Gaussian 09 GINC-KIMIK2125 CBGUSER 000084460 EM64L-G09RevD.01 14-Jun-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 150.06849999999997 0 1 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28327.inp" -scrdir="/scratch/" chk=000084460.chk nprocshared=8 mem=31GB #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 000084460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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 R18 1 1 2 3 4 5 5 6 6 6 6 7 7 7 10 11 11 11 5 10 8 9 10 8 9 7 8 12 13 9 14 15 11 16 17 18 1.3816 1.3761 1.2213 1.2213 1.2239 1.3586 1.3587 1.5302 1.5049 1.0939 1.0939 1.5048 1.0939 1.0938 1.4989 1.0927 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 8 7 7 7 8 8 12 6 6 6 9 9 14 2 2 5 3 3 5 1 1 4 10 10 10 16 16 17 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 9 8 12 13 12 13 13 9 14 15 14 15 15 5 6 6 5 7 7 4 11 11 16 17 18 17 18 18 113.1769 121.609 121.6223 116.6773 105.0693 111.2996 111.266 109.8039 109.8168 109.5014 105.0762 111.2706 111.3042 109.8091 109.7977 109.499 128.6158 124.8977 106.4841 128.6158 124.9023 106.4792 125.3482 110.6525 123.9992 109.7491 109.4009 109.7385 108.6169 110.6508 108.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 1 1 9 9 1 1 8 8 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 14 14 15 15 1 1 1 4 4 4 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 5 5 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 8 9 4 11 2 6 2 6 3 7 3 7 9 14 15 9 14 15 9 14 15 2 5 2 5 2 5 3 5 3 5 3 5 16 17 18 16 17 18 89.9926 -93.6005 0.1262 -179.9939 0.8649 -178.5771 -175.7112 4.8468 -0.8488 178.5698 175.7268 -4.8546 -0.012 -118.7948 118.7747 -118.7995 122.4177 -0.0128 118.7735 -0.0093 -122.4398 177.9068 -2.6248 -62.3058 117.1625 58.1525 -122.3791 -177.9094 2.6445 -58.1497 122.4043 62.297 -117.1491 60.5564 179.6375 -61.2413 -119.5618 -0.4807 118.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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= 3240 NPrTT= 16905 LenC2= 3090 LenP2D= 11121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.00778 0.00929 0.01301 0.01536 0.01749 0.02002 0.03114 0.03927 0.04125 0.04146 0.05394 0.05576 0.07457 0.07476 0.08681 0.08788 0.08850 0.11420 0.15490 0.16072 0.16569 0.18141 0.22672 0.22795 0.24960 0.24999 0.25001 0.25056 0.28070 0.29654 0.30662 0.31084 0.31885 0.34209 0.34370 0.34370 0.34419 0.34442 0.34524 0.34602 0.36007 0.41515 0.50375 0.51973 0.89364 0.93310 0.94820 RFO step: Lambda=-7.95779217D-07. 1 2 0.00058190 0.00000036 0.00000290 0.00000289 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 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 2.68592 2.77483 2.35402 2.35405 2.32966 2.68665 2.68661 2.93562 2.89609 2.08425 2.08496 2.89598 2.08498 2.08420 2.84242 2.08493 2.07689 2.08499 1.96209 2.12489 2.12512 2.03284 1.85662 1.97024 1.97193 1.89318 1.89838 1.87141 1.85655 1.97184 1.97055 1.89818 1.89315 1.87147 2.18934 2.25503 1.83882 2.18929 2.25499 1.83891 2.13325 1.87230 2.27763 1.91964 1.91134 1.91951 1.91789 1.87755 1.91769 1.55664 -1.55614 0.00070 3.14060 -0.01565 3.12481 3.09858 -0.04415 0.01566 -3.12446 -3.09856 0.04451 0.00056 -2.08075 2.07495 -2.07375 2.12813 0.00065 2.08220 0.00089 -2.12659 -3.11892 0.02387 -0.99478 2.14801 1.03523 -2.10517 3.11837 -0.02477 -1.03603 2.10401 0.99393 -2.14921 1.03062 3.13998 -1.03417 -2.11285 -0.00348 2.10555 0.00014 -0.00016 0.00038 0.00037 0.00032 0.00015 0.00017 0.00010 0.00007 0.00002 -0.00001 0.00007 -0.00001 0.00003 -0.00001 0.00004 -0.00002 0.00003 -0.00007 -0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00005 0.00010 -0.00005 -0.00004 0.00009 -0.00005 -0.00001 -0.00002 0.00003 0.00004 -0.00004 -0.00001 0.00002 -0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00005 -0.00003 -0.00002 0.00002 0.00004 0.00005 0.00064 -0.00089 0.00014 0.00014 0.00029 0.00025 0.00025 -0.00005 0.00015 0.00008 0.00002 0.00016 0.00002 0.00008 0.00019 0.00003 0.00003 0.00003 0.00034 -0.00004 -0.00006 0.00011 0.00010 -0.00010 0.00015 -0.00016 0.00003 -0.00003 0.00010 0.00016 -0.00010 0.00005 -0.00018 -0.00003 -0.00021 0.00035 -0.00015 -0.00018 0.00032 -0.00016 0.00013 0.00025 -0.00039 0.00006 -0.00003 -0.00002 0.00013 -0.00026 0.00012 0.00064 -0.00134 -0.00049 0.00089 -0.00080 -0.00134 0.00109 0.00055 0.00076 0.00136 -0.00113 -0.00052 0.00004 -0.00018 -0.00018 0.00022 0.00001 0.00000 0.00022 0.00000 0.00000 -0.00090 -0.00032 -0.00105 -0.00047 -0.00116 -0.00058 0.00090 0.00026 0.00117 0.00054 0.00107 0.00043 -0.00105 -0.00087 -0.00075 0.00049 0.00067 0.00079 -0.00017 0.00014 0.00028 0.00027 0.00014 0.00010 0.00013 0.00033 0.00008 0.00001 -0.00006 0.00007 -0.00007 0.00002 -0.00016 0.00007 -0.00010 0.00007 -0.00050 -0.00008 -0.00010 0.00014 0.00000 -0.00001 0.00019 -0.00028 -0.00001 0.00009 0.00000 0.00020 -0.00003 -0.00002 -0.00026 0.00009 0.00001 0.00009 -0.00009 -0.00001 0.00010 -0.00009 -0.00008 -0.00020 0.00028 0.00005 -0.00020 0.00006 0.00010 -0.00012 0.00012 -0.00082 0.00093 -0.00001 0.00014 0.00088 0.00074 -0.00078 -0.00092 -0.00068 -0.00087 0.00098 0.00079 -0.00021 -0.00031 -0.00055 0.00014 0.00004 -0.00020 -0.00011 -0.00021 -0.00045 0.00049 0.00064 0.00032 0.00047 0.00027 0.00042 -0.00050 -0.00029 -0.00027 -0.00006 -0.00032 -0.00011 0.00005 0.00008 0.00014 0.00020 0.00024 0.00029 0.00047 -0.00075 0.00042 0.00041 0.00043 0.00035 0.00037 0.00028 0.00023 0.00009 -0.00004 0.00023 -0.00005 0.00010 0.00003 0.00011 -0.00008 0.00010 -0.00016 -0.00011 -0.00014 0.00026 0.00010 -0.00011 0.00034 -0.00044 0.00002 0.00006 0.00010 0.00035 -0.00013 0.00003 -0.00045 0.00006 -0.00020 0.00044 -0.00024 -0.00018 0.00042 -0.00024 0.00005 0.00005 -0.00010 0.00011 -0.00022 0.00003 0.00023 -0.00038 0.00023 -0.00017 -0.00041 -0.00050 0.00103 0.00009 -0.00060 0.00031 -0.00038 0.00008 0.00049 -0.00014 0.00026 -0.00018 -0.00049 -0.00073 0.00036 0.00005 -0.00020 0.00011 -0.00020 -0.00045 -0.00041 0.00031 -0.00073 0.00000 -0.00089 -0.00016 0.00040 -0.00003 0.00090 0.00047 0.00075 0.00032 -0.00100 -0.00079 -0.00062 0.00070 0.00091 0.00108 2.68639 2.77408 2.35444 2.35446 2.33009 2.68700 2.68698 2.93590 2.89633 2.08434 2.08492 2.89621 2.08493 2.08430 2.84245 2.08504 2.07681 2.08510 1.96193 2.12478 2.12497 2.03310 1.85672 1.97013 1.97227 1.89274 1.89840 1.87147 1.85665 1.97219 1.97041 1.89822 1.89271 1.87153 2.18914 2.25546 1.83858 2.18910 2.25541 1.83867 2.13330 1.87235 2.27753 1.91975 1.91112 1.91954 1.91812 1.87717 1.91793 1.55647 -1.55655 0.00020 -3.14156 -0.01556 3.12421 3.09889 -0.04453 0.01575 -3.12397 -3.09870 0.04477 0.00038 -2.08124 2.07422 -2.07339 2.12818 0.00045 2.08231 0.00069 -2.12704 -3.11933 0.02418 -0.99551 2.14800 1.03434 -2.10533 3.11878 -0.02480 -1.03513 2.10449 0.99468 -2.14890 1.02962 3.13920 -1.03478 -2.11215 -0.00257 2.10663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000080 0.002235 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.143044e-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 3 4 5 5 6 6 6 6 7 7 7 10 11 11 11 5 10 8 9 10 8 9 7 8 12 13 9 14 15 11 16 17 18 1.4213 1.4684 1.2457 1.2457 1.2328 1.4217 1.4217 1.5535 1.5325 1.1029 1.1033 1.5325 1.1033 1.1029 1.5041 1.1033 1.099 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 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 5 1 1 8 7 7 7 8 8 12 6 6 6 9 9 14 2 2 5 3 3 5 1 1 4 10 10 10 16 16 17 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 10 8 9 9 8 12 13 12 13 13 9 14 15 14 15 15 5 6 6 5 7 7 4 11 11 16 17 18 17 18 18 112.4194 121.7475 121.7603 116.473 106.3766 112.8867 112.9832 108.4713 108.769 107.2241 106.3725 112.9782 112.904 108.7579 108.4698 107.2274 125.44 129.2035 105.3564 125.4369 129.2012 105.3619 122.2263 107.275 130.4986 109.9873 109.5119 109.9797 109.8872 107.5759 109.8756 -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 = 0.0001|-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|-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 10 10 5 5 1 1 9 9 1 1 8 8 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 14 14 15 15 1 1 1 4 4 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 5 5 10 10 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 8 9 4 11 2 6 2 6 3 7 3 7 9 14 15 9 14 15 9 14 15 2 5 2 5 2 5 3 5 3 5 3 5 16 17 18 16 17 89.1889 -89.1602 0.0399 -180.0567 -0.8964 179.0384 177.5355 -2.5297 0.8975 -179.0181 -177.5342 2.5502 0.0319 -119.2183 118.8861 -118.817 121.9328 0.0372 119.3011 0.051 -121.8447 -178.7011 1.3675 -56.9966 123.0719 59.3142 -120.6173 178.6697 -1.4191 -59.3601 120.5511 56.9479 -123.1409 59.0499 179.9078 -59.2533 -121.0576 -0.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.853665 0.000000 2.853955 4.609345 0.000000 2.310946 3.637536 3.725819 0.000000 1.381581 2.325627 2.325637 2.641969 0.000000 3.627704 2.420576 3.593408 4.200847 2.295815 0.000000 3.627724 3.593363 2.420555 4.226346 2.295761 1.530213 0.000000 2.392115 1.221302 3.485999 3.264825 1.358622 1.504871 2.409060 0.000000 2.392322 3.486047 1.221253 3.314519 1.358681 2.409146 1.504839 2.312874 0.000000 1.376112 3.448644 3.501694 1.223915 2.301949 4.336363 4.350368 3.143782 3.173150 0.000000 2.365448 4.541507 4.580174 2.407550 3.624678 5.755876 5.765961 4.455889 4.475761 1.498891 0.000000 4.272694 2.780449 4.295090 4.289725 3.015423 1.093892 2.180416 2.139318 3.155082 4.697750 6.156045 0.000000 4.316464 2.757211 4.279286 5.196936 3.050449 1.093860 2.179972 2.139458 3.154558 5.198517 6.541722 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0.22231 0.06772 -0.07684 0.08995 0.04133 0.00798 -0.01317 -0.27514 -0.05806 0.33047 0.42289 0.28385 -0.33701 0.32308 -0.15096 -0.00213 -0.22068 -0.45836 0.33544 0.00783 0.17100 -0.03180 0.13303 0.09505 0.02756 -0.08961 0.44798 -0.91985 0.18714 -0.54257 0.06387 -0.27810 -0.05848 -0.38367 0.72229 0.59394 -0.49581 -1.90176 -1.25147 -0.44773 -0.22446 0.35347 -0.09630 -0.00251 0.00264 -0.04647 0.15880 -0.03515 -0.08235 -0.08439 -0.00289 0.02055 -0.13245 0.00155 0.00689 -0.00594 -0.00657 -0.00579 0.01444 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13248 0.85905 0.96486 0.91897 0.88652 1.32651 1.19102 0.09915 0.43990 0.33231 1.13249 0.85917 0.97800 0.83608 1.27307 1.08467 1.03593 0.39311 0.22586 0.34840 1.13249 0.85917 0.97806 0.83554 1.27823 1.07893 1.03653 0.39831 0.21972 0.34931 1.13252 0.85914 0.97975 0.84442 1.31330 1.00118 1.07135 0.42308 0.36244 0.21341 1.15922 0.83083 0.85373 0.60692 0.86757 1.05115 1.17101 0.10625 0.03445 0.36915 1.17416 0.81423 0.72757 0.62585 0.89383 0.88189 0.94773 0.14136 0.05844 0.25173 1.17416 0.81423 0.72761 0.62547 0.89599 0.87941 0.94807 0.14428 0.05530 0.25197 1.17444 0.81411 0.79897 0.17863 0.90524 0.86435 0.76450 0.12042 0.05697 0.14196 1.17444 0.81412 0.79893 0.17951 0.90300 0.86733 0.76383 0.12365 0.05667 0.14205 1.17462 0.81400 0.82106 0.18629 0.89058 0.72350 0.84476 0.03938 0.14444 0.06798 1.17412 0.81431 0.72852 0.71416 0.86003 0.95193 0.95764 0.13662 0.20881 0.21153 0.51008 0.21155 0.51086 0.21817 0.51086 0.21821 0.51013 0.21167 0.50560 0.23474 0.50561 0.23690 0.50560 0.23458 1.1289 0.0049 -0.3196 1.1732 -43.2076 -78.4450 -65.3448 -0.6524 4.7685 0.0208 19.1249 -16.1125 -3.0123 -0.6524 4.7685 0.0208 -11.6687 -0.3822 -4.4824 -8.4646 -0.0228 -6.8839 12.4651 0.1359 6.6147 -0.2695 -1143.5748 -682.2804 -198.0167 -0.4301 -8.2687 -2.3028 -1.1482 0.5534 0.5989 -302.0066 -250.8749 -121.2162 0.7146 2.3251 0.3901 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.898434 0.000000 2.898624 4.713320 0.000000 2.367823 3.641572 3.639986 0.000000 1.421329 2.372103 2.372065 2.681588 0.000000 3.721507 2.512733 3.692594 4.290283 2.350315 0.000000 3.721572 3.692696 2.512666 4.290148 2.350334 1.553463 0.000000 2.483537 1.245694 3.598114 3.321172 1.421713 1.532546 2.470718 0.000000 2.483674 3.598114 1.245710 3.320305 1.421692 2.470604 1.532485 2.417543 0.000000 1.468377 3.508892 3.508658 1.232802 2.401715 4.485482 4.485595 3.272219 3.272118 0.000000 2.393814 4.578171 4.576711 2.488122 3.687953 5.881902 5.881645 4.559560 4.558837 1.504146 0.000000 4.405898 2.837533 4.406092 4.433615 3.104818 1.102938 2.227648 2.153194 3.234800 4.885076 6.332786 0.000000 4.386283 2.854649 4.419764 5.280711 3.091194 1.103313 2.229128 2.157333 3.239391 5.336454 6.644258 1.776073 0.000000 4.385715 4.419146 2.854645 5.280229 3.090646 2.229076 1.103326 3.238881 2.157146 5.336103 6.643319 2.996549 2.414980 0.000000 4.406438 4.406945 2.837163 4.434093 3.105260 2.227841 1.102912 3.235534 2.153102 4.885833 6.332982 2.411646 2.996300 1.776100 0.000000 2.629758 4.372661 5.242700 3.185790 3.964894 6.064443 6.287726 4.612083 5.055938 2.148071 1.103297 6.546086 6.697893 7.010032 6.865848 0.000000 3.356738 5.285593 5.285590 2.673665 4.521248 6.595191 6.595374 5.317719 5.317747 2.138843 1.099043 6.907393 7.434590 7.434335 6.908284 1.802809 0.000000 2.631342 5.245462 4.370077 3.183810 3.965416 6.288206 6.063667 5.057431 4.610912 2.148000 1.103331 6.865449 7.011822 6.696659 6.544901 1.780387 1.802709 0.000000 1.7162251 0.9076538 0.6907047 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= 122 122 122 122 122 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 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= 3240 NPrTT= 16905 LenC2= 3075 LenP2D= 11029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -587.367057695222 -586.634404396212 0.732653299010 -587.293983028036 -0.659578631823 -587.728998525993 -0.435015497957 -587.730913949865 -0.001915423872 -587.744837281495 -0.013923331630 -587.745616945658 -0.000779664163 -587.745675106269 -0.000058160611 -587.745678654216 -0.000003547947 -587.745679296037 -0.000000641821 -587.745679965978 -0.000000669941 -587.745680088357 -0.000000122379 -587.745680093530 -0.000000005173 -587.745680163719 -0.000000070189 -587.745680173426 -0.000000009707 -587.745680173516 -0.000000000090 -587.745680173557 -0.000000000040 -587.745680173567 -0.000000000010 -587.745680174 18 5.862189668953e+02 -2.648330855881e+03 8.387989167272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082462. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.44127288e-01 1.91726249e-03 -1.25721117e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.001822150 0.001482924 -0.039501900 -0.024625555 -0.037261233 -0.009997333 -0.023167394 0.038454952 -0.009213424 0.018063586 -0.001039670 0.025224259 -0.020783995 0.000394423 -0.008856343 0.012031573 0.005848524 0.002421080 0.011900929 -0.006345972 0.002183460 0.035180385 -0.019740825 0.015260199 0.035399753 0.018047297 0.015543693 -0.044687182 -0.000100787 0.016470309 -0.000310614 -0.000210488 -0.001519484 0.000626355 -0.006629096 0.002530260 0.002854466 -0.006676918 -0.000997898 0.003108139 0.006581014 -0.000869619 0.000860683 0.006573972 0.002691581 -0.002161087 -0.002605089 -0.007820066 -0.000364073 -0.000121115 0.003981965 -0.002103818 0.003348088 -0.007530735 0.044687182 0.016060359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -587.764690212424 -587.764724474235 -0.000034261811 -587.764721319693 0.000003154541 -587.764725020138 -0.000003700445 -587.764725063730 -0.000000043592 -587.764725078864 -0.000000015134 -587.764725078995 -0.000000000131 -587.764725079037 -0.000000000042 -587.764725079039 -0.000000000002 -587.764725079 9 5.852621567283e+02 -2.619835361724e+03 8.254214761822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080349. IVT= 66450 IEndB= 66450 NGot= 4160749568 MDV= 4130647994 LenX= 4130647994 LenY= 4130632177 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.862493 -18.798365 -18.776383 -18.776371 -14.113875 -10.059691 -10.039577 -10.039557 -9.942898 -9.942827 -9.929750 -1.067174 -1.001050 -0.981650 -0.972539 -0.865145 -0.746948 -0.704304 -0.659455 -0.597830 -0.591285 -0.486482 -0.477358 -0.456186 -0.440351 -0.439673 -0.417645 -0.416481 -0.392578 -0.391107 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2.667256 2.812115 2.166775 1.619043 1.599657 1.846272 1.834525 1.599352 1.751075 1.397461 1.552376 1.863803 1.405664 1.886737 1.615667 1.780459 1.297065 1.438524 2.210254 1.755076 1.576662 2.028398 1.635694 2.491952 2.365785 2.354087 2.389360 2.417728 2.202716 2.270709 2.250984 3.198742 1.430923 1.750863 1.331415 1.661815 2.060273 1.364254 1.391353 1.823687 1.712471 1.793317 1.121289 1.140000 1.337328 1.515617 1.711590 1.187654 1.431250 1.974589 1.287300 1.344678 1.814606 1.594371 1.568100 2.466880 2.297272 2.237431 1.643569 2.176313 1.623558 2.118001 3.155540 2.897036 1.617852 3.054363 2.465697 2.522389 2.271636 2.438151 2.559573 2.347427 2.524919 2.182097 2.595273 2.769461 2.586951 2.642092 2.549990 2.955458 2.787137 3.147068 2.921009 2.830440 2.703744 2.914825 2.926850 2.866029 2.575555 2.553191 2.659838 2.610342 2.713206 2.937469 3.806563 2.769580 5.133928 5.261192 5.120931 5.213772 57.410642 57.404396 57.407226 57.401183 57.387850 57.376071 80.074772 105.843510 105.847055 105.844054 105.844875 5.852621567283D+02 PT577.900S 2017-06-14T18:21:54.000+02:00 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 N C C C C C C H H H H H H H -0.150766 -0.166776 -0.166292 -0.200591 -0.050279 -0.516808 -0.516507 0.180415 0.176471 0.293372 -0.757670 0.278365 0.270973 0.270928 0.278199 0.259661 0.257486 0.259818 0.00000 -10.05969 -10.03958 -10.03956 -9.94290 -9.94283 -9.92975 -1.06717 -1.00105 -0.98165 -0.97254 -0.86515 -0.74695 -0.70430 -0.65945 -0.59783 -0.59128 -0.48648 -0.47736 -0.45619 -0.44035 -0.43967 -0.41765 -0.41648 -0.39258 -0.39111 -0.38537 -0.37598 -0.37448 -0.35784 -0.35732 -0.32130 -0.30159 -0.27288 -0.25493 -0.25133 -0.22833 -0.08229 -0.07495 -0.03540 -0.01919 0.06858 0.07661 0.08102 0.09990 0.11158 0.12156 0.12529 0.13608 0.13910 0.15427 0.15894 0.19261 0.20519 0.21016 0.22915 0.23101 0.24108 0.24365 0.24887 0.25718 0.29727 0.30517 0.32083 0.32672 0.33415 0.34380 0.36254 0.37734 0.37769 0.43903 0.46515 0.47290 0.47359 0.50290 0.50474 0.56252 0.56713 0.60410 0.61902 0.65415 0.65605 0.67745 0.72276 0.74504 0.78454 0.78836 0.79313 0.84569 0.85749 0.87308 0.90648 0.91139 0.91714 0.94235 0.97945 0.98268 1.03786 1.04869 1.07213 1.09864 1.15320 1.23850 1.34370 1.37901 1.58639 1.64999 1.65869 1.67747 22.31427 22.33746 22.42263 22.54469 22.58945 22.62419 31.40228 41.46412 41.48376 41.51992 41.52137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86249 -18.79836 -18.77638 -18.77637 -14.11388 -10.05969 -10.03958 -10.03956 -9.94290 -9.94283 -9.92975 -1.06717 -1.00105 -0.98165 -0.97254 -0.86515 -0.74695 -0.70430 -0.65945 -0.59783 -0.59128 -0.48648 -0.47736 -0.45619 -0.44035 -0.43967 -0.41765 -0.41648 -0.39258 -0.39111 -0.38537 -0.37598 -0.37448 -0.35784 -0.35732 -0.32130 -0.30159 -0.27288 -0.25493 -0.25133 -0.22833 -0.08229 -0.07495 -0.03540 -0.01919 0.06858 0.07661 0.08102 0.09990 0.11158 0.12156 0.12529 0.13608 0.13910 0.15427 0.15894 0.19261 0.20519 0.21016 0.22915 0.23101 0.24108 0.24365 0.24887 0.25718 0.29727 0.30517 0.32083 0.32672 0.33415 0.34380 0.36254 0.37734 0.37769 0.43903 0.46515 0.47290 0.47359 0.50290 0.50474 0.56252 0.56713 0.60410 0.61902 0.65415 0.65605 0.67745 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13265 0.85893 0.97354 0.94047 0.85963 1.32396 1.15339 0.13363 0.46236 0.35446 1.13255 0.85912 0.98135 0.84723 1.25259 1.08501 1.03295 0.38905 0.24472 0.35831 1.13255 0.85912 0.98135 0.84723 1.25658 1.07921 1.03476 0.39274 0.23968 0.35970 1.13256 0.85910 0.98340 0.84988 1.28963 1.00330 1.07759 0.40841 0.36239 0.22263 1.15941 0.83078 0.85077 0.67912 0.84565 1.01481 1.14559 0.13047 0.07603 0.38548 1.17422 0.81426 0.72617 0.65104 0.87948 0.86956 0.94442 0.13530 0.06494 0.24013 1.17422 0.81426 0.72617 0.65102 0.88099 0.86733 0.94517 0.13703 0.06230 0.24104 1.17459 0.81413 0.80036 0.22285 0.88668 0.84074 0.74036 0.10669 0.04645 0.15287 1.17459 0.81413 0.80037 0.22278 0.88494 0.84321 0.73964 0.10749 0.04554 0.15295 1.17478 0.81395 0.82397 0.22682 0.87031 0.70008 0.82746 0.04178 0.15008 0.05546 1.17414 0.81434 0.72731 0.72323 0.85830 0.94961 0.94743 0.13480 0.21142 0.20575 0.50600 0.22292 0.50638 0.22454 0.50637 0.22453 0.50601 0.22290 0.50011 0.23330 0.50323 0.24312 0.50007 0.23324 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 N C C C C C C H H H H H H H -0.193013 -0.182880 -0.182916 -0.188894 -0.118108 -0.499523 -0.499531 0.214278 0.214335 0.315298 -0.746334 0.271084 0.269087 0.269099 0.271089 0.266590 0.253649 0.266688 0.00000 4.60952426e-01 -2.88061016e-03 -1.30199905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1716 -0.0073 -0.3309 1.2175 -40.3806 -78.4508 -65.4426 -0.5071 4.7488 -0.2570 21.0440 -17.0261 -4.0179 -0.5071 4.7488 -0.2570 -14.5349 0.2929 -8.8325 -4.6825 0.2441 -8.5131 11.9875 0.1460 2.8079 -0.1233 -1163.2062 -716.0999 -201.3872 2.8470 -7.5294 2.5299 -5.2730 -2.6513 -2.5886 -309.5215 -256.2545 -124.1682 -0.7531 -0.3263 1.5750 0 -587.7647251 8.044E-9 1.249E-4 15.645735,-12.6585164,-2.9872186,-0.3770109,3.5306046,-0.1910763 C01 [X(C6H7N1O4)] 0.4609524 -0.0028806 -0.1301999 @ -0.000248392 -0.000030545 0.000034127 -0.000190632 -0.000322009 -0.000085177 -0.000178154 0.000323364 -0.000072623 0.000104038 -0.000078261 0.000298903 0.000023107 -0.000026184 -0.000046702 0.000106778 0.000027869 -0.000080095 0.000108082 -0.000028899 -0.000092281 0.000169543 0.000089969 0.000179083 0.000166642 -0.000079702 0.000174464 0.000004193 0.000199469 -0.000378104 -0.000020354 -0.000069507 0.000081627 -0.000030408 -0.000020665 0.000021365 -0.000011805 -0.000016381 0.000010603 -0.000010798 0.000015080 0.000018212 -0.000032231 0.000017406 0.000027494 -0.000013366 -0.000002230 -0.000056475 0.000038224 -0.000003987 0.000010669 0.000015533 0.000005213 -0.000045088 150.06849999999997 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000084460 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.06849999999997 0 1 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31969.inp" -scrdir="/scratch/" chk=000084460-Freq.chk nprocshared=8 mem=31GB #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 000084460 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 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| 0.000366 0.000125 0.001432 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.669836e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.3869780899 124 292 124 41 41 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 0 150.06849999999997 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.898434 0.000000 2.898624 4.713320 0.000000 2.367823 3.641572 3.639986 0.000000 1.421330 2.372102 2.372066 2.681589 0.000000 3.721508 2.512733 3.692595 4.290284 2.350315 0.000000 3.721573 3.692695 2.512667 4.290148 2.350334 1.553462 0.000000 2.483537 1.245693 3.598115 3.321171 1.421713 1.532547 2.470719 0.000000 2.483675 3.598114 1.245710 3.320304 1.421692 2.470604 1.532486 2.417543 0.000000 1.468377 3.508892 3.508658 1.232803 2.401716 4.485482 4.485595 3.272218 3.272118 0.000000 2.393813 4.578171 4.576710 2.488123 3.687953 5.881902 5.881645 4.559559 4.558836 1.504146 0.000000 4.405898 2.837533 4.406092 4.433615 3.104818 1.102938 2.227648 2.153194 3.234800 4.885076 6.332785 0.000000 4.386283 2.854649 4.419765 5.280711 3.091194 1.103313 2.229128 2.157334 3.239391 5.336454 6.644257 1.776074 0.000000 4.385716 4.419145 2.854646 5.280229 3.090646 2.229075 1.103326 3.238881 2.157147 5.336103 6.643318 2.996549 2.414980 0.000000 4.406438 4.406945 2.837164 4.434094 3.105260 2.227842 1.102912 3.235534 2.153102 4.885833 6.332981 2.411647 2.996300 1.776100 0.000000 2.629758 4.372662 5.242700 3.185791 3.964894 6.064443 6.287726 4.612082 5.055938 2.148071 1.103297 6.546085 6.697893 7.010032 6.865849 0.000000 3.356738 5.285594 5.285590 2.673666 4.521249 6.595192 6.595375 5.317718 5.317747 2.138843 1.099044 6.907393 7.434590 7.434336 6.908285 1.802809 0.000000 2.631341 5.245462 4.370076 3.183810 3.965416 6.288206 6.063667 5.057431 4.610911 2.148000 1.103330 6.865449 7.011821 6.696659 6.544901 1.780387 1.802709 0.000000 C6H7NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.06849999999997 AuxInfo=1/0/N:11,6,7,10,8,9,5,4,2,3,1/E:(2,3)(5,6)(9,10)/CRV:4.3,5.3,6.3,8.1,9.1,10.1/rA:18OO1O1O1NCCC3C3C3CHHHHHHH/rB:;;;s1;;s6;s2s5s6;s3s5s7;s1s4;s10;s6;s6;s7;s7;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;; 1.7162249 0.9076538 0.6907047 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= 3240 NPrTT= 16905 LenC2= 3075 LenP2D= 11029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 4.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -587.398914869046 -586.629121209040 0.769793660006 -587.281526594036 -0.652405384996 -587.749827758568 -0.468301164532 -587.748675867405 0.001151891163 -587.753725623731 -0.005049756326 -587.764691485853 -0.010965862122 -587.764740023849 -0.000048537996 -587.764747737893 -0.000007714044 -587.764748834740 -0.000001096847 -587.764730351330 0.000018483410 -587.764730559343 -0.000000208014 -587.764730465033 0.000000094311 -587.764730580918 -0.000000115885 -587.764730582200 -0.000000001282 -587.764730582368 -0.000000000168 -587.764730582430 -0.000000000062 -587.764730582435 -0.000000000005 -587.764730582 18 5.852621245936e+02 -2.619835233500e+03 8.254214002345e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080553. IVT= 66654 IEndB= 66654 NGot= 4160749568 MDV= 4130647790 LenX= 4130647790 LenY= 4130631973 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= 7750 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= 4160749260 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31071793. 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= 7750 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= 5.97D-15 1.75D-09 XBig12= 1.71D+02 6.51D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.97D-15 1.75D-09 XBig12= 9.40D+01 2.74D+00. 54 vectors produced by pass 2 Test12= 5.97D-15 1.75D-09 XBig12= 5.36D-01 1.27D-01. 54 vectors produced by pass 3 Test12= 5.97D-15 1.75D-09 XBig12= 3.75D-04 2.97D-03. 42 vectors produced by pass 4 Test12= 5.97D-15 1.75D-09 XBig12= 7.99D-08 4.31D-05. 8 vectors produced by pass 5 Test12= 5.97D-15 1.75D-09 XBig12= 4.14D-12 2.35D-07. 3 vectors produced by pass 6 Test12= 5.97D-15 1.75D-09 XBig12= 1.16D-15 5.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 269 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.933 -0.004 87.657 4.344 0.002 61.053 141.641 -0.021 186.771 10.693 0.025 122.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT344S 2017-06-14T18:22:48.000+02:00 -18.86249 -18.79835 -18.77639 -18.77637 -14.11389 -10.05968 -10.03958 -10.03956 -9.94290 -9.94283 -9.92975 -1.06717 -1.00105 -0.98165 -0.97254 -0.86515 -0.74695 -0.70430 -0.65946 -0.59783 -0.59129 -0.48648 -0.47736 -0.45618 -0.44035 -0.43967 -0.41765 -0.41648 -0.39258 -0.39111 -0.38537 -0.37598 -0.37449 -0.35784 -0.35732 -0.32131 -0.30159 -0.27288 -0.25493 -0.25133 -0.22834 -0.08229 -0.07495 -0.03540 -0.01919 0.06858 0.07662 0.08101 0.09990 0.11158 0.12156 0.12528 0.13608 0.13909 0.15428 0.15895 0.19260 0.20516 0.21016 0.22915 0.23101 0.24108 0.24363 0.24887 0.25719 0.29727 0.30517 0.32083 0.32671 0.33413 0.34378 0.36254 0.37731 0.37769 0.43902 0.46514 0.47290 0.47356 0.50290 0.50474 0.56253 0.56713 0.60409 0.61902 0.65415 0.65606 0.67744 0.72277 0.74505 0.78453 0.78835 0.79312 0.84568 0.85748 0.87308 0.90648 0.91137 0.91712 0.94234 0.97945 0.98267 1.03787 1.04869 1.07213 1.09864 1.15321 1.23850 1.34370 1.37901 1.58640 1.64998 1.65869 1.67747 22.31427 22.33747 22.42263 22.54469 22.58945 22.62419 31.40227 41.46413 41.48377 41.51992 41.52136 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 N C C C C C C H H H H H H H -0.193023 -0.182856 -0.182887 -0.188906 -0.118075 -0.499507 -0.499518 0.214225 0.214244 0.315357 -0.746333 0.271077 0.269088 0.269105 0.271088 0.266588 0.253647 0.266687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O N C C C C C C -0.193023 -0.182856 -0.182887 -0.188906 -0.118075 0.040658 0.040675 0.214225 0.214244 0.315357 0.040589 0.00000 4.56923619e-01 4.52164270e-04 -1.43927562e-01 9.99329203e+01 -4.39850758e-03 8.76566341e+01 4.34429625e+00 2.07644719e-03 6.10533136e+01 -17.5092 -8.8305 -4.1666 -3.4357 -0.0013 -0.0008 -0.0008 43.3696 79.7911 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 -13.7009 43.3335 79.7581 81.1592 88.6265 108.3545 275.7798 295.3075 316.5212 394.6097 529.8017 536.2869 540.3099 551.2957 555.8470 619.6663 635.0226 724.7961 749.7083 818.8009 973.8513 993.3968 1006.7147 1016.9545 1035.2844 1042.9318 1146.6154 1147.1825 1170.1745 1210.1066 1232.9410 1294.8131 1295.0488 1385.4790 1438.1804 1449.5471 1452.2814 1453.4561 1664.7616 1709.1547 1742.7244 3013.4768 3030.2302 3039.2446 3084.8674 3102.0534 3103.5762 3148.2791 1.6707 2.9970 1.9186 4.9132 2.4660 9.7294 4.9524 10.5256 6.8985 5.5363 3.5369 4.9328 3.5173 3.1896 4.1012 7.4109 6.2272 7.1331 7.0814 1.4824 2.5774 3.2768 2.1590 5.5989 4.7066 1.6334 1.5901 1.7109 11.7104 1.1093 2.8610 2.4743 1.4817 1.2296 1.0734 1.0449 1.0515 1.0894 12.6390 12.2715 11.3190 1.0364 1.0594 1.0630 1.1037 1.1019 1.0975 1.1014 0.0002 0.0033 0.0072 0.0191 0.0114 0.0673 0.2219 0.5408 0.4072 0.5079 0.5849 0.8359 0.6050 0.5712 0.7466 1.6766 1.4795 2.2078 2.3450 0.5856 1.4402 1.9052 1.2892 3.4116 2.9722 1.0468 1.2317 1.3266 9.4476 0.9571 2.5624 2.4441 1.4641 1.3906 1.3081 1.2936 1.3066 1.3559 20.6379 21.1207 20.2543 5.5452 5.7317 5.7853 6.1884 6.2474 6.2284 6.4319 3.6485 0.2918 1.1971 8.4215 3.4656 8.3036 9.1242 0.2854 0.5411 13.3861 0.1100 14.2578 0.0449 9.2221 1.9646 4.0559 57.8195 12.3825 102.1351 18.6510 43.3459 92.6605 0.2241 5.3763 47.7010 5.3443 64.2037 93.6320 235.6867 0.0108 66.1900 41.8758 1.8004 59.1246 0.4968 22.0237 28.0628 24.3960 599.1015 63.7665 104.3060 0.0030 11.5972 1.5502 0.0019 5.7163 1.7585 5.2325 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.08 0.00 -0.08 0.04 0.01 0.08 0.04 -0.01 0.00 -0.05 0.00 0.00 0.05 0.00 -0.03 -0.02 0.01 0.03 -0.02 -0.01 -0.04 0.03 0.01 0.04 0.03 -0.01 0.00 -0.02 0.00 0.00 -0.13 0.00 -0.05 -0.02 0.01 -0.04 -0.05 0.02 0.04 -0.05 -0.02 0.05 -0.02 -0.01 -0.09 -0.45 0.45 0.00 0.33 0.00 0.09 -0.44 -0.45 0.00 -0.09 0.00 0.09 -0.05 -0.08 -0.09 -0.05 0.08 0.00 0.25 0.00 0.00 -0.06 0.00 0.04 0.00 -0.07 -0.04 0.00 0.07 0.04 -0.04 -0.05 -0.04 -0.04 0.05 0.00 0.09 0.00 0.00 -0.01 0.00 0.11 -0.09 -0.12 0.03 0.10 -0.15 -0.03 0.10 0.15 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