Gaussian 09 GINC-KIMIK2019 CBGUSER 000174366 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.07030319999996 0 1 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18653.inp" -scrdir="/scratch/" chk=000174366.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 000174366 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 19 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 10 8 13 7 20 9 21 11 26 12 8 9 14 10 15 11 16 12 17 18 19 22 23 24 25 1.3654 1.4271 1.4191 1.4261 0.9719 1.4292 0.9726 1.4244 0.9725 1.2271 1.5398 1.5416 1.0975 1.5323 1.0981 1.5276 1.0959 1.5083 1.0922 1.0935 1.0949 1.1033 1.0936 1.095 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 9 11 3 3 3 8 8 9 2 2 2 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 18 6 6 10 2 2 2 23 23 24 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 20 21 26 8 9 14 9 14 14 7 10 15 10 15 15 7 11 16 11 16 16 8 12 17 12 17 17 9 18 19 18 19 19 10 22 22 23 24 25 24 25 25 111.3162 107.756 107.8374 107.0177 108.3642 110.128 107.8111 112.8326 107.8917 109.6623 108.9154 109.2378 108.555 114.3488 107.6022 108.0326 109.049 108.3896 107.1974 112.8442 110.8115 108.366 107.6914 109.9942 105.3989 112.9814 113.4067 107.0938 108.7388 107.8674 107.7643 111.76 111.0782 109.4933 123.324 120.6809 115.9866 111.2834 112.3691 107.3923 111.345 106.6007 107.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 20 20 20 21 21 21 26 26 26 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 4 4 4 7 7 7 16 16 16 1 1 8 8 17 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 10 15 23 24 25 8 9 14 7 11 16 9 18 19 2 10 15 2 10 15 2 10 15 4 11 16 4 11 16 4 11 16 1 12 17 1 12 17 1 12 17 5 18 19 5 18 19 5 18 19 6 22 6 22 6 22 178.5969 -55.869 61.7107 84.064 -41.5785 -159.62 162.3646 -73.7784 45.8355 -60.2984 62.905 179.6794 -179.6943 58.9288 -59.1989 64.8874 -57.6179 -177.6209 -57.333 -179.8383 60.1588 -178.6355 58.8591 -61.1438 178.1978 57.6925 -64.0358 -60.5781 178.9166 57.1883 59.7145 -60.7908 177.4809 174.1406 -64.1834 57.9225 -63.5296 58.1463 -179.7477 56.2325 177.9085 -59.9855 60.7216 179.6853 -57.7051 -178.3967 -59.433 63.1767 -55.2976 63.6661 -173.7243 3.9187 -175.0235 -116.4504 64.6074 117.9679 -60.9743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5102 LenP2D= 17411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.57D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00261 0.00454 0.00509 0.00605 0.00707 0.00923 0.01326 0.01501 0.01677 0.04102 0.04387 0.04515 0.04639 0.04914 0.05226 0.05319 0.05662 0.05921 0.06091 0.06391 0.07233 0.07662 0.08221 0.10112 0.10504 0.10942 0.11070 0.13123 0.14929 0.15493 0.15812 0.16055 0.16222 0.16273 0.16664 0.17085 0.17641 0.17813 0.18522 0.19330 0.20930 0.22165 0.23335 0.24805 0.26475 0.28142 0.29512 0.30272 0.32326 0.33225 0.33469 0.33923 0.34127 0.34160 0.34209 0.34290 0.34331 0.34464 0.34565 0.34793 0.38085 0.38498 0.41647 0.42299 0.43087 0.44913 0.46997 0.51958 0.53016 0.53454 0.91729 RFO step: Lambda=-9.15651109D-08. 1 2 0.00106070 0.00000080 0.00000068 0.00000004 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 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 2.76976 2.77189 2.78798 2.78564 1.87416 2.78559 1.88209 2.79611 1.86595 2.36764 2.93910 2.89507 2.09605 2.91789 2.09343 2.89793 2.09359 2.90625 2.09341 2.08727 2.09811 2.10139 2.09644 2.08812 2.08098 1.98848 1.90975 1.84022 1.92982 1.94022 1.85895 1.92825 1.95785 1.87466 1.90432 1.98153 1.82349 1.93017 1.92553 1.88226 1.92072 1.85556 1.90964 1.92035 1.96214 1.90929 1.90632 1.88807 1.91361 1.86419 1.98112 1.91421 1.89909 1.81318 1.95247 1.92595 1.92174 1.92816 1.92014 2.15302 2.15034 1.97771 1.93309 1.92803 1.84030 1.91639 1.90962 1.93533 1.89988 -2.28459 -0.21856 1.13860 -0.98862 -3.08057 1.46199 -2.68359 -0.61760 -2.80513 -0.68214 1.41232 -3.14128 1.06951 -1.07436 1.32495 -0.71498 -2.81321 -0.75440 -2.79433 1.39063 -2.84685 1.39640 -0.70183 3.11135 1.02220 -1.09882 -1.04537 -3.13452 1.02764 1.02971 -1.05944 3.10272 -3.04893 -0.92110 1.20709 -0.91316 1.21467 -2.94032 1.16179 -2.99357 -0.86537 0.88361 2.97698 -1.18178 2.94105 -1.24877 0.87565 -1.21942 0.87394 2.99836 -0.36703 2.84247 -2.48059 0.72891 1.66601 -1.40767 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00007 -0.00015 -0.00007 -0.00003 -0.00001 -0.00009 0.00009 0.00002 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00011 0.00000 -0.00019 0.00003 -0.00001 -0.00005 0.00006 0.00005 0.00001 -0.00002 -0.00001 0.00010 -0.00007 0.00009 0.00005 0.00000 0.00000 -0.00008 0.00004 0.00000 -0.00010 0.00013 0.00016 0.00009 -0.00009 -0.00020 0.00007 -0.00004 0.00009 -0.00004 0.00000 -0.00008 -0.00007 0.00017 0.00012 0.00007 -0.00021 -0.00007 -0.00015 -0.00001 0.00000 -0.00002 0.00016 0.00002 0.00022 -0.00004 -0.00017 0.00004 0.00002 0.00006 -0.00011 -0.00004 0.00004 0.00076 0.00090 0.00082 -0.00057 -0.00046 -0.00056 0.00050 0.00043 0.00042 0.00036 0.00033 0.00027 -0.00038 -0.00027 -0.00029 -0.00050 -0.00066 -0.00042 -0.00047 -0.00063 -0.00040 -0.00045 -0.00061 -0.00037 -0.00001 0.00001 0.00014 0.00000 0.00002 0.00015 0.00000 0.00002 0.00015 -0.00030 -0.00009 -0.00029 -0.00029 -0.00008 -0.00028 -0.00046 -0.00025 -0.00045 -0.00054 -0.00065 -0.00053 -0.00050 -0.00061 -0.00049 -0.00058 -0.00069 -0.00057 0.00130 0.00120 0.00123 0.00113 0.00151 0.00140 0.00001 -0.00008 0.00002 -0.00006 0.00000 -0.00007 0.00001 0.00013 0.00005 0.00001 -0.00007 0.00001 0.00003 0.00004 0.00000 0.00007 -0.00001 -0.00017 0.00003 0.00002 -0.00001 0.00004 -0.00007 -0.00002 0.00005 0.00003 0.00013 -0.00017 -0.00002 0.00010 -0.00004 0.00003 -0.00009 -0.00001 0.00001 -0.00006 0.00015 0.00002 0.00003 -0.00009 -0.00006 -0.00007 0.00013 0.00001 0.00005 -0.00006 -0.00006 -0.00012 0.00016 0.00003 0.00009 -0.00008 -0.00007 0.00014 -0.00013 0.00003 -0.00003 -0.00003 0.00003 0.00016 0.00000 -0.00016 -0.00001 -0.00011 -0.00004 0.00021 0.00007 -0.00013 0.00043 0.00054 0.00057 -0.00007 -0.00025 -0.00002 -0.00007 -0.00014 -0.00014 -0.00029 -0.00020 -0.00018 0.00277 0.00279 0.00283 -0.00018 -0.00036 -0.00026 -0.00015 -0.00033 -0.00022 -0.00010 -0.00027 -0.00017 0.00045 0.00031 0.00039 0.00050 0.00036 0.00044 0.00044 0.00030 0.00038 -0.00023 -0.00006 -0.00015 -0.00019 -0.00002 -0.00012 -0.00032 -0.00014 -0.00024 0.00065 0.00055 0.00055 0.00067 0.00058 0.00058 0.00059 0.00050 0.00050 0.00092 0.00096 0.00090 0.00094 0.00100 0.00104 -0.00005 -0.00022 -0.00005 -0.00009 -0.00002 -0.00016 0.00010 0.00015 0.00000 0.00000 -0.00009 -0.00001 0.00002 0.00007 0.00000 0.00018 -0.00001 -0.00036 0.00006 0.00000 -0.00006 0.00011 -0.00002 -0.00001 0.00003 0.00001 0.00024 -0.00024 0.00007 0.00015 -0.00004 0.00003 -0.00017 0.00003 0.00000 -0.00016 0.00028 0.00018 0.00012 -0.00017 -0.00025 0.00000 0.00010 0.00010 0.00000 -0.00006 -0.00013 -0.00019 0.00032 0.00015 0.00016 -0.00030 -0.00014 -0.00001 -0.00014 0.00002 -0.00005 0.00013 0.00006 0.00037 -0.00004 -0.00033 0.00003 -0.00009 0.00002 0.00010 0.00002 -0.00008 0.00119 0.00144 0.00139 -0.00064 -0.00072 -0.00058 0.00044 0.00029 0.00028 0.00007 0.00013 0.00009 0.00239 0.00253 0.00254 -0.00069 -0.00103 -0.00068 -0.00062 -0.00096 -0.00062 -0.00054 -0.00088 -0.00054 0.00044 0.00033 0.00053 0.00050 0.00038 0.00059 0.00044 0.00032 0.00053 -0.00053 -0.00015 -0.00044 -0.00048 -0.00010 -0.00039 -0.00078 -0.00040 -0.00069 0.00011 -0.00009 0.00003 0.00017 -0.00003 0.00009 0.00001 -0.00019 -0.00007 0.00222 0.00216 0.00213 0.00206 0.00251 0.00244 2.76970 2.77166 2.78793 2.78555 1.87414 2.78544 1.88219 2.79626 1.86596 2.36763 2.93901 2.89507 2.09607 2.91795 2.09343 2.89812 2.09359 2.90589 2.09347 2.08728 2.09805 2.10150 2.09641 2.08812 2.08101 1.98849 1.90998 1.83997 1.92989 1.94037 1.85891 1.92828 1.95768 1.87469 1.90432 1.98137 1.82377 1.93035 1.92566 1.88209 1.92047 1.85556 1.90973 1.92045 1.96214 1.90923 1.90619 1.88788 1.91394 1.86434 1.98128 1.91392 1.89895 1.81317 1.95233 1.92597 1.92169 1.92829 1.92019 2.15339 2.15030 1.97739 1.93312 1.92794 1.84031 1.91649 1.90965 1.93525 1.90107 -2.28315 -0.21717 1.13797 -0.98933 -3.08115 1.46243 -2.68330 -0.61732 -2.80506 -0.68201 1.41241 -3.13889 1.07204 -1.07182 1.32427 -0.71600 -2.81389 -0.75502 -2.79529 1.39001 -2.84740 1.39552 -0.70237 3.11180 1.02253 -1.09829 -1.04487 -3.13414 1.02823 1.03015 -1.05912 3.10325 -3.04947 -0.92126 1.20665 -0.91364 1.21457 -2.94071 1.16101 -2.99396 -0.86606 0.88372 2.97689 -1.18176 2.94122 -1.24880 0.87574 -1.21941 0.87375 2.99829 -0.36481 2.84463 -2.47846 0.73098 1.66852 -1.40523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000018 0.005389 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.303458e-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 R24 R25 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 10 8 13 7 20 9 21 11 26 12 8 9 14 10 15 11 16 12 17 18 19 22 23 24 25 1.4657 1.4668 1.4753 1.4741 0.9918 1.4741 0.996 1.4796 0.9874 1.2529 1.5553 1.532 1.1092 1.5441 1.1078 1.5335 1.1079 1.5379 1.1078 1.1045 1.1103 1.112 1.1094 1.105 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 8 7 9 11 3 3 3 8 8 9 2 2 2 7 7 10 4 4 4 7 7 11 1 1 1 8 8 12 5 5 5 9 9 18 6 6 10 2 2 2 23 23 24 2 3 4 5 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 13 13 13 8 8 8 20 20 20 21 21 21 26 26 26 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 2 2 2 7 7 7 15 15 15 4 4 4 7 7 7 16 16 16 1 1 8 8 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 8 8 8 13 13 13 7 7 7 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 10 15 23 24 25 8 9 14 7 11 16 9 18 19 2 10 15 2 10 15 2 10 15 4 11 16 4 11 16 4 11 16 1 12 17 1 12 17 1 12 17 5 18 19 5 18 19 5 18 19 6 22 6 22 6 108.8553 -130.8973 -12.5223 65.2371 -56.6435 -176.5039 83.7659 -153.7583 -35.386 -160.7223 -39.0837 80.9199 -179.9822 61.2786 -61.5564 75.9142 -40.9652 -161.185 -43.2238 -160.1032 79.677 -163.1127 80.0079 -40.2119 178.2674 58.5678 -62.9579 -59.8954 -179.595 58.8793 58.9981 -60.7014 177.7729 -174.6911 -52.7754 69.1612 -52.32 69.5957 -168.4678 66.5656 -171.5186 -49.5821 50.6274 170.5685 -67.7113 168.5096 -71.5494 50.1709 -69.8678 50.0733 171.7936 -21.0295 162.8615 -142.1273 41.7637 95.4555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 183.07030319999996 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583049 0.000000 3.479597 2.848528 0.000000 4.576052 3.458705 3.671230 0.000000 6.612888 5.132214 4.232354 2.793629 0.000000 2.662937 4.100535 2.987782 5.971752 7.151383 0.000000 2.949597 2.414956 1.426065 2.420205 3.787453 3.618762 0.000000 2.341718 1.427056 2.405861 2.957074 4.966686 3.473037 1.539772 0.000000 4.356237 2.921223 2.433750 1.429239 2.400170 5.108090 1.541578 2.567006 0.000000 1.365356 2.413575 2.936913 4.375472 6.321173 2.411282 2.581527 1.532285 3.950381 0.000000 5.361422 4.330307 2.941510 2.398751 1.424437 5.794565 2.557083 3.931341 1.527638 5.138310 0.000000 2.355300 2.971398 2.665146 5.298781 6.709270 1.227094 3.071736 2.535256 4.499121 1.508292 5.447819 0.000000 3.982609 1.419067 4.153293 4.484998 6.417016 4.674379 3.699074 2.350008 4.232221 2.772375 5.697188 3.452005 0.000000 2.621409 3.347499 2.048301 2.671446 4.114054 3.663548 1.097468 2.147938 2.172423 2.797333 2.810625 3.393019 4.487260 0.000000 2.550172 2.059027 3.338525 2.598318 5.083249 4.350354 2.144600 1.098087 2.781234 2.143690 4.202797 3.460235 2.604173 2.451703 0.000000 4.937749 2.587944 2.739680 2.042070 2.595271 5.440200 2.185882 2.807290 1.095942 4.247109 2.142383 4.680297 3.863812 3.086103 3.122878 0.000000 1.961911 2.705837 3.940623 5.030925 7.168266 3.067980 3.542587 2.206922 4.769349 1.092212 6.072863 2.106257 2.466692 3.802449 2.523082 4.937486 0.000000 5.622065 4.527406 2.644046 3.362835 2.044650 5.535583 2.826794 4.255472 2.183577 5.302649 1.093509 5.302732 5.942440 3.180404 4.765989 2.523277 6.282823 0.000000 5.274506 4.968434 3.352135 2.651478 2.044365 5.910390 2.846393 4.275544 2.176115 5.333510 1.094873 5.720484 6.298215 2.659075 4.428419 3.062028 6.310881 1.787050 0.000000 3.996326 3.783210 0.971937 3.952079 4.029811 3.395098 1.955431 3.231722 2.697984 3.713602 2.678370 3.380078 5.111217 2.199295 4.049984 3.171740 4.767986 2.191306 2.916788 0.000000 4.365788 4.059984 3.872322 0.972559 3.126857 5.960222 2.572498 3.238732 1.959634 4.461511 2.572168 5.436246 5.064808 2.400755 2.798154 2.845886 5.174938 3.574364 2.402897 4.009465 0.000000 3.348064 2.793226 2.945536 5.655847 6.892626 2.025968 3.530205 2.912308 4.753965 2.224947 5.740099 1.103268 3.144078 4.113451 3.902939 4.680411 2.533272 5.500637 6.195419 3.748699 5.963360 0.000000 3.941119 2.082356 4.363976 5.374213 7.213943 4.220236 4.176615 2.824294 4.972767 2.663976 6.367674 3.016957 1.093561 4.902109 3.274676 4.655897 2.145855 6.481048 6.935084 5.330577 5.874001 2.559604 0.000000 3.856106 2.096574 4.722248 4.392217 6.682211 5.134225 3.976776 2.514497 4.476644 2.908413 5.996655 3.962404 1.095036 4.581673 2.303852 4.270738 2.428513 6.410142 6.473919 5.637054 4.874746 3.901532 1.807405 0.000000 5.065746 2.034813 4.813375 4.908407 6.617406 5.593281 4.428006 3.254558 4.666364 3.840711 6.093765 4.371114 1.094586 5.320356 3.457671 4.064444 3.538229 6.318824 6.820219 5.757653 5.624754 3.873998 1.754411 1.766078 0.000000 7.278357 6.004616 4.772726 3.665260 0.972457 7.673663 4.489091 5.785181 3.238370 7.064350 1.945637 7.352631 7.324751 4.697464 5.944407 3.489417 7.965919 2.264750 2.265637 4.391583 3.843712 7.560947 8.079456 7.615730 7.539051 0.000000 1.1898121 0.4647377 0.4085215 -18.76455 -9.98985 -9.98641 -9.97387 -9.97141 -9.95656 -9.95618 -9.94724 -1.12485 -0.98528 -0.97114 -0.96881 -0.96067 -0.94531 -0.73999 -0.70257 -0.67006 -0.63245 -0.58644 -0.56187 -0.52605 -0.50870 -0.49329 -0.47582 -0.46770 -0.45567 -0.45173 -0.43566 -0.43103 -0.41531 -0.39502 -0.38604 -0.36949 -0.36253 -0.36172 -0.34293 -0.32829 -0.31477 -0.30869 -0.29461 -0.27934 -0.27828 -0.25154 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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 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|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 -24.26877 -18.77994 -18.77748 -18.76568 -18.76512 -18.76455 -9.98985 -9.98641 -9.97387 -9.97141 -9.95656 -9.95618 -9.94724 -1.12485 -0.98528 -0.97114 -0.96881 -0.96067 -0.94531 -0.73999 -0.70257 -0.67006 -0.63245 -0.58644 -0.56187 -0.52605 -0.50870 -0.49329 -0.47582 -0.46770 -0.45567 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AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674574 0.000000 3.039491 3.153503 0.000000 4.831109 3.272667 3.686370 0.000000 6.549126 5.106777 4.269616 2.668393 0.000000 2.774863 4.064769 3.183607 6.265254 7.387873 0.000000 2.836020 2.528306 1.474097 2.405993 3.764488 3.986010 0.000000 2.438142 1.466819 2.499520 2.906689 4.923342 3.677052 1.555307 0.000000 4.350841 2.904319 2.409059 1.474073 2.372808 5.270043 1.532008 2.562191 0.000000 1.465693 2.380809 2.804473 4.407642 6.240188 2.460496 2.543908 1.544079 3.885960 0.000000 5.249156 4.376161 2.889279 2.455063 1.479635 6.059858 2.547735 3.934307 1.533519 5.068266 0.000000 2.455376 2.820403 2.675483 5.251957 6.596825 1.252899 3.155924 2.577580 4.360783 1.537922 5.373626 0.000000 4.765790 1.475333 4.437909 3.214213 5.313881 5.482587 3.508673 2.466544 3.440581 3.564050 4.948031 4.230662 0.000000 2.672433 3.430394 2.132469 2.627748 4.027310 4.446047 1.109183 2.163706 2.165626 2.925458 2.793660 3.789920 4.252539 0.000000 2.745766 2.126429 3.411222 2.731854 5.148716 4.570921 2.168459 1.107795 2.950347 2.187284 4.316991 3.523215 2.487964 2.342145 0.000000 4.837319 2.554901 2.668979 2.125769 2.683500 5.253134 2.168334 2.792064 1.107883 4.067563 2.167463 4.270364 3.069886 3.082299 3.367556 0.000000 2.077154 2.695714 3.895288 5.014817 7.093081 3.013419 3.497825 2.182487 4.723317 1.107785 6.019136 2.165881 3.577260 3.822430 2.457436 4.836727 0.000000 5.437663 4.641992 2.653048 3.410140 2.151000 5.761219 2.896475 4.310790 2.176302 5.229174 1.104536 5.219159 5.426867 3.301216 4.915539 2.442697 6.250979 0.000000 5.097596 4.957005 3.157477 2.781167 2.136478 6.263126 2.735285 4.203599 2.185302 5.223083 1.110269 5.687561 5.552936 2.523220 4.435540 3.091761 6.185291 1.814440 0.000000 2.537148 3.768951 0.991764 4.384644 5.052852 2.748836 2.031934 2.877349 3.242072 2.721180 3.604242 2.578378 5.101880 2.274748 3.706639 3.631484 3.817902 3.363858 3.612651 0.000000 5.780304 4.095405 4.361113 0.995962 2.078623 7.127037 3.233462 3.874789 1.986548 5.376118 2.432174 6.133447 3.897505 3.418764 3.717761 2.485588 5.999239 3.444291 2.813870 5.107583 0.000000 3.427388 2.406763 2.929660 5.196805 6.424617 2.081420 3.392698 2.760312 4.270955 2.226092 5.354293 1.112009 3.781500 4.259493 3.773427 3.901145 2.692192 5.150044 5.872547 3.166757 6.007487 0.000000 4.758549 2.137173 5.102702 3.850821 6.207168 5.733070 4.092095 2.788817 4.269310 3.623833 5.793729 4.512091 1.109387 4.655816 2.488031 4.072838 3.321604 6.336697 6.262459 5.620451 4.591905 4.215393 0.000000 5.092362 2.130197 4.499761 2.352237 4.522089 6.113689 3.370246 2.716334 2.932972 4.100505 4.360324 4.887955 1.104988 3.996839 2.531320 2.709357 4.276146 5.005559 4.941528 5.229245 2.917808 4.526179 1.811703 0.000000 5.635978 2.062616 5.028996 3.986242 5.730549 5.917131 4.313359 3.369192 4.076224 4.317310 5.502789 4.680873 1.101206 5.175879 3.558299 3.433036 4.292352 5.861423 6.250993 5.761789 4.514258 3.995755 1.804304 1.816943 0.000000 7.263586 6.047742 4.887489 3.589934 0.987421 8.053208 4.543775 5.810539 3.261869 7.061249 2.047196 7.355256 6.299005 4.702416 6.049205 3.583860 7.960493 2.450142 2.432571 5.600135 2.949943 7.214412 7.192968 5.505961 6.694581 0.000000 1.1528139 0.4773922 0.4006987 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= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5460 NPrTT= 27807 LenC2= 5103 LenP2D= 17391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.38D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -749.275986282486 -749.357209179659 -0.081222897173 -749.473297723083 -0.116088543424 -748.974291406661 0.499006316422 -749.475251495475 -0.500960088814 -749.530546866774 -0.055295371300 -749.530869584361 -0.000322717587 -749.530960425142 -0.000090840781 -749.530965608757 -0.000005183614 -749.531037125254 -0.000071516497 -749.531037214144 -0.000000088890 -749.531037277140 -0.000000062996 -749.531037356962 -0.000000079822 -749.531037372592 -0.000000015630 -749.531037372962 -0.000000000370 -749.531037372992 -0.000000000030 -749.531037372984 0.000000000008 -749.531037373 17 7.473429189447e+02 -3.589484280426e+03 1.179426392496e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.15443021e-01 2.53589114e-02 -2.79257471e-01 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 9 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000522263 0.033545676 -0.056428531 -0.017896673 0.005903910 0.016658754 0.013014340 0.001880157 0.023589651 -0.001423519 -0.028995478 -0.005844322 -0.013741395 -0.023522131 0.003586799 0.013612238 0.032824022 -0.005833801 0.001376313 -0.008877395 -0.003234982 -0.009026047 0.001000260 -0.001700853 -0.002297473 0.006677925 0.004786987 -0.000219072 -0.007322423 0.028984902 0.008636791 0.006480609 0.004213378 -0.005031867 -0.010382900 0.012776184 0.003587751 -0.022767285 0.013759587 -0.000891352 0.000274230 -0.014496286 -0.002236848 -0.002755263 -0.010333812 0.002120141 -0.004270349 0.001067263 0.001256930 -0.013972300 0.002839142 0.010593522 0.008386257 0.007879465 0.008868779 0.009545292 -0.012265079 -0.002392498 0.015919044 0.003905366 -0.002379072 0.007782801 -0.016807075 -0.001728443 -0.008095872 0.006267542 0.011509541 0.000376328 -0.000559533 0.002796911 -0.003436311 -0.009396041 -0.003418090 -0.003582346 0.003737935 -0.015213172 0.007383542 0.002847359 0.056428531 0.013069383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.574792865790 -749.574804194471 -0.000011328681 -749.574803998145 0.000000196326 -749.574804312493 -0.000000314348 -749.574804343105 -0.000000030612 -749.574804349330 -0.000000006225 -749.574804349597 -0.000000000266 -749.574804349627 -0.000000000030 -749.574804349648 -0.000000000021 -749.574804350 9 7.462445002406e+02 -3.572486499809e+03 1.171896792630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 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 -24.263846 -18.783803 -18.781022 -18.780464 -18.767693 -18.763896 -9.994628 -9.990764 -9.973251 -9.968983 -9.959448 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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 O 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 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 1 F 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 O 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 1.13100 0.86136 1.02197 0.93136 1.41279 1.26083 1.23382 0.50765 0.43287 0.42995 1.13238 0.85940 0.94111 0.92374 1.33259 0.97287 1.10475 0.48678 0.19184 0.35656 1.13234 0.85947 0.94316 0.92907 1.25340 1.03744 1.14708 0.46676 0.28217 0.40060 1.13233 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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 F O O O O O C C C C C C C H H H H H H H H H H H H H -0.223608 -0.302021 -0.451474 -0.499627 -0.491711 -0.197313 -0.112266 -0.079027 -0.049228 -0.083096 -0.382400 -0.079184 -0.531497 0.239012 0.258507 0.252009 0.234752 0.241724 0.203502 0.379772 0.377216 0.225298 0.205000 0.266894 0.234255 0.364512 0.00000 -1.50846070e+00 -9.39382441e-01 -4.40733864e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8341 -2.3877 -1.1202 4.6536 -70.0939 -76.8289 -81.7069 -18.0126 -1.4896 -3.0601 6.1160 -0.6190 -5.4970 -18.0126 -1.4896 -3.0601 -113.7936 -40.1231 -9.7066 -32.1682 -18.3216 -11.3746 -10.1957 -11.4155 -9.8906 -4.0476 -1762.9708 -892.1118 -334.1845 -356.4320 -70.6189 -194.4507 -47.2596 -38.0072 -20.4387 -572.4686 -438.0470 -222.1147 -2.9435 -33.3112 -70.9692 0 -749.5748043 3.87E-9 2.636E-5 4.5471181,-0.4602351,-4.086883,-13.3919471,-1.1074929,-2.2750756 C01 [X(C7H13F1O5)] -1.5084607 -0.9393824 -0.4407339 @ -0.000010546 -0.000010785 -0.000022485 -0.000045849 0.000049114 0.000002405 -0.000019043 -0.000017956 -0.000042069 0.000026532 0.000009177 -0.000000434 -0.000020274 -0.000024446 0.000048435 0.000004819 0.000022453 0.000020490 0.000039732 -0.000023284 0.000036643 0.000007674 -0.000018901 -0.000006083 -0.000021043 -0.000008315 -0.000013788 0.000013656 0.000042982 0.000076349 0.000022529 0.000016910 -0.000027375 0.000008264 -0.000021548 -0.000078112 0.000039843 -0.000045017 -0.000092283 0.000007375 0.000006477 -0.000009991 -0.000014372 0.000014707 -0.000000174 -0.000008741 -0.000001903 -0.000006217 -0.000000101 -0.000024401 0.000012869 0.000011361 0.000002228 0.000013202 -0.000008850 -0.000001065 0.000002599 -0.000000931 0.000012999 0.000014664 0.000011413 0.000010020 0.000006842 0.000006637 -0.000030045 0.000004094 -0.000005367 0.000015874 0.000026468 -0.000009943 0.000012816 0.000042042 -0.000019054 -0.000006050 0.000019377 -0.000015720 0.000017960 -0.000027467 183.07030319999996 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000174366 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07030319999996 0 1 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8845.inp" -scrdir="/scratch/" chk=000174366-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 000174366 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 19 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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| 0.000275 0.000066 0.030837 0.010089 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.799150e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 904.7703630639 156 364 156 52 52 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 26 26 26 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 0 183.07030319999996 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.674575 0.000000 3.039491 3.153503 0.000000 4.831108 3.272667 3.686369 0.000000 6.549127 5.106777 4.269616 2.668393 0.000000 2.774863 4.064770 3.183608 6.265254 7.387874 0.000000 2.836021 2.528306 1.474097 2.405992 3.764489 3.986011 0.000000 2.438143 1.466820 2.499520 2.906689 4.923343 3.677053 1.555307 0.000000 4.350841 2.904318 2.409059 1.474072 2.372809 5.270043 1.532007 2.562191 0.000000 1.465693 2.380810 2.804473 4.407642 6.240188 2.460496 2.543909 1.544080 3.885960 0.000000 5.249156 4.376161 2.889279 2.455063 1.479636 6.059858 2.547735 3.934307 1.533520 5.068266 0.000000 2.455376 2.820403 2.675483 5.251956 6.596826 1.252899 3.155924 2.577581 4.360783 1.537922 5.373626 0.000000 4.765790 1.475333 4.437908 3.214213 5.313881 5.482587 3.508672 2.466544 3.440580 3.564050 4.948031 4.230662 0.000000 2.672434 3.430394 2.132469 2.627748 4.027310 4.446048 1.109183 2.163705 2.165626 2.925458 2.793659 3.789920 4.252539 0.000000 2.745767 2.126429 3.411222 2.731854 5.148717 4.570922 2.168459 1.107795 2.950347 2.187285 4.316991 3.523215 2.487964 2.342145 0.000000 4.837319 2.554901 2.668978 2.125769 2.683500 5.253134 2.168333 2.792063 1.107882 4.067562 2.167463 4.270363 3.069886 3.082298 3.367556 0.000000 2.077155 2.695715 3.895288 5.014817 7.093081 3.013419 3.497826 2.182487 4.723317 1.107785 6.019136 2.165881 3.577261 3.822430 2.457436 4.836727 0.000000 5.437663 4.641992 2.653048 3.410139 2.151000 5.761220 2.896475 4.310790 2.176303 5.229174 1.104536 5.219160 5.426867 3.301216 4.915540 2.442698 6.250979 0.000000 5.097596 4.957005 3.157476 2.781167 2.136478 6.263127 2.735284 4.203599 2.185302 5.223083 1.110269 5.687562 5.552936 2.523219 4.435540 3.091761 6.185291 1.814440 0.000000 2.537149 3.768952 0.991764 4.384644 5.052853 2.748836 2.031934 2.877350 3.242072 2.721180 3.604243 2.578378 5.101880 2.274748 3.706640 3.631484 3.817903 3.363858 3.612652 0.000000 5.780304 4.095404 4.361112 0.995961 2.078623 7.127037 3.233461 3.874788 1.986548 5.376118 2.432173 6.133446 3.897504 3.418763 3.717761 2.485588 5.999239 3.444291 2.813869 5.107582 0.000000 3.427388 2.406763 2.929660 5.196805 6.424617 2.081420 3.392698 2.760313 4.270955 2.226092 5.354293 1.112009 3.781500 4.259493 3.773427 3.901144 2.692193 5.150044 5.872547 3.166757 6.007486 0.000000 4.758549 2.137173 5.102702 3.850821 6.207169 5.733070 4.092095 2.788817 4.269310 3.623833 5.793730 4.512091 1.109388 4.655816 2.488031 4.072837 3.321604 6.336697 6.262459 5.620451 4.591904 4.215394 0.000000 5.092363 2.130197 4.499761 2.352237 4.522089 6.113690 3.370246 2.716334 2.932972 4.100505 4.360324 4.887955 1.104988 3.996839 2.531321 2.709357 4.276147 5.005560 4.941528 5.229245 2.917808 4.526179 1.811702 0.000000 5.635978 2.062615 5.028996 3.986242 5.730550 5.917131 4.313358 3.369192 4.076224 4.317310 5.502790 4.680872 1.101206 5.175879 3.558299 3.433036 4.292353 5.861424 6.250993 5.761789 4.514258 3.995754 1.804304 1.816943 0.000000 7.263586 6.047741 4.887489 3.589934 0.987420 8.053209 4.543774 5.810539 3.261869 7.061249 2.047196 7.355256 6.299005 4.702416 6.049205 3.583860 7.960493 2.450142 2.432571 5.600136 2.949943 7.214412 7.192968 5.505961 6.694581 0.000000 C7H13FO5 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 0 183.07030319999996 AuxInfo=1/0/N:13,12,11,10,9,7,8,1,6,5,4,3,2/CRV:2.3,9.1/rA:26FOOOOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s1s8;s5s9;s6s10;s2;s7;s8;s9;s10;s11;s11;s3;s4;s12;s13;s13;s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1528138 0.4773922 0.4006986 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= 5460 NPrTT= 27807 LenC2= 5103 LenP2D= 17391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.38D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -749.352884243891 -749.421678981364 -0.068794737474 -749.511894709233 -0.090215727869 -748.906000426249 0.605894282984 -749.505345912831 -0.599345486583 -749.574636419178 -0.069290506347 -749.574897710282 -0.000261291104 -749.575013793052 -0.000116082770 -749.575024255905 -0.000010462852 -749.574739762429 0.000284493475 -749.574739585881 0.000000176548 -749.574739990920 -0.000000405038 -749.574740070025 -0.000000079105 -749.574740096771 -0.000000026747 -749.574740097769 -0.000000000998 -749.574740097815 -0.000000000045 -749.574740097812 0.000000000002 -749.574740098 17 7.462447754464e+02 -3.572486801460e+03 1.171896922851e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930961. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.68D-15 1.23D-09 XBig12= 1.10D+02 4.64D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 2.83D+01 1.72D+00. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 8.06D-02 3.16D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 4.59D-05 5.79D-04. 50 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 4.56D-09 5.93D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 3.32D-13 1.48D-07. 1 vectors produced by pass 6 Test12= 6.68D-15 1.23D-09 XBig12= 1.83D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.850 -5.162 97.471 -1.836 0.335 75.595 158.400 -22.093 159.337 -3.293 2.006 131.956 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1081S 2017-09-12T13:52:29.000+02:00 -24.26385 -18.78381 -18.78100 -18.78046 -18.76768 -18.76390 -9.99463 -9.99076 -9.97324 -9.96898 -9.95944 -9.95795 -9.94025 -1.08338 -0.96189 -0.95747 -0.95086 -0.94123 -0.92409 -0.73546 -0.70504 -0.65065 -0.62399 -0.58087 -0.53620 -0.51897 -0.49575 -0.48315 -0.46632 -0.44957 -0.44422 -0.43290 -0.42288 -0.41086 -0.40226 -0.38570 -0.37253 -0.37037 -0.35961 -0.34886 -0.33752 -0.31491 -0.31180 -0.30443 -0.30328 -0.29441 -0.27395 -0.25197 -0.24328 -0.23132 -0.21391 -0.20543 -0.07714 -0.00745 0.00909 0.03305 0.06231 0.08118 0.08510 0.10051 0.10154 0.11933 0.12246 0.12488 0.13239 0.13511 0.14968 0.15262 0.15831 0.16816 0.17330 0.18628 0.18981 0.20241 0.21637 0.23375 0.24691 0.26539 0.27813 0.28965 0.29544 0.30832 0.31413 0.32220 0.33978 0.34603 0.35940 0.37946 0.38988 0.39446 0.40395 0.43950 0.45205 0.45531 0.48652 0.49491 0.51566 0.53458 0.59620 0.60202 0.63510 0.63947 0.68163 0.70687 0.71652 0.72607 0.75165 0.77341 0.80078 0.81434 0.81922 0.84633 0.85887 0.88073 0.90087 0.91363 0.93469 0.94560 0.97044 0.97377 0.98642 1.00460 1.02685 1.04101 1.06335 1.07155 1.08729 1.09989 1.12098 1.14189 1.15911 1.17754 1.20173 1.23746 1.25098 1.28939 1.42525 1.61797 1.65186 1.71448 1.74650 1.74799 1.92562 22.37975 22.46874 22.52030 22.53370 22.57182 22.60562 22.63232 41.45288 41.49430 41.51133 41.52284 41.54140 52.96399 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 F O O O O O C C C C C C C H H H H H H H H H H H H H -0.223613 -0.302062 -0.451528 -0.499665 -0.491707 -0.197336 -0.112231 -0.078762 -0.049188 -0.083235 -0.382325 -0.079096 -0.531512 0.238968 0.258461 0.251950 0.234787 0.241705 0.203469 0.379766 0.377230 0.225302 0.204980 0.266881 0.234243 0.364516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O O O O O C C C C C C C -0.223613 -0.302062 -0.071762 -0.122435 -0.127190 -0.197336 0.126737 0.179699 0.202762 0.151552 0.062848 0.146206 0.174593 0.00000 -1.69649821e+00 5.70595946e-01 3.85308187e-01 1.09850386e+02 -5.16216340e+00 9.74705906e+01 -1.83584739e+00 3.34563010e-01 7.55951373e+01 -16.5288 -5.7330 -1.3153 -0.0013 -0.0013 -0.0006 41.5038 63.7364 73.5608 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 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 41.4545 63.7174 73.5357 85.4967 110.2050 118.1093 143.7924 160.3270 171.4155 176.4116 239.1179 240.6856 249.0867 269.7621 301.2279 332.8049 386.0187 421.9762 455.5673 489.5856 503.9662 533.2851 588.0217 646.3030 740.3698 767.3818 801.7748 871.1601 920.0152 953.5203 974.0983 1001.8313 1013.4541 1034.1084 1047.0364 1051.0145 1070.8054 1117.5309 1121.6350 1154.6529 1166.9569 1186.7351 1221.5946 1235.6009 1241.5245 1263.8930 1288.1959 1315.9607 1335.2467 1347.8753 1356.5939 1362.5866 1386.9054 1420.3952 1434.9250 1456.3760 1466.1322 1489.2239 1629.6102 2951.4887 2965.7511 2974.7437 2993.3418 3008.8635 3016.1803 3024.5004 3052.6636 3063.4111 3115.1852 3489.4803 3554.8458 3608.8802 5.6923 7.2075 3.7848 6.0052 3.3357 3.6756 3.5909 3.4506 3.2276 1.4904 1.8153 4.6097 2.1923 6.0425 6.1765 3.8364 5.2913 3.3081 5.0243 2.4456 1.3013 1.0989 3.2902 4.5605 4.0188 4.4602 3.0703 2.6484 5.5117 2.6948 5.0138 4.0457 3.2538 3.6583 2.0190 1.8693 2.9139 2.2733 1.2406 1.3373 1.1549 1.2464 1.3239 1.6181 1.2259 1.1702 1.2417 1.4416 1.2140 1.2498 1.2385 1.2362 1.4024 1.9442 1.1444 1.0494 1.0825 1.0533 8.4208 1.0346 1.0623 1.0880 1.0826 1.0837 1.0850 1.0864 1.0998 1.1021 1.1024 1.0648 1.0670 1.0670 0.0058 0.0172 0.0121 0.0259 0.0239 0.0302 0.0437 0.0523 0.0559 0.0273 0.0612 0.1573 0.0801 0.2591 0.3302 0.2504 0.4645 0.3471 0.6144 0.3454 0.1947 0.1841 0.6703 1.1224 1.2979 1.5475 1.1629 1.1842 2.7487 1.4436 2.8030 2.3924 1.9690 2.3049 1.3041 1.2166 1.9686 1.6728 0.9195 1.0505 0.9266 1.0342 1.1640 1.4555 1.1133 1.1014 1.2140 1.4709 1.2752 1.3378 1.3429 1.3523 1.5893 2.3110 1.3883 1.3115 1.3710 1.3764 13.1756 5.3102 5.5054 5.6723 5.7152 5.7804 5.8156 5.8555 6.0384 6.0937 6.3031 7.6390 7.9445 8.1879 1.2957 3.4372 1.6163 2.5547 11.9494 7.4654 32.1253 0.8708 34.3310 6.0141 95.8502 13.4017 65.8600 5.6971 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