Gaussian 09 GINC-KIMIK2155 CBGUSER 000151085 EM64L-G09RevD.01 2-Sep-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:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-377.inp" -scrdir="/scratch/" chk=000151085.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151085 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 4 4 4 5 5 5 6 6 7 7 7 3 18 6 19 4 5 8 6 9 10 7 11 12 13 14 15 16 17 1.4256 0.9725 1.4218 0.9724 1.5314 1.5329 1.096 1.5257 1.0978 1.0971 1.5229 1.0961 1.0968 1.094 1.0947 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 2 2 2 4 4 13 5 5 5 15 15 16 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 18 19 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 107.8311 107.5301 109.5352 109.6393 107.3205 111.1927 109.6214 109.4493 112.411 110.2405 110.1982 108.2528 109.3345 106.1935 112.2873 109.8258 109.8437 109.271 108.005 107.4745 109.7695 107.6823 108.4591 111.2488 111.2757 108.2913 110.9322 110.0914 111.4783 108.0429 108.3859 107.7877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 5 8 4 13 14 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 17 61.2656 -61.0034 -179.7947 -60.0776 178.6707 61.6898 60.8312 -60.0433 -176.939 -177.8322 61.2932 -55.6025 -56.6764 -177.5509 65.5533 -57.5916 -179.3897 62.6111 -178.8672 59.3347 -58.6646 59.8761 -61.922 -179.9213 179.9604 -60.957 59.8927 -58.0299 61.0526 -178.0976 57.2429 176.3255 -62.8248 -58.2182 -177.7572 62.6731 63.8956 -55.6433 -175.2131 -179.4813 60.9798 -58.59 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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= 2147 LenP2D= 7868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.07D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00337 0.00352 0.00425 0.01351 0.01379 0.03522 0.03555 0.03954 0.04572 0.04814 0.04875 0.05495 0.05557 0.05655 0.05942 0.07710 0.08188 0.08417 0.12006 0.12233 0.12383 0.14048 0.15573 0.15954 0.16049 0.16126 0.16599 0.17284 0.20737 0.21509 0.21909 0.22808 0.29284 0.29353 0.30047 0.30204 0.33818 0.33991 0.34024 0.34123 0.34152 0.34249 0.34280 0.34286 0.34487 0.35036 0.38711 0.44268 0.52632 0.52916 RFO step: Lambda=-2.05681359D-07. 1 2 3 0.00126095 0.00000133 0.00000000 0.00000137 0.00000052 0.00000052 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 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.80380 1.87586 2.78429 1.87242 2.91997 2.91910 2.09230 2.90940 2.09676 2.09880 2.91427 2.09515 2.09968 2.08033 2.10117 2.09028 2.08820 2.08642 1.88470 1.90004 1.92955 1.93944 1.78979 1.96880 1.91822 1.90970 1.96835 1.91541 1.90067 1.89844 1.91444 1.86365 1.97077 1.89787 1.89667 1.91846 1.92192 1.85428 1.96037 1.82929 1.93492 1.92477 1.92340 1.88780 1.93653 1.94295 1.92883 1.88275 1.87690 1.89374 1.11263 -1.08749 -3.12628 -1.07608 3.11715 1.08425 1.04010 -1.07937 -3.11367 -3.05951 1.10421 -0.93010 -0.92325 -3.04272 1.20617 -1.04156 3.10747 1.09615 3.06344 0.92928 -1.08204 0.92240 -1.21175 3.06011 -3.04073 -1.00729 1.07571 -0.91167 1.12178 -3.07841 1.12082 -3.12892 -1.04592 -1.13014 3.05600 0.95026 0.99243 -1.10462 3.07283 3.02952 0.93247 -1.17327 -0.00019 -0.00003 -0.00015 -0.00005 0.00002 0.00006 -0.00001 0.00007 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00031 -0.00021 -0.00021 -0.00022 0.00008 0.00018 -0.00012 0.00030 0.00003 -0.00002 0.00028 -0.00008 0.00000 -0.00003 -0.00001 -0.00007 0.00004 -0.00001 0.00027 0.00043 -0.00007 0.00008 0.00030 -0.00008 -0.00017 -0.00004 0.00034 -0.00011 0.00033 -0.00030 -0.00007 -0.00021 -0.00002 0.00031 -0.00003 -0.00021 -0.00010 0.00006 0.00002 -0.00001 0.00017 -0.00026 0.00023 -0.00018 0.00039 -0.00010 -0.00001 -0.00021 0.00024 -0.00032 -0.00011 -0.00002 -0.00017 -0.00056 -0.00025 -0.00011 -0.00055 -0.00032 -0.00018 -0.00056 -0.00033 -0.00019 -0.00078 -0.00055 -0.00042 0.00051 0.00057 0.00035 0.00060 0.00066 0.00044 0.00089 0.00095 0.00073 0.00021 0.00004 -0.00020 0.00008 -0.00009 -0.00033 -0.00038 -0.00056 -0.00079 -0.00116 -0.00109 -0.00061 -0.00093 -0.00086 -0.00038 -0.00103 -0.00096 -0.00048 -0.00031 0.00006 -0.00029 0.00004 -0.00001 0.00005 0.00004 -0.00001 0.00008 0.00002 -0.00003 0.00003 -0.00005 0.00004 0.00006 -0.00003 0.00011 0.00002 -0.00002 -0.00018 0.00028 0.00015 -0.00022 -0.00015 0.00008 -0.00015 0.00010 0.00013 -0.00001 -0.00015 -0.00015 0.00006 0.00000 -0.00007 -0.00003 0.00009 -0.00015 0.00016 -0.00004 0.00011 0.00019 -0.00003 -0.00022 0.00001 -0.00025 0.00008 -0.00014 0.00009 0.00018 0.00006 -0.00024 -0.00037 -0.00015 -0.00106 -0.00107 -0.00124 -0.00052 -0.00050 -0.00064 -0.00022 -0.00019 -0.00033 -0.00045 -0.00042 -0.00057 0.00056 0.00049 0.00035 0.00018 0.00012 -0.00003 0.00029 0.00023 0.00008 -0.00014 -0.00005 -0.00019 -0.00001 0.00008 -0.00006 -0.00010 -0.00001 -0.00016 -0.00181 -0.00181 -0.00185 -0.00183 -0.00183 -0.00187 -0.00167 -0.00167 -0.00170 -0.00062 -0.00015 -0.00050 -0.00018 0.00007 0.00024 -0.00009 0.00028 0.00011 0.00000 0.00025 -0.00005 -0.00005 0.00001 0.00005 -0.00010 0.00016 0.00001 0.00025 0.00025 0.00021 0.00023 0.00008 -0.00022 -0.00009 -0.00019 0.00044 0.00002 0.00032 -0.00045 -0.00022 -0.00015 -0.00002 0.00025 -0.00006 -0.00012 -0.00025 0.00023 -0.00003 0.00009 0.00036 -0.00028 0.00001 -0.00017 0.00014 -0.00002 -0.00016 -0.00013 0.00042 -0.00025 -0.00035 -0.00039 -0.00032 -0.00162 -0.00132 -0.00135 -0.00107 -0.00081 -0.00083 -0.00077 -0.00051 -0.00053 -0.00123 -0.00097 -0.00099 0.00107 0.00106 0.00069 0.00078 0.00077 0.00041 0.00118 0.00118 0.00081 0.00007 -0.00001 -0.00040 0.00007 -0.00001 -0.00039 -0.00048 -0.00057 -0.00095 -0.00298 -0.00290 -0.00246 -0.00276 -0.00269 -0.00225 -0.00270 -0.00263 -0.00219 2.80318 1.87571 2.78379 1.87224 2.92004 2.91934 2.09221 2.90969 2.09687 2.09880 2.91452 2.09510 2.09962 2.08034 2.10122 2.09018 2.08835 2.08644 1.88494 1.90029 1.92975 1.93967 1.78987 1.96858 1.91814 1.90951 1.96879 1.91543 1.90099 1.89799 1.91422 1.86350 1.97075 1.89812 1.89661 1.91834 1.92168 1.85451 1.96034 1.82939 1.93528 1.92449 1.92342 1.88763 1.93668 1.94293 1.92867 1.88262 1.87732 1.89348 1.11228 -1.08788 -3.12660 -1.07770 3.11583 1.08291 1.03903 -1.08018 -3.11450 -3.06028 1.10369 -0.93062 -0.92448 -3.04369 1.20518 -1.04049 3.10853 1.09684 3.06422 0.93006 -1.08163 0.92358 -1.21058 3.06092 -3.04066 -1.00730 1.07532 -0.91160 1.12176 -3.07880 1.12034 -3.12949 -1.04687 -1.13312 3.05310 0.94780 0.98967 -1.10730 3.07058 3.02681 0.92984 -1.17546 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000032 0.005556 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.641736e-07 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 4 4 4 5 5 5 6 6 7 7 7 3 18 6 19 4 5 8 6 9 10 7 11 12 13 14 15 16 17 1.4837 0.9927 1.4734 0.9908 1.5452 1.5447 1.1072 1.5396 1.1096 1.1106 1.5422 1.1087 1.1111 1.1009 1.1119 1.1061 1.105 1.1041 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 3 6 1 1 1 4 4 5 3 3 3 6 6 9 3 3 3 7 7 11 2 2 2 4 4 13 5 5 5 15 15 16 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 18 19 4 5 8 5 8 8 6 9 10 9 10 10 7 11 12 11 12 12 4 13 14 13 14 14 15 16 17 16 17 17 107.9851 108.8643 110.555 111.1218 102.5473 112.804 109.9061 109.4178 112.7782 109.7448 108.9001 108.7724 109.6894 106.7792 112.9167 108.74 108.6713 109.9195 110.118 106.2425 112.321 104.8109 110.8626 110.2815 110.2028 108.1632 110.9553 111.3231 110.5137 107.8734 107.5386 108.503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 19 19 19 1 1 1 5 5 5 8 8 8 1 1 1 4 4 4 8 8 8 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 3 3 3 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 5 8 4 13 14 6 9 10 6 9 10 6 9 10 7 11 12 7 11 12 7 11 12 2 13 14 2 13 14 2 13 14 15 16 17 15 16 17 15 16 63.7491 -62.3088 -179.1227 -61.655 178.5998 62.1232 59.5934 -61.8433 -178.4002 -175.297 63.2664 -53.2905 -52.8982 -174.3348 69.1083 -59.6771 178.045 62.8048 175.5219 53.244 -61.9962 52.8496 -69.4283 175.3315 -174.2211 -57.7134 61.6338 -52.2347 64.273 -176.3798 64.2184 -179.2738 -59.9267 -64.7523 175.0958 54.4458 56.8621 -63.2898 176.0602 173.5785 53.4266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.235041 0.000000 1.425648 3.780690 0.000000 2.416132 2.411823 1.531387 0.000000 2.418921 4.939740 1.532881 2.528258 0.000000 2.941846 1.421794 2.540598 1.525749 3.895539 0.000000 2.909695 6.271360 2.537607 3.891576 1.522862 5.077775 0.000000 2.040631 4.070455 1.096039 2.161877 2.160989 2.758878 2.778383 0.000000 2.680685 2.631499 2.171058 1.097785 2.786969 2.140622 4.194828 3.073500 0.000000 3.365303 2.641831 2.169982 1.097064 2.740977 2.154025 4.175148 2.537009 1.755113 0.000000 3.364124 5.057432 2.165826 2.764601 1.096080 4.174977 2.149949 2.505822 3.133558 2.522475 0.000000 2.697775 5.070246 2.166630 2.759842 1.096850 4.194509 2.134197 3.068999 2.566410 3.054247 1.768187 0.000000 2.647939 2.040430 2.814759 2.175950 4.241023 1.094040 5.258107 3.124452 2.496544 3.072695 4.757559 4.442193 0.000000 3.332788 2.050731 2.807151 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0.27540 -1.79407 0.26699 -0.07372 -0.74224 -0.11293 -0.91136 0.23721 0.04507 -0.15079 -0.07505 0.03859 0.01488 -0.14658 0.03555 -0.49947 -0.22215 -0.22928 -0.28772 -0.28752 -0.02607 0.01245 -0.00821 0.03937 0.00973 -0.01865 0.01669 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 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 1.13228 0.85955 0.94235 0.90268 1.35533 1.09109 1.02343 0.53909 0.35575 0.22303 1.13229 0.85955 0.94467 0.88927 1.13544 1.04786 1.28350 0.38934 0.25042 0.48562 1.17439 0.81414 0.74376 0.51067 0.89953 0.74165 0.92537 0.01877 0.01947 0.19738 1.17427 0.81414 0.73004 0.59832 0.87726 0.89561 0.91237 0.07602 0.19094 0.19861 1.17427 0.81422 0.72806 0.59018 0.86908 0.90217 0.90775 0.04772 0.18514 0.18864 1.17434 0.81422 0.74439 0.58246 0.75877 0.92205 0.93413 0.05114 0.15843 0.18995 1.17421 0.81435 0.72570 0.66889 0.87881 0.92462 0.92155 0.14899 0.20178 0.22272 0.52231 0.25954 0.51528 0.26634 0.51748 0.28831 0.51783 0.27711 0.51866 0.28511 0.51847 0.24119 0.52344 0.29045 0.51517 0.27257 0.51568 0.26972 0.51270 0.25656 0.49888 0.17385 0.50107 0.16832 -1.4373 2.4659 -0.0475 2.8546 -53.8190 -45.0529 -41.1937 2.0295 -4.4612 -3.0553 -7.1305 1.6356 5.4949 2.0295 -4.4612 -3.0553 -23.8559 4.3004 2.3750 14.8105 12.2509 -9.7759 0.9008 -5.6938 2.3870 -1.4302 -1348.4831 -199.1077 -87.6700 42.6607 -36.3495 8.4053 -9.1638 0.7102 -4.1065 -202.1284 -215.3305 -44.6445 -9.2246 -4.1057 3.9018 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:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.321534 0.000000 1.483710 3.876508 0.000000 2.489752 2.502849 1.545180 0.000000 2.497869 5.076354 1.544720 2.573704 0.000000 3.006006 1.473381 2.569048 1.539590 3.947054 0.000000 3.021571 6.412562 2.572872 3.951069 1.542167 5.136875 0.000000 2.034956 4.174930 1.107197 2.185971 2.179276 2.767204 2.762848 0.000000 2.758565 2.690845 2.185659 1.109560 2.850332 2.168165 4.297323 3.100704 0.000000 3.440549 2.798028 2.175518 1.110638 2.758845 2.180844 4.184756 2.571933 1.782174 0.000000 3.443034 5.154794 2.171598 2.755069 1.108705 4.176372 2.184620 2.563333 3.129216 2.474817 0.000000 2.760715 5.219454 2.172473 2.824090 1.111101 4.270610 2.188962 3.087982 2.648774 3.106019 1.775640 0.000000 2.654242 2.052320 2.805683 2.181111 4.269386 1.100865 5.302319 3.065410 2.533490 3.096451 4.745617 4.499401 0.000000 3.407741 2.138692 2.839982 2.188379 4.243902 1.111893 5.259430 2.584544 3.095462 2.523594 4.366583 4.810078 1.792020 0.000000 3.465524 6.635382 2.878451 4.276621 2.195892 5.297875 1.106128 2.623477 4.857246 4.393515 2.517514 3.111185 5.535297 5.185142 0.000000 4.000033 7.267182 3.532983 4.767452 2.199705 6.075105 1.105027 3.806528 4.975884 4.877274 2.563585 2.505844 6.284330 6.250057 1.787426 0.000000 2.651447 6.611189 2.790422 4.261344 2.188751 5.280504 1.104087 3.026376 4.523179 4.743704 3.102887 2.581530 5.214250 5.460530 1.782856 1.792894 0.000000 0.992664 4.443667 2.023933 2.686626 2.685339 3.341799 3.340053 2.867748 2.535667 3.676109 3.672226 2.527444 2.925322 3.993833 4.027965 4.146971 2.920554 0.000000 4.883998 0.990842 4.155576 2.701239 5.190288 2.024022 6.582304 4.391187 2.972813 2.582023 5.054300 5.381732 2.883287 2.417133 6.746074 7.372931 6.935451 5.045339 0.000000 6.4716265 1.0674190 0.9749501 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. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2211 NPrTT= 10914 LenC2= 2140 LenP2D= 7816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.78D-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 -347.491612086329 -347.545731291752 -0.054119205424 -347.699935834594 -0.154204542841 -347.706973477561 -0.007037642967 -347.708880526328 -0.001907048767 -347.708888285625 -0.000007759297 -347.708890580051 -0.000002294426 -347.708868008331 0.000022571720 -347.708868020275 -0.000000011944 -347.708868071911 -0.000000051637 -347.708868076838 -0.000000004926 -347.708868077492 -0.000000000654 -347.708868077500 -0.000000000008 -347.708868077502 -0.000000000002 -347.708868078 14 3.465119893558e+02 -1.466158860285e+03 4.454221663031e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10947013. IVT= 46788 IEndB= 46788 NGot= 2818572288 MDV= 2808555156 LenX= 2808555156 LenY= 2808545879 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. -5.65460711e-01 9.70178797e-01 -1.86847083e-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 -0.001979482 -0.031811888 -0.010849313 0.029227267 -0.003301070 0.016872805 0.001423319 0.028012357 0.005427056 -0.001493342 -0.004509158 -0.005206969 -0.003200929 -0.000155891 -0.005200971 -0.013442496 -0.004037380 -0.004245321 -0.005593284 0.001350164 -0.000132179 -0.001160102 -0.005155459 -0.005935905 -0.000602730 -0.000093548 0.007717445 -0.000076185 0.007913768 -0.003998349 0.002016779 0.007349762 -0.001806787 0.004219058 0.002476228 0.008690629 0.000520212 -0.003469633 0.002358694 -0.006483395 -0.003988840 -0.012103395 -0.001540969 -0.001799502 -0.006937661 -0.006636691 0.003609661 0.001194046 0.000049342 -0.006010798 0.000699188 0.000008196 -0.001773027 0.017133343 0.004745432 0.015394254 -0.003676356 0.031811888 0.009117334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -347.717001020377 -347.717015426552 -0.000014406176 -347.717014696879 0.000000729674 -347.717015683700 -0.000000986821 -347.717015697609 -0.000000013910 -347.717015698195 -0.000000000586 -347.717015698200 -0.000000000004 -347.717015698 7 3.459865370365e+02 -1.452824700990e+03 4.391362354271e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10945863. IVT= 46788 IEndB= 46788 NGot= 2818572288 MDV= 2808555156 LenX= 2808555156 LenY= 2808545879 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. (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 -18.757712 -18.754404 -9.953089 -9.937688 -9.900847 -9.900790 -9.882307 -0.924918 -0.918766 -0.721227 -0.680440 -0.605059 -0.548928 -0.537640 -0.449504 -0.430217 -0.415497 -0.404473 -0.384848 -0.363962 -0.344354 -0.322783 -0.317439 -0.311150 -0.297267 -0.270841 -0.267589 -0.222579 -0.211541 0.039879 0.043696 0.086740 0.094700 0.107007 0.111351 0.131395 0.144531 0.153797 0.161321 0.164799 0.178791 0.181908 0.190896 0.200395 0.220194 0.237508 0.251489 0.254101 0.275370 0.292243 0.309451 0.332817 0.343360 0.345867 0.373308 0.387191 0.419973 0.437496 0.464195 0.475618 0.499996 0.551238 0.658436 0.678046 0.741861 0.774681 0.791412 0.834746 0.844690 0.880947 0.917730 0.957838 0.972694 0.984597 1.001794 1.059913 1.078289 1.084490 1.116733 1.140480 1.161309 1.180572 1.191733 1.260912 1.402947 1.634821 1.644977 22.444397 22.562051 22.598508 22.645594 22.654258 41.486491 41.496584 29.118793 29.119206 15.960973 15.959925 15.957774 15.956535 15.957504 2.496882 2.557948 1.535540 1.443696 1.575896 1.475699 1.367637 1.323429 1.450156 1.372912 1.070687 1.224249 1.201912 1.463153 1.192298 1.426529 1.336472 1.088980 1.954126 1.900415 2.258359 2.245584 1.446553 1.452683 1.452678 1.284277 1.279249 1.339949 1.217875 1.337665 1.521700 0.874437 1.144306 1.292757 1.072479 1.445169 1.326344 1.323046 1.551377 1.873244 1.451336 1.353877 1.114705 1.327603 1.946845 1.985352 1.518522 1.529912 1.676991 2.681427 2.058684 2.307203 1.910317 2.062866 1.751007 2.477675 2.393716 2.417561 2.623459 2.714094 3.032500 3.224376 3.069495 3.010398 2.780220 3.056901 3.091539 2.572901 2.767743 2.574214 2.602343 2.524192 2.631626 2.589898 2.720897 2.678142 2.645176 2.898076 4.792405 4.811994 57.415495 57.406143 57.401638 57.383248 57.371205 105.851615 105.850864 3.459865370365D+02 PT321.600S Sat Sep 2 18:35:35 2017 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 -0.424574 -0.417941 -0.045137 -0.467577 -0.407218 -0.329878 -0.681631 0.218148 0.218378 0.194210 0.205067 0.196228 0.240343 0.186107 0.212260 0.214600 0.230738 0.327271 0.330605 0.00000 -9.90079 -9.88231 -0.92492 -0.91877 -0.72123 -0.68044 -0.60506 -0.54893 -0.53764 -0.44950 -0.43022 -0.41550 -0.40447 -0.38485 -0.36396 -0.34435 -0.32278 -0.31744 -0.31115 -0.29727 -0.27084 -0.26759 -0.22258 -0.21154 0.03988 0.04370 0.08674 0.09470 0.10701 0.11135 0.13139 0.14453 0.15380 0.16132 0.16480 0.17879 0.18191 0.19090 0.20039 0.22019 0.23751 0.25149 0.25410 0.27537 0.29224 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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 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 1.13238 0.85946 0.94800 0.91549 1.35070 1.06550 1.01256 0.55000 0.37330 0.23330 1.13238 0.85948 0.94865 0.90636 1.09793 1.05280 1.27902 0.38921 0.27509 0.49694 1.17450 0.81412 0.74385 0.53868 0.88978 0.72870 0.90740 0.01850 0.02981 0.19448 1.17431 0.81418 0.72779 0.61014 0.86531 0.88980 0.91010 0.06662 0.17369 0.19683 1.17431 0.81425 0.72626 0.60713 0.86014 0.89284 0.90293 0.04737 0.16692 0.18597 1.17442 0.81423 0.74259 0.60490 0.73544 0.91854 0.92278 0.05085 0.16788 0.18613 1.17425 0.81437 0.72421 0.68398 0.87074 0.92234 0.91198 0.15224 0.21347 0.21472 0.51706 0.28321 0.50991 0.27671 0.51138 0.30012 0.51230 0.28883 0.51245 0.29521 0.51449 0.24579 0.51488 0.30252 0.51061 0.28021 0.51109 0.27540 0.50800 0.25624 0.49010 0.18706 0.49194 0.17917 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 -0.440687 -0.437867 -0.039837 -0.428768 -0.378124 -0.317745 -0.682287 0.199728 0.213383 0.188506 0.198865 0.192339 0.239719 0.182599 0.209181 0.213507 0.235763 0.322840 0.328885 0.00000 -5.83145725e-01 1.04357711e+00 -2.57685221e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4822 2.6525 -0.0655 3.0392 -53.2782 -45.3606 -41.1129 2.6931 -4.1392 -2.6846 -6.6943 1.2233 5.4710 2.6931 -4.1392 -2.6846 -23.8243 4.9259 2.1806 14.8774 15.7865 -10.0995 0.5545 -5.8625 1.8617 -1.3784 -1377.0413 -208.2814 -90.5500 58.7667 -34.5110 10.0797 -6.1110 1.0239 -2.5786 -210.0648 -224.5214 -45.7602 -7.0329 -3.3476 4.0178 0 -347.7170157 9.217E-9 6.716E-5 -4.977071,0.9094834,4.0675876,2.0022573,-3.0774001,-1.9959194 C01 [X(C5H12O2)] -0.5831457 1.0435771 -0.0257685 @ 0.000004468 0.000177124 -0.000061225 -0.000145070 -0.000015377 -0.000011397 0.000010182 -0.000266027 0.000113044 -0.000108533 0.000015775 -0.000034320 0.000037411 0.000100343 0.000022163 0.000249268 0.000081570 0.000044157 -0.000010779 -0.000049430 -0.000075200 -0.000001527 0.000006806 0.000009626 0.000014905 0.000002548 0.000032200 0.000029541 0.000006326 -0.000000846 -0.000009986 -0.000007936 -0.000028009 -0.000013079 -0.000004354 -0.000012056 0.000000200 -0.000005525 0.000007543 -0.000028392 -0.000021714 -0.000022866 -0.000003229 0.000030696 0.000010088 -0.000039512 0.000012018 0.000016760 0.000003951 0.000000529 0.000019032 0.000001329 -0.000009033 -0.000027823 0.000008850 -0.000054338 -0.000000872 92.0523 AuxInfo=1/0/N:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000151085 EM64L-G09RevD.01 2-Sep-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:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6863.inp" -scrdir="/scratch/" chk=000151085-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000151085 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| 0.000357 0.000085 0.008407 0.003142 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216978e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 319.9849206044 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:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.321534 0.000000 1.483710 3.876509 0.000000 2.489752 2.502849 1.545180 0.000000 2.497869 5.076354 1.544720 2.573703 0.000000 3.006006 1.473381 2.569048 1.539590 3.947054 0.000000 3.021571 6.412563 2.572872 3.951069 1.542167 5.136875 0.000000 2.034956 4.174930 1.107197 2.185970 2.179275 2.767204 2.762848 0.000000 2.758565 2.690845 2.185659 1.109560 2.850332 2.168165 4.297323 3.100704 0.000000 3.440549 2.798028 2.175518 1.110639 2.758845 2.180843 4.184757 2.571933 1.782174 0.000000 3.443034 5.154794 2.171598 2.755069 1.108704 4.176372 2.184619 2.563333 3.129216 2.474817 0.000000 2.760716 5.219454 2.172473 2.824091 1.111101 4.270611 2.188962 3.087982 2.648774 3.106020 1.775639 0.000000 2.654241 2.052320 2.805683 2.181110 4.269385 1.100865 5.302319 3.065410 2.533490 3.096451 4.745617 4.499401 0.000000 3.407740 2.138692 2.839982 2.188378 4.243901 1.111892 5.259430 2.584543 3.095461 2.523593 4.366583 4.810078 1.792020 0.000000 3.465524 6.635382 2.878451 4.276621 2.195892 5.297876 1.106128 2.623477 4.857246 4.393516 2.517514 3.111186 5.535296 5.185141 0.000000 4.000033 7.267182 3.532983 4.767452 2.199705 6.075106 1.105027 3.806528 4.975883 4.877274 2.563585 2.505844 6.284329 6.250056 1.787426 0.000000 2.651447 6.611189 2.790422 4.261344 2.188751 5.280505 1.104086 3.026376 4.523179 4.743704 3.102886 2.581531 5.214249 5.460530 1.782856 1.792893 0.000000 0.992664 4.443667 2.023933 2.686626 2.685338 3.341799 3.340053 2.867747 2.535667 3.676109 3.672225 2.527444 2.925322 3.993832 4.027965 4.146970 2.920553 0.000000 4.883998 0.990843 4.155576 2.701239 5.190288 2.024023 6.582304 4.391187 2.972813 2.582023 5.054300 5.381733 2.883288 2.417134 6.746075 7.372931 6.935451 5.045340 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:7,5,4,6,3,2,1/rA:19OOCCCCCHHHHHHHHHHHH/rB:;s1;s3;s3;s2s4;s5;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 6.4716278 1.0674189 0.9749500 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= 2140 LenP2D= 7816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.78D-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 -347.513367571238 -347.557755780112 -0.044388208874 -347.705266197988 -0.147510417876 -347.714807597982 -0.009541399994 -347.716981680468 -0.002174082486 -347.716990233227 -0.000008552759 -347.716993885834 -0.000003652606 -347.717005200676 -0.000011314842 -347.717005198930 0.000000001746 -347.717005251351 -0.000000052421 -347.717005254380 -0.000000003029 -347.717005255680 -0.000000001300 -347.717005255690 -0.000000000011 -347.717005255692 -0.000000000002 -347.717005256 14 3.459866073223e+02 -1.452824806027e+03 4.391362728445e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10946023. IVT= 46948 IEndB= 46948 NGot= 2818572288 MDV= 2808554996 LenX= 2808554996 LenY= 2808545719 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10942568. 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= 5.13D+01 1.56D+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= 4.27D+00 3.47D-01. 57 vectors produced by pass 2 Test12= 3.14D-15 1.67D-09 XBig12= 9.58D-03 1.48D-02. 57 vectors produced by pass 3 Test12= 3.14D-15 1.67D-09 XBig12= 1.47D-06 1.26D-04. 19 vectors produced by pass 4 Test12= 3.14D-15 1.67D-09 XBig12= 2.45D-11 7.87D-07. 3 vectors produced by pass 5 Test12= 3.14D-15 1.67D-09 XBig12= 1.07D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 250 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.846 -1.016 58.995 -0.757 -0.823 54.768 91.445 -2.540 97.039 -2.563 -3.004 90.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT274.800S Sat Sep 2 18:36:09 2017 -18.75771 -18.75441 -9.95309 -9.93769 -9.90084 -9.90079 -9.88230 -0.92491 -0.91877 -0.72123 -0.68044 -0.60506 -0.54893 -0.53764 -0.44950 -0.43022 -0.41549 -0.40447 -0.38485 -0.36396 -0.34435 -0.32278 -0.31744 -0.31115 -0.29727 -0.27084 -0.26759 -0.22258 -0.21154 0.03988 0.04370 0.08674 0.09470 0.10701 0.11135 0.13140 0.14453 0.15380 0.16132 0.16480 0.17879 0.18191 0.19090 0.20040 0.22019 0.23751 0.25149 0.25410 0.27537 0.29225 0.30945 0.33282 0.34336 0.34588 0.37331 0.38721 0.41997 0.43750 0.46420 0.47563 0.50000 0.55124 0.65844 0.67805 0.74187 0.77468 0.79141 0.83475 0.84469 0.88095 0.91773 0.95784 0.97270 0.98460 1.00179 1.05992 1.07829 1.08449 1.11673 1.14048 1.16131 1.18057 1.19175 1.26091 1.40295 1.63482 1.64497 22.44440 22.56205 22.59851 22.64560 22.65426 41.48649 41.49659 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 -0.440707 -0.437870 -0.039709 -0.428833 -0.378108 -0.317717 -0.682330 0.199713 0.213387 0.188507 0.198850 0.192331 0.239705 0.182599 0.209188 0.213507 0.235775 0.322827 0.328886 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 -0.117879 -0.108984 0.160003 -0.026939 0.013072 0.104587 -0.023860 0.00000 -5.74924412e-01 -1.04610964e+00 -6.99229613e-02 7.18462005e+01 -1.01616418e+00 5.89950025e+01 -7.57013091e-01 -8.22739707e-01 5.47679519e+01 -22.3857 -6.5290 -0.0004 0.0007 0.0009 10.7937 76.8446 91.6381 116.4437 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 76.7806 91.6336 116.4253 141.9877 208.7364 270.9021 304.1926 318.4148 337.9676 383.7124 456.0986 544.5612 763.3575 782.6379 851.6595 916.7920 961.5222 992.7049 1018.8508 1049.3647 1063.2783 1089.4721 1113.4554 1133.9849 1225.7196 1240.3229 1269.7432 1307.6756 1317.4127 1338.3358 1351.8124 1367.0903 1380.4947 1392.0098 1449.6045 1461.3946 1472.4480 1482.3659 1487.9697 2953.3499 2955.5072 2963.3272 2982.7704 3007.3715 3012.9613 3035.4652 3075.5950 3090.3405 3101.7820 3533.4472 3555.3891 3.1068 2.0585 2.1272 3.2596 1.1922 3.1610 1.4168 1.2046 2.0596 2.9245 2.1578 2.9126 1.5322 1.3323 1.6925 2.5033 2.7553 1.5613 3.4223 1.4015 3.0590 1.3725 2.5144 1.4808 1.3932 1.3350 1.1525 1.2472 1.3133 1.3397 1.6094 1.1595 1.2600 1.2153 1.0836 1.0789 1.0410 1.0818 1.0555 1.0706 1.0617 1.0606 1.0368 1.0887 1.0986 1.0948 1.0995 1.0998 1.0945 1.0657 1.0662 0.0108 0.0102 0.0170 0.0387 0.0306 0.1367 0.0772 0.0720 0.1386 0.2537 0.2645 0.5089 0.5260 0.4808 0.7233 1.2396 1.5009 0.9065 2.0931 0.9093 2.0376 0.9599 1.8366 1.1219 1.2332 1.2100 1.0948 1.2566 1.3430 1.4138 1.7328 1.2768 1.4148 1.3875 1.3416 1.3576 1.3298 1.4005 1.3769 5.5017 5.4643 5.4871 5.4350 5.8016 5.8759 5.9437 6.1279 6.1884 6.2043 7.8392 7.9408 2.5207 5.4168 0.9286 1.0350 0.2208 9.0020 40.1919 214.7564 45.7346 16.5537 8.5200 23.8025 2.1939 4.0784 36.0140 44.6778 72.6890 12.3897 20.7952 29.5448 34.8703 9.3240 13.0479 21.9589 11.2972 19.0648 2.0302 2.9361 8.2008 4.7274 2.4788 29.0386 13.2169 19.7550 0.2561 7.7609 11.9739 5.2484 14.1645 57.5951 6.5674 53.9774 32.6486 16.2816 1.8224 76.8105 57.2816 29.9993 24.5765 4.0832 5.8741 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 -0.06 0.02 -0.13 0.19 0.01 0.05 -0.11 0.01 0.09 -0.15 0.00 0.04 -0.07 -0.01 0.04 -0.05 0.04 -0.12 0.20 0.05 0.02 -0.10 0.02 0.15 -0.14 0.00 0.07 -0.21 0.10 0.00 -0.23 -0.15 0.19 -0.07 0.13 0.02 -0.14 -0.18 0.13 -0.05 0.19 -0.30 0.19 0.00 -0.09 0.22 -0.05 -0.08 0.39 -0.10 0.09 -0.06 -0.12 -0.13 0.26 0.01 0.01 0.11 -0.01 -0.10 -0.01 -0.01 -0.01 0.06 -0.01 -0.02 0.09 0.02 0.02 -0.04 0.02 0.14 -0.16 -0.02 -0.04 -0.07 -0.05 -0.05 0.06 -0.08 -0.25 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