Gaussian 09 GINC-KIMIK2033 CBGUSER 000288854 EM64L-G09RevD.01 14-Apr-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 353.5336999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22385.inp" -scrdir="/scratch/" chk=000288854.chk nprocshared=4 mem=7GB #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 000288854 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 79 35 16 16 14 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 78.9183361 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 6 7 5 5 21 7 8 9 12 22 10 23 11 24 11 13 14 15 16 17 25 18 26 19 27 20 28 18 29 30 21 31 21 32 1.9953 1.7941 1.2204 1.22 1.48 1.534 1.5183 1.5224 1.5109 1.1229 1.3555 1.0754 1.3552 1.0728 1.499 1.4502 1.4503 1.4046 1.4037 1.3522 1.0889 1.3522 1.0888 1.3944 1.0907 1.3941 1.0936 1.462 1.0905 1.0907 1.4031 1.096 1.4035 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 1 1 1 7 7 8 2 2 2 6 6 12 6 6 10 6 6 11 8 8 11 9 9 10 7 7 15 10 10 17 11 11 18 12 12 19 12 12 20 13 13 18 14 14 17 15 15 21 16 16 21 5 5 19 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 21 21 7 8 9 8 9 9 6 12 22 12 22 22 10 23 23 11 24 24 11 13 13 10 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 18 29 29 17 30 30 21 31 31 21 32 32 19 20 20 124.843 117.5439 117.613 110.0685 107.3273 106.4035 115.5791 113.052 103.7959 110.2832 107.4211 105.9182 112.06 110.3409 110.5972 108.8884 121.8312 129.2582 108.8059 121.8733 129.3116 109.2743 132.0701 118.6556 109.2305 132.1105 118.659 119.2068 120.5607 120.2321 119.4808 117.8716 122.6472 119.4627 117.8951 122.6422 120.0781 120.4646 119.4572 120.1206 120.0434 119.836 121.8576 121.4313 116.711 121.8842 121.41 116.7058 119.1803 120.9857 119.8339 119.1668 120.9707 119.8624 119.3624 119.4165 121.2211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 2 2 6 6 22 22 6 6 23 23 6 6 24 24 8 8 13 13 8 8 11 11 9 9 10 10 7 7 16 16 7 7 15 15 10 10 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 15 15 31 31 16 16 32 32 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 19 20 19 20 2 12 22 2 12 22 2 12 22 10 23 10 23 10 23 11 24 11 24 11 24 15 16 15 16 15 16 11 13 11 13 10 14 10 14 9 14 9 14 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 18 29 18 29 17 30 17 30 21 31 21 31 21 32 21 32 14 30 14 30 5 20 5 20 5 19 5 19 0.2027 -179.7937 -179.9116 0.092 -79.8716 160.5135 36.7984 41.8913 -77.7235 158.5614 161.2986 41.6837 -82.0313 -111.7153 66.7182 125.0648 -56.5017 0.6941 179.1276 112.4178 -66.5735 -126.6504 54.3584 -0.6596 -179.6509 128.5444 -51.2362 -110.178 70.0415 13.3933 -166.3873 -0.4854 179.4336 -178.7666 1.1525 0.3994 -179.5652 179.2922 -0.6724 0.0549 -179.975 -179.8766 0.0934 179.9518 -0.2774 -0.1353 179.6356 179.99 0.0784 0.0282 -179.8835 179.9448 -0.1257 -0.2739 179.6556 -179.9176 0.0295 0.3041 -179.7488 0.0592 179.9508 -179.7003 0.1914 -0.1097 179.9812 179.7976 -0.1115 0.0295 179.9797 -179.9007 0.0495 -0.0888 179.9036 179.9639 -0.0436 0.0688 179.9819 -179.8278 0.0854 -179.8087 0.1877 0.2405 -179.7631 179.8383 -0.158 -0.1542 179.8494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 192 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= 11476 NPrTT= 58088 LenC2= 10264 LenP2D= 33325. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 5.30D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00629 0.00631 0.01156 0.01206 0.01497 0.01582 0.01607 0.01644 0.01717 0.01799 0.01803 0.01992 0.02017 0.02022 0.02082 0.02095 0.02098 0.02105 0.02111 0.02118 0.02126 0.02186 0.02409 0.04382 0.05024 0.06083 0.06952 0.09594 0.10496 0.10694 0.12987 0.14828 0.15419 0.15971 0.15992 0.15999 0.16000 0.16000 0.16001 0.16021 0.16032 0.16041 0.18046 0.19778 0.20836 0.21935 0.22005 0.22017 0.22368 0.23124 0.23689 0.24185 0.24633 0.24999 0.25001 0.25564 0.26291 0.29007 0.29505 0.30517 0.31112 0.31380 0.32661 0.33063 0.34125 0.34134 0.34544 0.34742 0.34752 0.34766 0.34946 0.35025 0.36147 0.36688 0.36728 0.37606 0.38210 0.41213 0.41863 0.45073 0.45515 0.45587 0.46834 0.49501 0.52269 0.52499 0.53597 0.74769 0.95283 RFO step: Lambda=-1.17883296D-07. 1 2 0.00096699 0.00000019 0.00000023 0.00000021 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.93126 3.61130 2.44073 2.44007 2.80493 2.91889 2.86150 2.87464 2.86775 2.08010 2.61390 2.05883 2.61221 2.06050 2.83320 2.73930 2.73937 2.68220 2.68306 2.61353 2.06945 2.61382 2.06931 2.66009 2.07058 2.65696 2.06571 2.76546 2.07070 2.07072 2.66692 2.06525 2.66913 2.06544 2.16584 2.05847 2.05887 1.88131 1.86065 1.84412 2.06403 1.96696 1.83265 1.92772 1.90753 1.80188 1.97978 1.90699 1.93177 1.89115 2.14280 2.24877 1.88954 2.15246 2.24084 1.90663 2.29332 2.08321 1.90474 2.29445 2.08394 2.07327 2.12612 2.08379 2.07385 2.09440 2.11494 2.07328 2.09516 2.11475 2.10891 2.08978 2.08449 2.10367 2.08654 2.09286 2.12596 2.09586 2.06137 2.12612 2.09530 2.06176 2.06694 2.12928 2.08696 2.07282 2.12658 2.08377 2.07593 2.07725 2.12996 0.00728 3.13962 -3.13685 -0.00452 -1.17258 2.96229 0.79804 0.93723 -1.21109 2.90784 3.08253 0.93422 -1.23004 -1.94329 1.16829 2.21953 -0.95207 0.00819 3.11977 1.96076 -1.15488 -2.27226 0.89529 -0.00247 -3.11811 2.10721 -1.03259 -2.01659 1.12680 0.13411 -3.00569 -0.01060 3.12431 -3.11979 0.01511 -0.00371 -3.13354 3.11021 -0.01961 0.00923 3.14071 -3.12660 0.00487 -3.13838 0.00006 -0.00403 3.13441 3.12674 -0.01415 -0.00209 3.14020 3.12169 -0.02058 -0.02165 3.11926 -3.11899 0.03886 0.02441 -3.10093 0.00056 3.14097 -3.13785 0.00256 -0.00143 3.14085 3.13945 -0.00145 0.00441 -3.14014 -3.13651 0.00213 -0.00989 3.13884 3.11539 -0.01906 0.00233 -3.13995 -3.13811 0.00280 -3.14056 0.01058 0.00392 -3.12812 -3.13990 -0.00786 -0.00527 3.12676 0.00000 -0.00003 0.00005 0.00006 0.00009 0.00007 0.00000 -0.00007 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 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 -0.00001 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 0.00000 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 -0.00026 0.00000 0.00000 0.00041 0.00033 0.00008 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00009 -0.00001 -0.00007 -0.00001 0.00005 -0.00002 -0.00003 -0.00007 0.00011 0.00008 -0.00017 0.00015 -0.00007 0.00011 0.00011 0.00005 0.00000 -0.00013 -0.00013 0.00004 -0.00007 0.00004 0.00003 -0.00008 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00007 0.00000 0.00007 -0.00009 0.00003 0.00006 -0.00008 -0.00007 0.00014 0.00006 0.00012 0.00021 0.00027 0.00010 -0.00012 0.00014 0.00007 -0.00015 0.00012 -0.00004 -0.00026 0.00001 -0.00025 -0.00008 -0.00013 0.00004 -0.00015 0.00003 0.00024 0.00023 0.00028 0.00027 0.00011 0.00010 0.00033 0.00022 0.00055 0.00044 0.00028 0.00017 0.00013 0.00011 -0.00006 -0.00007 -0.00003 -0.00007 -0.00003 -0.00006 -0.00006 -0.00003 -0.00005 -0.00002 0.00004 -0.00001 0.00002 -0.00003 0.00005 0.00007 0.00001 0.00003 0.00000 -0.00001 0.00012 0.00011 -0.00001 -0.00003 -0.00013 -0.00014 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00004 0.00007 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00006 -0.00003 0.00003 -0.00001 0.00005 0.00006 0.00011 0.00006 0.00007 0.00008 -0.00004 -0.00008 -0.00024 -0.00011 0.00001 0.00005 -0.00003 0.00006 -0.00005 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00002 -0.00006 -0.00001 -0.00001 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00021 -0.00010 -0.00017 0.00028 -0.00001 0.00016 -0.00001 -0.00011 0.00003 0.00032 -0.00020 -0.00006 -0.00011 0.00002 0.00008 -0.00006 0.00010 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00013 0.00013 0.00000 0.00000 0.00005 -0.00005 -0.00002 0.00007 -0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00012 0.00006 0.00006 -0.00010 0.00007 0.00002 -0.00007 -0.00010 0.00017 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-0.00003 -0.00010 -0.00003 0.00002 0.00000 -0.00001 -0.00028 0.00001 -0.00008 0.00011 0.00013 0.00009 0.00009 0.00000 0.00008 0.00032 -0.00033 -0.00019 -0.00007 -0.00005 0.00012 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00014 0.00014 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00006 -0.00003 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00020 0.00006 0.00014 -0.00019 0.00010 0.00009 -0.00015 -0.00017 0.00031 0.00049 0.00035 0.00043 0.00028 0.00022 -0.00008 0.00018 0.00008 -0.00022 0.00004 0.00042 0.00012 0.00039 -0.00013 -0.00002 0.00016 0.00027 -0.00018 -0.00007 0.00022 0.00023 -0.00010 -0.00010 0.00020 0.00021 -0.00061 0.00001 -0.00026 0.00036 -0.00060 0.00002 0.00009 0.00015 -0.00002 0.00004 -0.00015 -0.00015 -0.00016 -0.00016 0.00004 0.00004 -0.00001 -0.00002 -0.00003 -0.00011 0.00003 -0.00005 -0.00001 0.00006 -0.00001 0.00006 0.00023 0.00036 -0.00037 -0.00024 -0.00030 -0.00028 0.00033 0.00034 -0.00003 -0.00009 0.00005 -0.00001 0.00002 0.00005 -0.00005 -0.00002 0.00021 0.00018 0.00008 0.00005 -0.00011 -0.00002 -0.00013 -0.00003 0.00000 -0.00003 0.00006 0.00003 -0.00014 0.00001 -0.00011 0.00004 0.00010 -0.00006 0.00000 -0.00015 3.93133 3.61115 2.44079 2.44014 2.80542 2.91918 2.86150 2.87438 2.86768 2.08014 2.61394 2.05879 2.61226 2.06045 2.83311 2.73928 2.73936 2.68217 2.68307 2.61354 2.06942 2.61382 2.06929 2.66019 2.07057 2.65701 2.06569 2.76542 2.07069 2.07071 2.66676 2.06522 2.66904 2.06540 2.16585 2.05847 2.05886 1.88102 1.86067 1.84403 2.06414 1.96709 1.83274 1.92781 1.90753 1.80196 1.98010 1.90667 1.93159 1.89108 2.14276 2.24889 1.88952 2.15248 2.24085 1.90662 2.29333 2.08322 1.90476 2.29441 2.08396 2.07312 2.12626 2.08380 2.07384 2.09444 2.11490 2.07326 2.09522 2.11471 2.10895 2.08975 2.08449 2.10370 2.08654 2.09283 2.12595 2.09585 2.06138 2.12613 2.09529 2.06176 2.06674 2.12934 2.08710 2.07263 2.12668 2.08385 2.07579 2.07708 2.13028 0.00778 3.13996 -3.13642 -0.00423 -1.17236 2.96221 0.79822 0.93731 -1.21131 2.90789 3.08296 0.93434 -1.22965 -1.94342 1.16827 2.21969 -0.95181 0.00801 3.11970 1.96098 -1.15465 -2.27236 0.89519 -0.00227 -3.11791 2.10660 -1.03258 -2.01685 1.12715 0.13351 -3.00567 -0.01050 3.12446 -3.11981 0.01516 -0.00386 -3.13369 3.11006 -0.01977 0.00927 3.14074 -3.12662 0.00485 -3.13842 -0.00005 -0.00400 3.13437 3.12673 -0.01409 -0.00210 3.14026 3.12192 -0.02022 -0.02203 3.11902 -3.11928 0.03858 0.02474 -3.10058 0.00053 3.14088 -3.13779 0.00256 -0.00142 3.14090 3.13940 -0.00147 0.00462 -3.13996 -3.13643 0.00217 -0.01001 3.13883 3.11526 -0.01909 0.00233 -3.13998 -3.13805 0.00283 -3.14070 0.01060 0.00381 -3.12808 -3.13980 -0.00792 -0.00527 3.12661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000018 0.003927 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.460044e-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 1 2 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 6 7 5 5 21 7 8 9 12 22 10 23 11 24 11 13 14 15 16 17 25 18 26 19 27 20 28 18 29 30 21 31 21 32 2.0803 1.911 1.2916 1.2912 1.4843 1.5446 1.5142 1.5212 1.5175 1.1007 1.3832 1.0895 1.3823 1.0904 1.4993 1.4496 1.4496 1.4194 1.4198 1.383 1.0951 1.3832 1.095 1.4077 1.0957 1.406 1.0931 1.4634 1.0958 1.0958 1.4113 1.0929 1.4124 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 1 1 1 7 7 8 2 2 2 6 6 12 6 6 10 6 6 11 8 8 11 9 9 10 7 7 15 10 10 17 11 11 18 12 12 19 12 12 20 13 13 18 14 14 17 15 15 21 16 16 21 5 5 19 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 21 21 7 8 9 8 9 9 6 12 22 12 22 22 10 23 23 11 24 24 11 13 13 10 14 14 15 16 16 17 25 25 18 26 26 19 27 27 20 28 28 18 29 29 17 30 30 21 31 31 21 32 32 19 20 20 124.0932 117.9419 117.9647 107.7909 106.6074 105.6602 118.2604 112.6983 105.0033 110.4504 109.2933 103.2403 113.4331 109.2625 110.6826 108.3552 122.7735 128.8449 108.2626 123.327 128.3909 109.242 131.3977 119.3592 109.1335 131.4621 119.4012 118.7895 121.8179 119.3926 118.8226 120.0 121.1772 118.7901 120.0438 121.1661 120.8318 119.7359 119.4324 120.5316 119.5498 119.9121 121.8084 120.0837 118.108 121.8179 120.0521 118.13 118.4269 121.9989 119.5739 118.7637 121.8441 119.391 118.9423 119.0176 122.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 3 4 4 1 1 1 8 8 8 9 9 9 1 1 7 7 9 9 1 1 7 7 8 8 2 2 6 6 22 22 6 6 23 23 6 6 24 24 8 8 13 13 8 8 11 11 9 9 10 10 7 7 16 16 7 7 15 15 10 10 25 25 11 11 26 26 12 12 27 27 12 12 28 28 13 13 29 29 15 15 31 31 16 16 32 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 19 20 19 20 2 12 22 2 12 22 2 12 22 10 23 10 23 10 23 11 24 11 24 11 24 15 16 15 16 15 16 11 13 11 13 10 14 10 14 9 14 9 14 17 25 17 25 18 26 18 26 19 27 19 27 20 28 20 28 18 29 18 29 17 30 17 30 21 31 21 31 21 32 21 32 14 30 14 30 5 20 5 20 5 19 5 0.4172 179.8868 -179.7284 -0.2587 -67.1837 169.7268 45.7243 53.6991 -69.3904 166.607 176.6162 53.5267 -70.4759 -111.3425 66.9381 127.1695 -54.5499 0.4692 178.7498 112.3434 -66.1697 -130.1907 51.2962 -0.1415 -178.6546 120.7341 -59.163 -115.5423 64.5606 7.6839 -172.2131 -0.6071 179.0098 -178.7509 0.866 -0.2127 -179.5386 178.2022 -1.1237 0.5291 179.9492 -179.1411 0.279 -179.816 0.0036 -0.2311 179.5886 179.1491 -0.8107 -0.1199 179.9204 178.8597 -1.1791 -1.2407 178.7205 -178.7048 2.2264 1.3988 -177.67 0.032 179.9644 -179.7855 0.1469 -0.0821 179.9576 179.8771 -0.0832 0.2527 -179.9168 -179.7085 0.1219 -0.5669 179.8425 178.4985 -1.0921 0.1333 -179.9057 -179.8004 0.1606 -179.9407 0.6064 0.2247 -179.2282 -179.903 -0.4505 -0.3022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.5336999999998 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.647564 0.000000 8.983075 7.333483 0.000000 9.022879 7.018879 2.163161 0.000000 8.382255 6.548251 1.220409 1.220042 0.000000 1.995320 2.735025 7.212116 7.074108 6.509033 0.000000 2.904354 1.794117 6.426212 6.433540 5.773347 1.534049 0.000000 2.844478 3.030016 7.710438 7.139923 6.823455 1.518293 2.582588 0.000000 2.831042 4.103004 6.741168 6.769430 6.150703 1.522427 2.549525 2.392784 0.000000 3.686489 4.265920 7.593429 6.928692 6.701545 2.339893 3.529868 1.355506 2.328473 0.000000 3.680621 4.795049 6.991187 6.691014 6.279725 2.341943 3.514793 2.329314 1.355240 1.498969 0.000000 4.264327 2.669255 4.946486 4.947709 4.262502 2.525322 1.510925 3.259168 2.875861 3.802988 3.603828 0.000000 4.972620 5.400251 8.259641 7.292076 7.286666 3.776301 4.893152 2.564131 3.672525 1.450206 2.536707 5.005209 0.000000 4.965018 6.196838 7.159668 6.848794 6.520234 3.778805 4.871749 3.673311 2.564343 2.536802 1.450264 4.711519 2.889948 0.000000 5.035325 3.810621 4.129011 4.725176 3.765017 3.523296 2.515345 4.506921 3.455464 4.891831 4.322331 1.404602 6.096669 5.200064 0.000000 5.109776 3.070472 4.724569 4.131098 3.765309 3.186473 2.531799 3.276056 3.509867 3.607031 3.741854 1.403701 4.491339 4.697844 2.434900 0.000000 5.882015 6.571909 8.349023 7.399571 7.442944 4.695429 5.835584 3.729718 4.172255 2.421057 2.837844 5.755391 1.352168 2.460570 6.652412 5.230096 0.000000 5.878791 6.918033 7.817609 7.181358 7.073467 4.696247 5.826193 4.172438 3.729550 2.837607 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AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534107 0.000000 9.232517 7.527600 0.000000 9.208086 7.259907 2.281471 0.000000 8.551370 6.719627 1.291579 1.291230 0.000000 2.080333 2.846134 7.342951 7.168461 6.574325 0.000000 2.945712 1.911016 6.507565 6.520978 5.808301 1.544610 0.000000 2.901966 3.276884 7.767234 7.140178 6.808642 1.514242 2.625568 0.000000 2.889684 4.246023 7.029046 7.053216 6.390844 1.521197 2.552102 2.408231 0.000000 3.751917 4.579989 7.730127 7.030577 6.780328 2.350613 3.594641 1.383218 2.348872 0.000000 3.750298 5.050055 7.270143 6.968540 6.515202 2.354309 3.559862 2.351164 1.382324 1.499264 0.000000 4.363424 2.805584 5.028354 5.027221 4.291324 2.559900 1.517545 3.258658 3.010953 3.873514 3.742234 0.000000 5.020855 5.753092 8.383227 7.373833 7.353918 3.783887 4.963702 2.581940 3.700417 1.449578 2.545610 5.072389 0.000000 5.020650 6.473295 7.533095 7.252362 6.865334 3.788310 4.913118 3.702786 2.581816 2.546185 1.449613 4.873341 2.921620 0.000000 5.223056 3.888058 4.180863 4.801902 3.778067 3.605875 2.528276 4.536209 3.631563 4.972179 4.481035 1.419362 6.166325 5.379242 0.000000 5.177103 3.297497 4.805654 4.181877 3.780742 3.208050 2.567245 3.247119 3.683036 3.693147 3.934108 1.419813 4.576735 4.948656 2.451238 0.000000 5.947936 6.954687 8.567876 7.609625 7.622157 4.724362 5.924783 3.774445 4.214388 2.438657 2.852983 5.878878 1.383022 2.487794 6.772534 5.405937 0.000000 5.948250 7.264639 8.161593 7.549642 7.389153 4.726101 5.903349 4.215974 3.773698 2.853322 2.438407 5.793315 2.487548 1.383172 6.427019 5.566842 1.463418 0.000000 6.558146 5.035775 2.774069 3.651167 2.494450 4.798831 3.832847 5.507546 4.646750 5.737223 5.235644 2.458475 6.736835 5.882576 1.407660 2.837910 7.186379 6.799404 0.000000 6.517727 4.589299 3.653054 2.776566 2.496417 4.500763 3.855040 4.492315 4.682373 4.658208 4.766799 2.453768 5.303224 5.483117 2.830965 1.406004 5.900322 5.981077 2.470131 0.000000 7.089376 5.299530 2.380746 2.380739 1.484306 5.136191 4.324074 5.462795 5.069440 5.578040 5.335156 2.807023 6.335107 5.908155 2.421689 2.425506 6.769260 6.571944 1.411272 1.412445 0.000000 2.932299 2.413955 6.778146 7.128828 6.264350 2.172381 1.100740 3.527633 2.880666 4.432741 4.130406 2.166685 5.856483 5.407532 2.603129 3.467890 6.732276 6.541257 4.009048 4.618783 4.808684 0.000000 3.265737 3.014551 8.292845 7.488853 7.259670 2.294772 3.046900 1.089484 3.453763 2.233984 3.417938 3.737695 3.034586 4.716866 5.118929 3.546863 4.375429 5.067122 6.079494 4.816065 5.928685 3.987064 0.000000 3.249603 4.759152 6.968430 7.335766 6.519798 2.307713 2.935182 3.456164 1.090368 3.415192 2.229751 3.335552 4.712739 3.028230 3.542397 4.266720 5.061834 4.369258 4.560410 5.142878 5.244004 2.873559 4.463377 0.000000 5.449561 5.860226 8.937572 7.716462 7.823142 4.334489 5.417059 2.913193 4.559301 2.210874 3.542633 5.566846 1.095103 4.016669 6.779537 4.911578 2.163360 3.487155 7.345596 5.648123 6.827210 6.381812 2.964856 5.618350 0.000000 5.450762 7.052997 7.493941 7.509119 7.000201 4.341545 5.335378 4.562109 2.914487 3.543290 2.211322 5.245148 4.016601 1.095033 5.481254 5.504706 3.487216 2.163320 5.921847 5.938563 6.118129 5.646093 5.622033 2.958749 5.111610 0.000000 5.068675 4.130886 4.838147 5.772213 4.658987 3.807793 2.720240 5.003497 3.760584 5.497653 4.838105 2.181266 6.796895 5.734059 1.095704 3.444220 7.383522 6.916490 2.167466 3.926633 3.416599 2.329490 5.626144 3.392770 7.465472 5.693584 0.000000 4.985670 3.076154 5.775804 4.841841 4.662498 3.116648 2.780031 2.697506 3.856794 3.263455 3.917272 2.177536 4.003066 5.014068 3.440275 1.093127 5.015811 5.451334 3.930748 2.169016 3.420146 3.834587 2.739512 4.648561 4.135548 5.747673 4.345318 0.000000 6.938289 7.872322 9.251292 8.119544 8.275759 5.770079 6.950605 4.711328 5.310056 3.441378 3.947536 6.855487 2.152384 3.453362 7.759381 6.252895 1.095767 2.203017 8.082933 6.633239 7.544946 7.793037 5.171259 6.149347 2.499237 4.359326 8.417918 5.797103 0.000000 6.939374 8.335686 8.599642 8.021085 7.904838 5.772416 6.918897 5.311670 4.710741 3.947902 3.441035 6.728999 3.453322 2.152190 7.239482 6.487867 2.203272 1.095777 7.488434 6.753649 7.239309 7.510016 6.154853 5.164486 4.359580 2.498651 7.710590 6.431744 2.496302 0.000000 7.340474 5.948290 2.429069 3.973420 2.691609 5.695143 4.719483 6.511676 5.403277 6.691042 6.039720 3.459864 7.692918 6.554465 2.192332 3.930407 8.040886 7.517816 1.092885 3.450016 2.169916 4.706098 7.125965 5.132647 8.354831 6.433738 2.525357 5.023192 8.931980 8.116032 0.000000 7.279937 5.278730 3.973223 2.429541 2.691148 5.253587 4.753237 4.961946 5.459455 5.012063 5.317762 3.455433 5.378594 5.918016 3.923520 2.189304 5.929478 6.180377 3.448604 1.092982 2.169073 5.603411 5.163329 6.023776 5.580252 6.462706 5.019158 2.527917 6.510190 6.894780 4.333067 0.000000 0.3099422 0.1521525 0.1180039 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= 233 233 233 233 233 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 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= 11476 NPrTT= 58088 LenC2= 10193 LenP2D= 32899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 5.71D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1293.24080064683 -1292.95040676865 0.290393878182 -1287.54271271346 5.407694055186 -1293.43868760318 -5.895974889717 -1293.57904115768 -0.140353554503 -1293.62914769105 -0.050106533370 -1293.63568611977 -0.006538428718 -1293.63888956962 -0.003203449854 -1293.63952294119 -0.000633371561 -1293.63981200804 -0.000289066855 -1293.63985678670 -0.000044778664 -1293.63987630307 -0.000019516370 -1293.63988559477 -0.000009291692 -1293.63988704646 -0.000001451697 -1293.63988731998 -0.000000273521 -1293.63988734369 -0.000000023706 -1293.63988734575 -0.000000002058 -1293.63988734588 -0.000000000132 -1293.63988734591 -0.000000000029 -1293.63988734586 0.000000000051 -1293.63988735 20 1.280716258384e+03 -6.373352383603e+03 2.127068656741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478413. IVT= 195749 IEndB= 195749 NGot= 939524096 MDV= 514131807 LenX= 514131807 LenY= 514073285 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.26439161e+00 2.17394219e-01 1.94580425e-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 35 17 8 8 7 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 0.014547485 -0.012499484 0.005296012 0.002934028 -0.032005898 -0.030306003 -0.051891867 -0.003928621 0.081251622 -0.020082393 0.049902449 -0.080177210 0.058679975 -0.037946872 -0.000760999 -0.005486554 0.015470903 -0.003728432 -0.003709063 0.002356963 0.029585610 -0.001546132 -0.015686264 0.002505722 -0.001636174 -0.016598410 0.003124841 0.000713932 0.022584993 0.006342310 0.004556993 0.018091356 -0.013284870 0.006475315 -0.002732228 0.005423519 0.000285025 -0.027351604 -0.009815633 -0.006791717 -0.020339760 0.019636444 0.001208194 -0.002478359 0.003079438 0.002951734 0.002712535 -0.007630654 0.000289095 0.023465970 0.007817549 0.005848128 0.018193569 -0.016057491 -0.011663831 0.002880670 0.010154401 -0.005562234 0.008544868 -0.008994152 0.008491025 -0.005281129 0.000260979 0.000409571 0.010348468 -0.008242566 0.001938823 -0.004278958 -0.008323103 -0.002388680 -0.000047519 0.012625671 0.001432792 0.001567914 -0.005070480 -0.000738027 0.003765786 0.003978923 0.001324065 -0.002211283 0.001998707 -0.000759515 -0.001066496 0.000185739 0.001061517 0.001459165 -0.003754019 -0.000447203 0.002926583 0.002825662 0.000072128 0.000714365 -0.001994038 -0.000516436 -0.000533672 0.002046501 0.081251622 0.018494026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1293.66524742981 -1293.66531651805 -0.000069088240 -1293.66531564126 0.000000876788 -1293.66531691033 -0.000001269077 -1293.66531692288 -0.000000012547 -1293.66531717470 -0.000000251814 -1293.66531718680 -0.000000012102 -1293.66531718895 -0.000000002149 -1293.66531718903 -0.000000000081 -1293.66531718909 -0.000000000064 -1293.66531718908 0.000000000016 -1293.66531719 11 1.279489289855e+03 -6.301506394809e+03 2.091956455544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=432478413. IVT= 195749 IEndB= 195749 NGot= 939524096 MDV= 514131807 LenX= 514131807 LenY= 514073285 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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 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173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.21786 0.76480 1.07714 1.20184 1.34321 0.31235 0.41148 0.52099 0.02156 0.02862 0.03542 0.74384 1.22401 0.97448 1.01136 1.08639 0.92690 1.80285 1.79225 1.79195 0.22742 0.22861 0.22855 0.92334 0.78434 0.78169 0.96168 0.77435 0.75019 1.13276 0.85882 0.99162 0.93072 1.13995 1.15550 0.98955 0.34961 0.39951 0.25798 1.13277 0.85882 0.99182 0.93049 1.27156 1.03540 0.97788 0.42015 0.33438 0.25118 1.15967 0.83046 0.89523 0.64547 0.99275 0.97133 0.94346 0.20453 0.25580 0.07498 1.17462 0.81383 0.73259 0.70065 0.75256 0.83686 0.89883 0.14789 0.10853 0.11056 1.17452 0.81383 0.71885 0.87321 0.88311 0.81468 0.83905 0.08151 0.13380 0.28006 1.17437 0.81398 0.74461 0.57207 0.79187 0.90942 0.89516 0.24894 0.05717 0.21201 1.17437 0.81400 0.74383 0.57548 0.79888 0.87097 0.92497 0.24176 0.05289 0.20362 1.17441 0.81381 0.76100 0.43639 0.76703 0.93009 0.89557 0.19811 -0.12126 -0.22772 1.17441 0.81382 0.76147 0.43150 0.76731 0.92996 0.89492 0.19047 -0.10953 -0.22759 1.17442 0.81392 0.76007 0.37886 0.85987 0.80512 0.91005 -0.09041 0.00654 -0.23435 1.17438 0.81404 0.75301 0.55102 0.76554 0.91181 0.93556 0.23103 0.08944 0.18798 1.17438 0.81404 0.75331 0.55035 0.76630 0.90222 0.94323 0.23265 0.07500 0.18822 1.17439 0.81402 0.75262 0.57642 0.87764 0.82345 0.91233 0.11699 0.21248 0.16204 1.17438 0.81396 0.75409 0.56473 0.88862 0.80072 0.92451 0.09245 0.12343 0.14749 1.17444 0.81414 0.75840 0.52998 0.75053 0.93567 0.90506 0.23995 0.07256 0.03429 1.17444 0.81415 0.75824 0.53286 0.74941 0.94270 0.89888 0.23172 0.13243 -0.01665 1.17438 0.81403 0.75495 0.56434 0.89947 0.79861 0.91719 0.15151 0.15784 0.12499 1.17438 0.81402 0.75527 0.57216 0.87843 0.81737 0.91989 0.10669 0.19936 0.12957 1.17441 0.81399 0.76923 0.37360 0.79341 0.83037 0.94544 -0.01223 0.10574 -0.17610 0.51011 0.17035 0.50939 0.18204 0.51081 0.21224 0.51400 0.23022 0.51391 0.23234 0.51426 0.23979 0.51219 0.21364 0.51469 0.25240 0.51465 0.25249 0.50614 0.20520 0.50614 0.20541 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 Br Cl O O N 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 0.064699 -0.014182 -0.206018 -0.204452 0.026325 -0.276928 -0.612613 -0.419606 -0.400781 0.372579 0.373283 0.615917 -0.413810 -0.399692 -0.422398 -0.284384 -0.215022 -0.218181 -0.357316 -0.367136 0.382148 0.319539 0.308574 0.276951 0.255772 0.253742 0.245954 0.274163 0.232911 0.232858 0.288662 0.288442 0.00000 1.37940229e+00 4.82575040e-01 2.90399019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5061 1.2266 0.7381 3.7871 -170.5922 -137.4510 -124.5306 18.5292 -2.7901 -5.3883 -26.4009 6.7402 19.6607 18.5292 -2.7901 -5.3883 17.4261 213.9132 -13.7307 -8.3181 16.5618 -21.7938 -20.3576 46.1734 9.9185 -1.2208 -7200.5691 -3281.9205 -912.7850 435.7779 185.0748 321.1175 49.4428 100.8730 67.8977 -1592.4158 -1190.4035 -676.8393 3.9752 22.2155 107.3703 0 -1293.6653172 4.046E-9 3.508E-5 -19.6284364,5.0111877,14.6172486,13.7760294,-2.0743534,-4.0060746 C01 [X(C16H11Br1Cl1N1O2)] 1.3794023 0.482575 0.290399 @ -0.000002509 -0.000002316 0.000016742 -0.000006479 0.000018372 0.000027144 -0.000030340 0.000006459 0.000031046 -0.000015243 0.000028487 -0.000051639 -0.000038801 0.000002426 -0.000007634 0.000029422 0.000111159 0.000030696 -0.000060185 -0.000051151 -0.000044201 0.000016406 -0.000020555 -0.000008775 -0.000002662 -0.000096138 -0.000008398 0.000012482 0.000034294 0.000030398 0.000014864 0.000029955 -0.000042916 0.000025421 0.000009424 0.000009796 -0.000009578 -0.000016713 0.000005905 -0.000014147 -0.000013580 0.000010822 0.000028416 -0.000030313 -0.000030020 -0.000003686 -0.000020822 0.000013186 -0.000003727 0.000010316 0.000021384 0.000001507 -0.000001863 -0.000024736 -0.000089780 0.000047521 0.000003551 -0.000054227 0.000047087 -0.000025096 0.000185782 -0.000111100 0.000013407 0.000000973 0.000012280 0.000024924 0.000004501 0.000001463 0.000023610 0.000006797 0.000009546 -0.000015952 0.000005420 0.000006286 0.000009390 0.000000171 0.000007449 -0.000009404 -0.000000998 0.000001740 -0.000006163 -0.000009799 -0.000007421 0.000005793 0.000003197 -0.000004871 0.000001022 -0.000001866 -0.000001546 0.000001261 0.000006062 0.000001838 -0.000009670 0.000002605 -0.000007712 0.000004527 353.5336999999998 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000288854 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11BrClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.5336999999998 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23067.inp" -scrdir="/scratch/" chk=000288854-Freq.chk nprocshared=4 mem=7GB #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 000288854 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 79 35 16 16 14 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 78.9183361 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 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 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| 0.000161 0.000049 0.008166 0.002319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.061161e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1636.3953384967 241 555 241 77 77 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 0 353.5336999999998 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.534108 0.000000 9.232517 7.527600 0.000000 9.208086 7.259906 2.281471 0.000000 8.551370 6.719627 1.291579 1.291230 0.000000 2.080333 2.846134 7.342950 7.168461 6.574325 0.000000 2.945712 1.911016 6.507565 6.520977 5.808301 1.544610 0.000000 2.901966 3.276884 7.767234 7.140178 6.808642 1.514242 2.625568 0.000000 2.889683 4.246023 7.029046 7.053216 6.390844 1.521196 2.552102 2.408232 0.000000 3.751917 4.579989 7.730127 7.030578 6.780328 2.350614 3.594642 1.383219 2.348872 0.000000 3.750298 5.050055 7.270143 6.968541 6.515202 2.354309 3.559862 2.351164 1.382325 1.499263 0.000000 4.363423 2.805584 5.028354 5.027221 4.291324 2.559900 1.517545 3.258658 3.010953 3.873514 3.742234 0.000000 5.020855 5.753091 8.383226 7.373833 7.353918 3.783888 4.963702 2.581940 3.700417 1.449577 2.545610 5.072388 0.000000 5.020650 6.473295 7.533094 7.252362 6.865334 3.788310 4.913118 3.702786 2.581816 2.546185 1.449612 4.873341 2.921620 0.000000 5.223055 3.888058 4.180863 4.801903 3.778068 3.605875 2.528276 4.536209 3.631563 4.972180 4.481036 1.419362 6.166325 5.379242 0.000000 5.177103 3.297497 4.805653 4.181878 3.780742 3.208050 2.567245 3.247119 3.683036 3.693147 3.934108 1.419813 4.576735 4.948656 2.451238 0.000000 5.947936 6.954687 8.567875 7.609625 7.622156 4.724362 5.924783 3.774446 4.214388 2.438657 2.852982 5.878877 1.383023 2.487794 6.772534 5.405937 0.000000 5.948250 7.264638 8.161592 7.549642 7.389152 4.726101 5.903349 4.215974 3.773697 2.853321 2.438407 5.793314 2.487548 1.383172 6.427018 5.566841 1.463417 0.000000 6.558146 5.035775 2.774069 3.651168 2.494450 4.798831 3.832847 5.507547 4.646751 5.737224 5.235645 2.458475 6.736836 5.882576 1.407660 2.837911 7.186379 6.799404 0.000000 6.517728 4.589299 3.653053 2.776566 2.496416 4.500764 3.855040 4.492315 4.682374 4.658208 4.766800 2.453768 5.303224 5.483118 2.830965 1.406005 5.900322 5.981076 2.470131 0.000000 7.089376 5.299529 2.380746 2.380739 1.484306 5.136191 4.324074 5.462795 5.069440 5.578040 5.335156 2.807023 6.335106 5.908155 2.421690 2.425505 6.769260 6.571944 1.411272 1.412444 0.000000 2.932299 2.413956 6.778146 7.128828 6.264350 2.172380 1.100740 3.527633 2.880665 4.432742 4.130406 2.166685 5.856483 5.407532 2.603128 3.467890 6.732276 6.541256 4.009048 4.618783 4.808684 0.000000 3.265737 3.014551 8.292845 7.488853 7.259670 2.294773 3.046900 1.089484 3.453763 2.233984 3.417938 3.737695 3.034585 4.716866 5.118929 3.546863 4.375429 5.067121 6.079495 4.816065 5.928685 3.987065 0.000000 3.249603 4.759152 6.968429 7.335766 6.519798 2.307712 2.935182 3.456164 1.090368 3.415192 2.229752 3.335551 4.712739 3.028230 3.542396 4.266720 5.061835 4.369258 4.560410 5.142879 5.244004 2.873558 4.463378 0.000000 5.449561 5.860226 8.937571 7.716461 7.823142 4.334489 5.417059 2.913193 4.559301 2.210874 3.542633 5.566845 1.095104 4.016669 6.779537 4.911578 2.163360 3.487155 7.345596 5.648123 6.827209 6.381812 2.964856 5.618351 0.000000 5.450762 7.052997 7.493940 7.509118 7.000201 4.341545 5.335378 4.562109 2.914487 3.543290 2.211322 5.245147 4.016600 1.095032 5.481253 5.504705 3.487215 2.163320 5.921847 5.938562 6.118128 5.646092 5.622032 2.958750 5.111610 0.000000 5.068676 4.130885 4.838147 5.772213 4.658987 3.807793 2.720239 5.003497 3.760584 5.497653 4.838106 2.181266 6.796895 5.734059 1.095703 3.444219 7.383522 6.916490 2.167466 3.926633 3.416599 2.329489 5.626145 3.392770 7.465472 5.693584 0.000000 4.985670 3.076154 5.775803 4.841841 4.662497 3.116648 2.780031 2.697506 3.856794 3.263455 3.917272 2.177535 4.003066 5.014068 3.440274 1.093126 5.015811 5.451334 3.930748 2.169016 3.420144 3.834587 2.739513 4.648561 4.135548 5.747673 4.345317 0.000000 6.938289 7.872321 9.251292 8.119544 8.275759 5.770079 6.950605 4.711328 5.310056 3.441377 3.947535 6.855486 2.152384 3.453362 7.759381 6.252895 1.095766 2.203017 8.082933 6.633239 7.544946 7.793037 5.171259 6.149347 2.499236 4.359326 8.417918 5.797103 0.000000 6.939374 8.335685 8.599641 8.021084 7.904837 5.772416 6.918897 5.311671 4.710741 3.947901 3.441034 6.728998 3.453322 2.152190 7.239482 6.487867 2.203272 1.095777 7.488434 6.753649 7.239308 7.510015 6.154853 5.164486 4.359580 2.498651 7.710590 6.431743 2.496302 0.000000 7.340475 5.948290 2.429068 3.973420 2.691609 5.695143 4.719483 6.511677 5.403277 6.691043 6.039721 3.459865 7.692918 6.554466 2.192332 3.930407 8.040886 7.517816 1.092884 3.450015 2.169916 4.706098 7.125965 5.132647 8.354831 6.433738 2.525357 5.023191 8.931980 8.116032 0.000000 7.279937 5.278729 3.973223 2.429541 2.691148 5.253587 4.753237 4.961946 5.459455 5.012063 5.317762 3.455433 5.378593 5.918016 3.923521 2.189305 5.929478 6.180376 3.448605 1.092982 2.169073 5.603411 5.163329 6.023776 5.580251 6.462706 5.019158 2.527917 6.510190 6.894779 4.333067 0.000000 C16H11BrClNO2 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 0 353.5336999999998 AuxInfo=1/0/N:17,18,13,14,15,16,19,20,8,9,12,10,11,21,7,6,1,2,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:32BrClO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s3s4;s1;s2s6;s6;s6;s8;s9s10;s7;s10;s11;s12;s12;s13;s14s17;s15;s16;s5s19s20;s7;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3099422 0.1521525 0.1180039 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= 11476 NPrTT= 58088 LenC2= 10193 LenP2D= 32899. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 5.71D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1293.26289546135 -1292.93550292080 0.327392540552 -1287.64992000280 5.285582917995 -1293.44576047727 -5.795840474471 -1293.56859706648 -0.122836589205 -1293.64920996984 -0.080612903361 -1293.65359769700 -0.004387727161 -1293.66146629464 -0.007868597642 -1293.66441290972 -0.002946615077 -1293.66518025707 -0.000767347354 -1293.66524530383 -0.000065046754 -1293.66528478748 -0.000039483657 -1293.66531295252 -0.000028165032 -1293.66531827779 -0.000005325277 -1293.66531899666 -0.000000718871 -1293.66531906281 -0.000000066144 -1293.66531907418 -0.000000011371 -1293.66531907476 -0.000000000579 -1293.66531907495 -0.000000000196 -1293.66531907495 0.000000000004 -1293.66531907 20 1.279489336300e+03 -6.301506148568e+03 2.091956154696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=432478805. IVT= 196141 IEndB= 196141 NGot= 939524096 MDV= 514131415 LenX= 514131415 LenY= 514072893 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= 29161 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523531 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=432292476. 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= 29161 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. 97 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 8.60D+02 1.78D+01. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 3.91D+02 4.00D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 1.69D+00 1.56D-01. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 2.04D-03 5.48D-03. 87 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 6.29D-07 6.71D-05. 21 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 6.23D-11 1.02D-06. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 1.60D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 496 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.068 23.950 249.542 -12.863 16.183 183.658 480.666 102.064 545.155 -55.893 74.662 508.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3152.100S 2018-04-14T03:36:35.000+02:00 -100.70325 -18.80643 -18.80633 -14.21705 -10.00328 -10.00251 -9.98623 -9.96386 -9.94927 -9.94819 -9.94779 -9.94354 -9.94097 -9.94053 -9.93256 -9.93238 -9.93164 -9.93061 -9.93035 -9.92919 -9.18189 -7.00777 -6.99401 -6.99386 -1.11552 -0.96027 -0.84685 -0.82840 -0.79985 -0.76924 -0.74883 -0.73363 -0.71884 -0.71415 -0.69012 -0.65409 -0.65178 -0.61472 -0.59250 -0.56266 -0.54631 -0.53884 -0.52354 -0.50360 -0.47927 -0.47464 -0.47321 -0.46146 -0.44760 -0.44159 -0.43232 -0.42786 -0.41679 -0.41320 -0.40812 -0.39317 -0.38514 -0.37396 -0.36466 -0.36155 -0.35384 -0.34168 -0.33768 -0.33429 -0.31491 -0.28255 -0.27932 -0.27668 -0.27422 -0.26920 -0.26645 -0.26357 -0.26252 -0.25731 -0.24941 -0.24434 -0.18985 -0.14925 -0.14199 -0.08128 -0.07478 -0.06042 -0.03480 -0.02324 -0.01689 0.03033 0.04335 0.04759 0.05313 0.06861 0.08224 0.08572 0.08787 0.09405 0.09697 0.10882 0.11107 0.11630 0.12689 0.12965 0.13272 0.13987 0.14570 0.15257 0.15578 0.16470 0.16640 0.18700 0.18872 0.19472 0.20205 0.21779 0.23748 0.24550 0.24881 0.25631 0.26629 0.27197 0.27724 0.28269 0.29673 0.30030 0.30671 0.31077 0.31418 0.31734 0.31860 0.32558 0.33315 0.33730 0.34337 0.35031 0.35525 0.36020 0.36541 0.37442 0.37471 0.38143 0.38306 0.38806 0.39350 0.39864 0.40247 0.40425 0.41059 0.41929 0.43015 0.44363 0.44621 0.45170 0.45677 0.46889 0.47824 0.49080 0.49869 0.50439 0.52210 0.53208 0.53225 0.55199 0.55433 0.56655 0.57358 0.59241 0.59390 0.60209 0.60253 0.62012 0.63434 0.64584 0.66046 0.66253 0.66742 0.68854 0.68952 0.70554 0.71285 0.71957 0.73493 0.73991 0.74722 0.76926 0.79189 0.82233 0.82913 0.86047 0.88294 0.88564 0.90246 0.91167 0.92664 0.94466 0.95643 0.97071 1.00052 1.00677 1.01690 1.02726 1.06988 1.07173 1.09978 1.11782 1.13537 1.18128 1.19665 1.23697 1.26323 1.27684 1.31851 1.37327 1.38616 1.39282 1.43053 1.47731 1.54016 1.73683 5.91206 5.91677 5.92685 6.97613 8.72116 22.25251 22.30175 22.46598 22.49086 22.53294 22.53866 22.54528 22.57737 22.59894 22.62641 22.64889 22.68678 22.70600 22.73166 22.74041 22.75265 31.33716 41.44250 41.54791 217.59717 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 Br Cl O O N 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 0.064710 -0.014144 -0.206007 -0.204449 0.026280 -0.277083 -0.612677 -0.419462 -0.400793 0.372573 0.373272 0.616065 -0.413790 -0.399652 -0.422455 -0.284510 -0.215043 -0.218196 -0.357329 -0.367148 0.382217 0.319535 0.308566 0.276924 0.255766 0.253744 0.245979 0.274233 0.232911 0.232872 0.288671 0.288421 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 Br Cl O O N C C C C C C C C C C C C C C C C 0.064710 -0.014144 -0.206007 -0.204449 0.026280 -0.277083 -0.293142 -0.110895 -0.123869 0.372573 0.373272 0.616065 -0.158024 -0.145909 -0.176476 -0.010277 0.017867 0.014676 -0.068658 -0.078727 0.382217 0.00000 -1.21956392e+00 7.59234334e-01 -3.93654062e-01 2.67067534e+02 2.39499565e+01 2.49541915e+02 -1.28631037e+01 1.61826494e+01 1.83657965e+02 -7.0755 -1.9804 -0.0014 0.0005 0.0007 5.4757 19.8656 30.5922 42.0907 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 19.7367 30.5748 42.0896 58.2341 72.7562 94.0383 109.4978 122.4337 143.1301 151.1448 194.8926 205.5930 250.6983 275.4567 294.9112 318.8708 344.8863 406.4950 411.7385 435.6220 456.2965 487.2809 503.7817 516.7707 541.4403 553.5639 618.5821 619.4651 645.6476 671.4387 697.1673 708.9595 716.0871 741.0267 751.1333 768.8039 779.4112 787.0516 830.6287 843.3209 843.6302 860.9689 869.5151 885.1021 888.5480 970.4799 972.0055 984.8043 990.4983 992.7401 1005.2366 1052.3051 1091.2194 1093.9284 1112.6512 1136.9856 1163.5879 1169.0248 1182.3874 1196.7157 1211.3826 1219.8503 1238.3143 1245.3840 1278.9304 1310.0385 1359.5159 1367.5813 1377.6336 1403.4344 1418.0170 1419.7561 1477.4559 1525.2968 1544.4087 1560.0974 1595.1113 1605.4665 1636.5514 3084.1821 3131.0240 3139.3481 3140.0631 3154.7936 3165.7411 3167.6756 3184.4071 3187.6081 3203.4196 3214.6053 6.9541 8.2827 10.5922 10.0113 5.6323 4.3002 13.6143 9.7822 11.0154 10.9109 8.2846 6.7058 8.0050 5.5938 3.6293 7.8809 5.0610 3.7648 4.4441 4.1261 2.7040 3.5979 7.3207 3.1363 6.2072 6.7816 5.9532 5.9487 5.7596 3.8523 2.7782 2.1719 2.5227 2.6589 3.0989 3.8069 2.2631 5.1457 2.7346 1.2929 1.8847 1.7199 2.0087 5.3435 3.7688 2.4851 1.3383 1.3490 1.3765 1.3386 3.1138 3.5712 3.3972 2.6249 1.3806 1.7584 1.2003 1.0906 1.3564 1.4959 1.5740 5.1760 1.9320 2.5648 1.4846 1.3505 1.5749 6.9616 2.5410 7.8200 2.9864 3.1640 2.4199 7.9664 6.6288 5.3768 7.6675 6.3617 6.9806 1.0870 1.0852 1.0878 1.0908 1.0974 1.0892 1.1007 1.0947 1.0964 1.0960 1.0973 0.0016 0.0046 0.0111 0.0200 0.0176 0.0224 0.0962 0.0864 0.1330 0.1469 0.1854 0.1670 0.2964 0.2501 0.1860 0.4721 0.3547 0.3665 0.4439 0.4613 0.3317 0.5033 1.0947 0.4935 1.0721 1.2244 1.3421 1.3450 1.4146 1.0233 0.7956 0.6432 0.7622 0.8603 1.0301 1.3257 0.8100 1.8780 1.1116 0.5417 0.7903 0.7512 0.8948 2.4664 1.7531 1.3790 0.7450 0.7708 0.7957 0.7773 1.8538 2.3300 2.3834 1.8507 1.0070 1.3393 0.9575 0.8782 1.1172 1.2622 1.3609 4.5380 1.7455 2.3437 1.4307 1.3656 1.7151 7.6712 2.8414 9.0749 3.5380 3.7576 3.1123 10.9199 9.3156 7.7105 11.4944 9.6611 11.0154 6.0922 6.2681 6.3168 6.3367 6.4354 6.4315 6.5075 6.5401 6.5638 6.6265 6.6809 0.4222 0.8027 0.2619 1.0742 0.0466 0.7408 2.0347 1.8335 2.3917 0.3841 4.0090 1.6825 3.2877 1.5007 0.9104 1.6903 7.1184 8.7772 6.4101 2.3135 30.0882 5.2149 0.4142 0.7335 19.4681 2.9078 2.9681 10.8147 13.6046 49.2090 12.9610 12.6481 48.9683 1.3093 12.9190 27.5939 5.2845 8.2534 36.3059 14.7292 137.5065 0.4988 18.8478 0.5404 1.9960 1.2000 2.0869 3.4265 0.2611 0.0175 3.6184 6.4608 8.1281 19.7684 10.5137 3.9451 5.1991 2.8181 76.0260 11.0412 26.2877 318.0171 2.6816 5.4542 8.3351 1.5997 3.4777 89.4285 0.2895 1.1282 14.0919 48.7888 2.2290 12.9448 28.3348 0.8432 0.8831 36.4640 1.6211 1.1580 0.9110 0.7173 5.6517 23.6732 1.7972 32.7116 0.6185 3.5594 0.3423 2.0464 35 17 8 8 7 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 -0.03 0.00 0.03 -0.05 -0.05 -0.01 -0.11 0.29 -0.05 -0.08 0.03 0.09 -0.09 0.13 0.02 -0.01 -0.04 -0.01 -0.03 -0.05 0.00 0.04 -0.02 -0.02 0.01 -0.07 -0.02 0.10 -0.03 -0.03 0.08 -0.06 -0.04 -0.03 -0.04 0.01 0.18 -0.02 -0.05 0.14 -0.08 -0.06 -0.05 0.11 -0.04 -0.03 -0.14 0.08 0.24 -0.04 -0.06 0.22 -0.07 -0.07 -0.07 0.16 -0.04 -0.04 -0.09 0.08 -0.07 0.07 0.02 -0.02 -0.05 -0.01 0.03 0.01 -0.01 -0.02 -0.08 -0.02 0.20 0.01 -0.04 0.12 -0.10 -0.06 -0.06 0.18 -0.09 -0.01 -0.26 0.12 0.30 -0.03 -0.07 0.27 -0.08 -0.08 -0.09 0.28 -0.09 -0.04 -0.17 0.13 -0.01 0.01 0.11 0.06 -0.03 -0.13 0.05 0.04 0.05 0.11 -0.29 0.22 0.07 -0.09 0.10 0.01 0.03 -0.02 0.03 0.04 -0.08 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