Gaussian 09 GINC-KIMIK2064 CBGUSER 000193537 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.03256099999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28281.inp" -scrdir="/scratch/" chk=000193537.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000193537 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 15 15 16 16 3 8 9 10 11 14 11 12 24 13 25 15 26 16 27 28 29 12 15 13 17 14 18 16 19 20 21 22 23 1.6397 1.6251 1.6474 1.4675 1.4283 1.464 1.4355 1.4215 0.9909 1.4159 0.9826 1.417 1.0062 1.4252 0.9927 1.0024 0.9922 1.5637 1.5457 1.557 1.1111 1.5471 1.1158 1.5355 1.1095 1.1074 1.1104 1.1085 1.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 8 8 9 11 1 12 13 15 16 1 1 2 2 2 3 3 12 4 4 4 11 11 13 5 5 5 12 12 14 2 2 2 13 13 16 6 6 6 11 11 20 7 7 7 14 14 22 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 14 11 24 25 26 27 28 29 3 12 15 12 15 15 11 13 17 13 17 17 12 14 18 14 18 18 13 16 19 16 19 19 11 20 21 20 21 21 14 22 23 22 23 23 98.1501 103.3586 116.2905 100.5947 119.0076 116.4474 110.3238 122.3479 110.5395 111.6845 109.9183 109.3068 116.9182 118.2334 106.789 107.2796 105.2858 103.6107 116.7496 116.4872 112.8608 104.6833 108.5902 104.6961 112.4716 113.3128 111.6902 112.0325 103.2734 104.3884 111.1805 114.5102 104.8757 109.0094 102.9084 112.0139 114.5539 112.6196 110.8658 111.6952 104.399 111.9854 109.3497 108.2128 110.2315 110.0028 103.6159 111.047 111.643 110.0609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 8 9 10 3 9 10 3 8 10 14 14 14 11 11 11 1 1 1 24 24 24 25 25 25 26 26 26 27 27 27 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 12 12 12 4 4 4 11 11 11 17 17 17 5 5 5 12 12 12 18 18 18 2 2 2 13 13 13 19 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 8 8 8 9 9 9 11 11 11 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 11 11 11 28 28 28 29 29 29 3 12 15 13 16 19 2 12 15 11 13 17 12 14 18 11 20 21 14 22 23 4 13 17 4 13 17 4 13 17 6 20 21 6 20 21 6 20 21 5 14 18 5 14 18 5 14 18 2 16 19 2 16 19 2 16 19 7 22 23 7 22 23 7 22 23 -175.123 81.8794 -47.0153 -59.9292 45.3925 173.8407 -129.3645 129.5278 -0.5663 -91.0866 19.4785 144.1749 -29.6308 90.4825 -149.7621 -76.0814 170.8225 41.3345 -38.9618 -152.2333 86.4501 -64.8958 51.8134 175.5439 -92.4365 33.2142 149.9212 -64.9571 57.8275 175.4581 -114.6171 -1.3533 122.0987 -1.8765 111.3873 -125.1607 127.7707 -118.9656 4.4864 169.2639 43.7757 -76.1591 51.0293 -74.4588 165.6064 -72.0357 162.4761 42.5413 -135.4809 103.2654 -20.7022 105.5775 -15.6762 -139.6437 -17.3313 -138.585 97.4475 -93.9511 147.9552 18.1025 27.0754 -91.0184 139.1289 148.8727 30.7789 -99.0738 60.8635 -61.307 175.4559 176.469 54.2985 -68.9386 -52.6842 -174.8547 61.9082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7408 LenP2D= 24311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.47D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00224 0.00351 0.00485 0.00589 0.00636 0.01028 0.01251 0.01610 0.01616 0.02501 0.03286 0.03600 0.04060 0.04662 0.04947 0.05183 0.05483 0.05657 0.05949 0.06037 0.06131 0.06267 0.06401 0.07233 0.07956 0.08779 0.10653 0.11681 0.11951 0.12431 0.12950 0.13432 0.13645 0.13894 0.14341 0.15028 0.15638 0.16029 0.16161 0.16402 0.16784 0.17255 0.18156 0.18958 0.19685 0.21172 0.21596 0.22156 0.24073 0.25300 0.26313 0.26995 0.28735 0.29956 0.30935 0.32161 0.32300 0.32594 0.32672 0.32725 0.32916 0.32968 0.33398 0.36682 0.37650 0.41481 0.42499 0.42648 0.43151 0.43991 0.45467 0.46978 0.47244 0.47686 0.49115 0.49271 0.49696 0.50950 0.54142 0.68085 RFO step: Lambda=-1.19206218D-07. 1 2 3 0.00074084 0.00000110 0.00000000 0.00000106 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.22616 3.21326 3.26880 2.99494 2.71722 2.86357 2.87593 2.75028 1.87540 2.76923 1.87525 2.73846 1.88432 2.75540 1.88548 1.87511 1.87280 2.97653 2.92791 2.94828 2.08954 2.91535 2.07775 2.91086 2.08269 2.09457 2.08784 2.09369 2.08653 1.75784 1.74623 2.07653 1.83311 1.97173 2.03906 1.89416 2.13846 1.88568 1.90492 1.89067 1.90153 2.02853 2.02169 1.92569 1.87075 1.86202 1.81513 1.94678 2.04176 1.99597 1.88286 1.92741 1.80637 1.91406 1.93355 1.95802 1.95220 1.83865 1.81179 1.91534 1.99102 1.77425 1.92675 1.82220 2.02096 1.97065 1.93176 1.98192 1.96278 1.86059 1.88968 1.87326 1.89154 1.94665 1.95932 1.84555 1.91911 1.89694 1.89322 -3.05970 1.34634 -0.89591 -0.95180 0.85595 3.09726 -2.76902 1.69777 -0.50241 -1.60963 0.35601 2.55605 -0.64352 1.51046 -2.69611 -1.22531 3.05677 0.84101 -0.55208 -2.55114 1.61665 -1.26347 0.76433 2.93661 -1.58011 0.57341 2.64402 -1.12725 1.03554 3.09688 -1.96955 0.07394 2.13781 0.07023 2.11372 -2.10561 2.22531 -2.01439 0.04947 2.86486 0.67188 -1.36661 0.76081 -1.43217 2.81253 -1.32535 2.76485 0.72637 -2.51038 1.66197 -0.47279 1.65146 -0.45938 -2.59414 -0.39882 -2.50966 1.63877 -1.45204 2.74264 0.49019 0.66272 -1.42579 2.60494 2.74650 0.65800 -1.59445 0.93459 -1.25073 2.96251 2.93783 0.75251 -1.31744 -1.07410 3.02376 0.95381 0.00003 0.00004 0.00001 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00006 0.00001 -0.00003 -0.00001 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0.00213 0.00227 -0.00061 -0.00066 -0.00061 -0.00057 -0.00053 -0.00049 0.00025 0.00031 0.00034 -0.00052 -0.00021 -0.00044 -0.00077 -0.00046 -0.00069 -0.00072 -0.00040 -0.00064 0.00019 0.00017 0.00016 0.00031 0.00029 0.00028 0.00031 0.00029 0.00028 0.00035 0.00035 0.00040 0.00021 0.00021 0.00026 0.00028 0.00028 0.00033 -0.00001 -0.00014 0.00007 -0.00009 -0.00022 -0.00001 -0.00013 -0.00026 -0.00005 -0.00011 -0.00015 -0.00008 -0.00009 -0.00013 -0.00006 -0.00026 -0.00030 -0.00024 0.00009 0.00009 0.00000 -0.00004 -0.00005 0.00000 0.00007 0.00006 0.00005 0.00012 0.00001 -0.00006 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00003 0.00000 -0.00006 -0.00024 0.00032 0.00031 0.00002 -0.00032 -0.00006 -0.00022 0.00020 -0.00017 -0.00012 0.00029 0.00001 -0.00015 -0.00013 0.00009 0.00002 -0.00010 -0.00004 0.00014 -0.00007 0.00024 0.00004 -0.00004 -0.00009 -0.00008 0.00014 -0.00002 -0.00009 -0.00001 -0.00006 0.00005 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0.00003 -0.00001 -0.00002 0.00000 0.00004 0.00001 0.00003 -0.00025 0.00041 0.00025 0.00000 -0.00040 0.00001 -0.00014 0.00011 -0.00002 -0.00015 0.00030 0.00008 -0.00004 -0.00032 0.00008 0.00015 -0.00016 0.00001 0.00021 -0.00004 0.00051 -0.00005 -0.00007 -0.00007 -0.00028 0.00006 0.00003 -0.00001 -0.00004 -0.00007 0.00002 0.00006 0.00024 0.00001 -0.00016 -0.00012 0.00001 -0.00020 -0.00001 0.00019 0.00002 -0.00002 0.00003 0.00032 -0.00002 0.00006 0.00000 -0.00023 -0.00016 0.00096 0.00076 0.00123 0.00310 0.00291 0.00258 0.00061 0.00060 0.00068 0.00045 0.00015 0.00053 -0.00004 -0.00007 0.00006 -0.00078 -0.00064 -0.00079 0.00394 0.00372 0.00378 0.00017 0.00019 0.00022 -0.00100 -0.00114 -0.00099 0.00006 0.00030 0.00013 -0.00073 -0.00018 -0.00057 -0.00113 -0.00059 -0.00098 -0.00111 -0.00056 -0.00096 -0.00018 -0.00005 -0.00007 0.00011 0.00025 0.00022 0.00016 0.00030 0.00027 0.00041 0.00037 0.00040 0.00025 0.00020 0.00023 0.00050 0.00045 0.00048 -0.00016 -0.00041 -0.00017 -0.00009 -0.00034 -0.00010 -0.00019 -0.00044 -0.00019 -0.00035 -0.00056 -0.00023 -0.00020 -0.00041 -0.00009 -0.00050 -0.00072 -0.00039 3.22605 3.21325 3.26868 2.99510 2.71709 2.86331 2.87636 2.75015 1.87544 2.76922 1.87523 2.73843 1.88431 2.75528 1.88546 1.87510 1.87279 2.97653 2.92781 2.94841 2.08954 2.91545 2.07773 2.91089 2.08268 2.09454 2.08784 2.09373 2.08654 1.75788 1.74598 2.07694 1.83336 1.97172 2.03866 1.89417 2.13832 1.88579 1.90490 1.89052 1.90183 2.02861 2.02165 1.92537 1.87083 1.86217 1.81497 1.94679 2.04197 1.99593 1.88337 1.92735 1.80630 1.91399 1.93327 1.95809 1.95222 1.83864 1.81175 1.91527 1.99104 1.77431 1.92699 1.82221 2.02080 1.97053 1.93177 1.98173 1.96278 1.86079 1.88970 1.87323 1.89157 1.94698 1.95930 1.84561 1.91912 1.89670 1.89306 -3.05873 1.34710 -0.89468 -0.94870 0.85886 3.09984 -2.76840 1.69837 -0.50173 -1.60918 0.35616 2.55658 -0.64356 1.51039 -2.69605 -1.22609 3.05613 0.84022 -0.54814 -2.54742 1.62043 -1.26329 0.76451 2.93684 -1.58111 0.57228 2.64303 -1.12719 1.03583 3.09701 -1.97027 0.07377 2.13723 0.06909 2.11313 -2.10659 2.22419 -2.01495 0.04851 2.86468 0.67183 -1.36668 0.76093 -1.43192 2.81275 -1.32518 2.76515 0.72664 -2.50997 1.66233 -0.47239 1.65171 -0.45918 -2.59390 -0.39832 -2.50920 1.63926 -1.45220 2.74223 0.49002 0.66262 -1.42614 2.60485 2.74632 0.65756 -1.59464 0.93425 -1.25128 2.96228 2.93763 0.75210 -1.31752 -1.07461 3.02305 0.95343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000017 0.004927 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.251546e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 14 14 15 15 16 16 3 8 9 10 11 14 11 12 24 13 25 15 26 16 27 28 29 12 15 13 17 14 18 16 19 20 21 22 23 1.7072 1.7004 1.7298 1.5849 1.4379 1.5153 1.5219 1.4554 0.9924 1.4654 0.9923 1.4491 0.9971 1.4581 0.9978 0.9923 0.991 1.5751 1.5494 1.5602 1.1057 1.5427 1.0995 1.5404 1.1021 1.1084 1.1048 1.1079 1.1041 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 8 8 9 11 1 12 13 15 16 1 1 2 2 2 3 3 12 4 4 4 11 11 13 5 5 5 12 12 14 2 2 2 13 13 16 6 6 6 11 11 20 7 7 7 14 14 22 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 14 11 24 25 26 27 28 29 3 12 15 12 15 15 11 13 17 13 17 17 12 14 18 14 18 18 13 16 19 16 19 19 11 20 21 20 21 21 14 22 23 22 23 23 100.7169 100.0516 118.9764 105.0294 112.9716 116.8297 108.5271 122.525 108.0416 109.144 108.3274 108.9497 116.2265 115.8345 110.3339 107.186 106.686 103.9993 111.5421 116.9841 114.3607 107.8799 110.4322 103.4973 109.6675 110.7844 112.1864 111.8526 105.3471 103.8079 109.7411 114.0772 101.6571 110.3945 104.4046 115.7924 112.9097 110.6818 113.5558 112.4591 106.6042 108.2709 107.3298 108.3774 111.535 112.2609 105.7422 109.9572 108.6864 108.4734 -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 = -0.0001|-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|-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 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 8 9 10 3 9 10 3 8 10 14 14 14 11 11 11 1 1 1 24 24 24 25 25 25 26 26 26 27 27 27 2 2 2 3 3 3 15 15 15 2 2 2 3 3 3 12 12 12 4 4 4 11 11 11 17 17 17 5 5 5 12 12 12 18 18 18 2 2 2 13 13 13 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 8 8 8 9 9 9 11 11 11 14 14 14 11 11 11 12 12 12 13 13 13 15 15 15 16 16 16 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 28 28 28 29 29 29 3 12 15 13 16 19 2 12 15 11 13 17 12 14 18 11 20 21 14 22 23 4 13 17 4 13 17 4 13 17 6 20 21 6 20 21 6 20 21 5 14 18 5 14 18 5 14 18 2 16 19 2 16 19 2 16 19 7 22 23 7 22 23 7 22 -175.3077 77.1398 -51.3317 -54.5342 49.0421 177.46 -158.653 97.2752 -28.7861 -92.2248 20.3978 146.4509 -36.8712 86.5432 -154.4759 -70.2054 175.14 48.1862 -31.6321 -146.1694 92.6274 -72.3912 43.7927 168.2555 -90.5335 32.8541 151.4912 -64.5867 59.3318 177.4381 -112.8466 4.2367 122.4873 4.0237 121.1071 -120.6424 127.5006 -115.416 2.8345 164.1445 38.4957 -78.3007 43.5914 -82.0574 161.1462 -75.9367 158.4145 41.618 -143.8341 95.2236 -27.0888 94.6216 -26.3207 -148.6331 -22.8505 -143.7928 93.8948 -83.1957 157.1417 28.0857 37.9708 -81.6919 149.2522 157.3631 37.7005 -91.3554 53.5483 -71.6613 169.7394 168.3252 43.1157 -75.4837 -61.5416 173.2488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.210088 0.000000 1.639655 2.298884 0.000000 4.040578 3.393554 2.455597 0.000000 5.953215 3.162815 4.491869 3.486910 0.000000 3.368885 3.623019 2.921075 3.886149 4.991896 0.000000 4.171102 2.859675 3.704082 4.656721 4.840786 6.165428 0.000000 1.625118 4.467761 2.466777 4.298262 6.902967 4.494643 4.743933 0.000000 1.647439 3.131991 2.578902 4.867948 6.178821 4.643667 3.131718 2.517847 0.000000 1.467492 3.866785 2.640739 4.904288 6.546347 2.829898 5.372053 2.665987 2.649730 0.000000 2.695865 1.428264 1.435456 2.488521 3.350126 2.440806 3.858971 3.860792 3.356411 3.221100 0.000000 3.946054 2.410770 2.358400 1.421475 2.461484 3.181114 4.412469 4.716029 4.655742 4.582433 1.563684 0.000000 4.842138 2.387420 3.319807 2.359446 1.415945 4.524944 3.804850 5.630761 5.071720 5.650152 2.470790 1.557037 0.000000 4.250526 1.464031 3.061702 3.221847 2.458020 4.752305 2.429470 5.180213 4.016122 5.158435 2.373996 2.452548 1.547078 0.000000 3.162860 2.365002 2.539118 3.703943 4.059028 1.417031 5.089640 4.563152 3.999271 2.941589 1.545719 2.643922 3.634941 3.594867 0.000000 4.147865 2.442450 3.148588 3.420424 3.736226 5.582528 1.425164 4.668567 3.650374 5.372434 3.160220 3.267301 2.555781 1.535488 4.591592 0.000000 4.650988 3.197316 3.171957 2.064472 2.561212 2.969225 5.471799 5.465829 5.535505 5.010702 2.237789 1.111067 2.242344 3.354133 2.703023 4.338523 0.000000 5.473225 3.344278 3.907495 2.383562 1.993811 5.384158 4.084280 5.993348 5.684207 6.429190 3.365001 2.219158 1.115759 2.251797 4.638262 2.694197 2.856242 0.000000 5.067262 2.024905 4.045924 4.271047 2.582878 5.445202 2.684036 6.113382 4.607776 5.862030 3.215817 3.366222 2.247480 1.109545 4.152066 2.213443 4.101131 2.911752 0.000000 3.066015 2.523966 2.964038 4.610163 4.769935 2.096322 5.053417 4.638621 3.627734 2.606084 2.212983 3.580168 4.355215 3.943514 1.107420 4.864274 3.770831 5.396637 4.334060 0.000000 4.251469 2.747744 3.448851 4.050660 3.576355 2.005884 5.605299 5.628016 4.968040 4.022933 2.181665 2.777265 3.554607 3.746334 1.110415 5.001504 2.513294 4.600605 4.117395 1.796685 0.000000 3.566949 2.724242 2.512638 2.766660 4.147217 5.216430 2.083420 3.806885 3.368536 4.898899 2.947363 3.006160 2.777269 2.192951 4.465033 1.108495 4.113269 2.809664 3.130659 4.840095 5.031914 0.000000 5.206607 3.416991 4.151019 3.925036 3.932415 6.547960 2.000064 5.570857 4.674122 6.463608 4.124473 3.917378 2.902586 2.199562 5.568089 1.107318 4.929785 2.660004 2.595280 5.899925 5.865265 1.815763 0.000000 3.485631 3.675520 2.088954 0.990894 4.340289 3.515843 4.953921 3.568898 4.559034 4.294798 2.550726 1.997708 3.207021 3.821500 3.611652 3.892244 2.521421 3.343540 4.905790 4.469985 4.164627 3.063243 4.531964 0.000000 5.844416 2.930752 4.530358 3.977791 0.982564 4.631822 4.996442 6.983031 6.053498 6.254956 3.211837 2.710983 1.999615 2.614928 3.588243 4.088653 2.686697 2.851644 2.551180 4.190877 2.946568 4.555037 4.455666 4.703408 0.000000 2.917568 4.008380 2.973095 4.401800 5.830910 1.006153 6.304892 3.996522 4.295467 2.060286 2.904295 3.882257 5.222355 5.248235 1.997941 5.890469 3.845709 6.056483 5.965808 2.242834 2.820900 5.443275 6.916769 3.855781 5.479721 0.000000 3.385179 2.530902 3.219245 4.680917 5.101508 5.592472 0.992713 4.116301 2.202291 4.512805 3.474618 4.355334 4.053173 2.651253 4.547599 1.987988 5.382970 4.523567 2.990022 4.367226 5.187918 2.339080 2.846505 4.813558 5.112852 5.617374 0.000000 2.262926 4.553274 2.705911 4.215609 6.852482 5.179523 4.284033 1.002414 2.657340 3.537539 4.118134 4.792648 5.498987 5.001668 5.089230 4.217922 5.664329 5.708443 5.943237 5.219522 6.098025 3.297499 5.000824 3.606821 7.045350 4.810513 3.806536 0.000000 2.290229 3.505760 3.362513 5.703910 6.657185 4.959372 3.592808 3.305855 0.992229 2.805112 3.896300 5.320190 5.682766 4.518871 4.247589 4.313267 6.129999 6.391730 4.924892 3.625129 5.169789 4.211000 5.327153 5.417611 6.404922 4.549654 2.604102 3.554238 0.000000 0.6678114 0.4229559 0.3309155 -18.79025 -18.77312 -18.77077 -18.76949 -18.75153 -10.04152 -9.97302 -9.97143 -9.96982 -9.96605 -9.94636 -6.54927 -4.76566 -4.76459 -4.76430 -1.08074 -1.03064 -0.99368 -0.98330 -0.97277 -0.96162 -0.95125 -0.94999 -0.93307 -0.73401 -0.71810 -0.65758 -0.64873 -0.60552 -0.58113 -0.57202 -0.56851 -0.51977 -0.50487 -0.50359 -0.46791 -0.46399 -0.44799 -0.43595 -0.42515 -0.41409 -0.41043 -0.39736 -0.39480 -0.38453 -0.37874 -0.36892 -0.36341 -0.34969 -0.33885 -0.33496 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1S|2S|29 H 1S|2S 0.74216 1.22746 0.95191 1.02942 1.03519 0.09456 1.83168 1.83113 1.83283 0.16544 0.16519 0.16448 0.57691 0.57802 0.59706 0.26182 0.23521 0.20820 1.13234 0.85933 0.94103 0.91058 1.04719 1.16919 1.22139 0.22113 0.36560 0.39299 1.13227 0.85942 0.92363 0.94909 1.10899 1.19884 1.16869 0.35291 0.45098 0.42749 1.13228 0.85950 0.94189 0.90732 1.08919 1.35753 1.01801 0.30821 0.52352 0.29906 1.13227 0.85950 0.94300 0.89639 1.19364 1.26685 1.00915 0.43043 0.47042 0.21122 1.13228 0.85957 0.93990 0.89875 1.00175 1.15930 1.30132 0.22333 0.40851 0.51176 1.13228 0.85954 0.94207 0.89280 1.11459 1.09739 1.25121 0.32236 0.37735 0.44914 1.13222 0.85961 0.92869 0.94431 1.19424 1.24944 1.04655 0.48485 0.50382 0.32331 1.13222 0.85963 0.92503 0.94107 1.25311 1.10749 1.13181 0.54864 0.40043 0.39742 1.13249 0.85918 0.95323 0.99488 1.13834 1.16180 1.11500 0.40610 0.44736 0.40657 1.17459 0.81377 0.77180 0.40002 0.81667 0.80260 0.83458 0.00030 -0.00726 0.09580 1.17441 0.81398 0.74562 0.57962 0.87770 0.95366 0.73686 0.07217 0.24305 0.01223 1.17442 0.81403 0.74938 0.53602 0.85107 0.83031 0.88147 0.12327 0.01352 0.15735 1.17447 0.81386 0.75344 0.55861 0.74256 0.91722 0.89033 0.07265 0.05132 0.17948 1.17436 0.81417 0.74265 0.63233 0.84611 0.87874 0.88560 0.15731 0.17961 0.12965 1.17437 0.81422 0.74608 0.60147 0.95509 0.76746 0.88407 0.24618 0.06954 0.10850 0.51064 0.21608 0.50699 0.21206 0.51055 0.21738 0.51044 0.25153 0.51148 0.25724 0.51317 0.26603 0.51323 0.25611 0.47703 0.15196 0.49218 0.17003 0.46416 0.14322 0.47875 0.14860 0.45341 0.11745 0.45746 0.12317 -1.2989 -2.0512 -1.3631 2.7843 -116.2654 -110.4440 -94.2782 7.6478 -2.5853 -1.0379 -9.2695 -3.4481 12.7176 7.6478 -2.5853 -1.0379 49.0176 22.7503 1.3061 -28.0861 -10.7208 -2.8883 10.1730 -5.8947 -9.5184 -17.5620 -2615.0886 -1542.5027 -591.0871 -229.7598 31.7574 19.7762 153.8140 -51.1419 53.4038 -661.7931 -475.0410 -293.0609 42.4826 -15.4458 -10.5432 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348984 0.000000 1.707208 2.429911 0.000000 4.220944 3.438103 2.549949 0.000000 6.040899 3.050757 4.594824 3.653740 0.000000 3.354667 3.693277 2.875113 4.040241 4.971008 0.000000 4.098554 2.889084 3.641830 4.489883 4.964897 6.112228 0.000000 1.700382 4.740375 2.624021 4.594441 7.197996 4.484857 4.801291 0.000000 1.729777 3.157681 2.633917 4.919592 6.141937 4.672935 2.939449 2.721923 0.000000 1.584852 4.098171 2.836870 5.256252 6.679062 2.909007 5.425377 2.739804 2.824629 0.000000 2.832765 1.437893 1.521877 2.547598 3.267741 2.509017 3.791187 4.097104 3.401280 3.491583 0.000000 4.092541 2.426297 2.440668 1.455385 2.511623 3.303403 4.331542 4.975935 4.690335 4.876815 1.575111 0.000000 5.025666 2.370859 3.481520 2.438550 1.465415 4.602134 3.873523 5.995513 5.122400 5.927308 2.462155 1.560162 0.000000 4.408631 1.515334 3.202166 3.190980 2.492080 4.865092 2.479442 5.487470 4.032557 5.430505 2.397597 2.441933 1.542735 0.000000 3.230331 2.397386 2.539352 3.765414 3.894686 1.449132 5.075423 4.679973 4.060355 3.126614 1.549381 2.663875 3.603808 3.662125 0.000000 4.287999 2.509139 3.247917 3.297618 3.854703 5.634469 1.458096 4.971684 3.672682 5.628546 3.162459 3.208676 2.611650 1.540361 4.629667 0.000000 4.748145 3.183496 3.192681 2.112912 2.569857 3.070788 5.397791 5.658162 5.547772 5.250436 2.208163 1.105739 2.209321 3.346389 2.672591 4.283152 0.000000 5.737085 3.352400 4.127858 2.468564 2.051636 5.462116 4.215043 6.475981 5.815426 6.774847 3.377832 2.191307 1.099500 2.230010 4.603482 2.794958 2.772290 0.000000 5.217013 2.083701 4.188252 4.244648 2.603954 5.616508 2.765011 6.398526 4.597698 6.131630 3.266682 3.385953 2.217756 1.102113 4.284323 2.187810 4.142340 2.818592 0.000000 3.121425 2.463846 2.954702 4.643478 4.492006 2.134420 4.997228 4.753110 3.671354 2.774373 2.169314 3.556087 4.248621 3.933763 1.108397 4.858694 3.711903 5.303365 4.378942 0.000000 4.317687 2.769574 3.447076 4.066440 3.341349 2.058077 5.630607 5.743917 5.023817 4.192522 2.154308 2.755659 3.465549 3.806552 1.104837 5.029739 2.438522 4.473909 4.272432 1.794820 0.000000 3.875049 2.856029 2.694201 2.532458 4.185039 5.286721 2.139516 4.278178 3.619696 5.311703 2.989061 2.875531 2.758446 2.182940 4.529622 1.107934 3.971497 2.818024 3.099368 4.915962 5.039740 0.000000 5.366591 3.449931 4.285730 3.853812 4.103544 6.622693 2.053963 5.926709 4.685283 6.730336 4.136801 3.890573 2.979306 2.163716 5.602697 1.104144 4.907265 2.804160 2.474454 5.871550 5.882686 1.794966 0.000000 3.560402 3.631093 2.031305 0.992417 4.442587 3.655978 4.620318 3.743622 4.499637 4.587338 2.542349 1.999422 3.232379 3.708033 3.639285 3.658652 2.582803 3.408715 4.802860 4.471694 4.164929 2.760788 4.366298 0.000000 5.794368 2.695209 4.533920 4.135418 0.992341 4.618675 4.965356 7.125016 5.850225 6.258688 3.074185 2.794788 2.021378 2.566091 3.406441 4.082700 2.817153 2.878105 2.519494 3.838368 2.768021 4.508911 4.490723 4.778893 0.000000 2.831928 4.013318 2.881296 4.549985 5.762663 0.997140 6.160009 3.917663 4.270554 2.058638 2.934540 3.975340 5.263432 5.296318 2.000753 5.887128 3.928230 6.125185 6.055266 2.257276 2.845703 5.508227 6.936237 3.996502 5.375450 0.000000 3.216891 2.552186 3.051594 4.456342 5.142052 5.462044 0.997752 4.057179 1.957073 4.490954 3.351660 4.216738 4.068120 2.700720 4.490196 2.016537 5.242961 4.595522 3.113512 4.299138 5.180237 2.408900 2.890850 4.408744 5.007363 5.394561 0.000000 2.316706 4.842540 2.811954 4.406313 7.182170 5.123161 4.406107 0.992264 2.885925 3.622142 4.314014 4.991050 5.868282 5.326529 5.174961 4.560143 5.789151 6.205823 6.251421 5.318603 6.186720 3.790513 5.409299 3.620078 7.218054 4.687500 3.810515 0.000000 2.338455 3.842437 3.530479 5.888270 6.885519 5.204786 3.573353 3.261436 0.991044 2.976810 4.193461 5.577193 5.968766 4.803368 4.612861 4.502899 6.383060 6.709976 5.224328 4.016735 5.568197 4.558232 5.472225 5.453262 6.495254 4.689471 2.608132 3.533775 0.000000 0.6611555 0.3971546 0.3164069 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7373 LenP2D= 24070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.95272086780 -1252.89686027542 0.055860592385 -1253.35527388827 -0.458413612851 -1253.43566751545 -0.080393627186 -1253.49860524414 -0.062937728683 -1253.50164364010 -0.003038395966 -1253.50202719484 -0.000383554740 -1253.50208189878 -0.000054703936 -1253.50208438327 -0.000002484492 -1253.50209352270 -0.000009139425 -1253.50209385224 -0.000000329542 -1253.50209376487 0.000000087363 -1253.50209396230 -0.000000197424 -1253.50209396980 -0.000000007503 -1253.50209397015 -0.000000000353 -1253.50209397016 -0.000000000005 -1253.50209397018 -0.000000000022 -1253.50209397 17 1.249886289049e+03 -6.020911842810e+03 1.985127151372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.11015963e-01 -8.06995406e-01 -5.36278344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049836043 -0.039744253 0.053727474 -0.002008316 -0.003049974 -0.022853688 0.003828489 0.018456491 0.019597731 -0.006698690 0.001276744 0.026830443 0.024601947 0.018098736 -0.015361116 -0.030409311 0.013466504 0.009155167 -0.009101126 -0.025007987 -0.011300262 -0.009989947 -0.012422097 0.044306717 0.013925705 -0.039331361 -0.022819915 -0.088083776 0.055828247 -0.080284855 0.020365925 0.008053185 -0.016090724 0.004592541 0.003207498 0.000351812 -0.001104990 -0.003804723 0.003223110 0.010752035 -0.002452093 0.014315256 0.006156597 0.001733691 -0.004202868 0.008545070 0.001015045 0.005254374 0.001990526 -0.004751298 -0.006991155 -0.010994147 -0.002445275 -0.005712089 0.003789424 -0.000011991 0.009429034 0.004227526 -0.004058246 0.001434684 0.003661789 -0.007321708 0.002392369 0.004573675 0.006479550 0.001468336 -0.000944206 0.007027487 0.000060414 0.001003483 -0.000207329 -0.000566531 -0.002639155 -0.000157496 -0.006106060 0.009580653 0.002955812 0.000157330 -0.000832430 0.000565461 0.001458324 -0.010167281 0.006122972 -0.005420849 0.001541947 0.000478409 0.004547538 0.088083776 0.020391086 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1253.54310433397 -1253.54311341062 -0.000009076653 -1253.54311107651 0.000002334109 -1253.54311381991 -0.000002743398 -1253.54311386759 -0.000000047681 -1253.54311387696 -0.000000009369 -1253.54311387736 -0.000000000407 -1253.54311387739 -0.000000000026 -1253.54311387739 0.000000000000 -1253.54311388 9 1.248589541527e+03 -5.952727290631e+03 1.951879866882e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.577081 -18.848887 -18.842925 -18.840972 -18.814415 -18.799927 -18.781605 -18.779100 -18.771499 -18.752028 -10.049209 -9.981736 -9.977673 -9.975395 -9.973903 -9.952008 -6.544907 -4.761378 -4.761161 -4.760862 -1.043343 -1.012185 -0.986228 -0.967730 -0.953273 -0.946260 -0.941415 -0.931663 -0.921175 -0.733920 -0.725617 -0.655499 -0.649285 -0.603829 -0.573926 -0.561169 -0.557553 -0.511912 -0.500746 -0.499266 -0.463328 -0.459550 -0.448108 -0.430331 -0.420382 -0.417182 -0.411905 -0.400438 -0.397504 -0.381076 -0.373336 -0.368196 -0.360959 -0.347366 -0.335594 -0.332609 -0.316203 -0.309968 -0.303219 -0.298826 -0.296848 -0.282679 -0.279861 -0.271321 -0.247190 -0.237509 -0.235340 -0.216173 -0.107389 -0.033400 -0.026250 -0.001936 0.008707 0.024372 0.031209 0.039648 0.048039 0.059249 0.079313 0.084298 0.092670 0.098475 0.108581 0.118763 0.132455 0.136647 0.139301 0.150134 0.156367 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O O O O O O O C C C C C C H H H H H H H H H H H H H 1.427031 -0.257923 -0.599919 -0.449481 -0.425934 -0.436727 -0.457642 -0.642042 -0.703453 -0.598859 0.321407 -0.183251 -0.131352 -0.154631 -0.444650 -0.364981 0.271506 0.282270 0.277868 0.241890 0.231739 0.227350 0.227847 0.377345 0.345339 0.387122 0.400923 0.411824 0.419385 0.00000 -2.99278368e-01 -1.07940864e+00 -1.66524560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7607 -2.7436 -0.4233 2.8784 -115.6427 -110.3575 -95.7831 9.3879 -3.7334 -1.5248 -8.3816 -3.0964 11.4780 9.3879 -3.7334 -1.5248 74.7524 9.3871 11.5344 -33.4761 -24.6698 10.7644 8.7561 -4.4739 -6.2483 -10.2054 -2792.8074 -1522.9714 -607.8113 -264.1375 30.7412 16.4765 165.3820 -84.1232 47.2129 -671.8745 -511.8037 -310.8374 56.5634 -5.9384 -22.4178 0 -1253.5431139 5.488E-9 3.03E-5 -6.2315193,-2.3020766,8.5335958,6.9796424,-2.7756896,-1.1336784 C01 [X(C6H13O9P1)] -0.2992784 -1.0794086 -0.1665246 @ -0.000084302 0.000088550 -0.000064349 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0.000003202 -0.000009740 0.000019674 -0.000011790 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000193537 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C6H13O9P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.03256099999993 0 1 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29375.inp" -scrdir="/scratch/" chk=000193537-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 000193537 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 31 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000331 0.000085 0.048608 0.015460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.375502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1498.7147706675 194 448 194 68 68 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.348983 0.000000 1.707208 2.429911 0.000000 4.220944 3.438104 2.549949 0.000000 6.040899 3.050758 4.594825 3.653740 0.000000 3.354667 3.693277 2.875112 4.040241 4.971008 0.000000 4.098553 2.889083 3.641829 4.489883 4.964897 6.112227 0.000000 1.700383 4.740375 2.624022 4.594442 7.197997 4.484857 4.801291 0.000000 1.729777 3.157681 2.633917 4.919593 6.141938 4.672935 2.939449 2.721923 0.000000 1.584852 4.098171 2.836870 5.256252 6.679062 2.909007 5.425376 2.739804 2.824629 0.000000 2.832764 1.437893 1.521876 2.547597 3.267741 2.509016 3.791186 4.097105 3.401280 3.491582 0.000000 4.092540 2.426297 2.440667 1.455384 2.511624 3.303403 4.331541 4.975935 4.690335 4.876815 1.575111 0.000000 5.025666 2.370860 3.481520 2.438550 1.465416 4.602134 3.873522 5.995513 5.122400 5.927307 2.462155 1.560163 0.000000 4.408631 1.515334 3.202166 3.190980 2.492081 4.865092 2.479442 5.487471 4.032558 5.430504 2.397597 2.441933 1.542735 0.000000 3.230330 2.397387 2.539352 3.765414 3.894687 1.449131 5.075423 4.679973 4.060355 3.126613 1.549382 2.663875 3.603809 3.662126 0.000000 4.287998 2.509139 3.247917 3.297618 3.854704 5.634468 1.458096 4.971684 3.672682 5.628546 3.162459 3.208675 2.611650 1.540362 4.629668 0.000000 4.748145 3.183497 3.192681 2.112912 2.569857 3.070788 5.397791 5.658163 5.547773 5.250436 2.208164 1.105740 2.209322 3.346389 2.672592 4.283152 0.000000 5.737085 3.352401 4.127858 2.468565 2.051636 5.462116 4.215043 6.475982 5.815427 6.774847 3.377832 2.191307 1.099500 2.230011 4.603483 2.794958 2.772291 0.000000 5.217012 2.083701 4.188252 4.244648 2.603955 5.616507 2.765011 6.398526 4.597698 6.131629 3.266682 3.385953 2.217756 1.102113 4.284323 2.187810 4.142340 2.818592 0.000000 3.121424 2.463845 2.954701 4.643478 4.492006 2.134420 4.997227 4.753110 3.671353 2.774372 2.169314 3.556087 4.248621 3.933762 1.108396 4.858693 3.711902 5.303365 4.378941 0.000000 4.317687 2.769574 3.447077 4.066440 3.341350 2.058076 5.630607 5.743918 5.023818 4.192521 2.154309 2.755660 3.465550 3.806552 1.104838 5.029740 2.438523 4.473909 4.272432 1.794820 0.000000 3.875049 2.856029 2.694201 2.532458 4.185039 5.286721 2.139516 4.278179 3.619696 5.311703 2.989061 2.875530 2.758446 2.182941 4.529623 1.107934 3.971497 2.818024 3.099368 4.915961 5.039741 0.000000 5.366591 3.449931 4.285730 3.853812 4.103543 6.622692 2.053964 5.926709 4.685283 6.730336 4.136801 3.890573 2.979305 2.163717 5.602697 1.104145 4.907265 2.804160 2.474454 5.871550 5.882686 1.794966 0.000000 3.560402 3.631093 2.031305 0.992418 4.442588 3.655978 4.620318 3.743622 4.499637 4.587338 2.542349 1.999422 3.232379 3.708034 3.639286 3.658652 2.582803 3.408716 4.802860 4.471694 4.164930 2.760788 4.366299 0.000000 5.794367 2.695209 4.533919 4.135417 0.992341 4.618674 4.965356 7.125016 5.850225 6.258688 3.074184 2.794788 2.021378 2.566090 3.406441 4.082700 2.817152 2.878105 2.519494 3.838367 2.768021 4.508911 4.490722 4.778893 0.000000 2.831927 4.013318 2.881295 4.549985 5.762663 0.997140 6.160009 3.917663 4.270554 2.058637 2.934540 3.975340 5.263432 5.296318 2.000753 5.887128 3.928230 6.125185 6.055265 2.257276 2.845703 5.508228 6.936237 3.996502 5.375449 0.000000 3.216891 2.552186 3.051594 4.456343 5.142053 5.462044 0.997751 4.057179 1.957074 4.490954 3.351660 4.216737 4.068120 2.700720 4.490196 2.016537 5.242961 4.595522 3.113511 4.299138 5.180238 2.408901 2.890850 4.408744 5.007363 5.394561 0.000000 2.316706 4.842540 2.811954 4.406313 7.182170 5.123161 4.406107 0.992264 2.885926 3.622142 4.314013 4.991049 5.868282 5.326529 5.174961 4.560143 5.789151 6.205822 6.251421 5.318603 6.186721 3.790512 5.409299 3.620077 7.218053 4.687499 3.810515 0.000000 2.338455 3.842436 3.530479 5.888270 6.885519 5.204786 3.573352 3.261436 0.991043 2.976810 4.193460 5.577192 5.968766 4.803367 4.612860 4.502899 6.383060 6.709976 5.224327 4.016734 5.568197 4.558232 5.472225 5.453262 6.495252 4.689470 2.608132 3.533776 0.000000 C6H13O9P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.03256099999993 AuxInfo=1/0/N:16,15,14,13,12,11,7,6,5,4,8,9,10,2,3,1/E:(11,12)/CRV:13.1,16.4/rA:29P4OOOOOOOOO1CCCCCCHHHHHHHHHHHHH/rB:;s1;;;;;s1;s1;s1;s2s3;s4s11;s5s12;s2s13;s6s11;s7s14;s12;s13;s14;s15;s15;s16;s16;s4;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6611556 0.3971546 0.3164070 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= 8001 NPrTT= 40277 LenC2= 7373 LenP2D= 24070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 2.73D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1252.98718900234 -1253.13355650913 -0.146367506791 -1253.11513418845 0.018422320676 -1252.23810179105 0.877032397398 -1252.23786649364 0.000235297408 -1242.03384005655 10.204026437092 -1252.27004734905 -10.236207292498 -1253.19969680668 -0.929649457631 -1253.47728940705 -0.277592600365 -1253.52345962744 -0.046170220392 -1253.54193712344 -0.018477496000 -1253.54286428293 -0.000927159493 -1253.54313028665 -0.000266003723 -1253.54313754756 -0.000007260904 -1253.54313995561 -0.000002408057 -1253.54314014228 -0.000000186670 -1253.54314016716 -0.000000024880 -1253.54314017329 -0.000000006125 -1253.54314017507 -0.000000001778 -1253.54314017534 -0.000000000268 -1253.54314017542 -0.000000000080 -1253.54314018 21 1.248589555109e+03 -5.952727166537e+03 1.951879700585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.52D-15 1.11D-09 XBig12= 1.45D+02 2.85D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.52D-15 1.11D-09 XBig12= 3.39D+01 1.46D+00. 87 vectors produced by pass 2 Test12= 9.52D-15 1.11D-09 XBig12= 1.21D-01 4.96D-02. 87 vectors produced by pass 3 Test12= 9.52D-15 1.11D-09 XBig12= 1.08D-04 1.21D-03. 67 vectors produced by pass 4 Test12= 9.52D-15 1.11D-09 XBig12= 1.12D-08 7.84D-06. 7 vectors produced by pass 5 Test12= 9.52D-15 1.11D-09 XBig12= 8.45D-13 1.09D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.11D-09 XBig12= 3.64D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.694 -1.898 114.988 0.426 4.019 100.144 212.590 -12.386 194.344 -2.957 9.127 188.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1769.700S 2017-10-22T11:47:31.000+02:00 -76.57709 -18.84890 -18.84293 -18.84097 -18.81440 -18.79994 -18.78160 -18.77910 -18.77150 -18.75202 -10.04921 -9.98173 -9.97767 -9.97539 -9.97390 -9.95200 -6.54491 -4.76138 -4.76117 -4.76087 -1.04335 -1.01219 -0.98623 -0.96773 -0.95327 -0.94626 -0.94142 -0.93167 -0.92117 -0.73392 -0.72562 -0.65550 -0.64929 -0.60383 -0.57393 -0.56117 -0.55756 -0.51191 -0.50075 -0.49926 -0.46333 -0.45955 -0.44811 -0.43033 -0.42038 -0.41718 -0.41191 -0.40044 -0.39750 -0.38108 -0.37334 -0.36820 -0.36096 -0.34736 -0.33559 -0.33261 -0.31620 -0.30997 -0.30322 -0.29882 -0.29686 -0.28268 -0.27986 -0.27132 -0.24719 -0.23751 -0.23534 -0.21617 -0.10740 -0.03340 -0.02628 -0.00194 0.00869 0.02437 0.03119 0.03965 0.04804 0.05925 0.07932 0.08430 0.09267 0.09847 0.10858 0.11876 0.13246 0.13666 0.13930 0.15013 0.15637 0.16267 0.18594 0.19619 0.19734 0.21143 0.21576 0.23147 0.23547 0.28260 0.28638 0.30733 0.32467 0.33622 0.34274 0.34728 0.35169 0.35932 0.36997 0.37970 0.39238 0.39438 0.40091 0.42163 0.43111 0.44212 0.45941 0.48280 0.50555 0.52166 0.54526 0.58388 0.58619 0.61667 0.62112 0.62892 0.63209 0.64756 0.65956 0.67877 0.68715 0.70283 0.71368 0.75394 0.76382 0.78020 0.78538 0.79517 0.79671 0.81103 0.82407 0.83098 0.85868 0.87591 0.88627 0.92422 0.93070 0.94139 0.94464 0.96547 0.97008 1.00621 1.02352 1.04540 1.05083 1.05985 1.07592 1.08918 1.10546 1.13008 1.16213 1.17632 1.19241 1.23118 1.26323 1.28751 1.36474 1.40338 1.49209 1.56917 1.61949 1.68494 1.70552 1.73895 1.77133 1.84188 4.55078 4.61156 4.64318 6.10304 22.36152 22.47705 22.53057 22.57683 22.60236 22.62875 41.34262 41.39519 41.42817 41.46761 41.49467 41.50897 41.52404 41.53041 41.56161 166.43973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O O O O O O C C C C C C H H H H H H H H H H H H H 1.426686 -0.257918 -0.599862 -0.449509 -0.425953 -0.436785 -0.457612 -0.642031 -0.703330 -0.598816 0.321447 -0.183223 -0.131262 -0.154764 -0.444322 -0.364982 0.271476 0.282233 0.277928 0.241817 0.231701 0.227296 0.227845 0.377322 0.345338 0.387119 0.400935 0.411829 0.419395 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O O O C C C C C C 1.426686 -0.257918 -0.599862 -0.072187 -0.080615 -0.049666 -0.056676 -0.230202 -0.283935 -0.598816 0.321447 0.088253 0.150971 0.123163 0.029197 0.090159 0.00000 5.83860343e-01 8.71161808e-01 -4.27362916e-01 1.33694209e+02 -1.89757488e+00 1.14988355e+02 4.26258760e-01 4.01886412e+00 1.00143537e+02 -9.6122 -4.6568 -0.0009 0.0014 0.0015 6.0206 42.1775 63.4305 80.0313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1025 63.3613 80.0148 104.3781 121.5533 130.1940 141.9856 151.9629 162.7174 192.8983 202.0546 216.6592 226.9700 256.0099 271.8758 288.5571 306.4813 320.3032 336.5030 341.9486 350.1620 367.8397 395.9744 405.4249 427.3786 505.8769 515.5770 569.2807 589.9297 596.7191 614.5614 668.4539 709.4056 735.4850 763.8443 798.0111 819.5367 856.9082 917.9656 944.5942 958.7834 969.5407 981.6695 1006.2758 1016.9394 1017.5894 1030.2923 1046.3879 1070.2449 1074.3514 1098.3531 1127.7334 1191.9130 1196.5341 1212.4275 1242.5153 1262.5281 1273.0106 1319.0856 1325.7873 1337.4218 1363.5874 1367.4202 1372.5777 1376.7308 1396.5454 1449.2466 1463.7076 2990.0828 2990.3751 3021.5808 3061.7887 3066.0523 3086.4164 3109.6121 3437.6990 3450.6884 3538.0119 3542.6874 3574.8327 3596.3440 6.8202 5.6925 6.5766 6.6985 4.7804 6.9820 2.7259 3.3577 3.8667 3.0260 3.7573 4.3263 2.6201 1.9219 3.0363 2.9002 1.7640 3.5932 2.6427 2.8972 1.5805 4.0689 7.0820 5.0401 4.4738 3.9198 7.1052 3.7049 1.1737 1.2460 5.3034 7.2049 6.2647 4.3688 8.9759 5.9910 4.8927 2.5962 2.7443 3.8943 1.6977 4.8968 2.2103 4.9769 2.5509 1.3959 4.7014 3.3334 2.4493 2.6246 2.7108 1.7507 1.6997 1.2851 1.1939 1.4333 1.4620 1.4278 1.2600 1.2949 1.4098 1.2265 1.2302 1.2710 1.2051 1.1558 1.0753 1.0855 1.0628 1.0597 1.0867 1.1036 1.0964 1.0923 1.0879 1.0672 1.0668 1.0661 1.0650 1.0665 1.0665 0.0071 0.0135 0.0248 0.0430 0.0416 0.0697 0.0324 0.0457 0.0603 0.0663 0.0904 0.1197 0.0795 0.0742 0.1322 0.1423 0.0976 0.2172 0.1763 0.1996 0.1142 0.3244 0.6542 0.4881 0.4815 0.5910 1.1128 0.7074 0.2407 0.2614 1.1802 1.8968 1.8576 1.3924 3.0856 2.2478 1.9361 1.1232 1.3625 2.0472 0.9195 2.7120 1.2550 2.9692 1.5543 0.8516 2.9404 2.1504 1.6529 1.7849 1.9268 1.3118 1.4227 1.0840 1.0340 1.3038 1.3730 1.3633 1.2917 1.3410 1.4857 1.3437 1.3552 1.4108 1.3458 1.3282 1.3307 1.3702 5.5983 5.5832 5.8456 6.0956 6.0728 6.1303 6.1982 7.4304 7.4842 7.8627 7.8751 8.0300 8.1269 7.2489 0.8250 1.5456 4.2320 8.2246 0.4676 27.1528 50.9260 18.6830 25.0092 57.6367 18.5757 13.3036 20.8116 5.0912 36.7801 73.0682 67.0582 13.6212 25.2237 146.5287 15.1302 81.9389 37.3316 2.3421 0.3769 18.8172 35.3487 187.3415 49.8118 122.1108 18.8314 73.9252 43.0544 178.7578 248.6012 329.5008 26.9746 39.7538 116.6506 51.5654 44.0821 17.0274 119.4011 13.5530 32.3179 100.1692 43.4302 89.1944 16.4522 130.3448 5.6113 27.6254 22.7046 28.1481 12.2202 15.5822 7.5042 2.1072 2.4852 35.2776 5.5594 28.2115 4.5892 40.9448 40.5944 14.0268 9.4252 15.3866 28.6491 18.2958 22.3235 12.0591 30.6218 6.1649 111.9303 104.2987 9.5566 31.6534 78.2012 96.4173 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.02 0.05 -0.02 0.03 0.02 -0.03 0.04 -0.04 0.18 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