Gaussian 09 GINC-KIMIK2074 CBGUSER 000115102 EM64L-G09RevD.01 29-Aug-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 259.6229999999999 0 1 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20222.inp" -scrdir="/scratch/" chk=000115102.chk nprocshared=4 mem=3GB #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 000115102 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 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 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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 7 19 19 5 6 7 20 8 10 9 11 12 21 9 13 14 15 22 16 23 24 25 26 17 27 18 28 17 29 18 30 31 32 1.744 1.4236 1.3749 1.2275 1.5221 1.522 1.5235 1.0971 1.4132 1.3854 1.4132 1.3854 1.5202 1.0983 1.447 1.3855 1.3854 1.396 1.0844 1.396 1.0818 1.0945 1.0956 1.0955 1.398 1.0849 1.3979 1.085 1.4047 1.0868 1.4048 1.0869 1.0869 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 4 4 8 4 4 9 2 2 2 4 4 12 5 5 9 6 6 8 5 5 15 6 6 16 7 7 7 24 24 25 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 6 7 20 7 20 20 8 10 10 9 11 11 4 12 21 12 21 21 9 13 13 8 14 14 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 2 3 3 116.3754 101.5669 112.6769 108.6387 112.68 109.0011 111.7442 110.3992 128.3399 121.2549 110.4039 128.3367 121.2533 109.1483 109.2514 108.7016 111.8149 108.6186 109.252 108.8132 120.5957 130.591 108.8122 120.5987 130.5891 118.1289 121.35 120.5207 118.1289 122.9133 118.8881 113.1822 110.9745 111.6709 106.2096 110.0216 104.2785 118.3319 121.6297 120.0384 118.3318 121.6288 120.0395 120.7892 119.7062 119.5046 120.7847 119.7269 119.4856 120.8979 119.6308 119.4713 120.901 119.6328 119.4662 112.7283 124.3491 122.9226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 3 7 7 6 6 7 7 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 2 2 2 4 4 4 21 21 21 5 5 13 13 5 5 9 9 6 6 8 8 5 5 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 4 12 21 1 1 3 8 10 8 10 8 10 9 11 9 11 9 11 2 12 21 2 12 21 2 12 21 9 13 9 13 15 22 15 22 8 14 8 14 16 23 16 23 24 25 26 24 25 26 24 25 26 6 14 6 14 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 32 178.5682 -58.8884 60.2516 179.9832 179.9702 -0.013 -0.6517 -179.7551 120.1502 -58.9532 -115.4713 65.4252 0.6458 179.7462 -120.1539 58.9465 115.1967 -65.7028 -57.3994 -178.3921 60.9693 56.8141 -64.1786 175.1828 179.9469 58.9541 -61.6845 0.441 -179.6463 179.6184 -0.4689 179.4658 -0.7586 0.4488 -179.7756 -0.4256 179.622 -179.6003 0.4474 -179.4647 3.6078 -0.4509 -177.3784 -30.1951 89.105 -155.0107 90.7378 -149.962 -34.0777 -148.9932 -29.693 86.1913 -0.0096 179.9365 -179.9106 0.0354 0.1934 -179.8732 -179.9154 0.018 -0.1673 179.8508 179.8921 -0.0898 -0.1738 179.8366 -179.9514 0.059 0.1941 -179.1897 177.2484 -2.1355 0.0787 179.9846 -179.8558 0.0501 -0.0866 179.8488 179.8956 -0.169 -0.0897 -179.9958 179.8999 -0.0062 0.0741 -179.8614 179.4594 -0.4761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9514 LenP2D= 31270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00253 0.00480 0.00858 0.01320 0.01509 0.01770 0.01867 0.01969 0.02064 0.02065 0.02094 0.02097 0.02100 0.02137 0.02201 0.02204 0.02213 0.02218 0.02224 0.02236 0.02266 0.03385 0.04615 0.04871 0.05019 0.05356 0.05665 0.05692 0.06797 0.08407 0.12529 0.13945 0.15692 0.15992 0.15999 0.16000 0.16000 0.16000 0.16001 0.16007 0.16010 0.16043 0.16444 0.19137 0.19372 0.21156 0.21997 0.22001 0.22606 0.22729 0.24469 0.24629 0.25018 0.25219 0.26137 0.26968 0.29277 0.29749 0.30498 0.31144 0.33894 0.33974 0.34199 0.34327 0.34449 0.35171 0.35176 0.35179 0.35227 0.35403 0.35432 0.35520 0.35949 0.37257 0.37696 0.38549 0.40536 0.42738 0.42780 0.43743 0.44308 0.45836 0.46054 0.47321 0.47434 0.47791 0.48434 0.52847 0.92558 RFO step: Lambda=-1.76947473D-08. 1 2 0.00034124 0.00000009 0.00000007 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 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 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 3.50521 2.88304 2.57185 2.33280 2.89722 2.89912 2.92573 2.09947 2.69218 2.65423 2.69895 2.65758 2.89207 2.09126 2.78758 2.66752 2.66683 2.68002 2.07267 2.67994 2.06936 2.08184 2.08467 2.08870 2.67333 2.07046 2.67229 2.07052 2.67751 2.07018 2.67575 2.07039 2.07051 2.07056 2.02070 1.78805 1.95158 1.92846 2.04080 1.92159 1.83473 1.92367 2.25202 2.10742 1.91702 2.26872 2.09662 1.84571 1.88254 1.85839 2.04019 1.90269 1.92438 1.89501 2.10227 2.28582 1.90041 2.10683 2.27556 2.07435 2.11781 2.09102 2.07983 2.11701 2.08624 1.93499 1.92700 1.92126 1.89636 1.89685 1.88633 2.07326 2.11100 2.09893 2.07504 2.10944 2.09868 2.10297 2.09100 2.08922 2.10453 2.08926 2.08938 2.10611 2.09094 2.08614 2.10305 2.09198 2.08810 1.88044 2.14370 2.25904 2.56443 -1.52346 0.54195 -3.14055 3.14018 -0.00245 -0.03245 3.12247 2.16686 -0.96141 -2.07919 1.07572 0.03049 -3.06668 -2.10957 1.07644 2.08213 -1.01504 -1.05524 3.13309 0.93683 0.99780 -1.09706 2.98987 3.13492 1.04007 -1.15619 0.02318 -3.13086 -3.13045 -0.00131 3.12881 -0.01543 0.00177 3.14071 -0.01843 -3.13312 3.08382 -0.03087 3.12417 -0.00144 0.03089 -3.09472 -0.90530 1.19725 -3.00470 1.16986 -3.01077 -0.92955 -2.92791 -0.82536 1.25587 -0.00292 3.10830 -3.13030 -0.01908 0.00059 3.14015 3.12656 -0.01707 0.00886 -3.13990 -3.09931 0.03511 -0.00156 3.14043 -3.14055 0.00144 -0.00975 3.13761 3.11614 -0.01969 -0.00039 3.13975 -3.13997 0.00018 0.01245 -3.14024 -3.12202 0.00847 0.00088 -3.13926 -3.14110 0.00194 -0.01216 3.14051 3.12367 -0.00685 0.00001 0.00005 -0.00002 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 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 0.00015 0.00010 -0.00007 -0.00002 0.00003 0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00005 0.00001 0.00001 0.00011 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00006 -0.00005 0.00004 -0.00009 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00009 -0.00028 -0.00032 -0.00024 0.00006 -0.00006 -0.00012 0.00010 0.00008 0.00006 0.00005 0.00008 0.00007 -0.00016 -0.00007 -0.00013 -0.00004 -0.00018 -0.00010 0.00012 0.00021 0.00004 0.00009 0.00017 0.00001 0.00014 0.00022 0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00016 0.00007 0.00009 0.00000 -0.00012 0.00000 -0.00002 0.00010 0.00041 0.00037 0.00032 0.00031 0.00027 0.00023 0.00043 0.00039 0.00035 -0.00010 0.00000 -0.00007 0.00003 0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00005 -0.00013 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00005 -0.00004 -0.00008 -0.00001 0.00002 -0.00002 0.00000 0.00008 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00001 -0.00001 -0.00011 -0.00004 -0.00008 0.00000 0.00004 0.00012 -0.00003 0.00003 0.00003 -0.00001 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 0.00000 0.00009 -0.00002 -0.00004 -0.00009 0.00005 -0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00003 0.00007 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00001 -0.00006 0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 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0.00001 0.00000 0.00000 0.00000 0.00011 -0.00001 0.00009 -0.00004 -0.00006 -0.00006 0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00007 0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00005 0.00000 -0.00002 0.00001 -0.00006 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00012 -0.00071 -0.00078 -0.00075 0.00004 -0.00017 -0.00021 0.00028 0.00018 0.00025 0.00014 0.00038 0.00028 -0.00029 -0.00036 -0.00035 -0.00042 -0.00038 -0.00045 0.00006 0.00014 0.00001 0.00007 0.00014 0.00002 0.00001 0.00009 -0.00004 -0.00017 -0.00011 -0.00008 -0.00002 0.00013 0.00009 0.00002 -0.00002 0.00020 0.00008 0.00026 0.00014 -0.00006 -0.00004 -0.00014 -0.00012 0.00026 0.00028 0.00023 0.00017 0.00019 0.00014 0.00030 0.00033 0.00028 -0.00002 0.00012 -0.00009 0.00004 0.00000 0.00000 0.00008 0.00007 -0.00006 0.00000 -0.00021 -0.00015 -0.00001 -0.00001 0.00004 0.00003 0.00006 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00005 -0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00007 0.00000 3.50540 2.88327 2.57175 2.33281 2.89728 2.89916 2.92561 2.09947 2.69218 2.65424 2.69894 2.65757 2.89203 2.09126 2.78758 2.66754 2.66684 2.68003 2.07267 2.67996 2.06937 2.08184 2.08470 2.08870 2.67334 2.07046 2.67230 2.07053 2.67752 2.07018 2.67576 2.07040 2.07051 2.07057 2.02081 1.78803 1.95167 1.92842 2.04074 1.92152 1.83482 1.92367 2.25200 2.10744 1.91702 2.26868 2.09666 1.84566 1.88252 1.85834 2.04017 1.90277 1.92443 1.89502 2.10225 2.28583 1.90042 2.10681 2.27557 2.07434 2.11782 2.09102 2.07981 2.11702 2.08624 1.93501 1.92705 1.92126 1.89634 1.89686 1.88627 2.07326 2.11101 2.09891 2.07504 2.10946 2.09867 2.10296 2.09100 2.08922 2.10453 2.08926 2.08938 2.10611 2.09094 2.08613 2.10305 2.09198 2.08810 1.88041 2.14361 2.25916 2.56372 -1.52424 0.54120 -3.14051 3.14001 -0.00266 -0.03217 3.12264 2.16711 -0.96126 -2.07881 1.07600 0.03020 -3.06704 -2.10993 1.07602 2.08176 -1.01548 -1.05518 3.13322 0.93685 0.99786 -1.09691 2.98989 3.13493 1.04016 -1.15622 0.02301 -3.13097 -3.13053 -0.00132 3.12895 -0.01533 0.00179 3.14069 -0.01823 -3.13303 3.08408 -0.03073 3.12410 -0.00148 0.03075 -3.09483 -0.90504 1.19753 -3.00447 1.17002 -3.01058 -0.92940 -2.92761 -0.82503 1.25615 -0.00294 3.10842 -3.13039 -0.01903 0.00059 3.14015 3.12663 -0.01699 0.00880 -3.13991 -3.09952 0.03496 -0.00156 3.14042 -3.14051 0.00147 -0.00969 3.13761 3.11618 -0.01970 -0.00037 3.13975 -3.13995 0.00018 0.01242 -3.14019 -3.12210 0.00847 0.00087 -3.13926 -3.14111 0.00195 -0.01213 3.14046 3.12374 -0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000007 0.001919 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.005596e-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 1 2 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 7 19 19 5 6 7 20 8 10 9 11 12 21 9 13 14 15 22 16 23 24 25 26 17 27 18 28 17 29 18 30 31 32 1.8549 1.5256 1.361 1.2345 1.5331 1.5341 1.5482 1.111 1.4246 1.4046 1.4282 1.4063 1.5304 1.1066 1.4751 1.4116 1.4112 1.4182 1.0968 1.4182 1.0951 1.1017 1.1032 1.1053 1.4147 1.0956 1.4141 1.0957 1.4169 1.0955 1.4159 1.0956 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 7 4 4 8 4 4 9 2 2 2 4 4 12 5 5 9 6 6 8 5 5 15 6 6 16 7 7 7 24 24 25 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 1 1 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 6 7 20 7 20 20 8 10 10 9 11 11 4 12 21 12 21 21 9 13 13 8 14 14 15 22 22 16 23 23 24 25 26 25 26 26 17 27 27 18 28 28 17 29 29 18 30 30 15 31 31 16 32 32 2 3 3 115.7773 102.4474 111.8175 110.4926 116.9295 110.0988 105.1225 110.2183 129.0312 120.7461 109.8371 129.9881 120.1277 105.7514 107.8618 106.4778 116.8943 109.0162 110.2587 108.5762 120.451 130.968 108.8854 120.7124 130.3801 118.8517 121.3417 119.8064 119.1654 121.2958 119.5325 110.8666 110.409 110.0802 108.6533 108.6818 108.0788 118.7891 120.9511 120.2597 118.8908 120.8622 120.2457 120.491 119.8053 119.7037 120.5806 119.7058 119.7128 120.6709 119.8023 119.5267 120.4958 119.8618 119.6394 107.7413 122.8249 129.4337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 3 7 7 6 6 7 7 20 20 5 5 7 7 20 20 5 5 5 6 6 6 20 20 20 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 2 2 2 4 4 4 21 21 21 5 5 13 13 5 5 9 9 6 6 8 8 5 5 22 22 6 6 23 23 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 4 12 21 1 1 3 8 10 8 10 8 10 9 11 9 11 9 11 2 12 21 2 12 21 2 12 21 9 13 9 13 15 22 15 22 8 14 8 14 16 23 16 23 24 25 26 24 25 26 24 25 26 6 14 6 14 17 27 17 27 18 28 18 28 17 29 17 29 18 30 18 30 15 31 15 31 16 32 16 32 13 31 13 31 14 32 14 146.9309 -87.288 31.0516 -179.9403 179.9192 -0.1405 -1.8591 178.9043 124.1522 -55.0845 -119.129 61.6344 1.7468 -175.7081 -120.8697 61.6754 119.2975 -58.1573 -60.461 179.5127 53.6766 57.1695 -62.8568 171.3071 179.6178 59.5915 -66.2446 1.3282 -179.385 -179.3617 -0.075 179.2678 -0.8839 0.1013 179.9496 -1.056 -179.5143 176.6896 -1.7688 179.0015 -0.0824 1.7697 -177.3142 -51.87 68.5975 -172.1568 67.0278 -172.5047 -53.259 -167.7572 -47.2896 71.956 -0.1674 178.0926 -179.3531 -1.0931 0.0339 179.9176 179.1386 -0.9778 0.5075 -179.9032 -177.5776 2.0118 -0.0893 179.9333 -179.94 0.0826 -0.5585 179.7716 178.5417 -1.1282 -0.0223 179.8946 -179.9068 0.0101 0.7132 -179.9227 -178.8787 0.4854 0.0506 -179.8665 -179.9719 0.111 -0.6967 179.9377 178.9731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 259.6229999999999 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.604824 0.000000 2.639021 2.287349 0.000000 4.982579 2.402219 4.186054 0.000000 5.169311 2.896270 4.867433 1.522134 0.000000 5.174282 2.890656 4.893721 1.522000 2.358479 0.000000 3.937862 1.423641 2.685771 1.523496 2.534958 2.534892 0.000000 5.434063 3.493207 5.715016 2.411140 1.413203 2.325921 3.517356 0.000000 5.437095 3.490454 5.728867 2.411098 2.325935 1.413205 3.517383 1.447032 0.000000 5.594979 3.582109 5.177947 2.617679 1.385352 3.723263 3.224184 2.438836 3.643600 0.000000 5.604730 3.572313 5.230809 2.617604 3.723357 1.385444 3.224084 3.643668 2.438899 5.064156 0.000000 4.465132 2.400996 2.746576 2.520561 3.883802 3.065028 1.520170 4.733476 4.349187 4.665189 3.089896 0.000000 6.086025 4.532229 6.701081 3.725222 2.431001 3.684388 4.729242 1.385468 2.573386 2.837187 4.950592 6.043276 0.000000 6.091550 4.527089 6.727217 3.725126 3.684345 2.430999 4.729091 2.573322 1.385421 4.950466 2.837242 5.355398 3.249890 0.000000 6.220874 4.589382 6.243152 3.847986 2.385704 4.681659 4.505013 2.776854 4.203157 1.396004 6.065534 5.984669 2.438112 5.320100 0.000000 6.232838 4.579025 6.302773 3.847902 4.681732 2.385777 4.504925 4.203214 2.776912 6.065516 1.395997 4.383971 5.320223 2.438211 6.880076 0.000000 6.445516 4.988013 6.923760 4.275679 2.768236 4.666030 5.120589 2.390016 3.790581 2.435099 6.018683 6.566721 1.397962 4.625508 1.404732 6.567432 0.000000 6.455304 4.979545 6.970405 4.275547 4.665983 2.768234 5.120414 3.790496 2.389941 6.018545 2.435133 5.356320 4.625476 1.397923 6.567290 1.404840 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5.982440 4.184480 2.588605 2.597326 4.668262 2.888556 1.793149 1.787569 0.000000 6.251222 5.316213 7.047071 4.613190 3.460276 4.281113 5.677635 2.187206 2.947439 3.953743 5.399641 6.982660 1.095639 3.149234 3.452678 5.503034 2.182617 4.554466 6.150354 5.305345 6.043436 5.050451 6.399408 6.981853 7.771051 7.425542 0.000000 6.532925 5.364339 7.585299 4.609636 4.265783 3.465075 5.718817 2.934890 2.185960 5.390748 3.950715 6.580706 3.142386 1.095673 5.497358 3.449725 4.549070 2.181998 6.495932 5.296028 6.491122 6.390185 5.045199 6.189378 7.496255 6.999835 2.623168 0.000000 6.385202 5.401742 5.733754 4.819664 3.424619 5.796849 5.293909 3.912739 5.365713 2.180798 7.195678 6.781450 3.448358 6.494670 1.095492 8.070033 2.178510 7.769109 5.599874 5.132624 4.792794 2.507914 7.748256 7.420438 7.208528 7.062740 4.351196 6.547616 0.000000 7.334702 5.598168 7.798932 4.831067 5.796279 3.428484 5.476946 5.364427 3.910114 7.193428 2.179780 5.232284 6.495698 3.445721 8.069718 1.095606 7.768436 2.177860 6.858526 5.118629 6.548611 7.742334 2.500928 4.366605 6.148822 5.370266 6.552940 4.349367 9.142149 0.000000 6.707060 6.003920 7.006521 5.427567 3.910505 5.778354 6.247711 3.428010 4.785318 3.449056 7.119654 7.749043 2.177725 5.454132 2.176740 7.580547 1.095666 6.861143 6.450552 5.968795 6.161893 4.348869 7.952052 8.077611 8.356044 8.148664 2.511338 5.106243 2.499690 8.670968 0.000000 7.448319 6.140062 8.482768 5.435283 5.772500 3.919530 6.371397 4.780188 3.428589 7.116531 3.449875 6.680373 5.452127 2.177894 7.579588 2.177142 6.859356 1.095695 7.373054 5.962145 7.370833 7.947310 4.345114 5.956261 7.618385 7.001650 5.108516 2.511587 8.670335 2.500857 7.539717 0.000000 0.3940797 0.2975992 0.2304885 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 53087 LenC2= 9477 LenP2D= 31033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1226.54503412477 -1226.26936931022 0.275664814549 -1226.74067058190 -0.471301271679 -1226.76395676079 -0.023286178895 -1226.89940131394 -0.135444553152 -1226.91450862169 -0.015107307743 -1226.91560957070 -0.001100949010 -1226.91611544224 -0.000505871546 -1226.91613799777 -0.000022555524 -1226.91624222316 -0.000104225391 -1226.91624232650 -0.000000103342 -1226.91624238885 -0.000000062349 -1226.91624266996 -0.000000281108 -1226.91624271384 -0.000000043884 -1226.91624271790 -0.000000004062 -1226.91624271801 -0.000000000105 -1226.91624271802 -0.000000000012 -1226.91624272 17 1.223022017680e+03 -5.885090876175e+03 1.932439475097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.82967302e-01 -2.41974050e-01 -6.26447566e-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 17 8 8 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 0.002895207 0.000062679 0.031601117 0.006216095 0.005494453 0.052373939 -0.022514914 0.009148956 -0.003278921 0.016500903 -0.000245604 0.016044608 -0.005882811 -0.006589181 -0.002854725 -0.005219694 0.007940331 -0.005661261 -0.004686205 -0.006665810 -0.042430885 -0.004423924 0.000027312 -0.004804039 -0.005064541 0.001317790 -0.004124459 -0.004999282 0.000677883 -0.005345209 -0.000411398 -0.006246907 -0.005775518 -0.018364224 -0.001661084 -0.019715401 0.009930294 0.003138061 0.007783957 0.008328782 -0.005999346 0.008259130 0.005875648 0.012935503 0.002579286 0.002997109 -0.012813151 0.004929999 0.005158223 0.008171322 0.002763531 0.001384431 -0.009462325 0.004087411 0.012136613 -0.002357448 -0.034129725 -0.008316612 0.001341270 -0.007884832 -0.002467331 0.006593469 -0.001774238 -0.005041441 0.003774630 -0.005253414 -0.005428550 -0.000061308 -0.004285083 0.004006726 -0.004122618 0.002985301 -0.004207170 0.002393556 0.001902653 0.006313132 -0.004610171 -0.001986476 0.004436819 -0.003456536 0.004709403 0.005541753 0.001947021 0.004303501 0.000696154 0.006178948 -0.000642614 -0.001714317 -0.005960129 -0.000156925 0.003908278 0.003930223 0.002618280 0.002416248 -0.004821787 0.003161611 0.052373939 0.010674716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1226.94007158219 -1226.94008605262 -0.000014470423 -1226.94008596195 0.000000090668 -1226.94008613279 -0.000000170845 -1226.94008617788 -0.000000045081 -1226.94008618681 -0.000000008931 -1226.94008618694 -0.000000000136 -1226.94008618698 -0.000000000039 -1226.94008618694 0.000000000040 -1226.94008619 9 1.221841112042e+03 -5.838280864559e+03 1.909763241221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 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 -100.709044 -18.837292 -18.798809 -10.082216 -9.992582 -9.938316 -9.920907 -9.919778 -9.918366 -9.918076 -9.913957 -9.913648 -9.912513 -9.912432 -9.912241 -9.912098 -9.911943 -9.911687 -9.911013 -9.187764 -7.013608 -7.000494 -6.998933 -1.046265 -0.972937 -0.819798 -0.777771 -0.773639 -0.748732 -0.719027 -0.694659 -0.680305 -0.653496 -0.639689 -0.599556 -0.580367 -0.546469 -0.534007 -0.526643 -0.510368 -0.474131 -0.464865 -0.449953 -0.442092 -0.436772 -0.427094 -0.413251 -0.406858 -0.402354 -0.394533 -0.386112 -0.382158 -0.378447 -0.368668 -0.354974 -0.353608 -0.333567 -0.329924 -0.321149 -0.317885 -0.311749 -0.298985 -0.295364 -0.287018 -0.284395 -0.277731 -0.260023 -0.258368 -0.232509 -0.228466 -0.201671 -0.069104 -0.062007 -0.053757 -0.045405 -0.034725 -0.006845 0.043091 0.065412 0.067210 0.083435 0.093959 0.101379 0.112329 0.120982 0.123909 0.127258 0.128426 0.134668 0.135695 0.142682 0.149097 0.161241 0.162830 0.179824 0.186111 0.189079 0.198317 0.208357 0.214833 0.222035 0.225318 0.238906 0.239994 0.242895 0.255256 0.263495 0.271799 0.276347 0.284201 0.291190 0.294277 0.302353 0.319255 0.322296 0.327352 0.346427 0.347368 0.348236 0.355462 0.358591 0.365441 0.366788 0.370135 0.378492 0.385736 0.390252 0.397010 0.401129 0.406886 0.410847 0.419219 0.424729 0.431819 0.436982 0.442201 0.454208 0.463248 0.468406 0.487227 0.504968 0.506256 0.507884 0.529295 0.546195 0.554801 0.565042 0.585075 0.593622 0.598814 0.604447 0.618738 0.619906 0.637609 0.642934 0.649109 0.664034 0.686254 0.687001 0.714822 0.717682 0.731772 0.741417 0.774514 0.795982 0.818582 0.825367 0.833332 0.860175 0.890423 0.894382 0.926133 0.933819 0.954250 0.960561 0.969843 0.979364 0.995572 1.007090 1.018228 1.026699 1.063839 1.072524 1.111815 1.134896 1.136410 1.154758 1.174436 1.178726 1.194442 1.208740 1.236686 1.260397 1.270449 1.314183 1.373080 1.446751 1.475659 1.491681 1.602590 1.732250 5.872128 5.883491 5.896620 8.744670 22.279496 22.317495 22.444608 22.492061 22.545184 22.572843 22.588573 22.614575 22.619677 22.664105 22.671204 22.707752 22.720867 22.733254 22.787409 22.810234 41.471358 41.491871 217.636557 137.016880 29.115234 29.116791 15.958382 15.959809 15.955769 15.952829 15.952446 15.952511 15.951651 15.954277 15.954233 15.955649 15.955726 15.955709 15.956042 15.955299 15.954863 15.955434 21.398332 20.479112 20.497036 20.498758 2.523995 2.822465 1.466242 2.555386 1.494839 1.843362 1.589578 1.605930 1.628796 1.671128 1.538736 1.839376 1.496467 1.606184 1.522208 1.411414 1.516609 1.268598 1.899020 1.262876 1.661593 1.450474 1.871695 1.434161 1.375885 1.344874 1.283599 1.372060 1.458454 1.290708 1.272063 1.293782 1.402367 1.171761 1.821597 0.995704 1.452003 1.575494 1.541021 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0.86709 0.33505 -0.04137 0.37230 0.59848 -0.64173 -0.10667 0.41559 0.18472 0.05966 0.82875 0.82174 0.14826 -0.42157 -0.20147 -0.08384 -0.35524 -0.39537 -0.48488 0.30599 0.63135 0.31737 0.02185 -0.57321 -1.01219 -0.32590 0.36022 -0.50755 -0.02318 -0.88971 0.27440 1.99105 1.83433 0.08350 0.35929 -1.60924 -1.22807 0.79473 -0.81989 -1.17376 0.92871 1.40407 -1.47411 2.04604 0.42739 0.11933 -0.24871 0.00379 0.00608 -0.00050 0.00744 -0.07536 0.01618 -0.00042 0.05749 -0.02395 0.06026 0.00951 -0.07954 0.07611 -0.00294 -0.02270 -0.08188 -0.09182 0.00761 0.00250 0.04335 0.00044 -0.00634 0.00153 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74387 1.22397 0.97500 1.01033 1.09843 0.90843 1.80250 1.80243 1.78176 0.22749 0.22750 0.22910 0.91827 0.91730 0.65264 0.97021 0.96986 0.57825 1.13246 0.85919 0.95889 0.89311 1.15889 1.17917 1.06582 0.33406 0.35532 0.25959 1.13258 0.85909 0.98417 0.84527 1.09512 1.08131 1.18990 0.32774 0.31629 0.33677 1.17426 0.81391 0.71795 0.68166 0.85604 0.87145 0.92404 0.02463 0.15975 0.22966 1.17437 0.81372 0.75166 0.44283 0.83991 0.91760 0.83319 0.02053 -0.08985 -0.04443 1.17437 0.81373 0.75252 0.42995 0.84657 0.91222 0.82947 0.05342 -0.08339 -0.01424 1.17456 0.81393 0.75201 0.57761 0.90020 0.96573 0.64226 0.03698 0.13219 -0.01877 1.17435 0.81371 0.75436 0.46367 0.85932 0.90774 0.84337 0.03158 -0.04581 0.03254 1.17435 0.81371 0.75437 0.46606 0.85447 0.91118 0.84277 0.03123 -0.05273 0.05105 1.17435 0.81401 0.74819 0.56784 0.85767 0.92003 0.84819 0.20972 0.06133 0.24366 1.17435 0.81400 0.74924 0.56548 0.85505 0.91857 0.85082 0.22184 0.03150 0.22869 1.17419 0.81430 0.72391 0.71105 0.90619 0.90441 0.91970 0.19705 0.17447 0.20353 1.17436 0.81402 0.74983 0.55334 0.85617 0.91567 0.84674 0.19327 0.07588 0.21300 1.17436 0.81402 0.74980 0.55368 0.85960 0.91478 0.84487 0.21572 0.06533 0.20783 1.17442 0.81415 0.75522 0.52887 0.83808 0.93462 0.82838 0.09357 0.15473 0.12144 1.17441 0.81414 0.75466 0.53062 0.83792 0.93407 0.83080 0.10827 0.14702 0.11987 1.17442 0.81413 0.75555 0.52964 0.84985 0.91697 0.83407 0.16832 0.03555 0.15389 1.17442 0.81413 0.75539 0.53068 0.84225 0.92385 0.83556 0.13533 0.06096 0.15951 1.17465 0.81416 0.81038 0.31534 0.79886 0.79726 0.83745 0.14177 0.14396 0.06299 0.50592 0.23577 0.51371 0.23043 0.51634 0.24194 0.51826 0.24096 0.50820 0.23552 0.50815 0.23954 0.50706 0.27372 0.51592 0.24294 0.51598 0.24270 0.51564 0.25564 0.51586 0.25689 0.51570 0.25585 0.51579 0.25582 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 Cl O O 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 -0.037324 -0.196492 -0.168248 -0.453351 0.340473 0.285365 0.023307 0.165175 0.153541 -0.444989 -0.409546 -0.728814 -0.392266 -0.399988 -0.243489 -0.251794 -0.232405 -0.232091 0.103175 0.258314 0.255861 0.241723 0.240780 0.256284 0.252304 0.219224 0.241142 0.241323 0.228713 0.227248 0.228459 0.228386 0.00000 7.72139592e-01 -6.60560746e-01 -1.07496930e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9626 -1.6790 -2.7323 3.7598 -122.1469 -108.8695 -113.6104 9.3061 13.8924 -1.7567 -7.2713 6.0061 1.2652 9.3061 13.8924 -1.7567 103.7935 -46.0265 -60.8463 51.3487 -39.0912 -5.4543 23.2860 -12.5388 -17.0786 -2.6266 -3193.1368 -2520.7105 -1140.2846 329.1506 183.5156 259.3528 -142.0248 106.4210 -108.9125 -1018.9488 -686.1851 -665.2197 -37.5407 86.8715 61.7353 0 -1226.9400862 4.036E-9 1.373E-5 -5.4060482,4.4653877,0.9406605,6.9188862,10.3286629,-1.3060635 C01 [X(C16H13Cl1O2)] 0.7721396 -0.6605607 -1.0749693 @ -0.000003148 0.000000203 0.000010267 -0.000017417 0.000034004 0.000049283 -0.000018092 0.000022399 -0.000005255 -0.000044819 0.000014423 -0.000013929 0.000016382 0.000009897 0.000014182 0.000008690 -0.000018624 0.000013110 0.000022975 -0.000032541 -0.000051572 -0.000009265 -0.000006879 -0.000003437 0.000000751 0.000007123 -0.000009782 -0.000011500 -0.000001797 -0.000004734 -0.000014138 0.000018628 -0.000002150 0.000017627 0.000001409 0.000007959 0.000002447 0.000000234 0.000003618 0.000005120 0.000001795 0.000000238 0.000002371 0.000005201 0.000000773 0.000011443 -0.000008108 0.000002240 -0.000000514 0.000002736 -0.000001729 -0.000001209 -0.000003006 0.000000975 0.000037968 -0.000044262 -0.000003677 0.000009160 -0.000003312 -0.000000426 -0.000005793 0.000002832 0.000002718 -0.000002210 0.000000498 -0.000001048 -0.000004293 -0.000000387 -0.000001659 -0.000003330 -0.000006859 -0.000001101 -0.000006398 -0.000001711 -0.000002907 -0.000000599 0.000000933 -0.000002253 0.000002578 0.000002218 -0.000000137 0.000003232 0.000000267 0.000000045 -0.000001484 0.000001992 -0.000000800 0.000001140 -0.000001003 -0.000000167 0.000000105 0.000001820 -0.000000011 0.000002222 -0.000000123 0.000001362 259.6229999999999 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000115102 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.6229999999999 0 1 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14483.inp" -scrdir="/scratch/" chk=000115102-Freq.chk nprocshared=12 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 000115102 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 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 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| 0.000120 0.000046 0.049872 0.013714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.800859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1479.7364001464 224 520 224 71 71 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 32 32 32 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 0 259.6229999999999 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.613670 0.000000 2.728904 2.347431 0.000000 4.970599 2.450920 4.202654 0.000000 4.960034 2.921146 4.454124 1.533143 0.000000 5.260960 2.984935 5.182034 1.534147 2.391251 0.000000 4.070494 1.525641 2.839829 1.548229 2.551839 2.627176 0.000000 5.196668 3.527117 5.392689 2.426897 1.424642 2.362129 3.574246 0.000000 5.377232 3.560028 5.780673 2.424978 2.354686 1.428222 3.607165 1.475125 0.000000 5.292557 3.604685 4.429439 2.652449 1.404560 3.775770 3.227931 2.459339 3.689683 0.000000 5.937176 3.763922 5.938860 2.665398 3.779331 1.406332 3.392463 3.692896 2.456398 5.141901 0.000000 4.741614 2.470236 3.404735 2.623509 3.958764 3.262887 1.530417 4.864690 4.534608 4.699592 3.404844 0.000000 5.733903 4.569949 6.180618 3.765647 2.461823 3.746845 4.799760 1.411593 2.626599 2.858117 5.022988 6.180841 0.000000 6.114127 4.640614 6.938429 3.766036 3.736996 2.467826 4.864066 2.620091 1.411225 5.017984 2.855102 5.598605 3.314963 0.000000 5.813883 4.622159 5.353990 3.905012 2.430329 4.758514 4.540301 2.817289 4.271818 1.418203 6.162512 6.047867 2.460437 5.405222 0.000000 6.606091 4.791088 7.067478 3.915725 4.757401 2.435741 4.700176 4.270561 2.814575 6.160458 1.418162 4.723164 5.406553 2.457002 6.992094 0.000000 6.016284 5.025605 6.153036 4.332916 2.814912 4.744937 5.181724 2.432542 3.860448 2.461306 6.111378 6.673790 1.414664 4.707649 1.416880 6.673468 0.000000 6.680122 5.154719 7.501648 4.340776 4.740579 2.823915 5.300726 3.857310 2.433027 6.109210 2.461557 5.664194 4.708224 1.414113 6.673827 1.415945 6.082791 0.000000 1.854875 1.360965 1.234464 3.636389 3.872287 4.339215 2.446571 4.564550 4.817349 4.148925 5.095991 3.185419 5.382885 5.872262 5.027765 6.097760 5.575976 6.430437 0.000000 5.967554 3.395357 4.828997 1.110989 2.185733 2.181586 2.128094 3.170833 3.166720 3.011900 3.002316 2.816729 4.438786 4.431926 4.318310 4.308215 4.888890 4.882957 4.477083 0.000000 4.303698 2.123683 2.454596 2.176744 2.738579 3.545923 1.106648 4.005236 4.378130 2.900451 4.426325 2.177090 5.058403 5.719313 4.229005 5.751966 5.136475 6.290417 2.512243 2.484946 0.000000 5.527423 3.793439 4.110084 2.951552 2.185947 4.333902 3.163261 3.461051 4.539484 1.096808 5.602470 4.513657 3.954848 5.920981 2.181897 6.767429 3.451850 6.900179 4.136621 3.068101 2.495508 0.000000 6.259602 3.991472 5.921727 2.970741 4.343858 2.185604 3.372716 4.545609 3.458000 5.607094 1.095057 2.919906 5.927700 3.949719 6.772852 2.177452 6.904557 3.448070 5.233753 3.054037 4.373724 5.875847 0.000000 4.751134 2.652947 4.016016 2.955956 4.342476 3.046200 2.181035 4.963640 4.327528 5.309135 2.812910 1.101661 6.315028 5.168469 6.586944 3.977060 7.010939 5.011864 3.525042 3.295463 3.089339 5.309870 2.276570 0.000000 4.589793 2.785824 2.932265 3.556247 4.725406 4.289704 2.176379 5.700027 5.483566 5.263223 4.438117 1.103162 6.940417 6.548930 6.583182 5.697205 7.311442 6.627690 3.017873 3.769657 2.443939 4.931699 3.921522 1.791100 0.000000 5.813471 3.439055 4.258406 2.842998 4.263683 3.545042 2.173795 5.250751 4.909398 4.957522 3.568403 1.105291 6.595516 5.982592 6.361221 4.935710 7.058261 5.982440 4.184479 2.588606 2.597325 4.668262 2.888556 1.793149 1.787569 0.000000 6.251223 5.316214 7.047071 4.613190 3.460277 4.281113 5.677635 2.187207 2.947439 3.953744 5.399641 6.982661 1.095640 3.149235 3.452678 5.503034 2.182616 4.554466 6.150354 5.305344 6.043436 5.050451 6.399408 6.981853 7.771052 7.425542 0.000000 6.532925 5.364339 7.585299 4.609636 4.265783 3.465074 5.718817 2.934890 2.185960 5.390748 3.950715 6.580706 3.142385 1.095672 5.497358 3.449725 4.549070 2.181998 6.495931 5.296027 6.491122 6.390185 5.045199 6.189377 7.496255 6.999835 2.623168 0.000000 6.385202 5.401742 5.733755 4.819664 3.424619 5.796849 5.293910 3.912738 5.365712 2.180797 7.195678 6.781451 3.448357 6.494670 1.095491 8.070033 2.178510 7.769109 5.599874 5.132624 4.792795 2.507914 7.748256 7.420438 7.208528 7.062740 4.351196 6.547616 0.000000 7.334702 5.598169 7.798932 4.831067 5.796279 3.428485 5.476947 5.364427 3.910115 7.193428 2.179781 5.232285 6.495698 3.445721 8.069718 1.095606 7.768436 2.177860 6.858526 5.118629 6.548612 7.742334 2.500928 4.366605 6.148822 5.370266 6.552941 4.349367 9.142149 0.000000 6.707060 6.003920 7.006522 5.427567 3.910505 5.778354 6.247712 3.428010 4.785318 3.449056 7.119654 7.749043 2.177725 5.454132 2.176740 7.580547 1.095666 6.861143 6.450552 5.968795 6.161893 4.348869 7.952052 8.077611 8.356044 8.148664 2.511338 5.106242 2.499690 8.670968 0.000000 7.448319 6.140063 8.482768 5.435283 5.772500 3.919530 6.371397 4.780189 3.428589 7.116531 3.449875 6.680373 5.452127 2.177894 7.579588 2.177142 6.859356 1.095695 7.373053 5.962145 7.370834 7.947310 4.345113 5.956261 7.618385 7.001650 5.108516 2.511587 8.670335 2.500856 7.539717 0.000000 C16H13ClO2 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 0 259.6229999999999 AuxInfo=1/0/N:12,17,18,15,16,13,14,10,11,7,8,9,5,6,4,19,1,3,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:32ClOO1CC3C3CC3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s4;s2s4;s5;s6s8;s5;s6;s7;s8;s9;s10;s11;s13s15;s14s16;s1s2s3;s4;s7;s10;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3940797 0.2975992 0.2304885 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= 10440 NPrTT= 53087 LenC2= 9477 LenP2D= 31033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.85D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1226.60485853817 -1226.33181205992 0.273046478250 -1226.75349293298 -0.421680873067 -1226.72933173671 0.024161196278 -1226.89920250829 -0.169870771584 -1226.93740782704 -0.038205318745 -1226.93924911323 -0.001841286191 -1226.93997096810 -0.000721854872 -1226.94005240842 -0.000081440323 -1226.94012181616 -0.000069407735 -1226.94011995305 0.000001863110 -1226.94012240551 -0.000002452467 -1226.94012244203 -0.000000036513 -1226.94012251073 -0.000000068703 -1226.94012251927 -0.000000008545 -1226.94012251947 -0.000000000196 -1226.94012251949 -0.000000000015 -1226.94012251947 0.000000000013 -1226.94012252 18 1.221840853657e+03 -5.838280406995e+03 1.909763030673e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323401342. IVT= 173542 IEndB= 173542 NGot= 2818572288 MDV= 2500866147 LenX= 2500866147 LenY= 2500815530 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237373. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 4.32D+02 1.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 9.01D+01 3.51D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 4.67D-01 1.08D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 6.83D-04 3.62D-03. 77 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 1.52D-07 3.21D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 1.13D-11 3.11D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 2.98D-15 5.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 476 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.515 -33.999 219.428 36.095 9.472 160.728 313.461 -80.986 417.200 112.774 27.288 338.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2247.200S 2017-08-29T05:39:35.000+02:00 -100.70905 -18.83729 -18.79881 -10.08222 -9.99259 -9.93833 -9.92091 -9.91978 -9.91836 -9.91808 -9.91396 -9.91364 -9.91252 -9.91243 -9.91224 -9.91210 -9.91195 -9.91169 -9.91102 -9.18777 -7.01362 -7.00050 -6.99894 -1.04627 -0.97294 -0.81980 -0.77777 -0.77365 -0.74874 -0.71903 -0.69466 -0.68030 -0.65350 -0.63969 -0.59956 -0.58037 -0.54647 -0.53401 -0.52665 -0.51037 -0.47414 -0.46487 -0.44996 -0.44209 -0.43677 -0.42709 -0.41325 -0.40686 -0.40235 -0.39453 -0.38611 -0.38216 -0.37845 -0.36867 -0.35497 -0.35361 -0.33357 -0.32992 -0.32115 -0.31789 -0.31175 -0.29899 -0.29536 -0.28702 -0.28440 -0.27773 -0.26002 -0.25837 -0.23250 -0.22846 -0.20167 -0.06910 -0.06201 -0.05376 -0.04541 -0.03472 -0.00685 0.04309 0.06541 0.06721 0.08343 0.09395 0.10138 0.11233 0.12097 0.12391 0.12726 0.12842 0.13466 0.13570 0.14268 0.14909 0.16124 0.16284 0.17982 0.18610 0.18908 0.19832 0.20835 0.21484 0.22204 0.22531 0.23890 0.24001 0.24289 0.25526 0.26349 0.27182 0.27638 0.28419 0.29119 0.29429 0.30235 0.31924 0.32229 0.32734 0.34645 0.34736 0.34825 0.35546 0.35859 0.36544 0.36678 0.37012 0.37849 0.38574 0.39025 0.39699 0.40109 0.40686 0.41081 0.41920 0.42474 0.43181 0.43699 0.44219 0.45420 0.46321 0.46839 0.48723 0.50495 0.50625 0.50788 0.52929 0.54620 0.55479 0.56501 0.58504 0.59360 0.59880 0.60445 0.61873 0.61992 0.63760 0.64293 0.64907 0.66404 0.68626 0.68701 0.71482 0.71767 0.73176 0.74146 0.77449 0.79596 0.81855 0.82536 0.83333 0.86018 0.89043 0.89438 0.92614 0.93383 0.95427 0.96056 0.96985 0.97935 0.99562 1.00710 1.01821 1.02668 1.06383 1.07252 1.11180 1.13490 1.13642 1.15476 1.17443 1.17871 1.19445 1.20874 1.23667 1.26042 1.27043 1.31420 1.37306 1.44673 1.47565 1.49169 1.60262 1.73226 5.87211 5.88353 5.89663 8.74468 22.27949 22.31750 22.44461 22.49206 22.54518 22.57284 22.58857 22.61457 22.61968 22.66410 22.67120 22.70775 22.72086 22.73325 22.78741 22.81023 41.47136 41.49187 217.63655 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 Cl O O 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 -0.037306 -0.196529 -0.168270 -0.453817 0.340462 0.285468 0.023472 0.165200 0.153643 -0.445061 -0.409486 -0.728857 -0.392264 -0.400002 -0.243474 -0.251829 -0.232438 -0.232080 0.103213 0.258433 0.255861 0.241733 0.240783 0.256292 0.252311 0.219257 0.241146 0.241310 0.228712 0.227261 0.228477 0.228376 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 Cl O O C C C C C C C C C C C C C C C C -0.037306 -0.196529 -0.168270 -0.195384 0.340462 0.285468 0.279333 0.165200 0.153643 -0.203328 -0.168703 -0.000997 -0.151118 -0.158692 -0.014762 -0.024568 -0.003961 -0.003704 0.103213 0.00000 1.12775299e+00 -1.62208512e-01 -9.43129370e-01 1.74515373e+02 -3.39989993e+01 2.19428277e+02 3.60948735e+01 9.47249904e+00 1.60727841e+02 -0.0014 -0.0014 0.0013 1.2928 6.8709 9.2064 19.9899 28.1802 36.5279 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 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 19.9273 28.1438 36.5189 78.2206 106.1101 116.8044 150.4711 167.2558 202.4623 208.1736 248.6307 275.7853 292.8369 357.8267 406.7032 412.3223 423.0823 432.3761 444.5935 465.0919 510.2049 545.8942 568.4206 610.7240 616.2097 622.3076 661.8208 715.6174 743.5200 745.6081 750.4744 758.7356 786.8155 792.5554 838.6302 849.7218 881.0454 883.7523 937.7689 947.8937 950.7841 985.6182 987.6969 996.9747 1006.6018 1024.0596 1031.1422 1066.0373 1087.6183 1100.3520 1116.7754 1137.1916 1163.0587 1172.0711 1174.8942 1185.5543 1200.1147 1242.4288 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