Gaussian 09 GINC-KIMIK2022 CBGUSER 000181976 EM64L-G09RevD.01 18-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 140.0505 0 1 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23582.inp" -scrdir="/scratch/" chk=000181976.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 000181976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 6 16 9 17 10 18 9 10 7 8 11 9 12 13 10 14 15 1.4325 0.9947 1.3695 0.9977 1.374 0.9972 1.213 1.2099 1.5402 1.5354 1.115 1.4917 1.1141 1.1221 1.492 1.1164 1.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 10 1 1 1 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 18 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 4 7 7 5 8 8 110.1773 112.7613 112.7365 110.4524 102.8359 108.7358 112.4664 110.5891 111.4593 111.441 110.5654 110.1554 109.1125 110.9573 104.3841 113.2025 110.1233 108.976 110.1245 111.1056 102.8088 120.1715 110.8652 128.9587 119.8967 109.7944 130.3044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 18 18 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 6 6 12 12 13 13 6 6 14 14 15 15 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 8 11 4 7 5 8 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 2 4 2 4 2 4 3 5 3 5 3 5 -61.6969 178.0859 59.8245 -0.114 179.1713 -0.3572 178.9444 63.7354 -57.802 -172.6586 177.9905 56.4531 -58.4035 -56.6826 -178.22 66.9235 -177.364 58.8744 -53.1915 63.817 -59.9445 -172.0105 -61.0339 175.2046 63.1386 159.9729 -20.8216 -77.6494 101.5561 36.8234 -143.9711 155.2282 -25.5657 -81.0109 98.1952 32.2256 -148.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2747 LenP2D= 9877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.24D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00385 0.00496 0.00958 0.01709 0.02029 0.02105 0.03734 0.03955 0.04495 0.04653 0.04757 0.05116 0.05281 0.05662 0.07606 0.09399 0.09713 0.12817 0.13527 0.15417 0.16009 0.16825 0.18402 0.20632 0.23280 0.24332 0.24690 0.25111 0.26012 0.27854 0.30605 0.31411 0.31661 0.31943 0.32096 0.32156 0.32306 0.34795 0.38764 0.43302 0.46467 0.48201 0.48412 0.49209 0.50856 0.83481 0.99379 RFO step: Lambda=-3.29746369D-07. 1 2 3 0.00155440 0.00000133 0.00000000 0.00000090 0.00000042 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.77142 1.88417 2.63001 1.88307 2.64565 1.88214 2.37831 2.36799 2.92419 2.90129 2.09949 2.85964 2.09456 2.08613 2.85869 2.09136 2.08902 1.86395 1.91399 1.90703 1.94815 1.82210 1.92868 1.96578 1.88956 1.90925 1.95202 1.91992 1.92933 1.87880 1.90612 1.87538 1.99200 1.92403 1.89525 1.90619 1.89794 1.84224 2.12174 1.95786 2.20354 2.12457 1.93506 2.22356 -1.04602 3.10884 1.05780 -0.01578 3.11756 -0.00029 -3.14039 1.01150 -1.07539 3.13949 3.05471 0.96781 -1.10049 -1.11505 3.08124 1.01294 -3.01703 1.11350 -0.89682 1.14948 -1.00318 -3.01350 -0.95267 -3.10533 1.16754 2.90302 -0.24729 -1.26923 1.86363 0.76176 -2.38856 3.08331 -0.05669 -1.03759 2.10559 0.96459 -2.17541 0.00010 0.00008 -0.00005 0.00004 0.00004 0.00003 0.00000 -0.00006 0.00013 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00006 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00020 -0.00005 -0.00006 -0.00006 -0.00009 0.00005 -0.00008 0.00007 0.00002 -0.00001 0.00004 -0.00003 -0.00011 0.00002 0.00009 -0.00008 0.00005 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00018 0.00000 -0.00023 -0.00001 -0.00023 -0.00002 0.00003 -0.00002 0.00013 0.00005 -0.00001 -0.00007 -0.00003 0.00007 0.00004 0.00000 0.00005 -0.00006 0.00015 0.00014 0.00019 0.00004 -0.00004 -0.00010 0.00003 -0.00013 0.00030 0.00016 -0.00034 0.00009 -0.00009 -0.00013 -0.00015 0.00029 -0.00008 0.00004 0.00009 -0.00020 -0.00002 0.00003 -0.00002 0.00004 0.00010 -0.00014 0.00035 0.00034 0.00049 0.00031 -0.00008 0.00010 0.00018 0.00016 -0.00026 0.00002 0.00027 -0.00015 0.00013 0.00007 -0.00035 -0.00007 0.00120 0.00103 0.00115 0.00100 0.00083 0.00096 0.00111 0.00094 0.00107 0.00058 0.00016 0.00103 0.00061 0.00087 0.00045 0.00057 0.00066 0.00088 0.00097 0.00071 0.00080 0.00052 0.00017 0.00017 0.00009 0.00032 0.00009 0.00001 0.00000 0.00014 0.00000 -0.00008 0.00003 -0.00002 -0.00005 -0.00006 0.00002 -0.00005 0.00026 -0.00026 -0.00024 0.00004 0.00009 -0.00025 -0.00002 0.00012 0.00001 0.00018 -0.00022 0.00010 -0.00023 -0.00026 0.00044 -0.00021 0.00013 0.00019 -0.00027 0.00015 0.00002 -0.00027 0.00008 0.00019 -0.00033 0.00011 0.00023 -0.00122 -0.00127 -0.00121 -0.00001 -0.00005 -0.00039 -0.00009 0.00073 0.00105 0.00058 0.00086 0.00118 0.00071 0.00094 0.00126 0.00079 0.00106 0.00146 0.00126 0.00097 0.00137 0.00116 0.00082 0.00122 0.00101 -0.00171 -0.00176 -0.00202 -0.00207 -0.00177 -0.00182 -0.00074 -0.00041 -0.00091 -0.00059 -0.00095 -0.00063 0.00034 0.00017 -0.00006 0.00008 0.00010 0.00007 0.00004 -0.00002 0.00027 0.00005 -0.00009 -0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00001 0.00020 -0.00010 -0.00010 0.00022 0.00013 -0.00029 -0.00013 0.00016 -0.00012 0.00048 -0.00005 -0.00025 -0.00014 -0.00035 0.00030 -0.00036 0.00043 0.00011 -0.00022 0.00024 -0.00018 -0.00029 0.00011 0.00018 -0.00029 0.00020 0.00009 -0.00088 -0.00093 -0.00073 0.00030 -0.00014 -0.00029 0.00010 0.00089 0.00079 0.00060 0.00113 0.00103 0.00084 0.00101 0.00091 0.00072 0.00226 0.00249 0.00241 0.00197 0.00220 0.00212 0.00193 0.00216 0.00208 -0.00113 -0.00160 -0.00100 -0.00146 -0.00090 -0.00136 -0.00016 0.00025 -0.00004 0.00038 -0.00024 0.00017 2.77176 1.88434 2.62994 1.88314 2.64575 1.88221 2.37836 2.36797 2.92446 2.90133 2.09940 2.85960 2.09452 2.08614 2.85866 2.09138 2.08901 1.86416 1.91389 1.90693 1.94837 1.82223 1.92838 1.96566 1.88971 1.90913 1.95250 1.91987 1.92909 1.87866 1.90577 1.87568 1.99164 1.92446 1.89537 1.90596 1.89818 1.84206 2.12145 1.95798 2.20372 2.12428 1.93526 2.22364 -1.04690 3.10790 1.05707 -0.01548 3.11742 -0.00058 -3.14030 1.01239 -1.07460 3.14010 3.05583 0.96884 -1.09965 -1.11404 3.08215 1.01366 -3.01477 1.11599 -0.89441 1.15145 -1.00098 -3.01138 -0.95074 -3.10316 1.16962 2.90189 -0.24889 -1.27023 1.86217 0.76086 -2.38992 3.08315 -0.05644 -1.03763 2.10597 0.96435 -2.17524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000046 0.004799 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.470790e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 6 16 9 17 10 18 9 10 7 8 11 9 12 13 10 14 15 1.4666 0.9971 1.3917 0.9965 1.4 0.996 1.2585 1.2531 1.5474 1.5353 1.111 1.5133 1.1084 1.1039 1.5128 1.1067 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 9 10 1 1 1 7 7 8 6 6 6 9 9 12 6 6 6 10 10 14 2 2 4 3 3 5 1 2 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 17 18 7 8 11 8 11 11 9 12 13 12 13 13 10 14 15 14 15 15 4 7 7 5 8 8 106.7966 109.6638 109.2646 111.6206 104.3985 110.505 112.631 108.2636 109.392 111.8424 110.0035 110.5427 107.6472 109.2127 107.4511 114.133 110.2388 108.5901 109.2166 108.7441 105.5528 121.567 112.1774 126.2537 121.7289 110.8706 127.4005 -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 = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 16 16 16 17 17 18 18 1 1 1 8 8 8 11 11 11 1 1 1 7 7 7 11 11 11 6 6 12 12 13 13 6 6 14 14 15 1 1 1 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 6 6 9 9 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 7 8 11 4 7 5 8 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 2 4 2 4 2 4 3 5 3 5 3 -59.9326 178.1233 60.6072 -0.9039 178.623 -0.0164 -179.9313 57.9547 -61.6154 179.8796 175.0217 55.4516 -63.0534 -63.8878 176.5421 58.0371 -172.8633 63.7988 -51.3842 65.8601 -57.4779 -172.6608 -54.5842 -177.9221 66.8949 166.331 -14.1688 -72.7218 106.7784 43.6456 -136.8542 176.6609 -3.2479 -59.4497 120.6415 55.2669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0505 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.293241 0.000000 4.626915 6.566143 0.000000 2.875745 2.239844 6.485146 0.000000 4.324217 4.706521 2.237996 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13228 0.85954 0.93891 0.91440 1.11747 1.29807 1.04690 0.33485 0.48717 0.32868 1.13232 0.85941 0.95275 0.87558 1.05367 1.23826 1.17258 0.25997 0.47159 0.38739 1.13232 0.85941 0.95157 0.87823 1.03242 1.26094 1.17062 0.23505 0.51275 0.38021 1.13244 0.85926 0.97085 0.83569 1.23211 1.05194 1.13224 0.38983 0.29913 0.33291 1.13244 0.85924 0.97318 0.82947 1.28397 1.02467 1.10660 0.42648 0.36586 0.21413 1.17443 0.81418 0.74356 0.53653 0.86793 0.93538 0.74556 0.04838 0.19381 -0.00956 1.17419 0.81417 0.72479 0.64646 0.85244 0.90263 0.95674 0.08208 0.14921 0.23080 1.17421 0.81415 0.72653 0.65270 0.89190 0.93153 0.87901 0.11966 0.21641 0.13324 1.17462 0.81393 0.81344 0.20163 0.89799 0.78427 0.77726 0.11818 0.13456 0.09183 1.17461 0.81398 0.81096 0.21326 0.81288 0.71905 0.93083 0.05485 0.17076 0.11130 0.51357 0.26319 0.49934 0.24101 0.49063 0.20036 0.49802 0.23548 0.49691 0.21642 0.47300 0.15590 0.46977 0.15105 0.47044 0.15393 0.1042 -0.4423 -1.2664 1.3455 -46.1410 -57.3075 -65.6966 0.0091 0.1054 -1.9482 10.2407 -0.9258 -9.3149 0.0091 0.1054 -1.9482 7.5893 28.1208 17.3339 12.2903 3.1271 -39.2046 5.4244 16.3594 6.7766 8.2405 -1264.0801 -149.7754 -496.2837 79.1087 13.9715 89.5329 -51.9518 19.1762 -49.9931 -312.8467 -283.7384 -101.3290 -20.3968 4.1528 13.0029 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.323827 0.000000 4.762568 6.672915 0.000000 2.811006 2.314036 6.578538 0.000000 4.346319 4.961948 2.318511 5.176884 0.000000 1.466574 3.762452 3.781466 2.879850 2.930552 0.000000 2.493530 2.411816 4.427059 2.475158 3.129225 1.547415 0.000000 2.372292 4.971240 2.399480 4.391043 2.482210 1.535295 2.565145 0.000000 2.970916 1.391739 5.886658 1.258550 4.371551 2.535128 1.513257 3.904291 0.000000 3.762739 5.363370 1.400018 5.256181 1.253085 2.558263 3.145047 1.512754 4.555089 0.000000 2.127598 3.987959 4.054781 2.956159 2.837993 1.111005 2.169418 2.173514 2.797557 2.773306 0.000000 2.771158 2.758041 4.552318 3.080742 3.682991 2.190082 1.108396 2.784945 2.129659 3.476063 3.092906 0.000000 3.445669 2.563655 4.154573 3.244860 2.459464 2.193632 1.103931 2.850885 2.146642 2.856453 2.497791 1.783562 0.000000 2.646665 5.149810 2.656683 4.748858 3.178535 2.181162 2.800277 1.106698 4.179407 2.148318 3.095463 2.562251 3.191449 0.000000 2.516187 5.868866 2.616906 4.932208 3.191181 2.159005 3.503189 1.105462 4.682651 2.141314 2.535064 3.759915 3.871004 1.761500 0.000000 0.997062 3.934452 5.628697 2.041306 4.901341 1.997520 2.647559 3.244130 2.570638 4.515574 2.369636 3.047740 3.649220 3.561420 3.438560 0.000000 4.858563 0.996475 7.605713 2.389707 5.855913 4.487108 3.279534 5.807544 1.965513 6.272451 4.615854 3.632630 3.511716 6.012259 6.635068 4.290902 0.000000 5.625823 7.097033 0.995983 7.209142 2.390924 4.516123 5.007301 3.268297 6.441793 1.967777 4.658546 5.186354 4.535019 3.569204 3.537110 6.440434 8.041664 0.000000 2.4643917 0.6597674 0.5510274 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2742 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.62D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -570.510054397492 -570.604476424241 -0.094422026749 -570.702838719224 -0.098362294983 -569.946910154515 0.755928564709 -570.708102670323 -0.761192515808 -570.795458653918 -0.087355983596 -570.797170443697 -0.001711789779 -570.797281809230 -0.000111365533 -570.797288807477 -0.000006998247 -570.797314843080 -0.000026035603 -570.797314767422 0.000000075658 -570.797314919623 -0.000000152201 -570.797314935157 -0.000000015534 -570.797314942235 -0.000000007078 -570.797314942519 -0.000000000284 -570.797314942524 -0.000000000005 -570.797314942535 -0.000000000011 -570.797314943 17 5.688566911010e+02 -2.432797412205e+03 7.473554867042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24050106. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.09843166e-02 -1.74033249e-01 -4.98246945e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008426514 0.001081026 0.026701273 -0.011122951 -0.011518557 -0.024814097 0.029364966 -0.000924301 0.010414272 -0.018510105 0.045299709 0.051383382 -0.034589101 0.001137612 -0.060798816 0.001311837 -0.004101453 -0.003102368 0.016458007 -0.007366055 -0.014254636 -0.002015512 0.004318026 0.015555495 0.013207109 -0.032851314 -0.034672334 0.026728002 -0.001656194 0.041513060 0.002583351 -0.004021768 -0.005701895 -0.000323979 0.004781904 0.002654275 -0.006575474 0.004038608 0.008995547 -0.002999330 0.003477042 -0.005310862 -0.004014377 -0.001709175 -0.009687822 0.000636967 0.000028672 -0.002830771 0.003331051 0.000254299 0.003570377 -0.005043949 -0.000268081 0.000385919 0.060798816 0.018619719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -570.809578520505 -570.809624651918 -0.000046131414 -570.809624748289 -0.000000096371 -570.809624864393 -0.000000116104 -570.809624966747 -0.000000102354 -570.809624984667 -0.000000017920 -570.809624984977 -0.000000000310 -570.809624985005 -0.000000000028 -570.809624985006 -0.000000000001 -570.809624985 9 5.683531069004e+02 -2.417371054076e+03 7.399124470776e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24048799. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.829433 -18.821729 -18.788546 -18.780523 -18.754640 -10.059298 -10.052606 -9.970271 -9.926607 -9.926595 -1.037699 -1.029281 -0.957271 -0.948806 -0.926744 -0.743858 -0.702437 -0.615410 -0.570550 -0.528411 -0.485240 -0.466979 -0.445261 -0.437021 -0.426088 -0.422881 -0.408284 -0.392438 -0.366831 -0.351412 -0.345749 -0.343360 -0.331420 -0.296842 -0.289920 -0.284969 -0.253325 -0.245183 -0.221737 -0.070724 -0.064252 0.024144 0.029321 0.063415 0.081453 0.105577 0.120416 0.126541 0.140967 0.151736 0.160432 0.175192 0.180318 0.197778 0.204882 0.215789 0.229354 0.263633 0.271239 0.301223 0.313569 0.325109 0.349809 0.363486 0.373378 0.381433 0.399408 0.409628 0.447467 0.463959 0.475626 0.481686 0.496517 0.566926 0.595053 0.607096 0.621150 0.642009 0.658438 0.695008 0.702419 0.743697 0.781721 0.790451 0.800665 0.815958 0.838133 0.857297 0.880273 0.889214 0.915469 0.965231 1.003148 1.017124 1.051922 1.060481 1.111740 1.142263 1.187177 1.311617 1.377037 1.537414 1.554356 1.649180 1.665648 1.735077 22.326530 22.394265 22.513092 22.625576 22.635061 41.433024 41.440327 41.498107 41.506533 41.541195 29.115878 29.115985 29.117312 29.117188 29.118241 15.958067 15.958263 15.961032 15.954158 15.954932 2.508475 2.509388 2.806860 2.852081 2.541949 1.610239 1.579121 1.846262 1.887798 1.739170 1.352581 1.577807 1.884223 1.681808 1.852176 1.889686 1.917691 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13234 0.85948 0.94246 0.92608 1.10929 1.29668 1.03494 0.32775 0.48860 0.34678 1.13237 0.85935 0.95658 0.88739 1.03708 1.23165 1.17576 0.24418 0.46733 0.40706 1.13238 0.85935 0.95506 0.89188 1.04298 1.24159 1.15837 0.26829 0.48802 0.37091 1.13253 0.85919 0.97343 0.86216 1.25000 1.03682 1.09189 0.41600 0.30994 0.33519 1.13254 0.85917 0.97650 0.85501 1.24772 1.03560 1.09220 0.43532 0.36628 0.24327 1.17445 0.81418 0.74120 0.54514 0.85923 0.93676 0.74280 0.05135 0.18510 -0.01181 1.17421 0.81417 0.72808 0.64031 0.84354 0.90952 0.95148 0.07893 0.16070 0.21775 1.17421 0.81414 0.72861 0.64446 0.88285 0.93983 0.87891 0.10858 0.21785 0.13124 1.17473 0.81395 0.81401 0.23610 0.88854 0.76373 0.75601 0.11804 0.13087 0.09678 1.17471 0.81400 0.81098 0.24554 0.79377 0.71471 0.90437 0.07829 0.16404 0.11405 0.51389 0.26421 0.50234 0.23775 0.50028 0.20017 0.50276 0.23238 0.50137 0.20871 0.47159 0.15829 0.47105 0.14590 0.47230 0.14928 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C H H H H H H H H -0.464403 -0.398759 -0.408820 -0.267150 -0.243601 -0.038404 -0.518686 -0.520694 0.207242 0.185542 0.221898 0.259911 0.299552 0.264860 0.289921 0.370117 0.383050 0.378425 0.00000 -2.66937495e-02 -4.09972932e-01 -5.83507699e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0678 -1.0420 -1.4831 1.8139 -45.3543 -58.2960 -66.4966 0.1743 0.8195 0.3639 11.3613 -1.5804 -9.7809 0.1743 0.8195 0.3639 1.4846 26.6781 12.6806 11.1277 1.6668 -35.9004 6.7506 9.9058 5.0869 12.9710 -1284.4629 -163.7463 -492.7329 86.9209 17.9586 88.2981 -44.2390 24.9427 -35.7774 -330.7241 -304.1623 -99.9040 -1.1551 0.0965 2.9587 0 -570.809625 9.409E-9 5.602E-5 8.4468409,-1.1749545,-7.2718863,0.1296065,0.609309,0.2705632 C01 [X(C5H8O5)] -0.0266937 -0.4099729 -0.5835077 @ 0.000067339 -0.000021393 0.000102424 0.000027812 0.000013332 0.000054789 0.000041579 0.000003734 -0.000001667 -0.000088865 -0.000040561 -0.000010504 0.000074414 0.000000502 0.000044553 0.000114926 0.000050201 -0.000148201 -0.000082612 -0.000096135 0.000023350 -0.000001358 0.000040520 0.000018084 0.000079823 -0.000013907 -0.000125692 -0.000171983 -0.000031442 -0.000023784 -0.000001173 -0.000012915 0.000045700 -0.000009986 0.000021450 0.000027674 -0.000014419 0.000030622 -0.000012275 0.000059086 -0.000008115 -0.000006815 -0.000005908 -0.000024631 0.000033385 -0.000060212 0.000065079 0.000007114 -0.000038780 0.000017352 0.000006494 0.000010317 0.000006305 -0.000034630 140.0505 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000181976 EM64L-G09RevD.01 18-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0505 0 1 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-927.inp" -scrdir="/scratch/" chk=000181976-Freq.chk nprocshared=4 mem=3GB #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 000181976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000227 0.000065 0.016654 0.005542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.416798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.2958752764 116 272 116 39 39 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.323827 0.000000 4.762567 6.672915 0.000000 2.811006 2.314037 6.578537 0.000000 4.346320 4.961948 2.318510 5.176884 0.000000 1.466574 3.762452 3.781465 2.879850 2.930552 0.000000 2.493530 2.411815 4.427059 2.475157 3.129225 1.547415 0.000000 2.372292 4.971239 2.399480 4.391042 2.482210 1.535295 2.565145 0.000000 2.970916 1.391739 5.886657 1.258550 4.371550 2.535128 1.513256 3.904290 0.000000 3.762740 5.363369 1.400018 5.256180 1.253085 2.558263 3.145047 1.512754 4.555088 0.000000 2.127598 3.987959 4.054780 2.956159 2.837993 1.111005 2.169418 2.173514 2.797557 2.773306 0.000000 2.771159 2.758041 4.552317 3.080742 3.682992 2.190083 1.108396 2.784946 2.129659 3.476062 3.092907 0.000000 3.445669 2.563654 4.154572 3.244860 2.459463 2.193632 1.103931 2.850885 2.146642 2.856453 2.497791 1.783562 0.000000 2.646665 5.149810 2.656683 4.748858 3.178536 2.181162 2.800278 1.106699 4.179406 2.148319 3.095464 2.562251 3.191450 0.000000 2.516188 5.868866 2.616905 4.932208 3.191181 2.159006 3.503189 1.105462 4.682651 2.141315 2.535064 3.759916 3.871004 1.761501 0.000000 0.997062 3.934452 5.628696 2.041306 4.901341 1.997520 2.647559 3.244130 2.570638 4.515574 2.369637 3.047741 3.649221 3.561421 3.438561 0.000000 4.858564 0.996476 7.605713 2.389707 5.855913 4.487108 3.279534 5.807544 1.965513 6.272451 4.615855 3.632630 3.511717 6.012260 6.635069 4.290903 0.000000 5.625823 7.097032 0.995983 7.209141 2.390923 4.516123 5.007301 3.268297 6.441792 1.967776 4.658546 5.186353 4.535018 3.569204 3.537109 6.440434 8.041664 0.000000 C5H8O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0505 AuxInfo=1/0/N:7,8,6,9,10,1,2,4,3,5/E:(1,2)(4,5)(7,9)(8,10)/CRV:4.3,5.3,8.1,10.1/rA:18OOOO1O1CCCC3C3HHHHHHHH/rB:;;;;s1;s6;s6;s2s4s7;s3s5s8;s6;s7;s7;s8;s8;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;; 2.4643911 0.6597675 0.5510275 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= 2926 NPrTT= 15112 LenC2= 2742 LenP2D= 9826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 3.62D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 115 115 115 115 115 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -570.515079333459 -570.602774025855 -0.087694692395 -570.669923625520 -0.067149599666 -570.065111616872 0.604812008648 -570.755619225358 -0.690507608486 -570.802111748341 -0.046492522983 -570.809221848184 -0.007110099843 -570.809587607109 -0.000365758925 -570.809588665189 -0.000001058080 -570.809600518413 -0.000011853224 -570.809596258252 0.000004260161 -570.809596255161 0.000000003090 -570.809596290326 -0.000000035164 -570.809596308746 -0.000000018420 -570.809596312548 -0.000000003802 -570.809596312690 -0.000000000143 -570.809596312673 0.000000000017 -570.809596312693 -0.000000000020 -570.809596313 18 5.683532004155e+02 -2.417371194084e+03 7.399125220797e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24048991. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24040995. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.27D-15 1.75D-09 XBig12= 9.83D+01 4.84D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.27D-15 1.75D-09 XBig12= 7.73D+01 2.44D+00. 54 vectors produced by pass 2 Test12= 5.27D-15 1.75D-09 XBig12= 1.93D-01 5.15D-02. 54 vectors produced by pass 3 Test12= 5.27D-15 1.75D-09 XBig12= 1.16D-04 1.03D-03. 35 vectors produced by pass 4 Test12= 5.27D-15 1.75D-09 XBig12= 9.50D-09 8.84D-06. 4 vectors produced by pass 5 Test12= 5.27D-15 1.75D-09 XBig12= 1.05D-12 1.11D-07. 1 vectors produced by pass 6 Test12= 5.27D-15 1.75D-09 XBig12= 2.77D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 256 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.471 1.255 70.587 4.917 0.415 49.622 123.303 3.782 139.495 17.137 1.996 88.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT385.200S 2017-09-18T21:22:52.000+02:00 -18.82943 -18.82173 -18.78854 -18.78052 -18.75463 -10.05930 -10.05260 -9.97027 -9.92660 -9.92660 -1.03770 -1.02928 -0.95727 -0.94881 -0.92674 -0.74386 -0.70244 -0.61541 -0.57055 -0.52841 -0.48524 -0.46698 -0.44526 -0.43702 -0.42609 -0.42288 -0.40828 -0.39244 -0.36683 -0.35141 -0.34575 -0.34336 -0.33142 -0.29684 -0.28992 -0.28497 -0.25332 -0.24518 -0.22173 -0.07072 -0.06425 0.02415 0.02932 0.06342 0.08146 0.10558 0.12042 0.12654 0.14097 0.15173 0.16044 0.17519 0.18032 0.19779 0.20486 0.21579 0.22936 0.26362 0.27126 0.30120 0.31359 0.32513 0.34982 0.36344 0.37337 0.38142 0.39942 0.40965 0.44747 0.46397 0.47563 0.48168 0.49652 0.56696 0.59505 0.60710 0.62116 0.64201 0.65844 0.69501 0.70242 0.74370 0.78172 0.79046 0.80068 0.81595 0.83815 0.85729 0.88027 0.88923 0.91547 0.96524 1.00316 1.01712 1.05192 1.06047 1.11174 1.14226 1.18716 1.31162 1.37705 1.53741 1.55434 1.64918 1.66566 1.73508 22.32653 22.39427 22.51310 22.62558 22.63506 41.43303 41.44033 41.49811 41.50654 41.54120 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O C C C C C H H H H H H H H -0.464417 -0.398758 -0.408813 -0.267165 -0.243606 -0.038244 -0.518798 -0.520742 0.207251 0.185548 0.221861 0.259951 0.299556 0.264861 0.289926 0.370094 0.383056 0.378437 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O O C C C C C -0.094323 -0.015702 -0.030376 -0.267165 -0.243606 0.183617 0.040710 0.034045 0.207251 0.185548 0.00000 5.73337827e-02 -6.56736742e-01 2.73373429e-01 8.64710707e+01 1.25543640e+00 7.05872755e+01 4.91653220e+00 4.14794354e-01 4.96216288e+01 -13.1395 -8.1817 -0.0011 -0.0008 -0.0007 10.3050 38.9747 49.9026 76.6491 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 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 38.9724 49.8600 76.6298 96.3038 164.8806 201.8758 285.0353 322.7681 376.2648 439.7298 488.1732 505.5230 530.6677 588.2422 591.6629 627.4143 646.4178 663.6588 830.8627 866.5877 873.9151 912.5953 1016.0989 1040.6124 1055.2559 1075.1123 1110.6180 1165.2775 1220.9930 1240.7498 1252.3564 1273.3425 1329.5645 1349.4797 1364.2146 1413.2487 1424.2255 1435.5413 1637.1929 1658.4826 2968.9180 2999.2249 3011.8288 3067.2721 3074.7667 3463.7323 3506.0812 3514.1339 10.5058 8.0558 3.9469 4.3838 3.3252 6.2465 5.7514 6.3431 6.7756 1.8530 3.5741 1.8954 2.3907 4.0875 1.0873 2.7269 1.4232 1.6992 3.1332 2.7341 4.4315 2.6173 2.9846 2.7993 2.4868 2.0319 1.9889 1.2780 1.2445 1.4091 1.5142 1.2129 1.2966 2.0096 2.0273 1.8020 1.1094 1.0910 7.3233 8.0336 1.0840 1.0638 1.0620 1.0977 1.0962 1.0651 1.0639 1.0640 0.0094 0.0118 0.0137 0.0240 0.0533 0.1500 0.2753 0.3893 0.5652 0.2111 0.5018 0.2854 0.3967 0.8333 0.2243 0.6325 0.3504 0.4409 1.2744 1.2097 1.9940 1.2843 1.8155 1.7860 1.6316 1.3838 1.4454 1.0225 1.0932 1.2781 1.3993 1.1587 1.3505 2.1562 2.2230 2.1205 1.3259 1.3247 11.5653 13.0192 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