Gaussian 09 GINC-KIMIK2028 CBGUSER 000140180 EM64L-G09RevD.01 15-Jul-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 92.0523 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26087.inp" -scrdir="/scratch/" chk=000140180.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 000140180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 4 6 5 7 4 5 8 9 10 11 12 13 14 15 16 17 18 19 1.4209 1.4213 1.4213 1.4212 1.5198 1.5207 1.0976 1.0974 1.0963 1.0963 1.0965 1.0965 1.0943 1.0933 1.0942 1.0933 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 8 1 1 1 3 3 10 2 2 2 3 3 12 1 1 1 14 14 15 2 2 2 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 5 8 9 8 9 9 3 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 111.5561 111.5434 112.0038 110.0056 110.0792 109.9267 109.9841 104.5851 108.8677 109.4407 109.5761 110.1149 110.0243 108.8044 109.8351 109.2625 109.4214 109.899 109.8055 108.595 110.5205 108.3477 110.526 108.6146 110.1675 108.6006 108.3439 110.5401 110.5263 108.6045 108.5883 110.1728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 10 11 14 15 16 3 12 13 17 18 19 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 13 -179.1687 60.4317 -58.798 -60.9549 -179.8503 61.2681 179.0334 -60.3466 58.4289 179.8241 60.9318 -61.3114 -179.3664 -59.3835 60.5399 -56.7967 63.1861 -176.8905 57.9379 177.9208 -62.1558 179.1865 58.952 -60.4415 56.572 -63.6625 176.9441 -58.0638 -178.2983 62.3083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10914 LenC2= 2104 LenP2D= 7560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.48D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00490 0.00503 0.01394 0.01410 0.01412 0.01414 0.03716 0.04962 0.05412 0.05421 0.05437 0.05838 0.08285 0.10025 0.10351 0.10564 0.10565 0.11171 0.11487 0.12152 0.13601 0.13603 0.14860 0.16000 0.16000 0.16000 0.16004 0.16351 0.19615 0.21945 0.23202 0.23610 0.25008 0.30336 0.30542 0.33957 0.34043 0.34072 0.34092 0.34103 0.34196 0.34317 0.34321 0.34326 0.34430 0.34435 0.34526 0.39237 0.42277 0.42310 0.42437 RFO step: Lambda=-5.07700475D-06. 1 2 3 0.00164989 0.00000510 0.00000000 0.00000247 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.76785 2.75753 2.76768 2.75756 2.89751 2.89742 2.08747 2.08740 2.10894 2.10894 2.10893 2.10892 2.10227 2.08191 2.10227 2.08189 2.10228 2.10227 1.96110 1.96144 1.95707 1.90720 1.90771 1.90711 1.90781 1.87513 1.87240 1.91999 1.91997 1.93600 1.93635 1.87955 1.87214 1.92007 1.92007 1.93606 1.93640 1.87955 1.94869 1.85660 1.94848 1.90829 1.89272 1.90843 1.85662 1.94873 1.94846 1.90826 1.90842 1.89272 -3.13743 1.03823 -1.02950 -1.06136 3.14125 1.06064 3.13653 -1.03918 1.02865 -3.14116 1.06146 -1.06055 -3.13904 -1.04168 1.04660 -1.02182 1.07554 -3.11936 1.02568 3.12305 -1.07186 3.13762 1.04030 -1.04804 1.02035 -1.07698 3.11787 -1.02716 -3.12448 1.07037 0.00033 0.00030 0.00037 0.00028 -0.00041 -0.00037 -0.00005 -0.00005 -0.00039 -0.00039 -0.00038 -0.00038 -0.00032 -0.00023 -0.00032 -0.00022 -0.00032 -0.00032 -0.00031 -0.00037 0.00008 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00006 -0.00008 0.00014 0.00005 -0.00002 -0.00001 -0.00007 -0.00009 0.00015 -0.00001 0.00000 0.00001 -0.00009 0.00017 -0.00010 0.00000 -0.00001 0.00001 -0.00008 -0.00010 0.00017 -0.00001 0.00006 -0.00011 -0.00011 0.00000 0.00011 0.00002 -0.00006 0.00011 0.00000 0.00011 -0.00011 -0.00001 -0.00005 0.00003 0.00004 0.00000 0.00009 -0.00005 -0.00009 0.00000 0.00001 0.00005 -0.00003 -0.00004 0.00000 -0.00008 0.00005 0.00009 0.00001 0.00140 0.00104 0.00148 0.00106 0.00001 0.00004 -0.00037 -0.00037 -0.00033 -0.00033 -0.00037 -0.00037 -0.00028 -0.00019 -0.00027 -0.00020 -0.00028 -0.00028 -0.00075 -0.00071 0.00083 -0.00036 -0.00042 -0.00046 -0.00051 0.00092 -0.00016 -0.00065 -0.00065 0.00057 0.00055 0.00032 -0.00019 -0.00068 -0.00068 0.00058 0.00057 0.00037 -0.00070 0.00017 -0.00067 0.00061 0.00004 0.00060 0.00010 -0.00068 -0.00065 0.00062 0.00061 0.00007 -0.00056 -0.00078 -0.00037 0.00033 -0.00013 -0.00060 0.00066 0.00085 0.00047 0.00017 -0.00026 0.00060 -0.00051 -0.00107 0.00006 -0.00079 -0.00136 -0.00022 -0.00013 -0.00069 0.00045 0.00062 0.00122 0.00000 0.00084 0.00145 0.00023 0.00029 0.00090 -0.00033 0.00056 0.00058 0.00063 0.00053 -0.00143 -0.00133 0.00007 0.00009 -0.00094 -0.00094 -0.00091 -0.00092 -0.00074 -0.00057 -0.00074 -0.00055 -0.00075 -0.00075 -0.00129 -0.00158 0.00028 0.00049 0.00025 0.00055 0.00026 -0.00193 -0.00073 0.00005 0.00006 -0.00052 -0.00069 0.00180 -0.00054 0.00001 0.00001 -0.00056 -0.00072 0.00178 0.00051 -0.00081 0.00060 -0.00101 0.00164 -0.00107 -0.00080 0.00047 0.00059 -0.00097 -0.00105 0.00163 -0.00130 -0.00026 -0.00254 -0.00144 0.00000 0.00146 0.00152 0.00052 0.00272 0.00000 0.00142 -0.00144 -0.00102 -0.00171 -0.00024 0.00020 -0.00050 0.00098 -0.00170 -0.00239 -0.00092 0.00135 0.00199 0.00060 0.00017 0.00082 -0.00058 0.00203 0.00268 0.00128 0.00195 0.00162 0.00211 0.00159 -0.00142 -0.00129 -0.00030 -0.00028 -0.00128 -0.00127 -0.00128 -0.00129 -0.00102 -0.00076 -0.00101 -0.00075 -0.00103 -0.00102 -0.00204 -0.00229 0.00111 0.00012 -0.00016 0.00009 -0.00025 -0.00101 -0.00089 -0.00060 -0.00059 0.00005 -0.00014 0.00212 -0.00073 -0.00067 -0.00068 0.00003 -0.00015 0.00215 -0.00019 -0.00064 -0.00007 -0.00040 0.00168 -0.00047 -0.00071 -0.00021 -0.00006 -0.00036 -0.00044 0.00170 -0.00186 -0.00103 -0.00291 -0.00111 -0.00014 0.00086 0.00217 0.00138 0.00319 0.00017 0.00116 -0.00084 -0.00153 -0.00279 -0.00017 -0.00059 -0.00185 0.00076 -0.00183 -0.00309 -0.00047 0.00196 0.00322 0.00060 0.00101 0.00227 -0.00035 0.00232 0.00357 0.00095 2.76980 2.75915 2.76979 2.75914 2.89610 2.89613 2.08717 2.08712 2.10767 2.10767 2.10765 2.10764 2.10126 2.08115 2.10125 2.08114 2.10125 2.10125 1.95906 1.95915 1.95818 1.90733 1.90755 1.90720 1.90756 1.87413 1.87151 1.91939 1.91938 1.93605 1.93622 1.88168 1.87142 1.91940 1.91939 1.93608 1.93625 1.88170 1.94850 1.85597 1.94841 1.90790 1.89440 1.90796 1.85591 1.94852 1.94840 1.90791 1.90798 1.89442 -3.13929 1.03720 -1.03241 -1.06248 3.14112 1.06150 3.13871 -1.03781 1.03184 -3.14099 1.06262 -1.06139 -3.14057 -1.04446 1.04643 -1.02241 1.07369 -3.11860 1.02386 3.11996 -1.07233 3.13959 1.04352 -1.04744 1.02136 -1.07471 3.11752 -1.02484 -3.12091 1.07132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000407 0.000172 0.005347 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.127808e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 4 6 5 7 4 5 8 9 10 11 12 13 14 15 16 17 18 19 1.4647 1.4592 1.4646 1.4592 1.5333 1.5332 1.1046 1.1046 1.116 1.116 1.116 1.116 1.1125 1.1017 1.1125 1.1017 1.1125 1.1125 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 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 4 5 4 4 4 5 5 8 1 1 1 3 3 10 2 2 2 3 3 12 1 1 1 14 14 15 2 2 2 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 7 5 8 9 8 9 9 3 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 112.3628 112.3821 112.132 109.2747 109.3038 109.2692 109.3095 107.4372 107.2809 110.0075 110.0063 110.9248 110.9447 107.6904 107.2658 110.0118 110.0119 110.9278 110.9474 107.69 111.6519 106.3756 111.6395 109.3372 108.4451 109.3449 106.3766 111.6539 111.6387 109.3354 109.3446 108.4449 -DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 6 6 6 4 4 4 7 7 7 5 5 5 5 5 5 8 8 8 9 9 9 4 4 4 8 8 8 9 9 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 5 5 5 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 10 11 14 15 16 3 12 13 17 18 19 1 10 11 1 10 11 1 10 11 2 12 13 2 12 13 2 12 -179.7615 59.4863 -58.9859 -60.8116 179.9805 60.7702 179.71 -59.5408 58.9371 -179.9753 60.8172 -60.7652 -179.8539 -59.6837 59.9659 -58.5459 61.6242 -178.7261 58.7673 178.9374 -61.4129 179.7726 59.6049 -60.0481 58.4616 -61.7062 178.6408 -58.8518 -179.0196 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.800802 0.000000 2.392754 2.408169 0.000000 1.420861 3.762649 1.519795 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H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13229 0.85947 0.94087 0.88996 0.94823 1.13614 1.36567 0.11776 0.37932 0.47566 1.13229 0.85947 0.94056 0.89007 0.94762 1.13700 1.36562 0.11784 0.38031 0.47586 1.17422 0.81419 0.72753 0.60106 0.85339 0.89224 0.94983 0.05762 0.12719 0.22485 1.17435 0.81422 0.74643 0.58079 0.79567 0.85987 0.96126 0.01778 0.11500 0.19636 1.17435 0.81422 0.74615 0.58052 0.79589 0.85958 0.96090 0.01728 0.11724 0.19415 1.17430 0.81431 0.75043 0.64257 0.79698 0.90534 0.96310 0.10217 0.17672 0.18530 1.17430 0.81431 0.75044 0.64282 0.79845 0.90361 0.96316 0.10325 0.17552 0.18538 0.51293 0.25451 0.51328 0.25478 0.52258 0.29542 0.52257 0.29633 0.52263 0.29642 0.52266 0.29720 0.51992 0.28084 0.51785 0.24594 0.51989 0.28062 0.51788 0.24586 0.51988 0.28094 0.51984 0.28068 0.0250 -3.2176 -0.0302 3.2178 -36.7417 -46.3933 -43.9853 0.0397 0.0205 -0.0197 5.6317 -4.0199 -1.6118 0.0397 0.0205 -0.0197 0.0642 9.1733 0.0133 0.0760 -12.4871 -0.1401 0.0159 1.0580 0.0511 0.0123 -1467.9546 -128.0169 -74.8293 0.4535 -0.0099 -0.1117 0.0945 -0.0122 -0.0006 -317.5872 -301.2732 -30.2889 -0.0721 -0.0504 -0.0698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.827379 0.000000 2.414653 2.414310 0.000000 1.464681 3.798207 1.533298 0.000000 3.798436 1.464595 1.533248 2.544255 0.000000 1.459222 6.145968 3.747459 2.429191 4.968641 0.000000 6.146250 1.459236 3.747362 4.968812 2.429406 7.383989 0.000000 2.639004 2.637845 1.104641 2.165511 2.165396 4.013298 4.012715 0.000000 2.641257 2.641660 1.104604 2.165858 2.165887 4.012588 4.012656 1.780918 0.000000 2.123508 4.140526 2.195160 1.116004 2.811901 2.692935 5.156106 2.532724 3.102062 0.000000 2.123492 4.144664 2.195414 1.116005 2.814449 2.688969 5.158405 3.101977 2.532054 1.802182 0.000000 4.140784 2.123483 2.195151 2.811307 1.115999 5.155397 2.693710 2.533179 3.102108 2.617528 3.179838 0.000000 4.144844 2.123481 2.195396 2.815126 1.115994 5.158628 2.688949 3.101892 2.531568 3.181831 2.624569 1.802165 0.000000 2.136550 6.429409 4.119725 2.725420 5.177936 1.112474 7.582357 4.274949 4.633936 2.510465 3.086371 5.122746 5.433669 0.000000 2.061444 6.887944 4.476045 3.351249 5.830695 1.101700 8.202776 4.591247 4.591534 3.679886 3.677047 6.079781 6.083195 1.806380 0.000000 2.136395 6.427909 4.116654 2.724907 5.176354 1.112471 7.579983 4.631859 4.268835 3.092010 2.505525 5.429913 5.124460 1.805085 1.806464 0.000000 6.887937 2.061463 4.475713 5.830622 3.351361 8.202558 1.101690 4.590111 4.591605 6.079938 6.083106 3.680479 3.677070 8.451448 8.947740 8.449172 0.000000 6.430385 2.136592 4.120163 5.178323 2.725804 7.582661 1.112480 4.275381 4.634465 5.123703 5.433033 2.511532 3.086260 7.618759 8.452237 7.827036 1.806356 0.000000 6.427970 2.136399 4.116416 5.176812 2.725163 7.580106 1.112473 4.631195 4.268261 5.431524 5.124535 3.093017 2.505577 7.827393 8.449196 7.613701 1.806454 1.805089 0.000000 14.7794655 0.7585620 0.7387324 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= 94 94 94 94 94 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 2211 NPrTT= 10914 LenC2= 2094 LenP2D= 7525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.96D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.538135621085 -347.580867755081 -0.042732133996 -347.671220852375 -0.090353097294 -347.676286741283 -0.005065888908 -347.678625819799 -0.002339078516 -347.678630699701 -0.000004879901 -347.678632794261 -0.000002094561 -347.678680310786 -0.000047516525 -347.678680351147 -0.000000040361 -347.678680349595 0.000000001552 -347.678680352608 -0.000000003013 -347.678680352663 -0.000000000055 -347.678680352670 -0.000000000007 -347.678680353 13 3.465433997911e+02 -1.444669907378e+03 4.345973572013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10939535. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.85458482e-03 -1.26590192e+00 -1.18895107e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.001310485 0.028584992 -0.000166711 0.000104715 0.029554742 -0.000071411 -0.001956320 0.008674767 0.000258387 -0.014683596 -0.000226588 -0.000064333 0.014401471 -0.002103698 0.000053315 0.012126695 0.001221637 0.000072213 -0.011930687 0.001053069 0.000044985 0.000202787 0.000557789 0.006547397 0.000228656 0.000519962 -0.006581199 -0.001296184 -0.009847634 0.008996860 -0.000975855 -0.009908657 -0.008876952 0.001324990 -0.009861073 0.009013144 0.000974527 -0.009900163 -0.009013266 0.003230448 -0.009520989 0.007729749 0.003338245 0.004777620 0.000047541 0.003149874 -0.009413247 -0.007858556 -0.003382828 0.004823655 0.000074917 -0.003115568 -0.009582346 0.007654129 -0.003051856 -0.009403837 -0.007860208 0.029554742 0.008382594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -347.685626810670 -347.685672839349 -0.000046028678 -347.685677513981 -0.000004674632 -347.685690834190 -0.000013320209 -347.685711572260 -0.000020738070 -347.685711613750 -0.000000041490 -347.685711621209 -0.000000007458 -347.685711627898 -0.000000006689 -347.685711628729 -0.000000000831 -347.685711628733 -0.000000000003 -347.685711628731 0.000000000001 -347.685711629 11 3.459799468786e+02 -1.432787296929e+03 4.290993097664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10938440. IVT= 46224 IEndB= 46224 NGot= 939524096 MDV= 929507528 LenX= 929507528 LenY= 929498251 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= 4465 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 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 -18.756724 -18.756719 -9.940769 -9.940754 -9.932462 -9.932453 -9.887922 -0.927052 -0.925390 -0.709533 -0.643405 -0.602548 -0.560640 -0.526776 -0.435045 -0.433842 -0.421331 -0.403956 -0.396644 -0.375445 -0.374537 -0.345754 -0.322880 -0.308819 -0.291227 -0.261165 -0.258458 -0.201733 -0.196743 0.048271 0.056132 0.085507 0.100138 0.102218 0.123123 0.155141 0.155207 0.159805 0.173978 0.174798 0.176990 0.178174 0.179584 0.197920 0.232129 0.237089 0.241205 0.241897 0.247897 0.249459 0.261015 0.305861 0.321013 0.325876 0.343236 0.345597 0.348571 0.388167 0.404931 0.463164 0.473693 0.484349 0.639820 0.751515 0.793685 0.846723 0.852372 0.856965 0.861354 0.895873 0.910826 0.968016 0.991069 0.991493 1.001233 1.023583 1.062970 1.063498 1.092455 1.139503 1.139602 1.191558 1.216250 1.226074 1.307723 1.707959 1.725161 22.465015 22.522778 22.530340 22.581842 22.650363 41.521847 41.535809 29.118383 29.118523 15.959173 15.960796 15.958795 15.959077 15.956409 2.477023 2.502556 1.493210 1.593425 1.622124 1.677604 1.327781 0.943228 1.582747 1.476534 1.094629 1.237791 1.368849 1.040619 1.067585 1.237090 1.594262 1.111994 2.034374 2.154476 2.143671 2.177244 1.865768 1.474042 1.324050 1.335651 1.450478 1.050930 1.144109 1.338724 1.255838 1.272542 2.250696 1.072700 1.132316 1.088883 1.532292 1.475243 1.356376 1.561656 1.009338 1.499664 1.163312 1.320033 1.075993 2.118033 2.314359 1.289287 1.940866 1.618396 2.043640 1.138437 2.543162 2.676938 1.729083 2.289265 2.685516 2.579784 2.734535 2.822754 2.917430 3.062355 3.042028 2.699519 3.015896 3.126224 2.437927 2.488166 2.512708 2.571233 2.584126 2.515559 2.547763 2.722736 2.529774 3.036139 2.623394 2.927432 5.214372 4.993343 57.395574 57.388309 57.400683 57.398373 57.381535 105.847800 105.846569 3.459799468786D+02 PT204S 2017-07-15T02:05:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.245349 -0.246658 -0.422095 -0.261731 -0.260279 -0.511215 -0.511223 0.232557 0.231943 0.181993 0.181096 0.180958 0.180141 0.199243 0.236210 0.199494 0.236259 0.199177 0.199478 0.00000 -9.93245 -9.88792 -0.92705 -0.92539 -0.70953 -0.64341 -0.60255 -0.56064 -0.52678 -0.43505 -0.43384 -0.42133 -0.40396 -0.39664 -0.37545 -0.37454 -0.34575 -0.32288 -0.30882 -0.29123 -0.26116 -0.25846 -0.20173 -0.19674 0.04827 0.05613 0.08551 0.10014 0.10222 0.12312 0.15514 0.15521 0.15981 0.17398 0.17480 0.17699 0.17817 0.17958 0.19792 0.23213 0.23709 0.24120 0.24190 0.24790 0.24946 0.26101 0.30586 0.32101 0.32588 0.34324 0.34560 0.34857 0.38817 0.40493 0.46316 0.47369 0.48435 0.63982 0.75152 0.79369 0.84672 0.85237 0.85697 0.86135 0.89587 0.91083 0.96802 0.99107 0.99149 1.00123 1.02358 1.06297 1.06350 1.09246 1.13950 1.13960 1.19156 1.21625 1.22607 1.30772 1.70796 1.72516 22.46501 22.52278 22.53034 22.58184 22.65036 41.52185 41.53581 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 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 -18.75672 -18.75672 -9.94077 -9.94075 -9.93246 -9.93245 -9.88792 -0.92705 -0.92539 -0.70953 -0.64341 -0.60255 -0.56064 -0.52678 -0.43505 -0.43384 -0.42133 -0.40396 -0.39664 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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 C 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13240 0.85938 0.94679 0.90829 0.93221 1.11289 1.36193 0.14457 0.38643 0.48308 1.13240 0.85938 0.94678 0.90826 0.93219 1.11298 1.36193 0.14451 0.38648 0.48308 1.17426 0.81421 0.72771 0.60982 0.84436 0.88545 0.94769 0.05253 0.12213 0.22700 1.17444 0.81424 0.74391 0.60615 0.78418 0.84310 0.94752 0.02650 0.11588 0.19769 1.17444 0.81424 0.74392 0.60610 0.78396 0.84337 0.94754 0.02641 0.11592 0.19773 1.17437 0.81435 0.74805 0.65842 0.76753 0.91091 0.94993 0.09489 0.18614 0.19415 1.17437 0.81435 0.74805 0.65842 0.76766 0.91077 0.94993 0.09498 0.18604 0.19416 0.50974 0.25912 0.50983 0.25919 0.51412 0.30563 0.51412 0.30580 0.51412 0.30564 0.51413 0.30577 0.51225 0.28925 0.51387 0.25162 0.51224 0.28925 0.51387 0.25161 0.51225 0.28925 0.51224 0.28925 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.267989 -0.267982 -0.405154 -0.253610 -0.253615 -0.498750 -0.498738 0.231139 0.230978 0.180253 0.180077 0.180238 0.180101 0.198508 0.234508 0.198506 0.234514 0.198504 0.198513 0.00000 3.41854104e-04 -1.28584889e+00 -1.05330999e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -3.2683 -0.0027 3.2683 -35.8148 -46.1556 -44.2479 0.0004 0.0093 0.0059 6.2580 -4.0829 -2.1751 0.0004 0.0093 0.0059 -0.0963 9.0577 0.2875 -0.0636 -11.5331 0.0369 -0.0428 0.9924 0.0969 0.0013 -1512.4120 -129.7477 -76.3761 -0.3315 -0.0776 -0.4365 0.0774 -0.1223 0.0171 -324.1092 -314.0453 -30.5790 0.0032 -0.0605 -0.1476 0 -347.6857116 3.178E-9 3.086E-4 4.6526489,-3.0355088,-1.6171401,0.000334,0.0069292,0.0043564 C01 [X(C5H12O2)] 0.0003419 -1.2858489 -0.0010533 @ -0.000022785 0.000578022 -0.000030837 -0.000039921 0.000614724 -0.000035388 0.000042943 -0.000733880 0.000043329 -0.000409572 -0.000783736 0.000005073 0.000402844 -0.000802335 0.000002569 0.000298211 -0.000702597 0.000021058 -0.000273066 -0.000725710 0.000023429 0.000002056 0.000090741 -0.000133967 -0.000004247 0.000101100 0.000133439 -0.000023186 0.000366546 -0.000212348 -0.000053155 0.000376674 0.000200243 0.000020357 0.000365098 -0.000206312 0.000053298 0.000374786 0.000197288 0.000009337 0.000314159 -0.000167972 -0.000127138 -0.000194896 -0.000003782 0.000019982 0.000315911 0.000168218 0.000128062 -0.000186911 -0.000004861 -0.000005369 0.000316051 -0.000169545 -0.000018652 0.000316252 0.000170367 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000140180 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26441.inp" -scrdir="/scratch/" chk=000140180-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 000140180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000802 0.000309 0.007225 0.003189 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.408817e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 310.0223089334 94 216 94 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.827379 0.000000 2.414653 2.414310 0.000000 1.464682 3.798207 1.533298 0.000000 3.798436 1.464595 1.533248 2.544255 0.000000 1.459222 6.145968 3.747459 2.429192 4.968640 0.000000 6.146251 1.459236 3.747363 4.968812 2.429406 7.383989 0.000000 2.639004 2.637845 1.104642 2.165511 2.165396 4.013298 4.012716 0.000000 2.641257 2.641659 1.104604 2.165858 2.165887 4.012588 4.012656 1.780918 0.000000 2.123508 4.140526 2.195160 1.116004 2.811900 2.692935 5.156106 2.532723 3.102062 0.000000 2.123493 4.144664 2.195414 1.116004 2.814449 2.688969 5.158405 3.101977 2.532054 1.802181 0.000000 4.140785 2.123484 2.195151 2.811307 1.115999 5.155398 2.693710 2.533180 3.102109 2.617528 3.179838 0.000000 4.144844 2.123481 2.195396 2.815126 1.115995 5.158628 2.688949 3.101892 2.531568 3.181831 2.624570 1.802165 0.000000 2.136550 6.429408 4.119725 2.725420 5.177936 1.112475 7.582357 4.274948 4.633936 2.510465 3.086371 5.122746 5.433670 0.000000 2.061444 6.887944 4.476045 3.351249 5.830695 1.101699 8.202776 4.591247 4.591534 3.679886 3.677047 6.079781 6.083195 1.806380 0.000000 2.136396 6.427909 4.116654 2.724907 5.176354 1.112471 7.579984 4.631859 4.268835 3.092010 2.505525 5.429914 5.124460 1.805085 1.806464 0.000000 6.887938 2.061464 4.475714 5.830623 3.351362 8.202558 1.101691 4.590111 4.591606 6.079939 6.083107 3.680479 3.677071 8.451449 8.947741 8.449173 0.000000 6.430385 2.136593 4.120163 5.178323 2.725804 7.582661 1.112480 4.275381 4.634465 5.123703 5.433033 2.511532 3.086260 7.618759 8.452237 7.827036 1.806357 0.000000 6.427971 2.136399 4.116417 5.176812 2.725164 7.580107 1.112473 4.631195 4.268261 5.431525 5.124535 3.093018 2.505578 7.827394 8.449196 7.613702 1.806454 1.805088 0.000000 C5H12O2 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 92.0523 AuxInfo=1/0/N:6,7,3,4,5,1,2/E:(1,2)(4,5)(6,7)/rA:19OOCCCCCHHHHHHHHHHHH/rB:;;s1s3;s2s3;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 14.7794619 0.7585620 0.7387324 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= 2211 NPrTT= 10914 LenC2= 2094 LenP2D= 7525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.96D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -347.556049732828 -347.592850449535 -0.036800716707 -347.676799511574 -0.083949062039 -347.682707431895 -0.005907920321 -347.685684073659 -0.002976641764 -347.685688516250 -0.000004442591 -347.685690855782 -0.000002339532 -347.685711604143 -0.000020748361 -347.685711652165 -0.000000048022 -347.685711650313 0.000000001853 -347.685711655266 -0.000000004954 -347.685711655456 -0.000000000190 -347.685711655458 -0.000000000002 -347.685711655 13 3.459799435056e+02 -1.432787259955e+03 4.290992958604e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10938600. IVT= 46384 IEndB= 46384 NGot= 939524096 MDV= 929507368 LenX= 929507368 LenY= 929498091 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10933682. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.14D-15 1.67D-09 XBig12= 5.62D+01 2.59D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.14D-15 1.67D-09 XBig12= 9.68D+00 6.77D-01. 57 vectors produced by pass 2 Test12= 3.14D-15 1.67D-09 XBig12= 7.64D-02 6.13D-02. 56 vectors produced by pass 3 Test12= 3.14D-15 1.67D-09 XBig12= 1.48D-05 9.84D-04. 19 vectors produced by pass 4 Test12= 3.14D-15 1.67D-09 XBig12= 4.40D-10 3.48D-06. 2 vectors produced by pass 5 Test12= 3.14D-15 1.67D-09 XBig12= 2.58D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 248 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.541 0.001 54.126 -0.001 -0.007 51.762 101.164 0.000 89.328 0.001 0.015 81.108 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.300S 2017-07-15T02:06:53.000+02:00 -18.75672 -18.75672 -9.94077 -9.94075 -9.93246 -9.93245 -9.88792 -0.92705 -0.92539 -0.70953 -0.64341 -0.60255 -0.56064 -0.52678 -0.43504 -0.43384 -0.42133 -0.40396 -0.39664 -0.37545 -0.37454 -0.34575 -0.32288 -0.30882 -0.29123 -0.26116 -0.25846 -0.20173 -0.19674 0.04827 0.05613 0.08551 0.10014 0.10222 0.12312 0.15514 0.15521 0.15981 0.17398 0.17480 0.17699 0.17817 0.17958 0.19792 0.23213 0.23709 0.24120 0.24190 0.24790 0.24946 0.26101 0.30586 0.32101 0.32588 0.34324 0.34560 0.34857 0.38817 0.40493 0.46316 0.47369 0.48435 0.63982 0.75152 0.79369 0.84672 0.85237 0.85697 0.86135 0.89587 0.91083 0.96802 0.99107 0.99149 1.00123 1.02358 1.06297 1.06350 1.09245 1.13950 1.13960 1.19156 1.21625 1.22607 1.30772 1.70796 1.72516 22.46501 22.52278 22.53034 22.58184 22.65036 41.52185 41.53581 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C H H H H H H H H H H H H -0.267990 -0.267982 -0.405154 -0.253610 -0.253615 -0.498750 -0.498738 0.231139 0.230978 0.180253 0.180077 0.180238 0.180101 0.198507 0.234508 0.198506 0.234514 0.198504 0.198513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.267990 -0.267982 0.056963 0.106720 0.106724 0.132771 0.132794 0.00000 -3.35353206e-04 1.28584442e+00 3.78101808e-03 8.35414460e+01 6.11299463e-04 5.41257101e+01 -7.19783382e-04 -6.64926567e-03 5.17616967e+01 -0.0008 -0.0003 0.0003 7.1981 9.3399 44.8924 53.5559 76.2202 104.6711 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2196 76.2192 104.6711 116.0414 134.3910 233.8483 234.8056 255.9968 307.6776 408.0976 500.7287 793.4848 862.7131 885.7101 912.7889 1053.6402 1057.3999 1082.7188 1094.3974 1106.6814 1114.2598 1140.7631 1152.2770 1171.0211 1179.5998 1262.7149 1268.9738 1290.8180 1380.8989 1393.7782 1439.7083 1439.9842 1457.3716 1457.3761 1469.1978 1469.3198 1478.0148 1490.3696 1500.0800 2889.8456 2897.0873 2915.2374 2916.8512 2933.9798 2940.2626 2984.2305 2984.4111 3022.1504 3088.8393 3098.5938 3098.7493 2.9565 2.2637 3.2282 2.3346 2.2584 1.1930 1.1585 3.1523 5.1260 3.1001 3.0637 1.0758 5.6761 1.1603 5.6085 3.3877 6.3556 2.6872 6.6401 1.2817 1.2441 1.5328 1.3862 1.6298 1.1796 1.2072 1.0808 1.3407 1.2738 1.4452 1.1562 1.1765 1.0513 1.0514 1.0620 1.0632 1.0719 1.0757 1.0838 1.0529 1.0528 1.0354 1.0366 1.1067 1.1049 1.1023 1.1023 1.0594 1.1045 1.0966 1.0966 0.0049 0.0077 0.0208 0.0185 0.0240 0.0384 0.0376 0.1217 0.2859 0.3042 0.4526 0.3991 2.4890 0.5363 2.7532 2.2159 4.1868 1.8560 4.6857 0.9249 0.9101 1.1752 1.0844 1.3168 0.9670 1.1341 1.0254 1.3161 1.4312 1.6542 1.4120 1.4373 1.3156 1.3157 1.3506 1.3524 1.3796 1.4077 1.4369 5.1805 5.2060 5.1843 5.1963 5.6132 5.6280 5.7838 5.7845 5.7009 6.2086 6.2036 6.2039 0.3921 0.0001 0.5999 0.0000 8.9249 7.9669 0.0408 6.8421 0.0327 8.1524 5.6753 3.7695 0.1074 0.0004 31.5050 1.7361 173.2453 62.3654 0.0042 0.9752 0.0008 6.4162 13.9597 0.1236 0.0000 0.0115 0.0008 5.4618 1.6549 42.2413 0.3281 2.2977 0.0004 24.6292 23.3813 5.3218 0.9835 0.4770 5.4791 25.3596 76.7001 100.0866 124.8532 0.0030 146.9025 0.7311 159.9721 18.5080 38.3378 28.3282 36.9891 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 0.16 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.18 0.00 0.00 0.18 -0.07 0.06 0.20 0.08 -0.06 0.20 0.08 0.07 0.20 -0.08 -0.06 0.20 -0.15 0.00 -0.24 0.00 0.00 -0.35 0.15 0.00 -0.24 0.00 0.00 -0.35 0.15 0.00 -0.23 -0.15 0.00 -0.23 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 0.09 -0.05 0.00 0.00 0.05 0.00 0.00 0.06 -0.16 -0.17 -0.06 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