Gaussian 09 GINC-KIMIK2073 CBGUSER 000256461 EM64L-G09RevD.01 24-Feb-2018 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 264.1940999999998 0 1 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-656.inp" -scrdir="/scratch/" chk=000256461.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 000256461 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 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 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 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 14 14 14 15 15 16 18 18 19 19 20 20 21 13 17 5 17 25 13 17 31 6 13 14 10 15 8 9 10 11 16 12 22 23 24 12 18 19 26 27 28 16 29 30 20 32 21 33 21 34 35 1.2027 1.2064 1.4938 1.4045 1.0086 1.4176 1.4417 1.0163 1.5208 1.5731 1.5264 1.4142 1.3961 1.4319 1.5109 1.3809 1.4685 1.385 1.5116 1.1067 1.1077 1.0929 1.4301 1.3872 1.3844 1.1005 1.0979 1.0982 1.4076 1.0888 1.0879 1.4063 1.0872 1.4075 1.0867 1.3951 1.0888 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 5 5 17 13 13 17 3 3 3 6 6 13 5 5 10 8 8 9 7 7 11 7 7 7 12 12 22 6 6 7 8 8 12 9 9 11 1 1 4 5 5 5 26 26 27 6 6 16 8 8 15 2 2 3 11 11 20 12 12 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 25 25 17 31 31 6 13 14 13 14 14 10 15 15 9 10 10 11 16 16 12 22 23 22 23 23 7 24 24 12 18 18 11 19 19 4 5 5 26 27 28 27 28 28 16 29 29 15 30 30 3 4 4 20 32 32 21 33 33 21 34 34 20 35 35 113.4831 122.4492 123.9598 112.4912 124.8232 122.6838 113.0987 101.3668 110.797 110.5034 110.9996 109.6692 117.8062 121.7282 120.4415 110.197 120.8462 128.9566 108.2864 120.2363 131.4771 102.9894 111.965 111.7243 111.9533 111.8502 106.4896 118.6814 120.4391 120.8732 108.234 131.1756 120.5903 110.2928 129.0133 120.6938 124.4466 128.9825 106.5635 111.0407 112.3208 111.4483 107.3583 106.9194 107.4859 120.9883 120.947 118.0631 118.806 121.0581 120.1358 127.8484 126.0719 106.0782 118.4329 121.0754 120.4918 118.3585 121.3073 120.3341 120.8805 119.296 119.8235 121.0439 119.1723 119.7838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 17 17 17 25 25 25 5 5 25 25 17 17 31 31 13 13 31 31 3 3 13 13 14 14 3 3 6 6 14 14 3 3 3 6 6 6 13 13 13 5 5 15 15 5 5 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 16 16 7 7 11 11 7 7 22 22 23 23 8 8 18 18 8 8 12 12 9 9 11 11 6 6 29 29 11 11 32 32 12 12 33 33 18 18 34 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 17 17 17 17 13 13 13 13 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 21 6 13 14 6 13 14 2 4 2 4 1 5 1 5 2 3 2 3 10 15 10 15 10 15 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 7 24 7 24 16 29 16 29 11 16 11 16 12 22 23 12 22 23 6 24 6 24 12 18 12 18 15 30 15 30 11 19 11 19 11 19 9 19 9 19 20 32 20 32 21 33 21 33 8 30 8 30 21 34 21 34 20 35 20 35 19 35 19 35 -117.1447 1.1594 117.4934 66.4933 -175.2026 -58.8685 179.8269 -0.6019 -3.8745 175.6967 -178.0464 1.0389 2.4257 -178.489 179.2587 -0.3224 -1.2018 179.2171 161.4131 -20.3665 48.5673 -133.2123 -73.3343 104.8861 177.7605 -1.269 -62.0802 118.8902 60.6016 -118.428 -169.7496 -49.5189 71.1628 63.7161 -176.0532 -55.3715 -58.671 61.5597 -177.7586 178.3474 -2.5535 0.1031 179.2022 -178.2494 2.2277 -0.0753 -179.5982 0.1737 -179.6912 -179.9512 0.1839 -0.1914 -120.6378 120.0116 179.9465 59.5001 -59.8505 -0.156 -179.251 179.6933 0.5983 -0.0796 179.9445 179.7646 -0.2112 -0.1506 179.7213 -179.9794 -0.1075 0.1416 -179.9007 120.5959 -59.4463 -119.9749 59.9829 -0.0446 179.9936 179.9343 -0.0276 -179.9955 0.051 0.0312 -179.9223 -179.9469 0.0017 0.007 179.9557 0.0993 -179.7739 179.6356 -0.2376 -0.0155 -179.9784 179.9382 -0.0247 0.0088 179.9762 -179.9404 0.027 -0.0046 -179.9719 179.9581 -0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10303 LenP2D= 33642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.13D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00416 0.00535 0.00854 0.00896 0.01270 0.01303 0.01325 0.01435 0.01511 0.01583 0.01712 0.01817 0.01995 0.02045 0.02065 0.02082 0.02085 0.02126 0.02137 0.02164 0.02170 0.02178 0.02185 0.02667 0.04397 0.04877 0.05019 0.05673 0.05706 0.07031 0.07107 0.08518 0.08654 0.09314 0.13095 0.14683 0.15676 0.15951 0.15980 0.15995 0.16000 0.16000 0.16001 0.16003 0.16013 0.16055 0.16159 0.18607 0.22000 0.22451 0.22606 0.23309 0.23507 0.23815 0.24522 0.24645 0.24842 0.24998 0.25013 0.25574 0.28617 0.30210 0.30482 0.30699 0.30992 0.31758 0.32846 0.32947 0.33772 0.33907 0.33978 0.34623 0.34897 0.34962 0.35063 0.35107 0.35160 0.35189 0.35396 0.36205 0.37707 0.38643 0.40551 0.41542 0.41664 0.43007 0.43413 0.44115 0.45034 0.45390 0.45833 0.46300 0.46840 0.47079 0.48036 0.50794 0.86017 1.01757 RFO step: Lambda=-2.98337171D-07. 1 2 3 0.00206014 0.00000194 0.00000000 0.00000111 0.00000036 0.00000036 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 R36 R37 R38 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 A61 A62 A63 A64 A65 A66 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.36626 2.36705 2.79018 2.62226 1.92400 2.63623 2.70964 1.92808 2.91699 2.96555 2.93348 2.68869 2.68103 2.70070 2.88032 2.64964 2.78742 2.66544 2.88179 2.09329 2.09351 2.06906 2.70060 2.66960 2.65654 2.08207 2.08617 2.08676 2.67108 2.06858 2.07034 2.67218 2.07094 2.67942 2.07140 2.67914 2.07068 2.07072 1.99783 2.16422 2.11639 1.97857 2.17658 2.12732 1.97507 1.76067 1.94103 1.91469 1.95402 1.90815 2.08358 2.11262 2.08690 1.91880 2.10953 2.25484 1.89616 2.09310 2.29385 1.79623 1.95511 1.94907 1.95381 1.95342 1.85867 2.08351 2.09580 2.10337 1.89338 2.28541 2.10440 1.92017 2.26079 2.10223 2.22222 2.20825 1.85266 1.92557 1.92664 1.92160 1.89150 1.89366 1.90420 2.11444 2.08401 2.08460 2.07864 2.11202 2.09250 2.25083 2.19869 1.83362 2.07311 2.11130 2.09878 2.07629 2.10959 2.09730 2.10541 2.09127 2.08650 2.10493 2.09090 2.08736 -2.02066 0.02324 2.04534 1.22458 -3.01470 -0.99260 -3.12611 0.00584 -0.08503 3.04692 -3.07863 0.05263 0.02271 -3.12922 3.09409 -0.03823 -0.00853 -3.14085 3.13057 0.00306 1.17940 -1.94811 -0.94229 2.21339 3.08760 -0.04377 -1.10778 2.04404 1.04120 -2.09017 -2.97705 -0.88690 1.21651 1.07749 -3.11554 -1.01213 -1.04795 1.04220 -3.13758 3.13766 -0.03768 -0.01781 3.09004 -3.13301 0.02616 0.02269 -3.10132 0.00828 -3.12206 -3.13974 0.01311 -0.00786 -2.10960 2.09039 3.14085 1.03911 -1.04409 0.00019 -3.10752 3.13398 0.02628 -0.00518 3.13756 3.12340 -0.01704 -0.00842 3.12512 -3.13579 -0.00225 0.00464 -3.13849 2.10726 -1.03587 -2.09061 1.04944 0.00006 -3.14016 3.14064 0.00042 3.14029 -0.00093 -0.00004 -3.14126 -3.14046 0.00045 -0.00054 3.14037 -0.00942 3.14013 3.11459 -0.01904 -0.00021 -3.14159 3.14101 -0.00036 0.00030 3.14158 -3.14062 0.00067 0.00008 -3.14120 3.14146 0.00017 0.00009 0.00027 0.00001 -0.00006 -0.00001 -0.00002 -0.00008 0.00000 0.00005 0.00005 -0.00003 -0.00005 0.00010 -0.00004 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00006 0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00006 0.00000 -0.00003 0.00008 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00002 0.00000 0.00003 0.00005 -0.00004 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 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 -0.00001 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 -0.00001 -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 0.00017 0.00009 -0.00004 -0.00004 -0.00002 -0.00009 -0.00002 -0.00001 0.00006 -0.00015 0.00018 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00018 -0.00016 -0.00006 -0.00001 0.00006 0.00016 0.00001 0.00008 0.00025 -0.00048 0.00004 -0.00008 0.00004 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00012 0.00016 0.00000 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-0.00001 -0.00012 0.00013 -0.00003 -0.00011 0.00014 0.00063 0.00043 0.00010 -0.00186 -0.00206 -0.00239 -0.00074 -0.00062 0.00166 0.00178 -0.00035 -0.00031 0.00036 0.00039 0.00068 0.00057 0.00002 -0.00010 -0.00012 -0.00026 -0.00001 -0.00015 0.00064 0.00050 -0.00002 -0.00005 0.00026 0.00023 -0.00021 -0.00024 0.00166 0.00149 0.00159 0.00088 0.00071 0.00082 0.00147 0.00130 0.00141 -0.00010 0.00053 0.00004 0.00067 0.00015 0.00020 0.00001 0.00006 -0.00024 -0.00016 -0.00005 0.00003 0.00017 0.00016 0.00018 -0.00005 -0.00006 -0.00004 -0.00006 -0.00069 0.00018 -0.00045 0.00022 0.00015 0.00013 0.00006 0.00002 0.00009 0.00012 0.00019 -0.00003 -0.00011 -0.00002 -0.00011 -0.00005 -0.00014 -0.00012 -0.00004 -0.00006 0.00002 0.00008 0.00004 0.00001 -0.00003 0.00005 0.00003 -0.00004 -0.00007 -0.00004 -0.00011 -0.00008 -0.00015 -0.00002 -0.00004 0.00003 0.00000 0.00003 0.00006 0.00006 0.00008 0.00000 -0.00003 0.00002 -0.00001 0.00015 0.00030 0.00000 -0.00014 -0.00003 -0.00008 -0.00024 0.00000 0.00020 0.00016 -0.00001 -0.00011 0.00018 -0.00012 0.00003 0.00006 -0.00006 0.00011 0.00003 0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00001 0.00006 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00010 0.00013 -0.00002 0.00010 -0.00036 0.00028 0.00056 -0.00014 0.00044 0.00001 -0.00055 -0.00030 0.00000 0.00019 -0.00018 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00003 0.00015 -0.00028 0.00015 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00008 0.00010 -0.00003 -0.00031 -0.00001 0.00012 0.00011 0.00001 0.00008 0.00006 0.00041 -0.00047 0.00003 0.00010 -0.00013 -0.00002 0.00003 -0.00001 0.00001 0.00009 -0.00010 0.00004 0.00008 -0.00012 -0.00001 -0.00010 0.00011 -0.00003 -0.00010 0.00013 0.00022 0.00039 0.00015 -0.00205 -0.00188 -0.00213 -0.00065 -0.00066 0.00157 0.00156 0.00004 -0.00044 0.00046 -0.00003 0.00067 0.00068 0.00028 0.00029 -0.00243 -0.00337 -0.00258 -0.00351 -0.00183 -0.00277 -0.00044 0.00004 0.00014 0.00061 -0.00074 -0.00026 0.00099 0.00091 0.00109 0.00032 0.00024 0.00042 0.00088 0.00081 0.00098 -0.00083 -0.00033 0.00010 0.00059 0.00091 0.00125 -0.00003 0.00031 -0.00028 -0.00013 -0.00003 0.00012 0.00019 0.00018 0.00021 -0.00008 -0.00009 -0.00007 -0.00015 -0.00064 0.00016 -0.00033 0.00026 0.00018 0.00008 0.00000 -0.00005 0.00002 0.00015 0.00021 -0.00003 -0.00014 -0.00005 -0.00015 -0.00006 -0.00016 -0.00013 -0.00004 -0.00007 0.00003 0.00008 0.00004 0.00000 -0.00004 0.00007 0.00005 -0.00004 -0.00007 0.00000 -0.00006 -0.00033 -0.00039 -0.00001 -0.00003 0.00003 0.00001 0.00003 0.00006 0.00006 0.00009 -0.00001 -0.00003 0.00002 -0.00001 2.36641 2.36736 2.79018 2.62213 1.92397 2.63615 2.70940 1.92808 2.91718 2.96571 2.93347 2.68858 2.68121 2.70059 2.88035 2.64970 2.78736 2.66554 2.88182 2.09332 2.09349 2.06912 2.70058 2.66962 2.65653 2.08214 2.08619 2.08676 2.67106 2.06856 2.07035 2.67219 2.07095 2.67944 2.07142 2.67914 2.07068 2.07072 1.99793 2.16435 2.11637 1.97867 2.17622 2.12759 1.97563 1.76052 1.94147 1.91470 1.95347 1.90785 2.08359 2.11281 2.08672 1.91880 2.10954 2.25482 1.89620 2.09303 2.29388 1.79621 1.95510 1.94910 1.95384 1.95344 1.85864 2.08366 2.09552 2.10352 1.89338 2.28540 2.10441 1.92016 2.26083 2.10220 2.22215 2.20835 1.85263 1.92526 1.92663 1.92172 1.89161 1.89368 1.90428 2.11450 2.08442 2.08413 2.07868 2.11212 2.09236 2.25082 2.19872 1.83361 2.07312 2.11138 2.09868 2.07634 2.10967 2.09717 2.10541 2.09117 2.08661 2.10490 2.09080 2.08749 -2.02044 0.02363 2.04548 1.22253 -3.01658 -0.99473 -3.12675 0.00518 -0.08346 3.04847 -3.07859 0.05219 0.02316 -3.12924 3.09476 -0.03756 -0.00825 -3.14056 3.12814 -0.00031 1.17683 -1.95162 -0.94412 2.21062 3.08717 -0.04373 -1.10764 2.04465 1.04046 -2.09043 -2.97606 -0.88598 1.21760 1.07781 -3.11529 -1.01171 -1.04707 1.04301 -3.13660 3.13683 -0.03801 -0.01771 3.09064 -3.13210 0.02741 0.02267 -3.10101 0.00800 -3.12218 -3.13977 0.01323 -0.00767 -2.10942 2.09059 3.14076 1.03902 -1.04416 0.00004 -3.10815 3.13414 0.02595 -0.00493 3.13774 3.12348 -0.01704 -0.00846 3.12514 -3.13564 -0.00204 0.00461 -3.13862 2.10721 -1.03602 -2.09067 1.04928 -0.00008 -3.14020 3.14058 0.00045 3.14037 -0.00089 -0.00004 -3.14130 -3.14039 0.00049 -0.00058 3.14030 -0.00942 3.14007 3.11426 -0.01943 -0.00022 3.14156 3.14105 -0.00036 0.00033 -3.14155 -3.14056 0.00075 0.00008 -3.14124 3.14148 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000029 0.009419 0.002060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.477998e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 14 14 14 15 15 16 18 18 19 19 20 20 21 13 17 5 17 25 13 17 31 6 13 14 10 15 8 9 10 11 16 12 22 23 24 12 18 19 26 27 28 16 29 30 20 32 21 33 21 34 35 1.2522 1.2526 1.4765 1.3876 1.0181 1.395 1.4339 1.0203 1.5436 1.5693 1.5523 1.4228 1.4187 1.4292 1.5242 1.4021 1.475 1.4105 1.525 1.1077 1.1078 1.0949 1.4291 1.4127 1.4058 1.1018 1.104 1.1043 1.4135 1.0946 1.0956 1.4141 1.0959 1.4179 1.0961 1.4177 1.0958 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 A64 A65 A66 5 5 17 13 13 17 3 3 3 6 6 13 5 5 10 8 8 9 7 7 11 7 7 7 12 12 22 6 6 7 8 8 12 9 9 11 1 1 4 5 5 5 26 26 27 6 6 16 8 8 15 2 2 3 11 11 20 12 12 21 18 18 21 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 17 25 25 17 31 31 6 13 14 13 14 14 10 15 15 9 10 10 11 16 16 12 22 23 22 23 23 7 24 24 12 18 18 11 19 19 4 5 5 26 27 28 27 28 28 16 29 29 15 30 30 3 4 4 20 32 32 21 33 33 21 34 34 20 35 35 114.467 124.0008 121.2604 113.3638 124.7087 121.8862 113.1629 100.8788 111.213 109.7036 111.9569 109.3288 119.3805 121.0442 119.5704 109.9391 120.8672 129.1925 108.642 119.9259 131.4282 102.9166 112.0194 111.6736 111.9453 111.923 106.4941 119.3766 120.0805 120.5143 108.4824 130.9441 120.5734 110.0177 129.5335 120.4487 127.324 126.5236 106.1495 110.3272 110.3885 110.0997 108.375 108.499 109.1024 121.1486 119.4049 119.4389 119.0975 121.0097 119.8912 128.9632 125.9756 105.0587 118.7802 120.9684 120.2514 118.9629 120.8708 120.1663 120.6313 119.8211 119.5477 120.6035 119.7997 119.5968 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 17 17 17 25 25 25 5 5 25 25 17 17 31 31 13 13 31 31 3 3 13 13 14 14 3 3 6 6 14 14 3 3 3 6 6 6 13 13 13 5 5 15 15 5 5 10 10 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 16 16 7 7 11 11 7 7 22 22 23 23 8 8 18 18 8 8 12 12 9 9 11 11 6 6 29 29 11 11 32 32 12 12 33 33 18 18 34 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 17 17 17 17 13 13 13 13 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 15 15 15 15 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 12 12 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 21 21 21 6 13 14 6 13 14 2 4 2 4 1 5 1 5 2 3 2 3 10 15 10 15 10 15 1 4 1 4 1 4 26 27 28 26 27 28 26 27 28 7 24 7 24 16 29 16 29 11 16 11 16 12 22 23 12 22 23 6 24 6 24 12 18 12 18 15 30 15 30 11 19 11 19 11 19 9 19 9 19 20 32 20 32 21 33 21 33 8 30 8 30 21 34 21 34 20 35 20 35 19 35 19 -115.7753 1.3314 117.1892 70.1635 -172.7298 -56.872 -179.1126 0.3344 -4.8717 174.5754 -176.3927 3.0155 1.301 -179.2908 177.2782 -2.1906 -0.489 -179.9577 179.3683 0.1753 67.5748 -111.6183 -53.989 126.8179 176.9066 -2.5078 -63.471 117.1147 59.6564 -119.758 -170.5724 -50.8154 69.7007 61.7359 -178.5072 -57.9911 -60.0432 59.7138 -179.7701 179.7745 -2.1586 -1.0204 177.0465 -179.5083 1.4988 1.3002 -177.6928 0.4745 -178.8807 -179.8938 0.7511 -0.4506 -120.871 119.7703 179.9572 59.5369 -59.8219 0.0107 -178.0476 179.564 1.5058 -0.297 179.7688 178.9576 -0.9765 -0.4822 179.0563 -179.6673 -0.1287 0.2657 -179.8222 120.7369 -59.351 -119.7834 60.1287 0.0033 -179.918 179.9455 0.0242 179.9251 -0.0535 -0.0023 -179.9809 -179.9353 0.0256 -0.0311 179.9298 -0.5398 179.9164 178.4528 -1.091 -0.0119 180.0004 179.9668 -0.0209 0.0169 -180.0007 -179.9443 0.0381 0.0047 -179.9777 179.9925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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0.35871 1.13243 0.85926 0.97379 0.81795 1.07610 1.10559 1.23711 0.29302 0.29411 0.40407 1.15911 0.83121 0.81332 0.74120 1.06210 1.04559 1.01562 0.28526 0.25554 0.22968 1.15919 0.83109 0.82978 0.72296 1.06449 1.02459 1.02402 0.29283 0.21397 0.26670 1.17436 0.81380 0.72633 0.62551 0.87085 0.80899 0.88871 0.01675 0.00810 0.06831 1.17434 0.81386 0.75264 0.38251 0.88182 0.91465 0.81288 -0.20153 -0.23208 0.15468 1.17436 0.81364 0.75329 0.43165 0.93374 0.88498 0.77963 -0.10217 -0.11174 0.16134 1.17433 0.81368 0.75554 0.44499 0.91679 0.90759 0.79985 -0.05426 -0.11097 0.16170 1.17418 0.81412 0.72023 0.68779 0.86781 0.91782 0.92889 0.18800 0.16955 0.23974 1.17428 0.81383 0.74300 0.60785 0.93075 0.92877 0.79565 0.10043 0.26233 0.22175 1.17432 0.81370 0.75512 0.42843 0.91377 0.91014 0.80105 -0.05554 -0.09107 0.17021 1.17437 0.81373 0.75577 0.39892 0.92912 0.88211 0.78527 -0.09066 -0.10220 0.15397 1.17453 0.81397 0.79103 0.24340 0.79159 0.83237 0.86949 0.10303 0.07496 0.12526 1.17422 0.81423 0.72709 0.69526 0.94014 0.90403 0.88254 0.22744 0.18554 0.16338 1.17434 0.81399 0.74768 0.55562 0.92932 0.90847 0.79632 0.13766 0.14124 0.25122 1.17431 0.81398 0.74772 0.54537 0.92130 0.92493 0.79466 0.09926 0.17522 0.22341 1.17445 0.81442 0.79082 0.11221 0.83840 0.84057 0.83689 0.11687 0.12029 0.19161 1.17432 0.81401 0.74992 0.53938 0.92367 0.92211 0.79379 0.07178 0.18377 0.23597 1.17432 0.81400 0.74886 0.56001 0.92874 0.91926 0.79496 0.05621 0.20618 0.23676 1.17438 0.81411 0.75514 0.51280 0.92526 0.91072 0.78450 0.05871 0.09515 0.21123 1.17439 0.81412 0.75611 0.50928 0.93956 0.89681 0.78293 0.15340 0.00175 0.20921 0.50572 0.24729 0.50467 0.24527 0.51171 0.19652 0.49359 0.18561 0.50919 0.24002 0.51141 0.24745 0.51097 0.25564 0.52015 0.25319 0.51948 0.23423 0.48419 0.17056 0.52026 0.23518 0.52042 0.23058 0.51923 0.25042 0.51910 0.25127 2.1958 0.8658 2.0542 3.1290 -125.8179 -120.7942 -118.3878 -7.3767 -7.7726 -4.4156 -4.1513 0.8724 3.2789 -7.3767 -7.7726 -4.4156 159.6144 -46.5437 9.0912 54.3982 52.9618 12.1994 -37.6339 -15.2740 31.2341 -5.8858 -8678.7237 -1151.5954 -572.3619 -315.7044 -205.8933 128.1473 104.9428 -64.6103 108.4857 -1688.2461 -1456.4886 -303.4219 -98.0735 -97.4003 60.6373 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 0 264.1940999999998 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715310 0.000000 3.571198 2.383380 0.000000 2.373250 2.394817 2.239519 0.000000 2.523812 3.624710 1.476500 2.372059 0.000000 3.139292 4.633477 2.521059 3.438273 1.543603 0.000000 4.419999 6.980376 4.959032 5.535714 3.848876 2.438756 0.000000 5.351993 7.018446 5.143624 5.970229 4.376919 2.833333 1.429151 0.000000 5.329282 8.431380 6.417875 6.811251 5.204384 3.904538 1.524202 2.418960 0.000000 3.203920 5.920956 3.835575 4.348625 2.561644 1.422793 1.402129 2.462639 2.643894 0.000000 6.589953 8.445670 6.616844 7.371126 5.827587 4.287264 2.359219 1.475041 2.420722 3.691967 0.000000 6.588014 9.186302 7.252591 7.799228 6.224216 4.762295 2.384929 2.356816 1.524975 3.766885 1.429097 0.000000 1.252170 3.560244 2.348908 1.395033 1.569301 2.545357 4.443880 5.124742 5.629032 3.162167 6.500687 6.751489 0.000000 3.109421 4.610963 2.499688 3.463556 1.552328 2.565996 4.398124 5.157922 5.545483 3.078157 6.521969 6.716352 2.546577 0.000000 4.332615 4.682201 2.859551 4.082976 2.579586 1.418740 2.810853 2.434430 4.319742 2.455497 3.863822 4.738426 3.584393 3.715203 0.000000 5.316423 5.985012 4.271737 5.351235 3.884627 2.466844 2.458299 1.410488 3.753138 2.852283 2.630307 3.742905 4.776083 4.884685 1.413477 0.000000 3.571344 1.252590 1.387642 1.433878 2.408889 3.497887 5.856299 6.042187 7.279545 4.728110 7.492970 8.125571 2.364030 3.491003 3.789245 5.149516 0.000000 7.860774 9.258997 7.576248 8.423803 6.968731 5.430705 3.745467 2.627267 3.760994 5.026337 1.412691 2.468153 7.683848 7.736923 4.725283 3.334165 8.422056 0.000000 7.852077 10.572084 8.658133 9.157869 7.619107 6.166883 3.771533 3.691072 2.651587 5.130495 2.460632 1.405778 8.099860 8.057697 6.109615 5.026139 9.519167 2.860055 0.000000 8.944488 10.637450 8.931450 9.695481 8.237322 6.693786 4.741895 3.860511 4.329170 6.110045 2.432854 2.820404 8.890739 8.924659 6.097310 4.725244 9.774587 1.414059 2.463156 0.000000 8.942101 11.229087 9.407549 10.021341 8.519373 7.004050 4.753244 4.271173 3.901646 6.154082 2.816613 2.432497 9.073334 9.065691 6.680335 5.417505 10.262891 2.460171 1.417888 1.417737 0.000000 5.683013 8.929083 6.776765 7.294652 5.492922 4.333202 2.194598 3.188270 1.107720 3.014578 3.188234 2.194358 6.022981 5.523547 4.902537 4.455708 7.740546 4.457994 3.020875 4.905705 4.329733 0.000000 5.088429 8.627512 6.764002 6.793632 5.487387 4.324543 2.190374 3.177774 1.107839 3.010812 3.181879 2.194170 5.603472 5.884602 4.882096 4.435868 7.462314 4.452029 3.024905 4.903048 4.331142 1.775156 0.000000 2.745578 6.242372 4.203439 4.398132 2.758022 2.187408 2.173423 3.456957 2.931068 1.094900 4.531083 4.310916 3.048900 2.891670 3.448682 3.946699 4.998357 5.917632 5.572808 6.886073 6.743291 3.057489 3.041151 0.000000 4.535346 2.706755 1.018138 3.211132 2.213129 2.991996 5.349216 5.369524 6.831633 4.341874 6.814375 7.555429 3.339637 2.875901 3.029056 4.372040 2.104389 7.671673 8.949033 9.048332 9.613576 7.133426 7.312702 4.808828 0.000000 2.882366 5.502320 3.444621 3.972244 2.193611 2.833285 4.107747 5.124616 5.019597 2.806266 6.375118 6.334609 2.785120 1.101786 4.164854 5.151029 4.319874 7.684281 7.611565 8.764099 8.734020 4.881690 5.257583 2.261836 3.921444 0.000000 3.376139 4.379981 2.696718 3.407804 2.196018 3.521784 5.467538 6.218957 6.597081 4.114823 7.603480 7.800146 2.784197 1.103956 4.597759 5.857936 3.399262 8.807087 9.139713 10.012102 10.160267 6.559562 6.864763 3.829632 3.056791 1.788716 0.000000 4.141857 5.078512 2.839208 4.329623 2.192557 2.801092 4.472314 5.076689 5.623448 3.342788 6.392960 6.665770 3.513994 1.104267 3.691474 4.756284 4.063997 7.529385 7.983892 8.716376 8.915980 5.503773 6.150219 3.355902 2.834860 1.790365 1.798894 0.000000 4.751907 3.953824 2.454185 3.915928 2.776989 2.176250 3.905184 3.425300 5.412654 3.444660 4.783926 5.768958 3.781829 3.991759 1.094644 2.171888 3.279845 5.467562 7.115894 6.873459 7.585665 5.986508 5.955002 4.349864 2.428319 4.669895 4.690885 3.936964 0.000000 6.278047 6.345162 4.881631 6.046037 4.756282 3.454998 3.459243 2.186777 4.605049 3.947771 2.955639 4.284618 5.653063 5.801884 2.177540 1.095577 5.683122 3.176968 5.413884 4.583965 5.526829 5.329696 5.304328 5.042065 4.842263 6.164032 6.726266 5.596232 2.497542 0.000000 2.739795 2.712674 3.211295 1.020298 3.365141 4.350780 6.287709 6.734618 7.484177 5.148992 8.083215 8.473326 2.146637 4.380212 4.955423 6.150735 2.154672 9.116778 9.795179 10.357228 10.661187 8.013951 7.344352 5.124771 4.141501 4.790480 4.217169 5.298949 4.771532 6.807014 0.000000 8.140380 8.954669 7.422383 8.393107 7.024594 5.533545 4.281296 2.948394 4.608392 5.408431 2.188591 3.466730 7.806932 7.895862 4.579306 3.173170 8.235175 1.095893 3.955937 2.182192 3.452846 5.325565 5.317614 6.398173 7.425715 7.993619 8.928395 7.642780 5.132316 2.663577 9.090279 0.000000 8.129109 11.236103 9.283059 9.659426 8.133831 6.763500 4.324790 4.537334 2.948305 5.582014 3.459828 2.181520 8.520890 8.447232 6.892117 5.922952 10.131650 3.956159 1.096135 3.455231 2.184930 3.066008 3.074268 5.829400 9.628172 7.873577 9.504263 8.421761 7.938453 6.407844 10.264580 5.052025 0.000000 9.931668 11.353128 9.737905 10.553681 9.144215 7.604351 5.775876 4.785717 5.423897 7.120416 3.428694 3.916070 9.823124 9.874728 6.880300 5.474773 10.560893 2.177456 3.450623 1.095755 2.177811 5.985774 5.982818 7.936147 9.798922 9.770795 10.955064 9.626757 7.559485 5.145107 11.204958 2.511078 4.352808 0.000000 9.927520 12.316333 10.498211 11.076950 9.588664 8.081686 5.792044 5.365430 4.817998 7.186672 3.912338 3.426741 10.112827 10.098360 7.776086 6.507567 11.347853 3.447637 2.180690 2.178362 1.095778 5.142958 5.146017 7.716673 10.705543 9.722886 11.192641 9.943509 8.677295 6.578432 11.696376 4.350658 2.513278 2.499304 0.000000 0.8862360 0.1445466 0.1333120 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10280 LenP2D= 33482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.625251098683 -914.500276979636 0.124974119048 -914.892782647722 -0.392505668086 -914.956372571289 -0.063589923567 -915.021099310539 -0.064726739250 -915.027332505089 -0.006233194551 -915.028015211046 -0.000682705957 -915.028082857035 -0.000067645989 -915.028087823305 -0.000004966270 -915.028183477812 -0.000095654506 -915.028189679755 -0.000006201944 -915.028186766931 0.000002912824 -915.028190393121 -0.000003626190 -915.028190471169 -0.000000078048 -915.028190472951 -0.000000001782 -915.028190473045 -0.000000000094 -915.028190473100 -0.000000000055 -915.028190473 17 9.114175739838e+02 -5.209045921623e+03 1.843927035362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.63880486e-01 3.40639258e-01 8.08186099e-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 30 31 32 33 34 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028522767 0.064808468 -0.028056324 -0.048591845 -0.048399359 -0.012248862 0.004413131 0.019993620 -0.018871453 0.013105307 -0.003683407 0.020720649 -0.013852320 -0.011918866 -0.005272660 -0.005208881 0.009185304 -0.005121673 0.010473251 -0.005119206 0.001198334 0.010944191 0.013624090 -0.006759761 -0.000165887 0.004706380 -0.002558583 -0.004800113 0.005861403 0.000327272 -0.010284066 0.013196346 -0.004186784 -0.010263429 -0.002228677 0.002143678 -0.038470956 -0.065638768 0.019986185 -0.000952740 0.012525599 0.009237078 0.001664573 -0.011272468 0.004758318 -0.006422694 -0.009452578 0.004961153 0.045743498 0.042266616 0.016022743 0.005589638 -0.009643856 0.003183035 0.006543552 0.002803148 -0.001863393 0.001521448 -0.012442294 0.004710530 0.011345170 0.007688587 -0.004255711 -0.000085291 0.000796326 0.000032673 -0.000059268 0.000521644 -0.000038791 -0.000801218 0.000593294 -0.000332003 -0.004081606 -0.006534922 0.003994737 0.002159832 0.001318012 -0.001677065 -0.004904335 -0.000311025 -0.002182975 0.002349946 -0.003892578 0.002724946 -0.003917361 -0.002139731 -0.000037922 0.001061686 -0.004735122 0.001805417 -0.001681917 0.000543067 -0.002523324 -0.001120545 -0.005366255 0.002246321 0.001904971 0.005388156 -0.002342515 0.003701591 -0.003057458 0.000795891 0.004619922 0.000016512 -0.000519165 0.065638768 0.015521884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.041260236707 -915.041465182272 -0.000204945565 -915.041464604333 0.000000577939 -915.041465658504 -0.000001054171 -915.041528680530 -0.000063022026 -915.041533848560 -0.000005168030 -915.041531849982 0.000001998579 -915.041534098464 -0.000002248483 -915.041534178533 -0.000000080068 -915.041534179717 -0.000000001184 -915.041534179833 -0.000000000116 -915.041534179827 0.000000000006 -915.041534179816 0.000000000011 -915.041534180 13 9.105748337340e+02 -5.181823976767e+03 1.830779225819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 V V V V V V V V V -18.768298 -18.755958 -14.059080 -14.044623 -10.050342 -10.031855 -9.988600 -9.930159 -9.920048 -9.918302 -9.917428 -9.916048 -9.915132 -9.914748 -9.914203 -9.912420 -9.912234 -9.910564 -9.910370 -9.909946 -9.909839 -0.996264 -0.971106 -0.908338 -0.842599 -0.814572 -0.777472 -0.742931 -0.719887 -0.695255 -0.678818 -0.653495 -0.630324 -0.626834 -0.606123 -0.585753 -0.559470 -0.538182 -0.529706 -0.521916 -0.481395 -0.472455 -0.466710 -0.458746 -0.436166 -0.427981 -0.413936 -0.405847 -0.400707 -0.398693 -0.389343 -0.386720 -0.379670 -0.374227 -0.372381 -0.365084 -0.361964 -0.351327 -0.345932 -0.330968 -0.322604 -0.319158 -0.317214 -0.298963 -0.297118 -0.261132 -0.257179 -0.247125 -0.237892 -0.233086 -0.225888 -0.223606 -0.200410 -0.074657 -0.060308 -0.050439 -0.034099 -0.009435 0.002245 0.039809 0.062134 0.071587 0.077173 0.085675 0.092398 0.096225 0.101351 0.113939 0.119399 0.125060 0.125550 0.128745 0.136325 0.141663 0.150529 0.156977 0.164188 0.169346 0.172176 0.182244 0.187623 0.194507 0.200567 0.207618 0.213770 0.216648 0.220309 0.223139 0.233708 0.248251 0.250680 0.258311 0.263187 0.267075 0.268880 0.279363 0.292405 0.293485 0.295450 0.306308 0.320722 0.327063 0.330297 0.335895 0.337380 0.347478 0.351216 0.353465 0.359697 0.362518 0.364385 0.372066 0.377196 0.380989 0.387143 0.394004 0.403073 0.406945 0.413092 0.415418 0.421311 0.427377 0.438061 0.447411 0.454103 0.457344 0.468557 0.478061 0.487213 0.498259 0.503932 0.511966 0.519519 0.522041 0.535356 0.543554 0.554973 0.563594 0.578105 0.587730 0.603467 0.607519 0.611663 0.620576 0.635669 0.652222 0.663705 0.694521 0.703345 0.708863 0.735521 0.738757 0.770614 0.779532 0.780352 0.784905 0.793430 0.825132 0.827016 0.847139 0.851266 0.870490 0.892944 0.907851 0.915289 0.923409 0.934640 0.947766 0.958440 0.973982 0.979788 0.999281 1.008420 1.022203 1.062022 1.071272 1.097361 1.109611 1.128743 1.142287 1.150954 1.168878 1.181846 1.191289 1.199871 1.213960 1.231165 1.253305 1.296677 1.386795 1.418065 1.436591 1.460463 1.471853 1.519357 1.630051 1.699321 22.273848 22.374129 22.433644 22.465936 22.533604 22.570916 22.581417 22.609837 22.618772 22.644483 22.663157 22.683253 22.704280 22.735906 22.758414 22.792255 22.819037 31.437451 31.505355 41.523197 41.539473 29.117083 29.117689 22.043442 22.044634 15.959178 15.956459 15.958369 15.954700 15.952492 15.952155 15.953210 15.952260 15.954589 15.955506 15.954444 15.952764 15.955892 15.954815 15.955548 15.955804 15.955506 2.234687 2.630111 2.271869 2.041884 1.472688 1.531693 1.577570 1.547841 1.604284 1.640282 1.621155 1.566238 1.561492 1.684202 1.622228 1.559775 1.527921 1.471288 1.457413 1.472784 1.420294 1.417287 1.219171 1.359727 1.348838 1.446181 0.932744 1.334014 1.325259 2.070338 1.370570 1.925763 1.570055 1.455250 1.446749 1.496246 1.368984 1.545825 1.005386 1.542891 1.028971 1.435118 1.476834 1.455218 1.372074 2.045163 2.172171 2.013166 1.201848 2.075934 1.441677 1.313726 1.716476 1.942102 1.354344 1.471458 1.705350 2.195653 1.472193 1.482000 1.439826 1.302575 1.495479 1.314934 1.403527 1.191658 1.245314 1.224746 1.214236 1.211361 1.560525 1.843529 1.327675 1.445806 1.314416 1.592233 1.270022 1.332236 1.237141 1.594047 1.588556 1.213018 1.209598 1.602121 1.663744 1.426889 1.321156 1.257713 2.158558 1.374118 1.351221 1.449882 1.589473 1.517538 1.704972 1.626113 1.405736 1.311193 1.733116 1.568771 1.692653 1.565840 1.744193 1.403098 1.813821 1.791969 1.675453 2.372902 1.772006 1.982001 2.174540 2.055756 1.752729 2.309930 1.851261 1.747935 2.313016 2.063035 1.679174 1.666764 2.010311 2.514643 2.195299 1.858670 2.260923 2.474232 2.386909 2.016015 2.477518 1.852792 1.886715 2.163276 1.910313 2.041767 2.152369 2.100325 2.056214 1.925736 2.244151 2.309708 2.871901 2.310676 2.261742 3.065154 2.297522 2.931104 2.233896 2.566415 2.504781 2.660032 2.317824 2.481209 2.585376 2.654063 2.623225 2.606015 2.425940 2.725290 2.609563 2.678611 2.742943 2.818257 2.817967 2.847450 3.028102 2.925150 2.791435 2.783150 2.878860 2.916038 2.797331 2.982774 2.942019 2.872776 2.857223 2.613563 2.639507 2.875523 2.740991 2.627453 2.783407 3.010772 2.909050 2.875295 2.717414 2.948309 2.910119 2.807533 3.209579 2.978572 3.079349 3.600407 3.163859 3.482496 5.109897 5.180783 57.410593 57.396639 57.403801 57.401635 57.412060 57.409612 57.404661 57.402144 57.408117 57.414826 57.400455 57.396214 57.389106 57.393914 57.402567 57.387262 57.383540 80.073020 80.076120 105.846752 105.842562 9.105748337340D+02 PT4010.800S 2018-02-24T05:20:26.000+01:00 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 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.180628 -0.193425 -0.438633 -0.429625 -0.001695 0.546237 0.281275 0.190770 -0.708130 -0.578638 0.179867 0.299590 0.180376 -0.713869 -0.455857 -0.420161 0.163465 -0.408729 -0.439308 -0.241994 -0.237566 0.246989 0.250059 0.291774 0.320799 0.250791 0.241144 0.233386 0.226656 0.246291 0.345240 0.244565 0.249002 0.230349 0.229632 0.00000 -10.03185 -9.98860 -9.93016 -9.92005 -9.91830 -9.91743 -9.91605 -9.91513 -9.91475 -9.91420 -9.91242 -9.91223 -9.91056 -9.91037 -9.90995 -9.90984 -0.99626 -0.97111 -0.90834 -0.84260 -0.81457 -0.77747 -0.74293 -0.71989 -0.69525 -0.67882 -0.65349 -0.63032 -0.62683 -0.60612 -0.58575 -0.55947 -0.53818 -0.52971 -0.52192 -0.48140 -0.47246 -0.46671 -0.45875 -0.43617 -0.42798 -0.41394 -0.40585 -0.40071 -0.39869 -0.38934 -0.38672 -0.37967 -0.37423 -0.37238 -0.36508 -0.36196 -0.35133 -0.34593 -0.33097 -0.32260 -0.31916 -0.31721 -0.29896 -0.29712 -0.26113 -0.25718 -0.24712 -0.23789 -0.23309 -0.22589 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1.07127 1.09736 1.10961 1.12874 1.14229 1.15095 1.16888 1.18185 1.19129 1.19987 1.21396 1.23117 1.25331 1.29668 1.38680 1.41807 1.43659 1.46046 1.47185 1.51936 1.63005 1.69932 22.27385 22.37413 22.43364 22.46594 22.53360 22.57092 22.58142 22.60984 22.61877 22.64448 22.66316 22.68325 22.70428 22.73591 22.75841 22.79225 22.81904 31.43745 31.50536 41.52320 41.53947 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 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1.80626 -0.03616 0.00786 -0.02290 -0.03177 0.00663 0.02253 -0.05577 -0.06933 -0.05135 0.05279 0.01288 0.02512 -0.04666 -0.02306 -0.01269 -0.00239 -0.08619 -0.03004 -0.01351 -0.02810 0.00314 0.00011 -0.00027 -0.00082 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S 1.13253 0.85914 0.97711 0.85362 1.14359 1.05048 1.18054 0.38135 0.28351 0.35151 1.13253 0.85918 0.97722 0.84103 1.06004 1.05749 1.26274 0.30846 0.29938 0.42964 1.15910 0.83119 0.81434 0.74200 1.06284 1.06505 1.00213 0.27003 0.26663 0.21664 1.15917 0.83108 0.83117 0.71361 1.06765 1.03915 1.01491 0.28515 0.21887 0.23753 1.17438 0.81382 0.72638 0.61706 0.86724 0.81709 0.87388 0.02389 0.01031 0.06173 1.17438 0.81389 0.75100 0.41896 0.86955 0.91756 0.79747 -0.19197 -0.25820 0.20404 1.17438 0.81368 0.75183 0.45248 0.92297 0.89525 0.76695 -0.08929 -0.14487 0.19550 1.17435 0.81371 0.75414 0.46889 0.91198 0.91598 0.78125 -0.05997 -0.14570 0.20002 1.17420 0.81413 0.71984 0.69460 0.85866 0.91345 0.93053 0.18858 0.16329 0.24446 1.17431 0.81386 0.74377 0.60882 0.92093 0.93453 0.77940 0.10282 0.25310 0.22367 1.17435 0.81373 0.75351 0.45277 0.90654 0.91773 0.78572 -0.05938 -0.12895 0.20226 1.17439 0.81376 0.75422 0.42422 0.92154 0.89000 0.77019 -0.08955 -0.12699 0.18767 1.17456 0.81402 0.78948 0.25282 0.78533 0.80866 0.88033 0.11306 0.07341 0.12379 1.17425 0.81426 0.72687 0.70639 0.93641 0.87961 0.89317 0.22070 0.15916 0.18647 1.17437 0.81401 0.74787 0.57365 0.92932 0.91405 0.77270 0.11670 0.12814 0.26119 1.17435 0.81401 0.74753 0.55633 0.91439 0.93311 0.77312 0.08639 0.16590 0.23707 1.17449 0.81440 0.79184 0.12763 0.83363 0.83129 0.83114 0.11618 0.10931 0.21096 1.17436 0.81403 0.74973 0.55130 0.91620 0.92809 0.77351 0.07188 0.17380 0.24293 1.17436 0.81403 0.74850 0.57089 0.91879 0.92771 0.77517 0.05820 0.19373 0.24288 1.17442 0.81413 0.75510 0.52501 0.91962 0.91727 0.76496 0.04802 0.08284 0.23419 1.17442 0.81415 0.75595 0.52313 0.93485 0.90092 0.76391 0.14922 -0.01669 0.23587 0.50529 0.24884 0.50440 0.24384 0.51371 0.22256 0.48779 0.18312 0.50889 0.24409 0.50893 0.25489 0.50849 0.26133 0.51513 0.23605 0.51585 0.24299 0.48186 0.16772 0.51624 0.24471 0.51622 0.24138 0.51588 0.25719 0.51584 0.25750 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 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.213400 -0.227702 -0.429945 -0.398305 0.014233 0.503318 0.261111 0.185337 -0.701735 -0.555228 0.181720 0.280563 0.184530 -0.697294 -0.432004 -0.402197 0.159120 -0.395829 -0.424251 -0.235567 -0.235742 0.245873 0.251763 0.263729 0.329094 0.247015 0.236176 0.230173 0.248827 0.241167 0.350423 0.239056 0.242391 0.226925 0.226656 0.00000 9.26799155e-01 4.44346577e-01 8.30102493e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3557 1.1294 2.1099 3.3581 -125.5299 -119.6857 -121.1899 -7.9525 -5.8816 0.6749 -3.3947 2.4494 0.9453 -7.9525 -5.8816 0.6749 171.4011 -27.4114 12.5044 65.4046 61.3867 -4.5197 -41.5368 -18.7493 24.8936 -16.6298 -8889.8778 -1201.8843 -500.4124 -392.5024 -60.0116 38.5847 77.1197 -49.1602 93.4099 -1765.4190 -1488.6908 -315.9539 -11.6247 -76.7918 83.1152 0 -915.0415342 4.867E-9 6.037E-5 -2.5238693,1.8210881,0.7027812,-5.9124943,-4.3728047,0.5017947 C01 [X(C17H14N2O2)] 0.9267992 0.4443466 0.8301025 @ 0.000006665 0.000083557 -0.000044653 -0.000189363 -0.000197916 0.000007053 -0.000140282 0.000056941 -0.000050549 -0.000036318 -0.000077014 0.000126594 -0.000052514 -0.000081952 0.000159846 0.000007479 0.000175751 -0.000072730 0.000029331 -0.000048206 0.000000641 0.000053828 0.000074507 -0.000001385 -0.000007890 0.000004188 -0.000016703 -0.000010276 -0.000086252 -0.000005443 -0.000020375 0.000012605 -0.000016361 0.000008847 -0.000005172 0.000005435 0.000000404 -0.000073766 -0.000055082 0.000030343 -0.000011443 -0.000011226 0.000031198 -0.000028224 0.000043460 -0.000040427 -0.000037725 0.000010554 0.000251348 0.000252836 -0.000016910 -0.000013323 -0.000002547 -0.000000887 -0.000031983 -0.000007063 0.000000094 0.000009880 0.000006530 -0.000006149 0.000018659 -0.000018914 -0.000003713 0.000000393 0.000008204 0.000000660 0.000001489 -0.000001225 0.000004669 -0.000027605 0.000019507 0.000017414 0.000027486 -0.000024625 -0.000020150 0.000020664 0.000011946 -0.000026046 -0.000004783 -0.000006638 -0.000002004 0.000007311 0.000014970 0.000003240 0.000048499 -0.000034291 -0.000014480 -0.000014548 -0.000005412 0.000009852 0.000021928 0.000035478 -0.000013230 0.000010724 -0.000009778 0.000001455 0.000016603 0.000000897 -0.000009233 -0.000010107 -0.000013715 0.000002004 -0.000003283 0.000013958 -0.000006036 264.1940999999998 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000256461 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.1940999999998 0 1 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1299.inp" -scrdir="/scratch/" chk=000256461-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 000256461 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 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 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 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| 0.000276 0.000073 0.018378 0.006463 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.028565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1525.4283301394 238 560 238 73 73 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 35 35 35 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 0 264.1940999999998 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.715310 0.000000 3.571199 2.383380 0.000000 2.373251 2.394817 2.239519 0.000000 2.523812 3.624710 1.476500 2.372059 0.000000 3.139292 4.633477 2.521059 3.438274 1.543602 0.000000 4.419999 6.980376 4.959032 5.535714 3.848875 2.438756 0.000000 5.351993 7.018446 5.143624 5.970229 4.376919 2.833333 1.429152 0.000000 5.329283 8.431380 6.417875 6.811252 5.204385 3.904538 1.524202 2.418960 0.000000 3.203920 5.920956 3.835576 4.348625 2.561644 1.422794 1.402128 2.462639 2.643895 0.000000 6.589953 8.445671 6.616845 7.371126 5.827587 4.287264 2.359220 1.475042 2.420721 3.691967 0.000000 6.588014 9.186302 7.252592 7.799229 6.224216 4.762295 2.384930 2.356817 1.524975 3.766886 1.429097 0.000000 1.252171 3.560243 2.348908 1.395033 1.569301 2.545357 4.443880 5.124742 5.629033 3.162167 6.500687 6.751490 0.000000 3.109421 4.610963 2.499688 3.463556 1.552329 2.565996 4.398124 5.157922 5.545484 3.078157 6.521969 6.716353 2.546577 0.000000 4.332616 4.682202 2.859552 4.082976 2.579586 1.418740 2.810854 2.434429 4.319743 2.455498 3.863822 4.738426 3.584394 3.715204 0.000000 5.316423 5.985013 4.271738 5.351235 3.884627 2.466844 2.458299 1.410487 3.753138 2.852283 2.630307 3.742905 4.776084 4.884686 1.413477 0.000000 3.571345 1.252590 1.387642 1.433878 2.408889 3.497887 5.856299 6.042186 7.279546 4.728111 7.492971 8.125572 2.364030 3.491003 3.789246 5.149517 0.000000 7.860774 9.258997 7.576248 8.423803 6.968731 5.430705 3.745467 2.627267 3.760994 5.026337 1.412690 2.468153 7.683848 7.736923 4.725282 3.334164 8.422056 0.000000 7.852077 10.572084 8.658133 9.157869 7.619106 6.166883 3.771533 3.691072 2.651587 5.130495 2.460632 1.405777 8.099861 8.057697 6.109614 5.026138 9.519167 2.860055 0.000000 8.944489 10.637450 8.931451 9.695481 8.237322 6.693787 4.741896 3.860512 4.329170 6.110046 2.432854 2.820404 8.890740 8.924659 6.097310 4.725244 9.774588 1.414060 2.463156 0.000000 8.942101 11.229087 9.407549 10.021341 8.519373 7.004050 4.753244 4.271174 3.901645 6.154082 2.816612 2.432496 9.073334 9.065691 6.680334 5.417505 10.262892 2.460171 1.417887 1.417737 0.000000 5.683013 8.929083 6.776765 7.294652 5.492921 4.333201 2.194598 3.188270 1.107720 3.014578 3.188233 2.194359 6.022982 5.523547 4.902536 4.455708 7.740546 4.457994 3.020875 4.905705 4.329733 0.000000 5.088429 8.627512 6.764002 6.793632 5.487387 4.324543 2.190374 3.177774 1.107839 3.010812 3.181880 2.194171 5.603472 5.884602 4.882097 4.435868 7.462315 4.452029 3.024905 4.903048 4.331142 1.775157 0.000000 2.745578 6.242372 4.203439 4.398132 2.758022 2.187408 2.173423 3.456956 2.931069 1.094900 4.531083 4.310916 3.048900 2.891670 3.448682 3.946699 4.998357 5.917632 5.572808 6.886074 6.743291 3.057489 3.041151 0.000000 4.535346 2.706756 1.018138 3.211132 2.213128 2.991995 5.349215 5.369523 6.831633 4.341874 6.814374 7.555429 3.339637 2.875900 3.029055 4.372040 2.104389 7.671672 8.949032 9.048332 9.613575 7.133425 7.312702 4.808827 0.000000 2.882366 5.502321 3.444621 3.972245 2.193611 2.833286 4.107747 5.124616 5.019597 2.806265 6.375119 6.334609 2.785121 1.101787 4.164854 5.151029 4.319875 7.684281 7.611565 8.764099 8.734020 4.881690 5.257583 2.261836 3.921444 0.000000 3.376138 4.379982 2.696718 3.407804 2.196018 3.521784 5.467537 6.218957 6.597081 4.114823 7.603480 7.800146 2.784197 1.103955 4.597759 5.857936 3.399263 8.807086 9.139713 10.012102 10.160266 6.559561 6.864763 3.829632 3.056791 1.788716 0.000000 4.141856 5.078512 2.839208 4.329623 2.192557 2.801091 4.472314 5.076689 5.623448 3.342788 6.392960 6.665770 3.513994 1.104267 3.691473 4.756284 4.063997 7.529385 7.983891 8.716376 8.915980 5.503773 6.150219 3.355902 2.834859 1.790365 1.798893 0.000000 4.751908 3.953825 2.454186 3.915929 2.776989 2.176250 3.905184 3.425299 5.412654 3.444661 4.783926 5.768958 3.781829 3.991760 1.094644 2.171888 3.279845 5.467561 7.115894 6.873459 7.585664 5.986508 5.955002 4.349864 2.428320 4.669896 4.690885 3.936964 0.000000 6.278047 6.345162 4.881631 6.046037 4.756281 3.454998 3.459244 2.186776 4.605049 3.947771 2.955639 4.284618 5.653062 5.801884 2.177540 1.095577 5.683121 3.176968 5.413883 4.583966 5.526829 5.329696 5.304328 5.042064 4.842263 6.164032 6.726266 5.596232 2.497541 0.000000 2.739795 2.712674 3.211296 1.020298 3.365142 4.350780 6.287709 6.734617 7.484178 5.148992 8.083215 8.473327 2.146636 4.380212 4.955423 6.150735 2.154672 9.116778 9.795179 10.357229 10.661187 8.013951 7.344352 5.124771 4.141501 4.790480 4.217170 5.298949 4.771532 6.807014 0.000000 8.140380 8.954670 7.422383 8.393107 7.024593 5.533545 4.281297 2.948394 4.608392 5.408431 2.188590 3.466729 7.806932 7.895863 4.579306 3.173170 8.235175 1.095892 3.955936 2.182192 3.452845 5.325565 5.317614 6.398173 7.425715 7.993619 8.928394 7.642780 5.132315 2.663577 9.090279 0.000000 8.129109 11.236103 9.283059 9.659426 8.133830 6.763500 4.324790 4.537334 2.948305 5.582014 3.459828 2.181520 8.520890 8.447232 6.892117 5.922951 10.131651 3.956159 1.096135 3.455231 2.184929 3.066008 3.074268 5.829400 9.628172 7.873577 9.504263 8.421761 7.938453 6.407844 10.264580 5.052024 0.000000 9.931669 11.353128 9.737906 10.553681 9.144215 7.604352 5.775876 4.785718 5.423897 7.120417 3.428694 3.916070 9.823125 9.874729 6.880300 5.474773 10.560894 2.177456 3.450623 1.095754 2.177811 5.985774 5.982819 7.936147 9.798922 9.770795 10.955064 9.626757 7.559485 5.145108 11.204959 2.511078 4.352808 0.000000 9.927520 12.316333 10.498211 11.076950 9.588663 8.081686 5.792044 5.365430 4.817997 7.186672 3.912337 3.426740 10.112827 10.098359 7.776086 6.507566 11.347853 3.447638 2.180690 2.178361 1.095778 5.142958 5.146017 7.716672 10.705542 9.722886 11.192640 9.943508 8.677294 6.578432 11.696376 4.350657 2.513278 2.499303 0.000000 C17H14N2O2 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 0 264.1940999999998 AuxInfo=1/0/N:14,21,20,19,18,15,16,9,10,12,7,6,11,8,13,17,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35O1O1NNCC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;;s7;s7;s6s7;s8;s9s11;s1s4s5;s5;s6;s8s15;s2s3s4;s11;s12;s18;s19s20;s9;s9;s10;s3;s14;s14;s14;s15;s16;s4;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8862359 0.1445466 0.1333120 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= 11935 NPrTT= 61908 LenC2= 10280 LenP2D= 33482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 228 228 228 228 228 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -914.640681432129 -914.402689965840 0.237991466288 -914.904802957229 -0.502112991388 -914.983451323713 -0.078648366484 -915.030470460411 -0.047019136698 -915.040638285935 -0.010167825524 -915.041513437911 -0.000875151976 -915.041568638213 -0.000055200302 -915.041575194590 -0.000006556376 -915.041516103808 0.000059090782 -915.041522193278 -0.000006089471 -915.041517864256 0.000004329022 -915.041523458708 -0.000005594452 -915.041523624970 -0.000000166262 -915.041523629414 -0.000000004444 -915.041523629500 -0.000000000085 -915.041523629563 -0.000000000064 -915.041523629583 -0.000000000020 -915.041523630 18 9.105748272726e+02 -5.181823656419e+03 1.830778975377e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.79D+02 1.77D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D+02 1.68D+00. 105 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.33D-01 6.47D-02. 105 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.06D-04 2.73D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.09D-07 2.41D-05. 19 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.42D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.46D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.765 9.849 196.665 5.937 1.821 111.169 536.601 39.040 448.782 14.583 12.332 184.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3979.400S 2018-02-24T05:37:11.000+01:00 -18.76831 -18.75596 -14.05908 -14.04465 -10.05036 -10.03186 -9.98860 -9.93015 -9.92005 -9.91830 -9.91743 -9.91604 -9.91513 -9.91475 -9.91420 -9.91241 -9.91224 -9.91056 -9.91037 -9.90994 -9.90984 -0.99627 -0.97112 -0.90835 -0.84260 -0.81457 -0.77747 -0.74293 -0.71988 -0.69525 -0.67882 -0.65349 -0.63032 -0.62684 -0.60613 -0.58575 -0.55947 -0.53818 -0.52970 -0.52191 -0.48140 -0.47245 -0.46671 -0.45875 -0.43617 -0.42798 -0.41394 -0.40585 -0.40071 -0.39869 -0.38935 -0.38672 -0.37968 -0.37423 -0.37238 -0.36508 -0.36197 -0.35133 -0.34594 -0.33097 -0.32261 -0.31916 -0.31721 -0.29896 -0.29712 -0.26113 -0.25718 -0.24713 -0.23790 -0.23308 -0.22590 -0.22361 -0.20041 -0.07466 -0.06031 -0.05044 -0.03410 -0.00944 0.00224 0.03980 0.06213 0.07159 0.07717 0.08567 0.09240 0.09622 0.10134 0.11392 0.11939 0.12506 0.12555 0.12874 0.13631 0.14166 0.15052 0.15697 0.16417 0.16934 0.17216 0.18223 0.18761 0.19450 0.20055 0.20761 0.21375 0.21662 0.22030 0.22314 0.23365 0.24823 0.25066 0.25828 0.26318 0.26706 0.26885 0.27935 0.29239 0.29343 0.29543 0.30628 0.32074 0.32706 0.33027 0.33587 0.33736 0.34746 0.35120 0.35343 0.35970 0.36251 0.36438 0.37205 0.37719 0.38099 0.38712 0.39398 0.40301 0.40694 0.41312 0.41541 0.42129 0.42736 0.43806 0.44743 0.45410 0.45734 0.46855 0.47803 0.48720 0.49824 0.50392 0.51197 0.51951 0.52206 0.53537 0.54355 0.55496 0.56358 0.57810 0.58770 0.60347 0.60752 0.61166 0.62058 0.63567 0.65220 0.66370 0.69453 0.70337 0.70885 0.73552 0.73877 0.77059 0.77954 0.78034 0.78490 0.79339 0.82512 0.82702 0.84712 0.85124 0.87049 0.89293 0.90785 0.91528 0.92340 0.93464 0.94777 0.95844 0.97397 0.97979 0.99929 1.00842 1.02221 1.06201 1.07125 1.09734 1.10960 1.12875 1.14230 1.15095 1.16885 1.18177 1.19127 1.19991 1.21393 1.23116 1.25333 1.29667 1.38675 1.41804 1.43657 1.46046 1.47185 1.51936 1.63000 1.69933 22.27385 22.37412 22.43364 22.46594 22.53361 22.57092 22.58142 22.60984 22.61877 22.64449 22.66316 22.68326 22.70428 22.73591 22.75842 22.79226 22.81904 31.43744 31.50534 41.52319 41.53946 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 35 O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.213350 -0.227622 -0.429962 -0.398212 0.014202 0.503620 0.261056 0.185367 -0.701759 -0.555438 0.181713 0.280685 0.184440 -0.697379 -0.431901 -0.402278 0.158971 -0.395866 -0.424372 -0.235603 -0.235715 0.245899 0.251784 0.263685 0.329120 0.247023 0.236183 0.230182 0.248851 0.241207 0.350426 0.239047 0.242423 0.226928 0.226644 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 21 O O N N C C C C C C C C C C C C C C C C C -0.213350 -0.227622 -0.100842 -0.047786 0.014202 0.503620 0.261056 0.185367 -0.204076 -0.291754 0.181713 0.280685 0.184440 0.016010 -0.183049 -0.161070 0.158971 -0.156819 -0.181950 -0.008676 -0.009071 0.00000 -9.34818477e-01 -2.82020288e-01 8.89888390e-01 3.19764646e+02 9.84929036e+00 1.96664876e+02 5.93734032e+00 1.82081540e+00 1.11169433e+02 -9.2242 -3.2913 -0.0009 -0.0006 -0.0004 10.9565 24.2141 36.7933 56.9955 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 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|A|A|A 24.0396 36.7867 56.9897 102.0057 136.4408 139.0270 162.0542 176.8701 203.9820 239.5377 243.8344 249.6815 260.5590 330.9448 352.0042 383.7084 422.1497 434.3188 460.2624 482.0931 492.2996 501.1443 521.6580 547.5707 584.0261 603.7960 619.2888 638.0618 639.7704 650.7025 688.6794 709.8526 716.2167 737.3814 740.9171 748.6138 780.9359 805.6305 827.0502 847.1206 869.1170 886.4366 905.3588 938.6687 945.7867 963.9946 972.1315 975.0186 987.3512 996.1020 1024.6570 1065.9773 1092.1128 1099.6093 1125.1891 1130.9500 1150.4095 1165.6676 1170.2000 1188.3322 1202.0835 1214.8593 1227.7738 1261.3521 1297.4661 1305.1468 1309.3416 1318.5113 1353.8504 1373.5992 1386.5368 1389.7344 1424.9435 1435.9003 1445.1007 1462.3881 1465.3179 1469.7990 1486.8534 1587.2975 1590.7652 1621.2559 1626.5869 1681.4947 1723.5023 2982.8689 2994.8495 3027.0600 3095.6374 3110.5090 3122.3308 3129.1095 3132.0304 3142.9587 3146.0173 3156.5698 3161.8859 3586.9294 3603.3182 4.5056 6.6101 8.5639 5.9914 3.8977 4.4988 8.0428 4.0553 1.1519 2.2914 2.9842 3.5747 6.7836 5.5867 4.3520 6.4627 2.7379 2.8516 5.0634 1.3318 3.6641 3.1814 3.8462 5.8705 3.8510 8.5521 3.8173 6.0814 4.2983 1.3608 5.4051 3.4613 5.0145 3.0856 5.3923 2.0673 2.2624 3.6781 4.2763 1.5259 1.3878 1.4686 2.7226 1.5711 2.0863 1.5300 1.6483 2.6669 1.3352 6.7246 2.1469 2.3777 2.6820 2.1583 2.0636 1.1527 1.8959 1.7423 1.2829 1.7148 1.8372 3.8116 2.5513 2.5156 1.4911 1.8741 1.9868 4.7080 1.6710 6.9200 1.8277 1.9504 1.2531 3.4423 2.2578 2.6818 1.1234 1.0583 3.1780 7.1803 6.6412 7.3316 7.2812 8.5865 9.4612 1.0609 1.0350 1.0992 1.1016 1.1000 1.0854 1.0894 1.0882 1.0947 1.0918 1.0954 1.1003 1.0802 1.0799 0.0015 0.0053 0.0164 0.0367 0.0428 0.0512 0.1244 0.0747 0.0282 0.0775 0.1045 0.1313 0.2713 0.3605 0.3177 0.5606 0.2875 0.3169 0.6320 0.1824 0.5232 0.4708 0.6167 1.0371 0.7739 1.8370 0.8626 1.4587 1.0366 0.3395 1.5104 1.0276 1.5155 0.9885 1.7441 0.6826 0.8129 1.4065 1.7234 0.6451 0.6177 0.6799 1.3148 0.8156 1.0996 0.8377 0.9178 1.4937 0.7669 3.9312 1.3281 1.5919 1.8847 1.5376 1.5393 0.8687 1.4784 1.3948 1.0350 1.4268 1.5642 3.3144 2.2660 2.3581 1.4789 1.8808 2.0068 4.8223 1.8046 7.6927 2.0702 2.2194 1.4991 4.1816 2.7779 3.3791 1.4212 1.3471 4.1395 10.6588 9.9017 11.3540 11.3503 14.3040 16.5584 5.5616 5.4692 5.9346 6.2200 6.2704 6.2347 6.2846 6.2896 6.3711 6.3669 6.4304 6.4811 8.1885 8.2614 0.2247 0.2394 0.5156 0.9443 0.1927 1.0029 2.1100 0.0860 0.4004 10.0403 2.7367 3.0141 0.7703 4.1384 0.8026 9.0366 16.5221 1.2090 1.2184 111.7283 15.8832 12.0093 2.4405 0.9223 6.8613 6.6079 5.6509 5.7442 23.4942 138.8880 5.8459 9.0988 41.8138 53.2321 2.5691 38.8138 38.8991 3.4922 1.4805 25.5684 0.1124 2.4691 8.7647 2.0023 11.0649 4.3827 7.1727 13.3104 0.2194 5.6504 4.4180 12.6474 19.5399 7.2653 2.1935 0.1862 4.9500 10.7542 1.3777 0.6339 16.6324 43.8276 101.1104 20.6392 1.1628 2.8147 101.8622 158.0763 10.2953 14.0331 5.0228 18.7779 5.9068 23.6466 16.6900 18.4612 6.6967 13.5331 9.1452 1.5732 0.9068 0.4878 0.6182 476.4458 512.2077 11.3927 18.7321 6.5653 27.5309 14.3390 3.7467 6.0196 3.8082 29.1600 6.6889 12.3678 39.2937 78.1318 39.2751 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 -0.14 -0.03 0.06 0.13 -0.01 -0.05 0.07 -0.01 0.10 -0.01 0.00 -0.05 -0.01 0.00 -0.05 0.01 -0.02 -0.02 0.10 0.01 -0.02 -0.04 -0.04 -0.01 0.20 -0.02 -0.04 0.12 0.01 0.00 -0.04 -0.02 0.00 0.10 0.00 0.05 -0.07 0.03 -0.14 -0.09 0.03 -0.04 -0.12 0.04 -0.03 -0.14 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