09732 1.17427 0.81434 0.75073 0.66052 0.76003 0.98777 0.92189 0.09190 0.20036 0.16062 0.51712 0.25532 0.51717 0.22603 0.51889 0.24800 0.51812 0.25346 0.51158 0.24247 0.51219 0.22006 0.51225 0.24405 0.51383 0.26201 0.51100 0.24493 0.51592 0.24657 0.51382 0.24114 0.51447 0.24583 1.5482 3.9543 -1.4930 4.5014 -54.9782 -71.5157 -66.4921 -4.8519 0.8826 3.8117 9.3504 -7.1870 -2.1634 -4.8519 0.8826 3.8117 32.9179 3.0326 1.5037 10.3160 9.3441 6.3770 -8.2598 0.0646 -1.1021 3.3816 -1107.4569 -496.9485 -405.2278 4.4360 18.7707 -14.2743 -6.0374 -6.9343 -3.3746 -305.5302 -275.9825 -149.1631 0.8308 2.0047 11.9355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309023 0.000000 4.131292 2.322382 0.000000 2.507472 2.425913 2.489750 0.000000 3.643719 3.755704 2.849330 1.554191 0.000000 3.663773 4.456122 3.162855 2.479785 1.555615 0.000000 2.484993 4.376396 3.760098 2.539121 2.449822 1.546089 0.000000 1.248626 3.137477 3.313756 1.580093 2.447181 2.451574 1.533501 0.000000 2.975654 2.763553 3.689828 1.546223 2.620685 3.842216 3.750979 2.560295 0.000000 3.183584 1.390374 1.255617 1.539409 2.528560 3.171142 3.403395 2.502170 2.555312 0.000000 4.507025 1.483048 2.726459 3.797859 4.954216 5.494886 5.503013 4.410543 4.214292 2.433870 0.000000 3.994788 4.521128 3.919698 2.175803 1.107035 2.199638 2.865930 2.909566 2.672531 3.450607 5.829531 0.000000 4.569495 3.914428 2.632204 2.216948 1.102177 2.217090 3.415414 3.399450 3.136155 2.648712 4.917621 1.790518 0.000000 4.556454 5.531385 4.127649 3.442209 2.219658 1.103122 2.216113 3.386177 4.650515 4.225679 6.567908 2.462986 2.716423 0.000000 4.095433 4.339923 2.607272 2.891114 2.184284 1.103011 2.189906 2.952742 4.395193 3.019710 5.118887 3.084749 2.439207 1.787090 0.000000 2.845192 5.219098 4.784317 3.182384 2.959243 2.211771 1.109143 2.144305 4.077748 4.318346 6.448737 2.964048 4.002898 2.448571 3.086258 0.000000 2.784696 4.771725 4.081507 3.375252 3.409189 2.248156 1.104171 2.179411 4.650740 3.895737 5.699645 3.940292 4.259748 2.815607 2.463069 1.774417 0.000000 2.719357 2.494763 4.064598 2.187788 3.556312 4.584281 4.206218 2.773401 1.100931 2.819045 3.890853 3.702454 4.098349 5.479260 5.049432 4.555262 4.950000 0.000000 3.201265 3.828714 4.574005 2.184015 2.824751 3.979586 3.786010 2.815310 1.104789 3.508222 5.296366 2.444602 3.502015 4.595927 4.755486 3.803476 4.778390 1.791702 0.000000 4.030621 2.972787 3.796548 2.197453 2.949607 4.386330 4.608683 3.532589 1.104207 2.812339 4.257061 2.986113 3.088137 5.136349 4.839277 4.985514 5.528096 1.792031 1.791077 0.000000 4.844349 2.056660 3.790752 4.480108 5.784824 6.392226 6.236526 4.993874 4.597764 3.309307 1.098574 6.566576 5.821082 7.479959 6.104444 7.109712 6.427201 4.036512 5.653886 4.638613 0.000000 4.531002 2.131396 2.712205 4.127891 5.183960 5.411093 5.350379 4.445825 4.844339 2.722135 1.102852 6.152694 5.202611 6.477890 4.883642 6.365174 5.337687 4.557740 5.874977 5.044637 1.816595 0.000000 5.354383 2.132747 2.712320 4.172562 5.096988 5.754007 6.039175 5.063161 4.577020 2.734956 1.102967 5.985256 4.818218 6.765516 5.302264 7.005961 6.310496 4.439319 5.677746 4.370496 1.817956 1.797807 0.000000 1.6059582 0.8865336 0.7885926 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3962 LenP2D= 14087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.88D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.744223768669 -536.833526050929 -0.089302282260 -536.903260727074 -0.069734676146 -536.481058499605 0.422202227470 -536.998622524257 -0.517564024653 -537.030533929185 -0.031911404928 -537.031669159114 -0.001135229929 -537.031708045791 -0.000038886677 -537.031714141044 -0.000006095254 -537.031782816416 -0.000068675371 -537.031782947455 -0.000000131040 -537.031782926407 0.000000021048 -537.031783017186 -0.000000090779 -537.031783022892 -0.000000005706 -537.031783023125 -0.000000000232 -537.031783023138 -0.000000000013 -537.031783023140 -0.000000000002 -537.031783023 17 5.353512449843e+02 -2.579400773565e+03 8.451938013689e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09122053e-01 1.55573972e+00 -5.87392255e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.005363624 -0.043157082 -0.002067266 0.002388349 0.009448355 -0.015705443 0.012260394 -0.016808701 0.038560026 -0.003225264 0.015566718 -0.018779441 0.003997133 0.016625458 -0.000061396 -0.005988340 0.014790386 0.005207371 0.007480403 0.008873832 0.004630167 -0.003221460 0.001646745 0.009398144 0.001544939 -0.009518858 -0.013378182 -0.023850062 0.005710532 -0.017423622 0.023417875 0.000456397 0.007826341 -0.001311935 -0.001598588 -0.006647065 0.005767806 0.001122819 -0.003624722 -0.001507103 0.006828754 0.000631197 0.002194784 0.000878666 0.005609333 -0.008559731 -0.000292293 -0.002329695 -0.007082239 -0.006141558 0.002656101 0.000534465 -0.005507054 0.000176798 -0.005688793 0.000223074 -0.002063981 0.003694733 0.003902828 0.000516084 0.000347164 0.003146583 -0.005674933 0.001570115 -0.005644555 0.004799777 0.000600391 -0.000552458 0.007744406 0.043157082 0.010763427 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -537.048474102167 -537.048559619130 -0.000085516962 -537.048558187633 0.000001431497 -537.048560264264 -0.000002076631 -537.048581682267 -0.000021418003 -537.048581832048 -0.000000149781 -537.048581803384 0.000000028664 -537.048581892987 -0.000000089603 -537.048581906429 -0.000000013441 -537.048581907069 -0.000000000641 -537.048581907112 -0.000000000043 -537.048581907139 -0.000000000027 -537.048581907139 0.000000000000 -537.048581907 13 5.345096922246e+02 -2.558097621028e+03 8.351826066579e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -18.812282 -18.769467 -18.765253 -10.033007 -9.998668 -9.953276 -9.939104 -9.911325 -9.904445 -9.900641 -9.892509 -1.014385 -0.966473 -0.934633 -0.777554 -0.707461 -0.659854 -0.632162 -0.598990 -0.547772 -0.517277 -0.484774 -0.442746 -0.427788 -0.422617 -0.412983 -0.407416 -0.389968 -0.382267 -0.371888 -0.356656 -0.349307 -0.338777 -0.330392 -0.316999 -0.312020 -0.304094 -0.299218 -0.291008 -0.261725 -0.232269 -0.207534 -0.084173 -0.040253 0.037110 0.079942 0.087266 0.095947 0.102131 0.115119 0.131430 0.134093 0.140596 0.150377 0.164378 0.166228 0.168043 0.177756 0.183814 0.189729 0.199774 0.205786 0.222416 0.224584 0.235426 0.246202 0.248128 0.258490 0.268115 0.273654 0.290903 0.296475 0.308520 0.333189 0.347433 0.355479 0.375006 0.386122 0.401061 0.411426 0.416919 0.445353 0.454285 0.479782 0.492044 0.505656 0.518802 0.526266 0.547291 0.580359 0.602288 0.617128 0.707919 0.732630 0.763257 0.803237 0.822222 0.834678 0.842288 0.863150 0.869681 0.886594 0.919460 0.929470 0.993738 1.016738 1.043610 1.057626 1.071931 1.089384 1.101982 1.107396 1.132674 1.135928 1.189995 1.209197 1.276841 1.312165 1.343558 1.414831 1.650343 1.713213 1.763766 22.368375 22.502841 22.515495 22.548055 22.604110 22.638607 22.655783 22.686294 41.499086 41.544130 41.566006 29.115615 29.116398 29.116834 15.956440 15.955875 15.958385 15.956826 15.955935 15.957287 15.957934 15.956313 2.483596 2.670035 2.820304 1.437324 1.453770 1.612844 1.528885 1.468713 1.503967 1.499862 1.598485 1.241182 1.304475 1.685570 1.406448 2.008192 1.310705 1.219156 1.241883 1.321183 1.708224 1.371834 1.587219 1.637074 1.368178 1.992009 1.439699 1.357846 2.302113 2.416749 2.253481 2.087920 2.321453 1.952326 1.218618 1.270353 1.153569 1.182207 1.167394 1.402323 1.609508 1.272555 1.488328 1.579419 1.216596 1.091395 1.031373 1.276685 1.487541 1.149000 1.218690 1.521184 1.684947 1.339768 1.936488 1.250265 1.436256 1.647568 1.476809 1.503387 1.899414 1.648744 1.604004 1.914922 1.987844 1.803717 2.384335 2.218565 2.266717 2.058940 1.854273 2.283789 2.051866 1.966235 2.698144 2.160344 2.605668 2.405524 2.331358 2.062808 1.958814 2.466997 2.577986 2.640640 2.554198 2.751907 2.586431 2.851178 2.696239 2.759580 3.007913 2.947085 3.103702 3.108424 2.789535 2.570210 2.775209 2.713048 2.761235 2.642714 2.770815 2.676185 2.640866 2.703092 2.844222 2.911538 3.228412 2.830668 2.829787 5.127333 5.204874 5.422834 57.407501 57.392191 57.408066 57.407406 57.402669 57.397301 57.380332 57.384761 105.848805 105.841692 105.840127 5.345096922246D+02 PT2372.800S 2017-08-27T22:47:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C H H H H H H H H H H H H -0.147721 -0.240362 -0.192803 0.177638 -0.527026 -0.450136 -0.505366 0.079951 -0.767404 0.201847 -0.522408 0.227567 0.256806 0.233105 0.228415 0.245954 0.267751 0.243705 0.224159 0.244076 0.237516 0.245037 0.239700 0.00000 -9.95328 -9.93910 -9.91133 -9.90445 -9.90064 -9.89251 -1.01438 -0.96647 -0.93463 -0.77755 -0.70746 -0.65985 -0.63216 -0.59899 -0.54777 -0.51728 -0.48477 -0.44275 -0.42779 -0.42262 -0.41298 -0.40742 -0.38997 -0.38227 -0.37189 -0.35666 -0.34931 -0.33878 -0.33039 -0.31700 -0.31202 -0.30409 -0.29922 -0.29101 -0.26173 -0.23227 -0.20753 -0.08417 -0.04025 0.03711 0.07994 0.08727 0.09595 0.10213 0.11512 0.13143 0.13409 0.14060 0.15038 0.16438 0.16623 0.16804 0.17776 0.18381 0.18973 0.19977 0.20579 0.22242 0.22458 0.23543 0.24620 0.24813 0.25849 0.26812 0.27365 0.29090 0.29647 0.30852 0.33319 0.34743 0.35548 0.37501 0.38612 0.40106 0.41143 0.41692 0.44535 0.45428 0.47978 0.49204 0.50566 0.51880 0.52627 0.54729 0.58036 0.60229 0.61713 0.70792 0.73263 0.76326 0.80324 0.82222 0.83468 0.84229 0.86315 0.86968 0.88659 0.91946 0.92947 0.99374 1.01674 1.04361 1.05763 1.07193 1.08938 1.10198 1.10740 1.13267 1.13593 1.19000 1.20920 1.27684 1.31217 1.34356 1.41483 1.65034 1.71321 1.76377 22.36838 22.50284 22.51550 22.54806 22.60411 22.63861 22.65578 22.68629 41.49909 41.54413 41.56601 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 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13255 0.85910 0.98116 0.85206 1.20381 1.07634 1.08549 0.39781 0.20537 0.37215 1.13241 0.85925 0.95285 0.89590 1.02631 1.17998 1.20730 0.21152 0.37503 0.41463 1.13253 0.85915 0.97537 0.85688 1.25443 1.07713 1.04558 0.42378 0.31363 0.29739 1.17435 0.81386 0.72579 0.55709 0.84804 0.87829 0.86567 0.02598 -0.02064 -0.00217 1.17430 0.81420 0.72244 0.65873 0.88764 0.88194 0.88728 0.17611 0.16070 0.12366 1.17428 0.81428 0.72320 0.63024 0.91234 0.86142 0.88934 0.20670 0.09941 0.13699 1.17426 0.81420 0.72692 0.63366 0.89087 0.87393 0.91759 0.15108 0.08581 0.22503 1.17477 0.81372 0.79707 0.39220 0.81266 0.86699 0.73254 0.12036 0.05116 0.13318 1.17424 0.81429 0.72473 0.72123 0.92986 0.93863 0.84270 0.21824 0.23467 0.13517 1.17466 0.81385 0.80289 0.26582 0.84226 0.77382 0.81298 0.06497 0.10318 0.12708 1.17437 0.81431 0.75212 0.67468 0.75210 0.98220 0.89501 0.10250 0.19945 0.15643 0.51371 0.27312 0.51206 0.23803 0.51463 0.26331 0.51174 0.22986 0.50451 0.25328 0.50721 0.23467 0.50576 0.22585 0.51040 0.27760 0.50969 0.27071 0.51281 0.25020 0.50970 0.24753 0.50973 0.24918 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 O O O C C C C C C C C H H H H H H H H H H H H -0.165823 -0.255174 -0.235863 0.133724 -0.486985 -0.448197 -0.493335 0.105354 -0.733760 0.218506 -0.503170 0.213174 0.249913 0.222059 0.258404 0.242207 0.258119 0.268390 0.212002 0.219604 0.236995 0.242770 0.241085 0.00000 2.15271433e-02 5.56974071e-01 -2.35563497e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0547 1.4157 -0.5987 1.5381 -53.5859 -74.3756 -63.9442 -6.0970 0.5703 -3.8319 10.3827 -10.4070 0.0243 -6.0970 0.5703 -3.8319 7.0844 -24.6178 15.9982 -4.0970 -18.0340 11.9473 -10.1743 -16.5361 0.7998 -6.2898 -1057.1897 -574.3129 -436.8966 33.8604 14.5488 37.1037 -25.9464 -12.8515 -27.1196 -294.5028 -274.5819 -168.1723 -19.5681 -11.5201 18.0338 0 -537.0485819 2.637E-9 8.355E-5 7.7192843,-7.7373825,0.0180982,-4.5329453,0.4239759,-2.8488983 C01 [X(C8H12O3)] 0.0215271 0.5569741 -0.2355635 @ -0.000020462 0.000033322 0.000019100 -0.000094687 -0.000155967 -0.000173368 -0.000023472 -0.000197138 -0.000169101 -0.000008240 -0.000051702 -0.000071650 0.000015248 -0.000015715 -0.000086378 0.000035232 -0.000053767 -0.000002940 -0.000058078 -0.000000351 -0.000028984 0.000059907 0.000001176 -0.000030154 0.000008141 0.000008913 0.000094828 -0.000046474 0.000354425 0.000279057 0.000216686 0.000093791 0.000196676 -0.000000614 0.000001131 0.000017105 0.000004587 -0.000011789 -0.000000875 0.000001267 0.000000533 0.000003441 -0.000017361 0.000029084 0.000014683 0.000012570 -0.000000446 0.000022388 0.000020601 0.000011661 0.000013778 -0.000023544 -0.000000394 -0.000006277 0.000000725 -0.000036887 -0.000017576 -0.000025866 0.000023004 -0.000005571 -0.000007947 -0.000000702 -0.000005837 -0.000024392 -0.000019017 -0.000026469 -0.000023827 -0.000013165 -0.000035875 144.0838 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000121785 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14699.inp" -scrdir="/scratch/" chk=000121785-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 000121785 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000348 0.000115 0.017317 0.006114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.244805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.3567247734 134 312 134 42 42 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 23 23 23 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 0 144.0838 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.309023 0.000000 4.131292 2.322382 0.000000 2.507472 2.425914 2.489751 0.000000 3.643719 3.755704 2.849331 1.554191 0.000000 3.663773 4.456122 3.162855 2.479785 1.555615 0.000000 2.484994 4.376397 3.760098 2.539121 2.449821 1.546089 0.000000 1.248627 3.137477 3.313756 1.580093 2.447181 2.451573 1.533501 0.000000 2.975655 2.763554 3.689829 1.546223 2.620685 3.842216 3.750979 2.560296 0.000000 3.183584 1.390374 1.255618 1.539409 2.528559 3.171142 3.403395 2.502170 2.555312 0.000000 4.507024 1.483048 2.726458 3.797859 4.954215 5.494885 5.503012 4.410543 4.214293 2.433869 0.000000 3.994788 4.521129 3.919698 2.175803 1.107035 2.199638 2.865930 2.909566 2.672531 3.450607 5.829530 0.000000 4.569495 3.914427 2.632204 2.216948 1.102177 2.217091 3.415414 3.399450 3.136155 2.648712 4.917620 1.790518 0.000000 4.556454 5.531386 4.127649 3.442209 2.219657 1.103122 2.216112 3.386177 4.650515 4.225678 6.567907 2.462985 2.716423 0.000000 4.095433 4.339923 2.607271 2.891114 2.184285 1.103011 2.189906 2.952743 4.395194 3.019711 5.118886 3.084749 2.439208 1.787090 0.000000 2.845193 5.219098 4.784317 3.182384 2.959243 2.211770 1.109143 2.144305 4.077748 4.318346 6.448737 2.964048 4.002899 2.448572 3.086258 0.000000 2.784696 4.771725 4.081507 3.375252 3.409189 2.248156 1.104171 2.179411 4.650740 3.895737 5.699645 3.940292 4.259748 2.815607 2.463070 1.774417 0.000000 2.719357 2.494763 4.064598 2.187788 3.556312 4.584281 4.206218 2.773401 1.100931 2.819044 3.890852 3.702454 4.098348 5.479260 5.049433 4.555262 4.950000 0.000000 3.201265 3.828714 4.574005 2.184015 2.824751 3.979586 3.786010 2.815310 1.104788 3.508221 5.296366 2.444603 3.502015 4.595927 4.755487 3.803476 4.778390 1.791701 0.000000 4.030620 2.972787 3.796549 2.197454 2.949607 4.386330 4.608683 3.532589 1.104207 2.812338 4.257060 2.986114 3.088137 5.136349 4.839278 4.985514 5.528096 1.792030 1.791077 0.000000 4.844350 2.056660 3.790752 4.480109 5.784825 6.392226 6.236527 4.993874 4.597765 3.309307 1.098575 6.566576 5.821081 7.479960 6.104444 7.109713 6.427201 4.036512 5.653887 4.638613 0.000000 4.531001 2.131395 2.712205 4.127891 5.183960 5.411093 5.350379 4.445824 4.844339 2.722135 1.102852 6.152694 5.202611 6.477889 4.883642 6.365173 5.337686 4.557740 5.874976 5.044636 1.816595 0.000000 5.354384 2.132748 2.712320 4.172563 5.096989 5.754008 6.039175 5.063162 4.577021 2.734957 1.102968 5.985257 4.818217 6.765516 5.302265 7.005962 6.310497 4.439320 5.677747 4.370496 1.817957 1.797807 0.000000 C8H12O3 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 0 144.0838 AuxInfo=1/0/N:9,11,6,7,5,8,10,4,1,3,2/CRV:6.3,7.3,9.1,10.1/rA:23O1OO1CCCCC3CC3CHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s4;s2s3s4;s2;s5;s5;s6;s6;s7;s7;s9;s9;s9;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6059581 0.8865336 0.7885926 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= 4095 NPrTT= 20770 LenC2= 3962 LenP2D= 14087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.88D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -536.762866976946 -536.845891581782 -0.083024604836 -536.916719466421 -0.070827884639 -536.454993107776 0.461726358645 -537.014205052118 -0.559211944343 -537.045750268911 -0.031545216792 -537.048317883156 -0.002567614245 -537.048444403630 -0.000126520474 -537.048451285234 -0.000006881604 -537.048537943363 -0.000086658129 -537.048538066508 -0.000000123145 -537.048538046950 0.000000019558 -537.048538096467 -0.000000049517 -537.048538102671 -0.000000006205 -537.048538102824 -0.000000000153 -537.048538102855 -0.000000000031 -537.048538102858 -0.000000000002 -537.048538103 17 5.345099009348e+02 -2.558097849232e+03 8.351826854213e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215219. IVT= 74564 IEndB= 74564 NGot= 2818572288 MDV= 2777587190 LenX= 2777587190 LenY= 2777568793 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2818571920 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147492. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.37D-15 1.39D-09 XBig12= 1.36D+02 3.73D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.37D-15 1.39D-09 XBig12= 7.19D+01 2.13D+00. 69 vectors produced by pass 2 Test12= 5.37D-15 1.39D-09 XBig12= 1.60D-01 3.61D-02. 69 vectors produced by pass 3 Test12= 5.37D-15 1.39D-09 XBig12= 6.76D-05 6.66D-04. 37 vectors produced by pass 4 Test12= 5.37D-15 1.39D-09 XBig12= 2.98D-09 4.03D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.39D-09 XBig12= 1.85D-13 3.64D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.385 3.769 90.449 1.038 -0.648 79.544 153.039 9.074 184.340 -0.012 -5.392 126.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT553S 2017-08-27T22:48:36.000+02:00 -18.81228 -18.76946 -18.76525 -10.03300 -9.99867 -9.95328 -9.93910 -9.91133 -9.90443 -9.90064 -9.89250 -1.01439 -0.96647 -0.93463 -0.77755 -0.70746 -0.65985 -0.63216 -0.59899 -0.54777 -0.51728 -0.48477 -0.44274 -0.42779 -0.42262 -0.41298 -0.40741 -0.38997 -0.38226 -0.37189 -0.35665 -0.34930 -0.33877 -0.33039 -0.31700 -0.31202 -0.30409 -0.29922 -0.29101 -0.26172 -0.23227 -0.20753 -0.08417 -0.04026 0.03711 0.07995 0.08727 0.09595 0.10214 0.11513 0.13143 0.13409 0.14060 0.15038 0.16438 0.16623 0.16805 0.17775 0.18382 0.18972 0.19978 0.20579 0.22242 0.22459 0.23544 0.24621 0.24812 0.25849 0.26814 0.27365 0.29090 0.29648 0.30852 0.33319 0.34742 0.35550 0.37499 0.38610 0.40108 0.41141 0.41692 0.44538 0.45429 0.47978 0.49209 0.50566 0.51885 0.52629 0.54732 0.58036 0.60229 0.61718 0.70792 0.73266 0.76325 0.80324 0.82223 0.83469 0.84230 0.86310 0.86967 0.88661 0.91946 0.92947 0.99375 1.01674 1.04361 1.05765 1.07193 1.08938 1.10198 1.10740 1.13267 1.13593 1.18999 1.20919 1.27685 1.31217 1.34355 1.41483 1.65035 1.71324 1.76379 22.36838 22.50284 22.51550 22.54806 22.60411 22.63861 22.65579 22.68630 41.49909 41.54413 41.56601 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 O O O C C C C C C C C H H H H H H H H H H H H -0.165877 -0.255164 -0.235856 0.133999 -0.487016 -0.448177 -0.493444 0.105369 -0.733780 0.218466 -0.503216 0.213148 0.249858 0.222063 0.258371 0.242243 0.258146 0.268381 0.211995 0.219599 0.237005 0.242785 0.241100 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.165877 -0.255164 -0.235856 0.133999 -0.024010 0.032258 0.006945 0.105369 -0.033805 0.218466 0.217674 0.00000 -8.09565458e-02 -3.90942886e-01 4.54547879e-01 1.04385081e+02 3.76853360e+00 9.04489429e+01 1.03772735e+00 -6.48021672e-01 7.95439966e+01 -23.5190 -12.8955 -8.5225 -0.0006 0.0006 0.0006 36.0359 69.7526 93.4022 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 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 35.6457 69.6653 93.3915 105.7080 161.0899 186.7208 195.2081 218.4981 253.5978 313.1407 323.9913 388.6488 450.6960 484.4070 575.3121 585.3736 601.5313 665.5585 737.4554 796.3398 804.9349 876.9787 894.6596 935.0168 954.0520 1019.4734 1034.2545 1053.4903 1054.4414 1111.7958 1116.2974 1141.0772 1149.4580 1188.6270 1190.7257 1215.1848 1240.0684 1272.6352 1308.2176 1319.1411 1389.3565 1421.1385 1426.0399 1452.5598 1457.6408 1462.3094 1470.0039 1474.0475 1478.0847 1605.7978 1663.6389 2987.6887 2994.5414 3003.3292 3005.4120 3028.0588 3063.3934 3082.0202 3087.0155 3097.0657 3107.6158 3119.6797 3152.3019 5.6258 3.8713 1.6816 1.6336 2.3868 1.3687 2.7247 2.1212 3.4446 3.8121 2.3310 5.0927 4.5164 2.8096 3.4059 5.4042 2.6946 4.5776 5.0322 3.3598 1.8438 1.9339 2.3157 3.3321 2.3624 1.8122 2.1020 1.7933 1.9784 1.5431 2.0137 2.6880 1.6646 1.6088 2.6851 2.1654 1.5674 1.3992 1.3900 1.3880 1.1818 1.1846 1.0784 1.0503 1.0890 1.0511 1.0496 1.0569 1.0928 9.0359 12.1950 1.0650 1.0373 1.0631 1.0297 1.0617 1.0954 1.0997 1.1006 1.1049 1.1046 1.0992 1.1048 0.0042 0.0111 0.0086 0.0108 0.0365 0.0281 0.0612 0.0597 0.1305 0.2202 0.1442 0.4532 0.5405 0.3884 0.6642 1.0911 0.5745 1.1947 1.6124 1.2553 0.7039 0.8763 1.0921 1.7163 1.2669 1.1097 1.3248 1.1726 1.2960 1.1238 1.4784 2.0621 1.2958 1.3392 2.2430 1.8839 1.4201 1.3352 1.4016 1.4230 1.3441 1.4096 1.2921 1.3056 1.3632 1.3243 1.3363 1.3531 1.4067 13.7279 19.8862 5.6012 5.4805 5.6496 5.4800 5.7355 6.0566 6.1543 6.1795 6.2439 6.2848 6.3028 6.4683 3.0351 5.8866 1.5173 0.3113 0.5441 0.8021 9.4073 3.6999 0.7142 16.5140 1.7905 2.5506 5.1177 2.3915 5.7805 4.7211 1.1669 4.2246 3.8881 21.6540 23.3741 3.3251 2.0310 17.8925 12.1931 12.2531 35.4560 5.6773 73.5159 77.2554 170.8738 46.2822 47.1467 10.4235 1.7620 29.5422 26.1809 8.1165 3.4719 1.9810 9.8614 19.7582 19.9346 14.0317 9.0598 10.2892 15.8848 24.2975 22.4720 215.9157 115.1218 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