Gaussian 09 GINC-KIMIK2022 CBGUSER 000000624 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 293.0859609999998 0 1 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4306.inp" -scrdir="/scratch/" chk=000000624.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000624 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 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 5 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 19 19 4 6 7 8 13 15 12 28 16 18 33 34 15 17 18 18 20 20 31 32 13 14 21 16 22 15 23 24 25 26 27 19 29 20 30 1.6183 1.6172 1.6171 1.5008 1.4402 1.4355 1.4223 0.9725 1.4186 1.2324 0.9808 0.9809 1.4342 1.3873 1.4188 1.3845 1.3073 1.3757 1.0147 1.0144 1.5234 1.5116 1.0937 1.5174 1.0975 1.5223 1.0946 1.097 1.0964 1.0946 1.0941 1.3317 1.0833 1.486 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 6 6 7 13 12 1 1 1 15 15 17 18 20 20 31 3 3 3 13 13 14 2 2 2 12 12 16 12 12 12 15 15 23 2 2 2 9 9 14 4 4 4 13 13 26 9 9 19 5 5 9 17 17 20 10 10 11 1 1 1 1 1 1 2 3 4 6 7 9 9 9 10 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 15 28 16 33 34 17 18 18 20 31 32 32 13 14 21 14 21 21 12 16 22 16 22 22 15 23 24 23 24 24 9 14 25 14 25 25 13 26 27 26 27 27 19 29 29 9 10 10 20 30 30 11 19 19 103.7442 102.8607 114.9989 103.2943 115.3168 114.9859 108.4874 107.4733 118.4417 118.9306 118.9291 118.7541 122.0866 119.1592 121.0761 122.0152 120.8782 117.1066 111.9666 108.6264 108.4956 101.3796 112.5412 113.7074 105.8737 109.2404 105.8587 115.8053 109.9902 109.558 102.1524 114.3108 109.6285 111.5246 111.0919 108.0834 109.4354 107.2258 107.153 113.0327 109.6668 110.1307 108.8778 108.1267 109.8719 110.425 110.2448 109.2625 122.8185 118.134 119.0358 120.8758 120.1925 118.9317 116.3613 123.1456 120.4903 120.1489 121.6531 118.1979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 7 8 4 7 8 4 6 8 15 15 15 13 13 13 28 28 28 1 1 1 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 18 18 31 31 32 32 3 3 3 14 14 14 21 21 21 3 3 3 13 13 13 21 21 21 2 2 2 12 12 12 22 22 22 12 12 12 23 23 23 24 24 24 9 9 29 29 17 17 30 30 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 19 19 19 19 4 4 4 6 6 6 7 7 7 13 13 13 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 33 33 33 34 34 34 12 16 22 9 14 25 13 14 21 13 26 27 2 14 25 2 14 25 19 29 19 29 5 10 5 10 5 9 11 19 10 19 10 19 2 16 22 2 16 22 2 16 22 15 23 24 15 23 24 15 23 24 4 26 27 4 26 27 4 26 27 2 9 25 2 9 25 2 9 25 20 30 20 30 10 11 10 11 53.1459 -54.2316 -179.9997 175.472 -77.4756 48.8176 -173.8324 78.448 -48.0559 18.9009 144.2527 -97.8592 128.2742 5.3327 -112.8831 -176.4612 -65.3326 58.7332 -179.9978 -59.9964 59.1751 -32.9913 86.4314 -150.264 146.9606 -93.6167 29.6879 179.9629 -1.2938 0.0096 178.7529 -0.0475 179.98 179.9043 -0.0683 -179.9127 0.06 179.9963 0.0046 179.9714 -0.0367 0.0306 -179.9774 80.3388 -40.8622 -165.7227 -35.2865 -156.4875 78.652 -157.1292 81.6698 -43.1907 -81.0165 39.5879 161.1034 37.0499 157.6542 -80.8303 158.0778 -81.3179 40.1976 60.1498 -58.4183 -179.2523 179.5267 60.9587 -59.8754 -55.3907 -173.9587 65.2072 -27.2713 -147.9593 88.993 -149.7934 89.5187 -33.529 89.5591 -31.1289 -154.1766 0.0525 179.4442 -178.68 0.7117 -0.0616 179.9466 -179.4705 0.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9655 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.83D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00095 0.00145 0.00240 0.00411 0.00496 0.00699 0.00785 0.01301 0.01378 0.01558 0.01742 0.01921 0.02006 0.02019 0.02336 0.02509 0.03028 0.03190 0.03514 0.04476 0.04926 0.05322 0.05331 0.05730 0.05885 0.05966 0.06475 0.06801 0.06926 0.07469 0.08035 0.08450 0.08849 0.11003 0.11408 0.11892 0.12273 0.13391 0.14430 0.14612 0.15520 0.15851 0.15982 0.16000 0.16021 0.16262 0.16610 0.16910 0.17299 0.19205 0.20480 0.20838 0.22036 0.22570 0.23333 0.24245 0.24837 0.25089 0.25287 0.27810 0.28902 0.30037 0.30791 0.31260 0.33115 0.33958 0.34052 0.34120 0.34285 0.34313 0.34402 0.34754 0.35649 0.35793 0.36395 0.37201 0.38490 0.39910 0.41529 0.42628 0.43362 0.44807 0.45198 0.45272 0.45882 0.47806 0.48941 0.50442 0.51224 0.52073 0.52942 0.57978 0.62178 0.73513 0.90115 RFO step: Lambda=-5.87768300D-09. 1 2 0.00051047 0.00000017 0.00000012 0.00000003 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 R30 R31 R32 R33 R34 R35 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.21581 3.28009 3.24154 2.98466 2.82244 2.77171 2.78262 1.86972 2.82361 2.39617 1.87302 1.87014 2.81928 2.59832 2.76529 2.61397 2.55732 2.60175 1.91993 1.92528 2.91458 2.91035 2.09389 2.87200 2.09387 2.92712 2.07998 2.08910 2.08512 2.08189 2.08464 2.61480 2.06478 2.73380 2.06263 1.87573 1.74373 1.98435 1.70764 2.01537 2.09784 1.90727 1.90860 2.10170 1.99619 2.01907 2.13867 2.01695 2.12722 2.10540 2.12951 2.05461 2.09902 1.86362 1.95924 1.92920 1.79071 1.94716 1.96726 1.83959 1.90686 1.89379 1.99473 1.91979 1.90595 1.79968 1.99465 1.92167 1.94317 1.91482 1.88837 1.89989 1.85640 1.91367 1.97468 1.87184 1.94685 1.83306 1.93411 1.89667 1.93474 1.94457 1.91896 2.10326 2.02136 2.15841 2.05221 2.19115 2.03981 2.03991 2.10558 2.13752 2.03091 2.15065 2.10161 0.90847 -0.86385 -3.12169 1.62470 -2.86029 -0.61053 2.89338 0.98446 -1.20805 0.26475 2.41573 -1.79107 2.26992 0.13687 -1.97054 -2.93253 -0.98320 1.22965 -2.88586 -0.79565 1.31470 -0.14079 1.91897 -2.20999 2.97310 -1.25032 0.90390 3.12608 0.00326 0.01392 -3.10890 0.03228 -3.11544 -3.13682 -0.00135 3.12511 -0.00981 -3.13799 0.00893 -3.13603 0.00039 -0.00553 3.13089 1.50743 -0.58650 -2.73754 -0.55576 -2.64969 1.48246 -2.66617 1.52309 -0.62795 -1.36710 0.74464 2.87398 0.62732 2.73906 -1.41479 2.72385 -1.44759 0.68175 1.33885 -0.75094 -2.89403 -2.88847 1.30493 -0.83816 -0.72998 -2.81976 1.32033 -0.48194 -2.56688 1.60400 -2.62835 1.56989 -0.54242 1.56500 -0.51994 -2.63225 -0.01466 -3.13682 3.10663 -0.01553 0.00356 -3.13249 3.12533 -0.01072 -0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00012 0.00004 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 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0.00007 0.00002 0.00006 0.00005 0.00007 0.00011 0.00010 -0.00016 -0.00019 -0.00022 -0.00016 -0.00019 -0.00022 -0.00019 -0.00022 -0.00025 0.00011 0.00017 0.00015 0.00009 0.00015 0.00013 0.00010 0.00016 0.00014 0.00025 0.00025 0.00023 0.00030 0.00030 0.00028 0.00031 0.00031 0.00029 -0.00006 -0.00003 -0.00009 -0.00006 0.00016 0.00014 0.00013 0.00012 -0.00003 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00000 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-0.00008 -0.00016 0.00015 0.00008 0.00011 0.00010 0.00011 0.00012 0.00010 0.00012 0.00015 0.00013 0.00014 -0.00012 -0.00016 -0.00016 -0.00013 -0.00017 -0.00018 -0.00013 -0.00018 -0.00018 0.00010 0.00015 0.00013 0.00012 0.00017 0.00014 0.00012 0.00017 0.00014 0.00009 0.00010 0.00008 0.00014 0.00015 0.00013 0.00015 0.00016 0.00013 0.00004 0.00004 -0.00006 -0.00006 0.00007 0.00016 0.00007 0.00015 3.21585 3.27993 3.24158 2.98462 2.82243 2.77174 2.78261 1.86972 2.82366 2.39617 1.87301 1.87014 2.81925 2.59832 2.76527 2.61399 2.55732 2.60174 1.91993 1.92528 2.91457 2.91037 2.09389 2.87202 2.09386 2.92713 2.07997 2.08910 2.08512 2.08189 2.08463 2.61479 2.06478 2.73381 2.06263 1.87570 1.74369 1.98447 1.70771 2.01533 2.09775 1.90728 1.90858 2.10161 1.99632 2.01907 2.13868 2.01695 2.12722 2.10539 2.12951 2.05462 2.09901 1.86360 1.95922 1.92924 1.79075 1.94715 1.96722 1.83960 1.90687 1.89378 1.99472 1.91980 1.90594 1.79969 1.99461 1.92170 1.94314 1.91485 1.88837 1.89986 1.85641 1.91367 1.97471 1.87186 1.94682 1.83305 1.93408 1.89668 1.93474 1.94461 1.91896 2.10326 2.02137 2.15839 2.05222 2.19114 2.03981 2.03991 2.10559 2.13752 2.03092 2.15065 2.10160 0.90872 -0.86365 -3.12144 1.62477 -2.86024 -0.61056 2.89329 0.98440 -1.20806 0.26468 2.41566 -1.79116 2.26993 0.13686 -1.97052 -2.93363 -0.98426 1.22856 -2.88660 -0.79643 1.31391 -0.14100 1.91878 -2.21018 2.97321 -1.25020 0.90402 3.12615 0.00342 0.01366 -3.10907 0.03225 -3.11538 -3.13654 -0.00098 3.12495 -0.01007 -3.13803 0.00898 -3.13611 0.00023 -0.00537 3.13097 1.50754 -0.58640 -2.73743 -0.55565 -2.64959 1.48257 -2.66603 1.52322 -0.62781 -1.36722 0.74448 2.87382 0.62719 2.73889 -1.41496 2.72372 -1.44777 0.68157 1.33895 -0.75079 -2.89390 -2.88835 1.30509 -0.83802 -0.72985 -2.81960 1.32048 -0.48184 -2.56677 1.60407 -2.62821 1.57005 -0.54229 1.56515 -0.51978 -2.63212 -0.01462 -3.13678 3.10657 -0.01559 0.00363 -3.13233 3.12540 -0.01057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.003029 0.000510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490666e-08 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 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 3 3 4 5 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 19 19 4 6 7 8 13 15 12 28 16 18 33 34 15 17 18 18 20 20 31 32 13 14 21 16 22 15 23 24 25 26 27 19 29 20 30 1.7017 1.7357 1.7153 1.5794 1.4936 1.4667 1.4725 0.9894 1.4942 1.268 0.9912 0.9896 1.4919 1.375 1.4633 1.3833 1.3533 1.3768 1.016 1.0188 1.5423 1.5401 1.108 1.5198 1.108 1.549 1.1007 1.1055 1.1034 1.1017 1.1031 1.3837 1.0926 1.4467 1.0915 -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 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 6 6 7 13 12 1 1 1 15 15 17 18 20 20 31 3 3 3 13 13 14 2 2 2 12 12 16 12 12 12 15 15 23 2 2 2 9 9 14 4 4 4 13 13 26 9 9 19 5 5 9 17 17 20 10 10 11 1 1 1 1 1 1 2 3 4 6 7 9 9 9 10 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 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 15 28 16 33 34 17 18 18 20 31 32 32 13 14 21 14 21 21 12 16 22 16 22 22 15 23 24 23 24 24 9 14 25 14 25 25 13 26 27 26 27 27 19 29 29 9 10 10 20 30 30 11 19 19 107.4716 99.9083 113.6951 97.8406 115.4723 120.1972 109.2783 109.3546 120.4183 114.3734 115.6844 122.5368 115.5627 121.8808 120.6304 122.0117 117.7203 120.2649 106.7777 112.2559 110.5348 102.5999 111.564 112.7156 105.4006 109.2551 108.5064 114.2898 109.9957 109.2029 103.114 114.285 110.1035 111.3354 109.7113 108.1957 108.8554 106.3637 109.6454 113.1411 107.2486 111.5461 105.0269 110.8164 108.6713 110.8526 111.4155 109.9484 120.5077 115.8154 123.6675 117.5831 125.5434 116.8724 116.878 120.641 122.4711 116.3625 123.2234 120.4134 -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 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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 6 7 8 4 7 8 4 6 8 15 15 15 13 13 13 28 28 28 1 1 1 17 17 17 18 18 18 15 15 18 18 15 15 17 17 20 20 18 18 31 31 32 32 3 3 3 14 14 14 21 21 21 3 3 3 13 13 13 21 21 21 2 2 2 12 12 12 22 22 22 12 12 12 23 23 23 24 24 24 9 9 29 29 17 17 30 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 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 17 17 17 17 19 19 19 4 4 4 6 6 6 7 7 7 13 13 13 15 15 15 12 12 12 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 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 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 16 16 16 33 33 33 34 34 34 12 16 22 9 14 25 13 14 21 13 26 27 2 14 25 2 14 25 19 29 19 29 5 10 5 10 5 9 11 19 10 19 10 19 2 16 22 2 16 22 2 16 22 15 23 24 15 23 24 15 23 24 4 26 27 4 26 27 4 26 27 2 9 25 2 9 25 2 9 25 20 30 20 30 10 11 10 52.0515 -49.4948 -178.8599 93.0886 -163.8827 -34.9806 165.7782 56.4057 -69.2161 15.1689 138.4109 -102.6208 130.0567 7.8422 -112.9036 -168.0216 -56.333 70.4539 -165.3476 -45.5874 75.3266 -8.0666 109.9491 -126.623 170.346 -71.6383 51.7896 179.1111 0.1866 0.7975 -178.127 1.8494 -178.5015 -179.7265 -0.0775 179.0555 -0.5623 -179.7939 0.5119 -179.6812 0.0222 -0.3167 179.3867 86.3692 -33.6039 -156.8494 -31.8429 -151.816 84.9384 -152.7605 87.2664 -35.9791 -78.3292 42.6648 164.6669 35.9426 156.9366 -81.0613 156.0653 -82.9406 39.0615 76.7103 -43.0257 -165.8157 -165.4973 74.7667 -48.0233 -41.8245 -161.5606 75.6495 -27.6129 -147.0711 91.9022 -150.5934 89.9483 -31.0784 89.668 -29.7903 -150.817 -0.84 -179.7264 177.9967 -0.8897 0.2039 -179.4784 179.0682 -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|-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 0 0 0 0 0 293.0859609999998 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.317408 0.000000 5.351225 3.007427 0.000000 1.618319 2.800139 4.215812 0.000000 8.283169 4.095307 5.068029 6.863988 0.000000 1.617178 4.583314 5.111391 2.545155 8.186361 0.000000 1.617096 5.176651 5.525466 2.529613 9.212089 2.536333 0.000000 1.500780 5.179632 6.707456 2.631363 9.035686 2.635018 2.630127 0.000000 6.565924 2.342508 4.346820 5.035021 2.307887 6.842734 7.462450 7.223412 0.000000 8.754202 4.694809 6.555610 7.284275 2.269753 9.004772 9.773117 9.210437 2.414644 0.000000 9.768746 6.170007 8.445259 8.351188 4.595283 10.299380 10.815911 9.932759 4.123727 2.325535 0.000000 5.180131 2.365340 1.422308 3.785651 4.853470 5.366047 5.358878 6.410847 3.605574 5.906850 7.558612 0.000000 3.918713 1.440166 2.442243 2.389080 5.149163 4.359882 4.343461 5.012373 3.405401 5.814253 7.203658 1.523360 0.000000 6.215992 2.381640 2.383564 4.689713 3.550114 6.413741 6.630215 7.282587 2.466299 4.558782 6.309529 1.511626 2.348264 0.000000 5.714328 1.435456 2.938094 4.206278 2.817459 5.832873 6.485865 6.610339 1.434154 3.743565 5.557667 2.360358 2.333596 1.522310 0.000000 2.611153 2.411782 2.873458 1.418594 6.326653 2.974166 2.964045 3.920912 4.702992 7.091378 8.449838 2.575940 1.517364 3.733065 3.579002 0.000000 6.409003 2.683630 5.163216 4.877748 3.547789 6.989161 7.308176 6.854213 1.387299 2.764540 3.636697 4.153701 3.585315 3.241034 2.428085 4.846237 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74215 1.22747 0.95176 1.02961 1.03337 0.08614 1.83098 1.83493 1.82998 0.16531 0.16372 0.16586 0.57310 0.62326 0.56160 0.33250 0.15529 0.27888 1.13232 0.85933 0.94096 0.92817 1.02073 1.20597 1.21681 0.21988 0.37630 0.34163 1.13226 0.85954 0.93967 0.90889 1.28552 1.00920 1.17914 0.47756 0.22377 0.40421 1.13223 0.85951 0.92631 0.94850 1.10591 1.07201 1.30571 0.36375 0.28896 0.49900 1.13245 0.85925 0.97000 0.83760 1.28666 1.06890 1.05205 0.42743 0.27753 0.32280 1.13216 0.85968 0.92193 0.93569 1.14702 1.25267 1.11477 0.42952 0.52598 0.36717 1.13215 0.85969 0.92103 0.93425 1.02916 1.26355 1.22352 0.29541 0.53509 0.50193 1.13259 0.85912 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AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411668 0.000000 5.392685 3.064718 0.000000 1.701732 2.982272 4.184118 0.000000 8.512982 4.142343 4.885829 7.100044 0.000000 1.735749 4.524081 5.379850 2.771708 8.311764 0.000000 1.715349 5.295374 5.304167 2.615892 9.242813 2.601459 0.000000 1.579412 5.382212 6.821874 2.747848 9.491847 2.804539 2.856981 0.000000 6.711011 2.406540 4.519418 5.277905 2.338261 6.739584 7.693555 7.471967 0.000000 9.053000 4.824855 6.625186 7.659805 2.358058 8.998235 10.107506 9.688890 2.425817 0.000000 10.065113 6.302904 8.603339 8.769899 4.677530 10.139486 11.338385 10.368614 4.114374 2.319823 0.000000 5.320928 2.415168 1.472498 3.800896 4.474664 5.666438 5.476549 6.548554 3.709421 5.868700 7.681945 0.000000 4.004694 1.493572 2.420364 2.391638 5.017972 4.502851 4.497771 5.109951 3.536398 5.925578 7.428812 1.542327 0.000000 6.355097 2.414690 2.501592 4.778507 3.029159 6.568952 6.786575 7.453337 2.537994 4.434096 6.364108 1.540093 2.405614 0.000000 5.839099 1.466727 3.049592 4.397081 2.703631 5.812527 6.593672 6.848574 1.491901 3.757599 5.602384 2.419441 2.414244 1.548965 0.000000 2.775478 2.457168 2.715633 1.494188 6.255738 3.264110 3.044421 4.128527 4.814603 7.238112 8.697183 2.572353 1.519799 3.757081 3.618327 0.000000 6.477491 2.720955 5.420607 5.111870 3.600059 6.669706 7.673457 6.960182 1.374971 2.815546 3.678619 4.459280 3.856776 3.544784 2.514535 5.044515 0.000000 8.109832 3.745417 5.267798 6.688001 1.267996 8.017943 9.029052 8.914605 1.463329 1.383255 3.605658 4.603481 4.791403 3.170319 2.500230 6.088453 2.481372 0.000000 7.645754 4.100450 6.753251 6.349571 4.114946 7.841883 8.933586 7.950697 2.395165 2.463637 2.450501 5.762704 5.212497 4.714114 3.780856 6.399654 1.383694 2.850768 0.000000 8.861268 4.955179 7.234590 7.521975 3.566266 8.926904 10.069877 9.284274 2.737833 1.353278 1.376785 6.332079 6.088868 5.035878 4.226893 7.364092 2.411927 2.377445 1.446664 0.000000 5.738517 3.358366 2.130877 4.212914 5.215305 6.320481 5.682815 6.911991 4.523126 6.555578 8.295058 1.108036 2.205162 2.217560 3.393926 3.077988 5.181167 5.356481 6.416820 6.989102 0.000000 4.166727 2.123454 3.358005 2.467244 5.487751 5.018035 4.731181 5.007571 3.785653 6.067807 7.324070 2.185232 1.108027 2.856901 3.013835 2.155291 3.811805 5.088987 5.058721 6.051919 2.414796 0.000000 7.261185 3.335810 2.712550 5.747289 2.639615 7.329054 7.584009 8.438570 3.059498 4.501965 6.631235 2.231080 3.387662 1.100676 2.202580 4.596476 4.271053 3.208136 5.312761 5.356584 2.767442 3.921702 0.000000 6.777617 2.915331 3.435577 5.112283 3.300461 7.208224 7.272544 7.717630 2.603416 4.245973 5.961679 2.182758 2.819507 1.105503 2.185529 4.303321 3.363835 3.199807 4.374506 4.707029 2.446935 2.840092 1.787050 0.000000 6.162416 2.111152 3.057210 4.906255 2.536933 5.825924 6.862746 7.274972 2.102257 3.976846 5.974425 2.951595 3.104905 2.207289 1.103396 4.006394 3.233862 2.671542 4.386553 4.636511 4.007193 3.913080 2.417933 3.068645 0.000000 2.940496 2.589839 2.606544 2.148556 6.154241 2.793788 3.210926 4.418667 4.910834 7.288907 8.855381 2.959693 2.171524 4.004094 3.631608 1.101687 5.275040 6.092675 6.635772 7.510915 3.680519 3.062805 4.688823 4.759500 3.710523 0.000000 3.131638 3.418116 2.769496 2.122472 6.934352 3.801783 2.789727 4.505105 5.668632 8.067513 9.588820 2.763716 2.179685 4.199140 4.407052 1.103141 5.967236 6.876510 7.319564 8.250671 2.912834 2.616756 4.945788 4.702257 4.793851 1.805520 0.000000 6.370945 3.811646 0.989415 5.168870 4.742668 6.294354 6.206114 7.809924 4.847801 6.715117 8.821845 2.028022 3.285067 2.666435 3.448675 3.701429 5.907280 5.342775 7.175138 7.479410 2.468201 4.147166 2.468842 3.599874 3.322022 3.555285 3.671189 0.000000 5.492504 2.256984 5.207632 4.162628 4.433742 5.819072 6.751841 5.896943 2.095913 3.905201 4.621520 4.227476 3.286863 3.683996 2.667318 4.315425 1.092633 3.440649 2.187404 3.438787 4.923219 3.136929 4.592983 3.556691 3.469645 4.636478 5.263622 5.849092 0.000000 7.763188 4.726007 7.548016 6.573037 5.206390 8.061678 9.155856 7.848892 3.386614 3.451087 2.742636 6.506229 5.771188 5.597809 4.667447 6.856548 2.155326 3.942063 1.091494 2.231518 7.107447 5.478258 6.286854 5.195657 5.316493 7.157296 7.784682 8.048820 2.545922 0.000000 10.215903 6.747026 9.243562 8.985218 5.600923 10.363967 11.570564 10.364950 4.743427 3.260859 1.015983 8.260663 7.856170 7.032323 6.229558 9.074535 4.039948 4.462691 2.675706 2.100175 8.847820 7.652580 7.407662 6.575925 6.673524 9.283868 9.983680 9.538185 4.833206 2.542991 0.000000 10.899615 6.974034 9.052780 9.580055 4.732434 10.904567 12.124110 11.277048 4.663846 2.471224 1.018814 8.196740 8.097115 6.790926 6.111890 9.397189 4.469274 3.853300 3.360394 2.058750 8.805000 8.055718 6.903117 6.415496 6.377086 9.507641 10.266899 9.171320 5.476755 3.753656 1.764533 0.000000 2.327055 4.658602 5.949116 3.265059 8.321601 0.991160 3.508437 2.951942 6.678158 8.812329 9.804309 6.159956 4.922715 6.876049 5.924168 3.889153 6.494991 7.936438 7.563724 8.657837 6.901265 5.408481 7.645666 7.491421 5.901417 3.399435 4.587885 6.851957 5.660586 7.715269 9.977644 10.581514 0.000000 2.322348 6.132548 6.018617 3.527526 10.031337 2.779302 0.989635 3.229656 8.534129 10.937295 12.174100 6.339176 5.411941 7.654748 7.415306 3.921951 8.526305 9.850215 9.778310 10.910098 6.565353 5.703754 8.405661 8.195445 7.592964 3.905492 3.656358 6.881864 7.607522 9.988700 12.401741 12.956368 3.659985 0.000000 0.5621075 0.1310775 0.1124829 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9611 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.07D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1381.39203286713 -1381.13705708691 0.254975780228 -1381.78363679017 -0.646579703267 -1381.88291917303 -0.099282382857 -1382.03630114616 -0.153381973127 -1382.04816408410 -0.011862937946 -1382.04994913954 -0.001785055440 -1382.05017097218 -0.000221832634 -1382.05020556040 -0.000034588226 -1382.05020767373 -0.000002113323 -1382.05017496802 0.000032705709 -1382.05017539344 -0.000000425419 -1382.05017526634 0.000000127101 -1382.05017553463 -0.000000268298 -1382.05017555196 -0.000000017330 -1382.05017555248 -0.000000000518 -1382.05017555251 -0.000000000033 -1382.05017555253 -0.000000000020 -1382.05017555 18 1.378399279506e+03 -6.838349224803e+03 2.285008213419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40020574e+00 5.17325898e-01 -2.32809585e+00 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 15 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012292034 -0.008861115 -0.000470883 0.002572131 -0.015596934 0.014851327 0.025328152 0.000389109 0.025628610 -0.025504607 -0.015688652 -0.012630450 0.007157189 0.044025922 0.026411375 0.004838473 0.033855686 0.048970035 0.034045828 0.031158871 -0.042763153 0.011075342 -0.083030330 0.006145391 -0.009679838 -0.031575034 -0.013974286 -0.010421767 0.008553482 0.010012373 -0.003354405 -0.003950627 -0.002149082 -0.002909770 0.003524518 -0.017930289 0.018652376 -0.005895908 -0.003999837 -0.010073462 0.002550621 -0.013792337 -0.003136861 0.017834023 0.020590845 -0.012913594 0.034456058 0.001790207 0.029650834 0.019476169 -0.003604283 -0.012075132 -0.013090142 -0.001422824 -0.053627990 -0.018354545 0.005659361 0.016553078 -0.029133425 -0.025841532 0.001024443 -0.002041386 -0.012727170 0.004127866 0.000205599 -0.012482389 -0.001290457 0.004224604 0.000674140 -0.004933590 -0.003436263 -0.003874604 -0.007311583 0.001453556 0.004633238 -0.002126202 0.007811071 0.003975701 0.004088454 0.005440852 -0.006256188 -0.003575740 0.014328638 0.002489551 0.008895859 0.002331837 0.002400799 0.003083053 -0.004957391 -0.004128446 0.003246127 -0.000810916 -0.001441969 -0.001142611 0.005080268 0.004263121 -0.000613159 -0.000072362 0.005809613 0.002643596 -0.000205855 -0.004815965 0.083030330 0.017943382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.10588152048 -1382.10589128098 -0.000009760498 -1382.10589101025 0.000000270727 -1382.10589139473 -0.000000384473 -1382.10589142481 -0.000000030087 -1382.10589143320 -0.000000008390 -1382.10589143399 -0.000000000785 -1382.10589143401 -0.000000000025 -1382.10589143402 -0.000000000010 -1382.10589143 9 1.376494824946e+03 -6.756788681473e+03 2.245569222018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.538544 -18.811568 -18.811162 -18.809361 -18.787928 -18.783144 -18.763023 -18.722685 -14.060225 -14.029124 -13.985579 -10.015268 -10.004576 -10.000031 -9.983897 -9.977620 -9.968244 -9.966793 -9.922786 -9.919500 -6.507005 -4.723540 -4.723332 -4.722672 -1.005791 -0.980416 -0.955595 -0.950900 -0.949840 -0.944001 -0.897228 -0.891691 -0.870131 -0.807277 -0.737307 -0.733162 -0.705452 -0.647586 -0.610375 -0.599727 -0.589882 -0.569516 -0.544186 -0.521010 -0.514462 -0.503307 -0.488543 -0.479716 -0.475972 -0.463554 -0.451165 -0.440394 -0.415151 -0.412409 -0.402988 -0.400928 -0.390053 -0.383945 -0.376847 -0.368898 -0.365395 -0.349943 -0.345116 -0.336720 -0.329978 -0.324780 -0.309762 -0.306512 -0.304140 -0.296386 -0.290753 -0.273352 -0.259854 -0.254024 -0.246440 -0.238607 -0.216843 -0.215556 -0.203977 -0.200598 -0.074200 -0.068047 -0.028428 -0.002341 0.002638 0.020828 0.040220 0.046049 0.049836 0.067193 0.069851 0.070408 0.074897 0.079958 0.092210 0.093965 0.099242 0.103980 0.112489 0.121811 0.126043 0.132495 0.145095 0.149341 0.163844 0.171574 0.176660 0.181413 0.191558 0.205876 0.219908 0.230529 0.231286 0.239483 0.246420 0.257985 0.277573 0.278364 0.291523 0.302309 0.309438 0.319626 0.321124 0.337752 0.343076 0.345212 0.358546 0.360973 0.364609 0.371294 0.383914 0.397041 0.398724 0.400886 0.409556 0.412300 0.417643 0.424773 0.429306 0.441081 0.446576 0.463982 0.473196 0.493114 0.509493 0.517500 0.520709 0.528081 0.543538 0.552695 0.557597 0.585829 0.604418 0.610278 0.612530 0.637971 0.645602 0.660765 0.669387 0.690566 0.695793 0.713867 0.729319 0.734104 0.757149 0.774290 0.782443 0.789737 0.796214 0.813537 0.819707 0.825065 0.840577 0.848711 0.857314 0.865714 0.888436 0.905086 0.919019 0.923198 0.941621 0.956919 0.965448 0.973735 0.985805 0.987539 1.001792 1.010404 1.012510 1.035035 1.057453 1.096774 1.097821 1.136597 1.141943 1.172539 1.193853 1.225059 1.246397 1.277319 1.318019 1.339922 1.354828 1.422021 1.467598 1.470402 1.506727 1.535621 1.701732 1.706372 1.752135 1.846863 4.570075 4.592985 4.680267 6.127413 22.316231 22.425274 22.442772 22.507743 22.511408 22.554365 22.605030 22.637679 22.681777 31.458130 31.481179 31.553171 41.360503 41.411834 41.461788 41.489009 41.530865 41.563487 41.585346 166.469503 106.133764 29.117963 29.117811 29.117379 29.116772 29.118314 29.118765 29.117520 22.044367 22.045847 22.045207 15.958710 15.960277 15.958317 15.959355 15.957700 15.957876 15.955705 15.955015 15.954395 15.610385 14.677761 14.677642 14.675121 2.494395 2.230619 2.317172 2.749660 2.690491 2.583211 2.859817 2.122118 2.124412 2.045509 1.798724 1.708279 1.733927 1.864428 1.900116 1.778033 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74226 1.22732 0.95374 1.02803 1.04834 0.20267 1.82895 1.83157 1.82801 0.16593 0.16424 0.16619 0.54185 0.58663 0.53221 0.32580 0.16208 0.27701 1.13239 0.85931 0.94368 0.93602 1.01673 1.18315 1.20804 0.25495 0.39743 0.36831 1.13234 0.85949 0.94283 0.92276 1.22211 1.05238 1.16633 0.46124 0.28223 0.41024 1.13244 0.85935 0.93891 0.96306 1.10534 1.05688 1.23836 0.41706 0.33125 0.48683 1.13250 0.85921 0.97008 0.86231 1.30139 1.02500 1.05716 0.43930 0.24389 0.38573 1.13239 0.85948 0.93949 0.95117 1.26736 1.15360 1.00935 0.55119 0.44886 0.36198 1.13235 0.85952 0.93671 0.95309 1.05391 1.14769 1.24049 0.33262 0.49480 0.53051 1.13276 0.85899 0.97298 0.99694 1.17527 0.95418 1.17522 0.48817 0.34688 0.48251 1.15926 0.83095 0.83290 0.70699 0.97328 0.99296 1.10551 0.13346 0.10666 0.37035 1.15964 0.83045 0.87727 0.71898 1.08928 0.93146 0.94427 0.27803 -0.06746 0.28720 1.15908 0.83132 0.82097 0.74275 0.97494 1.00462 1.17037 0.21646 0.20930 0.49366 1.17446 0.81405 0.74093 0.58927 0.86302 0.84533 0.83457 0.07864 0.09822 0.11580 1.17446 0.81394 0.74722 0.55966 0.83699 0.85756 0.85415 0.00608 0.06137 0.10554 1.17427 0.81415 0.72865 0.62956 0.87615 0.90912 0.89556 0.07533 0.23530 0.20536 1.17451 0.81403 0.75619 0.54309 0.70635 0.81469 0.98784 0.00073 0.01837 0.16707 1.17443 0.81407 0.75171 0.63215 0.89385 0.70123 0.98688 0.08561 0.03789 0.20596 1.17443 0.81417 0.77241 0.44597 0.99918 0.82779 0.75278 0.09646 0.02166 0.18087 1.17449 0.81432 0.79102 0.21956 0.82887 0.87250 0.79600 0.24413 0.03104 0.17225 1.17422 0.81429 0.73990 0.50704 0.88211 0.92352 0.86306 -0.00392 0.17745 0.27082 1.17448 0.81422 0.78316 0.27209 0.88442 0.87198 0.77368 0.06404 0.00623 0.16857 0.51529 0.24677 0.51224 0.24634 0.50638 0.19311 0.50878 0.25296 0.51242 0.20602 0.50638 0.22323 0.51047 0.23375 0.48620 0.15968 0.50567 0.19619 0.51082 0.25681 0.49349 0.18897 0.48522 0.17542 0.46807 0.13442 0.46691 0.12912 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 30 31 32 33 34 P O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.387173 -0.300007 -0.451947 -0.529484 -0.276582 -0.674874 -0.681714 -0.583909 -0.212305 -0.049118 -0.623471 -0.154283 -0.016977 -0.543435 0.017124 -0.283770 -0.085704 0.055806 -0.348500 0.187112 0.237938 0.241416 0.300509 0.238265 0.281558 0.270390 0.255783 0.354120 0.298135 0.232373 0.317540 0.339361 0.397505 0.403971 0.00000 -2.09015301e-02 -3.08690560e-01 -5.54808082e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0531 -0.7846 -1.4102 1.6146 -123.1332 -114.7381 -122.6913 36.1225 19.4303 -11.5675 -2.9457 5.4495 -2.5038 36.1225 19.4303 -11.5675 -119.4969 47.6463 51.8903 -122.9277 -82.5229 41.9834 -33.8065 2.5116 13.2512 -33.9732 -7462.0700 -1734.9921 -430.7268 1082.9243 528.9953 457.5107 -10.0159 98.2791 -22.0613 -1915.1230 -1682.1482 -384.3297 -129.7223 174.3455 4.3764 0 -1382.1058914 7.157E-9 7.449E-6 -2.1900559,4.0515523,-1.8614964,26.8561751,14.4459258,-8.6001857 C01 [X(C9H14N3O7P1)] -0.0209015 -0.3086906 -0.5548081 @ -0.000014376 -0.000010133 0.000034010 -0.000000908 -0.000002362 -0.000001714 -0.000009345 -0.000008394 0.000003741 0.000008306 -0.000011022 0.000006429 -0.000000691 0.000003884 -0.000005775 -0.000003011 -0.000012847 -0.000027446 0.000005034 0.000002363 0.000000508 0.000002327 0.000012029 0.000022230 0.000006983 -0.000002134 0.000009593 0.000000318 -0.000002594 -0.000000416 0.000004884 0.000003599 0.000004831 0.000007991 -0.000001094 -0.000000559 -0.000001140 0.000001704 -0.000000063 -0.000000748 0.000000423 -0.000009364 -0.000007333 -0.000001446 -0.000003946 0.000002917 0.000011086 0.000002175 -0.000003133 0.000003330 -0.000002673 0.000000238 0.000007561 -0.000019134 0.000004496 0.000000459 0.000004420 -0.000007086 0.000004733 -0.000005733 -0.000002554 -0.000004708 -0.000007887 0.000003630 -0.000005448 0.000001522 0.000001441 -0.000000271 -0.000006313 0.000000488 -0.000000687 -0.000004993 -0.000001013 0.000004599 -0.000002503 -0.000000193 0.000001851 0.000002947 0.000001632 -0.000005805 0.000002361 0.000008154 0.000004532 -0.000015591 0.000000193 -0.000001836 0.000001886 -0.000000861 -0.000001099 0.000002991 -0.000001456 0.000001312 -0.000001033 -0.000002384 0.000002333 -0.000005140 -0.000003277 0.000006839 0.000011986 0.000000477 -0.000000758 0.000008650 293.0859609999998 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000000624 EM64L-G09RevD.01 26-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H14N3O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 293.0859609999998 0 1 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5162.inp" -scrdir="/scratch/" chk=000000624-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000624 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 31 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000069 0.000021 0.028509 0.005860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.522707e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1752.6187780589 236 548 236 80 80 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 34 34 34 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 0 0 0 0 0 293.0859609999998 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.411668 0.000000 5.392686 3.064717 0.000000 1.701733 2.982272 4.184118 0.000000 8.512983 4.142344 4.885829 7.100044 0.000000 1.735749 4.524082 5.379851 2.771708 8.311764 0.000000 1.715349 5.295375 5.304168 2.615892 9.242814 2.601459 0.000000 1.579411 5.382212 6.821873 2.747847 9.491847 2.804538 2.856981 0.000000 6.711012 2.406541 4.519417 5.277905 2.338261 6.739585 7.693556 7.471967 0.000000 9.053001 4.824856 6.625186 7.659805 2.358058 8.998236 10.107507 9.688890 2.425817 0.000000 10.065113 6.302904 8.603339 8.769899 4.677530 10.139486 11.338386 10.368613 4.114373 2.319822 0.000000 5.320929 2.415167 1.472497 3.800896 4.474665 5.666438 5.476549 6.548554 3.709422 5.868700 7.681946 0.000000 4.004695 1.493571 2.420363 2.391638 5.017972 4.502852 4.497772 5.109951 3.536399 5.925577 7.428812 1.542327 0.000000 6.355097 2.414689 2.501591 4.778507 3.029159 6.568952 6.786575 7.453336 2.537994 4.434096 6.364107 1.540094 2.405614 0.000000 5.839100 1.466727 3.049592 4.397082 2.703631 5.812528 6.593673 6.848574 1.491901 3.757599 5.602384 2.419441 2.414243 1.548964 0.000000 2.775479 2.457168 2.715633 1.494188 6.255738 3.264110 3.044421 4.128527 4.814604 7.238112 8.697183 2.572353 1.519799 3.757081 3.618327 0.000000 6.477490 2.720955 5.420606 5.111870 3.600059 6.669707 7.673456 6.960182 1.374971 2.815547 3.678619 4.459279 3.856775 3.544783 2.514534 5.044514 0.000000 8.109833 3.745417 5.267798 6.688001 1.267997 8.017943 9.029052 8.914604 1.463329 1.383255 3.605657 4.603481 4.791403 3.170319 2.500230 6.088453 2.481371 0.000000 7.645754 4.100450 6.753250 6.349571 4.114946 7.841883 8.933585 7.950696 2.395164 2.463636 2.450501 5.762704 5.212496 4.714113 3.780856 6.399653 1.383694 2.850767 0.000000 8.861268 4.955179 7.234589 7.521975 3.566265 8.926904 10.069877 9.284273 2.737832 1.353278 1.376785 6.332079 6.088867 5.035878 4.226893 7.364092 2.411927 2.377444 1.446664 0.000000 5.738517 3.358366 2.130876 4.212914 5.215306 6.320481 5.682816 6.911991 4.523127 6.555579 8.295058 1.108036 2.205162 2.217560 3.393926 3.077988 5.181166 5.356481 6.416820 6.989102 0.000000 4.166728 2.123454 3.358005 2.467244 5.487751 5.018036 4.731181 5.007571 3.785654 6.067807 7.324071 2.185231 1.108027 2.856901 3.013835 2.155291 3.811805 5.088987 5.058721 6.051919 2.414796 0.000000 7.261186 3.335810 2.712550 5.747290 2.639616 7.329055 7.584009 8.438570 3.059498 4.501965 6.631235 2.231081 3.387662 1.100676 2.202580 4.596476 4.271053 3.208136 5.312760 5.356584 2.767443 3.921702 0.000000 6.777618 2.915331 3.435577 5.112283 3.300461 7.208225 7.272544 7.717630 2.603416 4.245973 5.961679 2.182759 2.819507 1.105504 2.185529 4.303321 3.363834 3.199807 4.374505 4.707028 2.446936 2.840092 1.787050 0.000000 6.162416 2.111152 3.057209 4.906255 2.536934 5.825925 6.862746 7.274972 2.102257 3.976847 5.974425 2.951595 3.104904 2.207289 1.103397 4.006394 3.233862 2.671543 4.386553 4.636511 4.007193 3.913081 2.417934 3.068646 0.000000 2.940496 2.589839 2.606544 2.148557 6.154241 2.793789 3.210927 4.418667 4.910834 7.288908 8.855380 2.959692 2.171524 4.004094 3.631608 1.101688 5.275039 6.092675 6.635771 7.510915 3.680519 3.062805 4.688823 4.759500 3.710523 0.000000 3.131639 3.418116 2.769495 2.122472 6.934352 3.801783 2.789727 4.505105 5.668633 8.067514 9.588821 2.763715 2.179685 4.199139 4.407052 1.103142 5.967236 6.876510 7.319564 8.250671 2.912833 2.616756 4.945788 4.702257 4.793851 1.805521 0.000000 6.370946 3.811646 0.989415 5.168870 4.742668 6.294355 6.206115 7.809925 4.847802 6.715117 8.821845 2.028022 3.285068 2.666435 3.448675 3.701430 5.907280 5.342775 7.175137 7.479409 2.468201 4.147166 2.468842 3.599875 3.322022 3.555285 3.671189 0.000000 5.492504 2.256984 5.207631 4.162628 4.433742 5.819072 6.751841 5.896942 2.095913 3.905202 4.621521 4.227475 3.286863 3.683996 2.667318 4.315424 1.092633 3.440649 2.187404 3.438787 4.923219 3.136929 4.592983 3.556691 3.469645 4.636478 5.263622 5.849092 0.000000 7.763188 4.726007 7.548015 6.573037 5.206390 8.061678 9.155856 7.848891 3.386613 3.451087 2.742636 6.506229 5.771188 5.597808 4.667446 6.856548 2.155326 3.942062 1.091494 2.231518 7.107447 5.478258 6.286854 5.195656 5.316493 7.157295 7.784682 8.048819 2.545922 0.000000 10.215904 6.747026 9.243562 8.985218 5.600923 10.363968 11.570564 10.364950 4.743427 3.260859 1.015983 8.260664 7.856170 7.032322 6.229559 9.074535 4.039948 4.462691 2.675707 2.100175 8.847821 7.652580 7.407662 6.575925 6.673525 9.283868 9.983680 9.538185 4.833207 2.542991 0.000000 10.899615 6.974035 9.052779 9.580055 4.732434 10.904567 12.124110 11.277047 4.663846 2.471224 1.018813 8.196740 8.097114 6.790926 6.111890 9.397189 4.469274 3.853300 3.360394 2.058751 8.805000 8.055719 6.903117 6.415496 6.377086 9.507641 10.266899 9.171320 5.476756 3.753656 1.764533 0.000000 2.327055 4.658602 5.949116 3.265059 8.321601 0.991160 3.508438 2.951942 6.678158 8.812329 9.804309 6.159955 4.922714 6.876048 5.924168 3.889153 6.494990 7.936438 7.563724 8.657836 6.901264 5.408481 7.645667 7.491421 5.901417 3.399435 4.587885 6.851958 5.660585 7.715268 9.977644 10.581514 0.000000 2.322348 6.132548 6.018618 3.527526 10.031337 2.779302 0.989636 3.229656 8.534130 10.937296 12.174100 6.339176 5.411942 7.654748 7.415306 3.921952 8.526305 9.850215 9.778310 10.910098 6.565354 5.703754 8.405662 8.195446 7.592964 3.905493 3.656359 6.881865 7.607522 9.988700 12.401741 12.956368 3.659985 0.000000 C9H14N3O7P 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 0 0 0 0 0 293.0859609999998 AuxInfo=1/0/N:19,17,14,16,12,13,20,15,18,11,10,9,3,5,6,7,8,4,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,11.2,14.1,17.1,20.4/rA:34P4OOOO1OOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;s1;;s1;s1;s1;;;;s3;s2s12;s12;s2s9s14;s4s13;s9;s5s9s10;s17;s10s11s19;s12;s13;s14;s14;s15;s16;s16;s3;s17;s19;s11;s11;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5621076 0.1310775 0.1124829 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= 11628 NPrTT= 59114 LenC2= 9611 LenP2D= 30197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.07D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1381.45088276324 -1380.98463120902 0.466251554220 -1381.69602421549 -0.711393006472 -1381.92875056088 -0.232726345387 -1382.07603573934 -0.147285178457 -1382.09713433072 -0.021098591379 -1382.10524312850 -0.008108797788 -1382.10569086274 -0.000447734237 -1382.10586801436 -0.000177151620 -1382.10587717908 -0.000009164714 -1382.10587390228 0.000003276797 -1382.10587290154 0.000001000735 -1382.10587433155 -0.000001430005 -1382.10587441753 -0.000000085977 -1382.10587446467 -0.000000047140 -1382.10587447124 -0.000000006569 -1382.10587447144 -0.000000000208 -1382.10587447150 -0.000000000052 -1382.10587447147 0.000000000028 -1382.10587447 19 1.376494855709e+03 -6.756788675872e+03 2.245569167633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907867. IVT= 189398 IEndB= 189398 NGot= 2818572288 MDV= 2427320330 LenX= 2427320330 LenY= 2427264193 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.39D+02 9.45D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.66D+02 2.41D+00. 102 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.89D-01 9.51D-02. 102 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.64D-04 1.22D-03. 85 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 6.63D-08 2.30D-05. 14 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.37D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.32D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 9.95D-15 Solved reduced A of dimension 509 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.354 17.505 184.064 -1.768 14.516 109.691 317.089 32.496 378.925 -2.216 60.843 201.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1898.200S 2017-06-26T19:12:55.000+02:00 -76.53854 -18.81157 -18.81117 -18.80936 -18.78793 -18.78315 -18.76302 -18.72269 -14.06023 -14.02912 -13.98558 -10.01527 -10.00458 -10.00003 -9.98390 -9.97762 -9.96825 -9.96679 -9.92278 -9.91950 -6.50701 -4.72354 -4.72333 -4.72267 -1.00579 -0.98042 -0.95560 -0.95090 -0.94984 -0.94400 -0.89723 -0.89169 -0.87013 -0.80728 -0.73730 -0.73316 -0.70545 -0.64759 -0.61037 -0.59973 -0.58988 -0.56952 -0.54419 -0.52101 -0.51446 -0.50331 -0.48854 -0.47972 -0.47597 -0.46355 -0.45116 -0.44039 -0.41515 -0.41241 -0.40299 -0.40093 -0.39005 -0.38395 -0.37685 -0.36890 -0.36540 -0.34994 -0.34512 -0.33672 -0.32998 -0.32478 -0.30976 -0.30651 -0.30414 -0.29639 -0.29075 -0.27335 -0.25986 -0.25402 -0.24644 -0.23861 -0.21684 -0.21556 -0.20398 -0.20060 -0.07420 -0.06805 -0.02843 -0.00234 0.00264 0.02082 0.04022 0.04605 0.04984 0.06719 0.06985 0.07041 0.07490 0.07996 0.09221 0.09396 0.09924 0.10398 0.11249 0.12181 0.12604 0.13249 0.14509 0.14934 0.16384 0.17158 0.17665 0.18141 0.19156 0.20588 0.21991 0.23054 0.23128 0.23948 0.24642 0.25799 0.27757 0.27836 0.29152 0.30231 0.30942 0.31963 0.32112 0.33775 0.34308 0.34520 0.35854 0.36097 0.36460 0.37129 0.38391 0.39704 0.39872 0.40088 0.40955 0.41229 0.41763 0.42477 0.42930 0.44108 0.44657 0.46398 0.47320 0.49311 0.50950 0.51750 0.52071 0.52808 0.54354 0.55269 0.55760 0.58583 0.60441 0.61027 0.61253 0.63797 0.64560 0.66076 0.66939 0.69057 0.69579 0.71387 0.72932 0.73410 0.75715 0.77429 0.78243 0.78974 0.79622 0.81354 0.81971 0.82507 0.84057 0.84872 0.85732 0.86572 0.88845 0.90508 0.91903 0.92320 0.94163 0.95693 0.96545 0.97373 0.98580 0.98755 1.00179 1.01040 1.01251 1.03503 1.05745 1.09678 1.09782 1.13660 1.14195 1.17254 1.19386 1.22506 1.24640 1.27732 1.31802 1.33992 1.35482 1.42202 1.46760 1.47041 1.50673 1.53563 1.70172 1.70636 1.75214 1.84686 4.57008 4.59298 4.68028 6.12741 22.31623 22.42527 22.44277 22.50774 22.51141 22.55436 22.60503 22.63768 22.68178 31.45813 31.48118 31.55317 41.36050 41.41183 41.46179 41.48900 41.53086 41.56348 41.58534 166.46950 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 30 31 32 33 34 P O O O O O O O N N N C C C C C C C C C H H H H H H H H H H H H H H 1.387159 -0.299986 -0.451925 -0.529471 -0.276553 -0.674872 -0.681705 -0.583912 -0.212268 -0.049091 -0.623472 -0.154314 -0.016950 -0.543363 0.017105 -0.283807 -0.085754 0.055715 -0.348450 0.187086 0.237934 0.241403 0.300497 0.238238 0.281559 0.270394 0.255795 0.354115 0.298151 0.232366 0.317539 0.339361 0.397504 0.403972 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 17 18 19 20 P O O O O O O O N N N C C C C C C C C C 1.387159 -0.299986 -0.097810 -0.529471 -0.276553 -0.277368 -0.277733 -0.583912 -0.212268 -0.049091 0.033429 0.083620 0.224453 -0.004628 0.298664 0.242381 0.212397 0.055715 -0.116083 0.187086 0.00000 -5.98816481e-03 -2.96007412e-01 -5.62036298e-01 2.08353998e+02 1.75048097e+01 1.84063701e+02 -1.76754116e+00 1.45160384e+01 1.09691311e+02 -5.5819 -0.0022 -0.0010 0.0012 3.4049 6.1979 7.2324 17.6064 27.0465 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8630 17.4587 27.0173 47.8851 54.0639 80.9922 92.6299 120.2672 141.3893 150.7853 181.5358 189.9577 207.3540 213.4353 236.1429 256.5145 284.2401 301.2037 324.8858 343.6522 347.1530 358.2916 373.3549 383.2472 406.5557 425.3996 432.2393 450.5479 514.3356 529.4054 562.6572 566.6994 591.1126 632.1774 641.9439 695.9648 723.0448 727.6996 734.0940 746.4934 766.3971 777.7258 798.3933 810.6189 847.6526 913.9974 923.6324 925.8141 952.6645 971.8087 978.9660 1005.6686 1014.7916 1016.3664 1034.8512 1048.0514 1063.3887 1085.4708 1090.9556 1123.9089 1151.9890 1173.4690 1178.4311 1203.3382 1205.3563 1251.6890 1258.1732 1270.9470 1294.5467 1310.8860 1317.9404 1335.2654 1359.9555 1377.3964 1383.1808 1451.3310 1462.3264 1472.9726 1504.9072 1586.3900 1627.2315 1638.2488 2990.4865 3006.5297 3029.2070 3035.4963 3049.8263 3111.6211 3116.7012 3171.7551 3192.3415 3542.4343 3580.5175 3594.8055 3611.9570 3700.4124 6.8553 7.0839 7.2005 5.5758 5.7707 5.5948 6.1778 4.5311 4.1059 2.5285 2.3229 5.3477 5.5562 5.3795 3.4718 4.6657 1.1536 2.8584 4.1738 5.3056 4.7671 2.6337 3.1807 3.1990 4.6175 3.0276 1.1759 3.0870 4.0670 4.1148 7.1344 1.2272 5.8256 7.4056 4.9713 3.0435 9.0190 8.6946 7.4639 6.3683 5.9569 1.7697 3.7824 4.6239 3.2924 3.1285 4.0691 2.3083 4.6367 1.3105 1.9977 1.3118 2.2298 1.2492 2.7196 2.7447 2.3266 2.7235 6.6341 2.2005 1.3246 1.8746 1.3949 1.1316 4.2185 1.3176 1.3123 1.4123 1.4343 1.3469 1.2469 1.6737 1.4753 1.6741 1.8096 1.0885 1.1279 4.2206 4.7772 2.5950 1.9040 7.8498 1.0843 1.0842 1.0695 1.0577 1.0857 1.1003 1.1082 1.0888 1.1000 1.0452 1.0664 1.0662 1.0664 1.1045 0.0002 0.0013 0.0031 0.0075 0.0099 0.0216 0.0312 0.0386 0.0484 0.0339 0.0451 0.1137 0.1408 0.1444 0.1141 0.1809 0.0549 0.1528 0.2596 0.3692 0.3385 0.1992 0.2612 0.2768 0.4497 0.3228 0.1294 0.3692 0.6339 0.6795 1.3308 0.2322 1.1993 1.7438 1.2070 0.8686 2.7780 2.7127 2.3699 2.0909 2.0615 0.6307 1.4205 1.7902 1.3938 1.5399 2.0452 1.1657 2.4793 0.7292 1.1280 0.7817 1.3529 0.7603 1.7160 1.7763 1.5501 1.8907 4.6520 1.6377 1.0357 1.5209 1.1413 0.9654 3.6111 1.2162 1.2239 1.3441 1.4162 1.3636 1.2761 1.7581 1.6076 1.8714 2.0398 1.3509 1.4210 5.3953 6.3745 3.8477 2.9704 12.4128 5.7131 5.7739 5.7823 5.7419 5.9500 6.2766 6.3422 6.4536 6.6049 7.7279 8.0551 8.1179 8.1971 8.9111 2.4667 1.4232 6.5758 3.8512 4.8894 1.8112 1.7127 11.5871 15.2577 43.3849 31.9184 7.3131 9.9168 13.7534 31.2320 15.4578 143.2411 22.4722 30.2178 36.6492 11.0275 80.2628 28.1680 117.9095 18.0963 1.3406 156.8249 8.2675 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