Gaussian 09 GINC-KIMIK2030 CBGUSER 000295332 EM64L-G09RevD.01 22-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 309.08269999999976 0 1 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20391.inp" -scrdir="/scratch/" chk=000295332.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 000295332 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 35 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 1 1 1 1 34.9688527 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 17 21 15 16 13 7 13 25 7 9 12 10 9 11 14 22 11 23 24 26 27 28 15 29 30 31 32 33 17 18 19 20 34 21 35 21 36 1.7106 1.7203 1.4435 1.3818 1.2172 1.4377 1.3903 1.028 1.4204 1.3976 1.4953 1.4032 1.4048 1.4005 1.494 1.0892 1.3952 1.0963 1.0888 1.1 1.0994 1.0996 1.5355 1.0994 1.0978 1.0996 1.1051 1.1111 1.4131 1.3993 1.3922 1.3982 1.0902 1.4005 1.0927 1.3972 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 7 7 13 7 7 9 5 5 6 9 9 11 6 6 8 7 7 11 8 8 10 6 6 6 26 26 27 4 4 5 8 8 8 29 29 30 3 3 3 13 13 32 3 3 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 13 25 25 9 12 12 6 10 10 11 14 14 8 22 22 11 23 23 10 24 24 26 27 28 27 28 28 5 15 15 29 30 31 30 31 31 13 32 33 32 33 33 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 19 20 20 118.0782 125.804 116.2195 117.84 118.6856 121.7829 119.5314 118.7592 121.16 120.0766 119.2733 119.7887 120.9378 121.3373 119.4147 119.2478 120.1804 120.2542 119.5644 120.4452 120.2876 119.2672 111.748 111.8118 112.172 108.2816 106.2141 106.2772 125.5187 120.221 114.2399 111.3216 112.7233 111.2169 107.0012 107.2869 106.9959 112.1645 111.5598 101.4993 111.0389 111.0805 109.1047 112.9747 126.174 120.8492 119.4797 120.3409 120.1792 119.0393 121.3188 119.6401 118.3058 120.7263 120.9679 119.56 120.042 120.3979 118.7509 119.1862 122.0628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 13 13 25 25 7 7 25 25 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 6 6 11 11 14 14 9 9 14 14 9 9 9 11 11 11 7 7 23 23 4 4 4 5 5 5 3 3 18 18 3 3 17 17 1 1 16 16 16 16 34 34 17 17 35 35 18 18 36 36 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 16 16 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 32 33 17 18 6 10 6 10 4 15 4 15 5 10 5 10 8 22 8 22 26 27 28 26 27 28 11 23 11 23 6 22 6 22 10 24 10 24 29 30 31 29 30 31 8 24 8 24 3 32 33 3 32 33 1 19 1 19 20 34 20 34 21 35 21 35 21 36 21 36 2 20 2 20 2 19 2 19 77.808 -47.4857 -163.5583 178.0145 -2.5069 167.5739 -13.1689 -8.0655 171.1918 3.2737 -178.3747 178.8495 -2.7989 178.8109 -0.4546 -1.2859 179.4486 0.3214 -179.8466 -179.5841 0.248 -58.4557 63.1063 -177.6123 121.4467 -116.9912 2.2901 -178.9854 1.3763 0.2622 -179.3761 0.0072 -179.8251 179.8848 0.0525 -0.2091 179.769 179.9148 -0.1072 58.632 178.8803 -60.9527 -121.4924 -1.2442 118.9228 0.0736 -179.9047 179.7144 -0.2639 -154.8299 -29.2508 92.3566 26.7228 152.3019 -86.0907 0.415 -179.7591 -179.0948 0.7312 179.9461 -0.5402 -0.613 178.9007 179.4768 -0.5369 -0.3477 179.6386 0.1284 179.9822 -179.3935 0.4603 -179.9952 -0.1372 0.0185 179.8765 -179.8933 0.2494 0.2535 -179.6039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 216 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11421 LenP2D= 35591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00519 0.00845 0.01025 0.01352 0.01497 0.01554 0.01557 0.01730 0.01888 0.01919 0.01986 0.02002 0.02054 0.02060 0.02075 0.02088 0.02100 0.02106 0.02109 0.02112 0.02119 0.02120 0.02127 0.02148 0.02521 0.03324 0.05907 0.07011 0.07186 0.07218 0.07244 0.07445 0.11941 0.14801 0.14854 0.15991 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16019 0.16031 0.16065 0.16177 0.18125 0.22345 0.22376 0.22945 0.23381 0.23520 0.24387 0.24615 0.24959 0.24994 0.24999 0.25015 0.25037 0.26002 0.26999 0.27157 0.29040 0.30171 0.32572 0.32868 0.33172 0.33352 0.33655 0.33732 0.33742 0.33750 0.33824 0.33850 0.33997 0.34021 0.34541 0.34587 0.34817 0.34927 0.34974 0.36548 0.39715 0.40468 0.41067 0.41844 0.42264 0.43161 0.43310 0.44583 0.45129 0.45619 0.45878 0.46049 0.46182 0.46495 0.48488 0.51804 0.52362 0.90400 RFO step: Lambda=-1.63082882D-07. 1 2 0.00145997 0.00000098 0.00000043 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.42721 3.43859 2.78726 2.65512 2.39551 2.69718 2.60856 1.93880 2.70359 2.66717 2.87359 2.67750 2.68245 2.67441 2.87013 2.07449 2.66613 2.06313 2.07181 2.09466 2.09490 2.08283 2.92017 2.09088 2.08519 2.09120 2.08587 2.08463 2.68161 2.67664 2.65603 2.66966 2.06623 2.66403 2.06499 2.65662 2.06572 2.05818 2.25386 2.03296 1.99606 2.06221 2.11633 2.10465 2.04977 2.13245 2.10097 2.05517 2.10716 2.12085 2.13918 2.06653 2.07747 2.08880 2.08220 2.11219 2.12004 2.08661 2.07654 1.95959 1.96070 1.93004 1.87636 1.86626 1.86572 2.21530 2.09052 1.97661 1.94493 1.94408 1.94444 1.87967 1.86815 1.87897 1.97734 1.95654 1.81622 1.90285 1.91052 1.89713 2.03141 2.17976 2.07201 2.08310 2.07812 2.12188 2.10263 2.10823 2.07219 2.06525 2.10141 2.11653 2.08112 2.09690 2.10514 2.07313 2.08670 2.12333 1.37922 -0.78342 -2.83041 3.12451 -0.01861 3.08777 -0.05527 -0.02564 3.11451 0.02468 3.12422 3.13857 -0.04507 3.13758 -0.00259 -0.00592 3.13709 0.00262 -3.14102 -3.13708 0.00246 -1.04311 1.07432 -3.12597 2.09653 -2.06923 0.01368 -3.13915 0.00287 0.00095 -3.14021 -0.00094 -3.14047 3.13935 -0.00019 -0.00082 -3.14103 -3.14109 0.00188 1.02170 3.12129 -1.06352 -2.12125 -0.02166 2.07671 0.00079 3.14102 -3.14123 -0.00101 -2.76225 -0.57056 1.50263 0.41807 2.60976 -1.60024 0.02889 -3.12658 -3.11128 0.01644 3.12667 -0.03320 -0.01648 3.10684 3.12355 -0.01791 -0.00421 3.13752 0.00453 3.13943 -3.11916 0.01574 3.14027 -0.00832 -0.00146 3.13313 -3.14047 0.00817 0.00784 -3.12669 -0.00001 0.00000 -0.00008 0.00004 0.00008 -0.00002 0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00005 0.00000 -0.00005 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00003 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00010 0.00006 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00004 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 0.00000 0.00000 0.00003 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 0.00007 0.00007 0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00006 -0.00007 -0.00007 0.00002 -0.00005 0.00006 0.00006 0.00001 -0.00015 0.00009 0.00003 -0.00012 0.00000 -0.00003 0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00013 0.00009 -0.00007 -0.00004 0.00015 0.00001 0.00007 0.00009 -0.00022 -0.00002 -0.00005 -0.00002 0.00005 0.00001 0.00004 -0.00024 0.00010 0.00006 -0.00008 0.00002 0.00016 0.00004 -0.00010 0.00006 0.00008 0.00008 -0.00016 0.00003 -0.00006 0.00003 0.00019 -0.00010 -0.00009 0.00000 -0.00005 0.00005 0.00000 0.00012 -0.00012 -0.00023 -0.00001 -0.00028 -0.00039 -0.00051 -0.00025 -0.00024 -0.00003 -0.00002 0.00078 -0.00081 0.00057 -0.00102 0.00008 0.00007 -0.00004 -0.00006 -0.00001 0.00002 0.00011 0.00015 -0.00146 -0.00155 -0.00152 -0.00159 -0.00167 -0.00165 -0.00007 0.00010 -0.00006 0.00011 -0.00005 -0.00008 -0.00004 -0.00007 0.00006 -0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00006 -0.00017 -0.00011 -0.00205 -0.00216 -0.00200 -0.00059 -0.00069 -0.00054 -0.00013 -0.00013 -0.00002 -0.00001 0.00012 0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 3.42713 3.43853 2.78713 2.65513 2.39555 2.69712 2.60859 1.93883 2.70357 2.66713 2.87358 2.67746 2.68246 2.67437 2.87013 2.07451 2.66613 2.06312 2.07182 2.09466 2.09489 2.08283 2.92018 2.09087 2.08519 2.09119 2.08588 2.08465 2.68162 2.67658 2.65596 2.66960 2.06624 2.66398 2.06505 2.65668 2.06574 2.05803 2.25395 2.03299 1.99594 2.06221 2.11630 2.10468 2.04973 2.13250 2.10096 2.05514 2.10719 2.12085 2.13921 2.06649 2.07749 2.08880 2.08225 2.11213 2.12005 2.08661 2.07653 1.95946 1.96079 1.92997 1.87632 1.86642 1.86573 2.21537 2.09061 1.97639 1.94491 1.94402 1.94442 1.87971 1.86817 1.87901 1.97710 1.95664 1.81628 1.90277 1.91054 1.89729 2.03145 2.17966 2.07207 2.08318 2.07820 2.12172 2.10266 2.10817 2.07221 2.06544 2.10131 2.11644 2.08112 2.09685 2.10519 2.07314 2.08682 2.12321 1.37900 -0.78343 -2.83070 3.12412 -0.01912 3.08752 -0.05550 -0.02567 3.11449 0.02546 3.12341 3.13914 -0.04608 3.13766 -0.00253 -0.00596 3.13703 0.00260 -3.14100 -3.13697 0.00261 -1.04457 1.07277 -3.12749 2.09494 -2.07090 0.01203 -3.13923 0.00296 0.00090 -3.14010 -0.00098 -3.14056 3.13931 -0.00026 -0.00076 -3.14104 -3.14105 0.00186 1.02169 3.12129 -1.06351 -2.12124 -0.02164 2.07673 0.00079 3.14108 -3.14141 -0.00112 -2.76430 -0.57272 1.50063 0.41748 2.60906 -1.60078 0.02875 -3.12671 -3.11129 0.01643 3.12679 -0.03308 -0.01649 3.10682 3.12357 -0.01791 -0.00419 3.13751 0.00454 3.13945 -3.11914 0.01577 3.14026 -0.00833 -0.00144 3.13315 -3.14048 0.00817 0.00783 -3.12671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000021 0.007164 0.001460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.730086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 20 20 17 21 15 16 13 7 13 25 7 9 12 10 9 11 14 22 11 23 24 26 27 28 15 29 30 31 32 33 17 18 19 20 34 21 35 21 36 1.8136 1.8196 1.475 1.405 1.2676 1.4273 1.3804 1.026 1.4307 1.4114 1.5206 1.4169 1.4195 1.4152 1.5188 1.0978 1.4109 1.0918 1.0964 1.1084 1.1086 1.1022 1.5453 1.1064 1.1034 1.1066 1.1038 1.1031 1.419 1.4164 1.4055 1.4127 1.0934 1.4097 1.0927 1.4058 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 15 7 7 13 7 7 9 5 5 6 9 9 11 6 6 8 7 7 11 8 8 10 6 6 6 26 26 27 4 4 5 8 8 8 29 29 30 3 3 3 13 13 32 3 3 17 1 1 16 16 16 20 17 17 21 18 18 21 2 2 19 3 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 13 25 25 9 12 12 6 10 10 11 14 14 8 22 22 11 23 23 10 24 24 26 27 28 27 28 28 5 15 15 29 30 31 30 31 31 13 32 33 32 33 33 17 18 18 16 19 19 20 34 34 21 35 35 21 36 36 19 20 20 117.9249 129.1367 116.4802 114.3658 118.1557 121.2569 120.5873 117.443 122.1802 120.3767 117.7528 120.7316 121.5156 122.5662 118.4032 119.0305 119.6793 119.3013 121.0194 121.4691 119.554 118.9769 112.2763 112.34 110.5832 107.5075 106.9291 106.8981 126.9275 119.7781 113.2515 111.4365 111.3874 111.4083 107.6969 107.0374 107.657 113.2934 112.1015 104.0617 109.0253 109.4647 108.6977 116.391 124.8912 118.7177 119.3531 119.0675 121.5747 120.4719 120.7925 118.7276 118.33 120.4019 121.2681 119.2396 120.1435 120.6158 118.7818 119.5593 121.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 15 15 13 13 25 25 7 7 25 25 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 6 6 11 11 14 14 9 9 14 14 9 9 9 11 11 11 7 7 23 23 4 4 4 5 5 5 3 3 18 18 3 3 17 17 1 1 16 16 16 16 34 34 17 17 35 35 18 18 36 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 15 16 16 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 32 33 17 18 6 10 6 10 4 15 4 15 5 10 5 10 8 22 8 22 26 27 28 26 27 28 11 23 11 23 6 22 6 22 10 24 10 24 29 30 31 29 30 31 8 24 8 24 3 32 33 3 32 33 1 19 1 19 20 34 20 34 21 35 21 35 21 36 21 36 2 20 2 20 2 19 2 79.0237 -44.8866 -162.1706 179.0212 -1.0663 176.9161 -3.1665 -1.469 178.4484 1.4139 179.0047 179.8271 -2.5821 179.7703 -0.1487 -0.3389 179.7422 0.1499 -179.9672 -179.7417 0.1412 -59.766 61.5539 -179.1046 120.1222 -118.5579 0.7836 -179.8603 0.1643 0.0547 -179.9207 -0.0536 -179.9358 179.8716 -0.0107 -0.0468 -179.9678 -179.9714 0.1076 58.539 178.8369 -60.9353 -121.5387 -1.2408 118.987 0.0455 179.967 -179.9795 -0.058 -158.2654 -32.6908 86.0941 23.9534 149.528 -91.6871 1.6551 -179.14 -178.2631 0.9418 179.1452 -1.9021 -0.9441 178.0086 178.9661 -1.0261 -0.241 179.7667 0.2594 179.8761 -178.7146 0.902 179.9242 -0.4769 -0.0836 179.5153 -179.9358 0.4684 0.4494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380347 0.000000 2.802725 5.861144 0.000000 6.232153 7.724732 3.562230 0.000000 4.708306 7.076915 2.719193 2.319746 0.000000 5.823778 7.781187 4.797105 4.336819 2.459579 0.000000 5.801407 7.716220 4.114513 2.944474 1.437710 1.420384 0.000000 8.235928 9.501020 6.892042 5.221532 4.247829 2.443102 2.810345 0.000000 7.141426 8.713408 6.178823 5.280810 3.731810 1.397576 2.424131 1.404781 0.000000 7.099464 8.589197 5.115905 2.825185 2.474633 2.446274 1.403224 2.426611 2.794502 0.000000 8.206280 9.433996 6.429598 4.149574 3.748318 2.816583 2.425748 1.400513 2.420513 1.395245 0.000000 4.779292 7.211008 4.472845 5.132878 2.899834 1.495279 2.547675 3.803106 2.499835 3.827771 4.311616 0.000000 5.064680 7.115732 2.472606 1.217249 1.390347 3.765028 2.517710 5.196357 4.932961 2.989985 4.381591 4.265255 0.000000 9.608437 10.628396 8.376286 6.606817 5.741670 3.802699 4.304288 1.493998 2.508139 3.800092 2.518902 5.005167 6.667149 0.000000 4.232634 6.762872 1.443486 2.391856 2.458407 4.888430 3.843672 6.622611 6.185296 4.505499 5.893834 4.990022 1.535491 8.110118 0.000000 2.702275 4.486968 1.381809 4.095334 3.314336 5.052010 4.516308 7.128397 6.374790 5.521444 6.750780 4.643716 3.149931 8.566531 2.422951 0.000000 1.710604 3.976865 2.330384 5.426459 4.249638 5.535102 5.332182 7.786473 6.833852 6.501517 7.631003 4.758625 4.397202 9.170830 3.667900 1.413130 0.000000 4.009184 3.993560 2.479891 3.884443 3.698468 5.371203 4.702385 7.126205 6.562446 5.453296 6.630307 5.244186 3.288346 8.512023 2.891199 1.399275 2.445978 0.000000 2.696376 2.690413 3.628237 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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 0 309.08269999999976 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556070 0.000000 2.950511 6.038779 0.000000 6.468029 7.966324 3.663640 0.000000 4.832616 7.249968 2.729636 2.369608 0.000000 5.744084 8.053401 4.727211 4.447664 2.442567 0.000000 5.844033 7.911853 4.107576 3.044415 1.427284 1.430676 0.000000 8.197508 9.720689 6.909217 5.405842 4.278007 2.482713 2.851318 0.000000 7.033325 8.982279 6.128059 5.421065 3.727261 1.411406 2.438147 1.419491 0.000000 7.181747 8.722150 5.167363 2.961645 2.489724 2.470725 1.416870 2.465381 2.813251 0.000000 8.233239 9.578352 6.472995 4.317956 3.767273 2.838928 2.444915 1.415237 2.426682 1.410853 0.000000 4.593149 7.560327 4.319477 5.212906 2.877688 1.520636 2.572323 3.869738 2.547278 3.870793 4.359483 0.000000 5.242938 7.305549 2.523095 1.267648 1.380390 3.771281 2.535685 5.279684 4.964497 3.056495 4.463616 4.235369 0.000000 9.556739 10.864601 8.413627 6.822836 5.796569 3.867710 4.370083 1.518808 2.554441 3.862344 2.560638 5.098243 6.779566 0.000000 4.416377 6.923742 1.474957 2.437328 2.444902 4.840225 3.839787 6.676339 6.166916 4.572589 5.968880 4.868530 1.545286 8.192292 0.000000 2.797490 4.637328 1.405027 4.237706 3.344190 5.055638 4.545900 7.184811 6.389924 5.577234 6.807473 4.603698 3.227121 8.643611 2.467919 0.000000 1.813601 4.091384 2.400057 5.581124 4.310491 5.529851 5.362820 7.800386 6.818947 6.540585 7.651290 4.727023 4.494332 9.192379 3.749785 1.419049 0.000000 4.110868 4.109557 2.501418 4.021063 3.727435 5.470013 4.774105 7.266067 6.682852 5.528319 6.734214 5.331578 3.355171 8.683560 2.909518 1.416416 2.439567 0.000000 2.782347 2.787217 3.709105 6.524918 5.357060 6.328283 6.249413 8.452358 7.492830 7.350654 8.362668 5.546427 5.551377 9.759267 4.931728 2.465324 1.405509 2.835990 0.000000 4.628271 2.794866 3.773604 5.242004 4.895862 6.275039 5.747786 7.957928 7.367810 6.459214 7.526074 6.072699 4.669342 9.277807 4.321643 2.455913 2.814877 1.412725 2.458465 0.000000 4.089225 1.819623 4.219748 6.359841 5.583533 6.654237 6.401780 8.513955 7.737911 7.297671 8.291229 6.156468 5.600516 9.790012 5.136380 2.817716 2.417311 2.431532 1.409746 1.405823 0.000000 7.272092 9.312200 6.785337 6.458432 4.600967 2.161296 3.429983 2.175421 1.097775 3.911021 3.422388 2.729060 5.906788 2.750160 6.998049 6.991175 7.224434 7.376700 7.823405 7.964753 8.167096 0.000000 7.516301 8.854866 5.160570 2.233467 2.723385 3.454548 2.171076 3.456546 3.904968 1.091764 2.184032 4.741489 2.756915 4.743272 4.292476 5.609718 6.741917 5.407778 7.571322 6.402622 7.403666 5.002724 0.000000 9.245134 10.313498 7.326573 4.736658 4.651213 3.935249 3.432910 2.176126 3.425260 2.165920 1.096355 5.455827 5.134565 2.771006 6.675018 7.654917 8.577969 7.451936 9.258485 8.218018 9.079034 4.334748 2.504717 0.000000 3.878255 6.889948 2.193121 3.221036 1.025967 2.568397 2.096572 4.804378 3.972626 3.383688 4.540858 2.409064 2.031416 6.296434 2.462525 2.854602 3.589499 3.592127 4.727761 4.728806 5.186620 4.662633 3.735227 5.504659 0.000000 3.829443 6.466955 3.781955 5.163354 2.877248 2.195193 2.912712 4.535294 3.293869 4.248923 4.890397 1.108445 4.108628 5.793624 4.550650 3.782274 3.765482 4.495153 4.476142 5.107149 5.087646 3.508035 5.003622 5.966175 2.254247 0.000000 4.275752 8.038172 4.016871 5.218975 2.897028 2.196080 2.925441 4.531557 3.285643 4.260220 4.894877 1.108572 4.155614 5.786032 4.577298 4.591108 4.727797 5.529473 5.748978 6.429306 6.510989 3.492289 5.019066 5.971153 2.255411 1.787987 0.000000 5.141953 8.034476 5.321988 6.273945 3.964246 2.169244 3.479798 4.051632 2.632749 4.639830 4.850319 1.102186 5.330125 5.025082 5.955508 5.516523 5.439060 6.250280 6.117562 6.853100 6.783783 2.347512 5.603516 5.926978 3.502706 1.776221 1.775967 0.000000 9.860380 11.609542 8.863996 7.451297 6.278142 4.217064 4.881769 2.181586 2.872740 4.517664 3.302667 5.290091 7.329797 1.106444 8.686292 9.201993 9.688946 9.384040 10.327387 10.040221 10.484703 2.797114 5.427046 3.554010 6.689191 6.125452 5.852982 5.078623 0.000000 10.365496 11.452247 8.981846 6.963660 6.298127 4.660243 4.887338 2.178684 3.472119 4.075799 2.667113 6.006545 7.117243 1.103438 8.601360 9.228176 9.893522 9.150069 10.462460 9.757058 10.387618 3.820655 4.767095 2.415968 6.926119 6.667550 6.657191 6.039710 1.784390 0.000000 9.694335 10.601613 8.773974 7.416438 6.278345 4.226697 4.880819 2.181363 2.888143 4.506571 3.287980 5.305083 7.310940 1.106614 8.682643 8.842045 9.275919 8.828658 9.696332 9.265250 9.683701 2.825587 5.411069 3.530629 6.701107 5.875871 6.133889 5.094914 1.779411 1.784074 0.000000 4.995325 6.741199 2.149177 2.606056 3.313822 5.726225 4.632364 7.406688 7.008273 5.174589 6.578626 5.831696 2.172170 8.906155 1.103795 2.698443 4.056296 2.706363 5.061307 4.050210 5.033215 7.879804 4.718474 7.178285 3.448007 5.417064 5.627741 6.916688 9.482877 9.234533 9.369328 0.000000 4.718346 7.879613 2.045254 2.932662 2.967969 5.263292 4.309100 7.096870 6.578503 5.026189 6.399668 5.237805 2.177362 8.599755 1.103139 3.313634 4.429369 3.948299 5.716398 5.350137 6.074825 7.386855 4.735615 7.091184 2.919153 5.084021 4.728317 6.300694 8.984062 9.005426 9.185739 1.793312 0.000000 4.984467 4.957265 2.788242 3.210029 3.532644 5.495773 4.554251 7.048266 6.659358 5.068753 6.322708 5.635032 2.837382 8.470423 2.601302 2.188017 3.439826 1.093401 3.929016 2.162452 3.415596 7.475690 4.756270 6.925825 3.685117 4.949456 5.824217 6.625167 9.214254 8.818685 8.699592 2.166245 3.671340 0.000000 2.911530 2.928559 4.573278 7.550536 6.216842 6.940808 7.039724 9.101745 8.048729 8.204327 9.145048 5.990804 6.527864 10.348460 5.890562 3.453557 2.173486 3.928723 1.092747 3.451026 2.186469 8.247994 8.508137 10.078497 5.498936 4.920351 6.182744 6.403898 10.863189 11.116860 10.218577 6.078269 6.597014 5.021718 0.000000 5.721273 2.931386 4.671759 5.508090 5.506018 6.855322 6.239034 8.274445 7.841257 6.748006 7.752548 6.835698 5.167738 9.530761 4.977233 3.445873 3.907971 2.177549 3.447547 1.093133 2.176362 8.483056 6.595859 8.329739 5.504159 5.909088 7.275275 7.609162 10.374735 9.914898 9.481336 4.550122 6.036317 2.487280 4.353570 0.000000 0.3561630 0.1244129 0.1196718 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= 244 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 67645 LenC2= 11370 LenP2D= 35278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 240 240 241 242 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.36172543628 -1742.34283090315 0.018894533134 -1742.61445628918 -0.271625386039 -1742.55116446218 0.063291827003 -1742.75726087580 -0.206096413616 -1742.77203523620 -0.014774360406 -1742.77345194720 -0.001416710994 -1742.77371954124 -0.000267594045 -1742.77373011639 -0.000010575148 -1742.77357002420 0.000160092193 -1742.77356956035 0.000000463850 -1742.77357069409 -0.000001133739 -1742.77357085229 -0.000000158206 -1742.77357090669 -0.000000054396 -1742.77357091189 -0.000000005198 -1742.77357091213 -0.000000000240 -1742.77357091221 -0.000000000087 -1742.77357091217 0.000000000040 -1742.77357091 18 1.737278322534e+03 -7.790187080241e+03 2.466530810522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45712142e-01 2.54524688e-02 4.91043442e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 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 1 1 1 1 -0.006489978 0.028752242 0.038406086 0.021513993 -0.042527372 0.006742093 -0.000548328 0.007306826 0.006139754 -0.013694658 -0.001171317 -0.069901595 -0.004846763 -0.004485555 0.003596326 0.001033656 0.000069616 0.001874934 0.010921316 0.006633503 0.002212662 -0.007308489 -0.003086855 -0.002180523 -0.000351558 0.000669786 -0.002517383 0.004690712 0.007463367 -0.015743336 -0.001207936 -0.000661617 -0.001202100 0.005442705 -0.000706533 0.008785660 0.013231565 0.002821759 0.060262084 -0.010418056 -0.005214338 -0.001220194 0.000141567 0.013978214 0.003512106 0.000009136 0.001268060 0.009129583 0.006460327 -0.024019284 -0.027623327 -0.002233507 0.003431235 -0.006270600 0.001812970 -0.002271878 0.004323243 0.001304127 -0.005091262 -0.006932385 -0.011789795 0.023026377 -0.004842252 -0.001541793 -0.002124902 0.004410559 -0.000673107 -0.001714869 0.004651875 -0.002827079 -0.000314418 -0.003672509 0.002202265 0.000953128 -0.004789002 0.005811818 -0.000676820 0.000386738 0.002746044 0.005325845 0.003051958 -0.002594631 -0.000981031 -0.000170362 -0.003469234 0.000882904 0.003509773 -0.000308444 0.000978525 -0.003981889 -0.000656260 -0.004638380 0.001751012 -0.003340351 -0.000266304 -0.002481674 -0.002377076 -0.002908511 -0.007522550 -0.001029740 0.000331767 -0.001778651 0.000092569 -0.000120132 0.000350425 0.000292011 -0.000911779 -0.000266538 0.069901595 0.012691027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1742.79284245645 -1742.79288727968 -0.000044823227 -1742.79282069291 0.000066586766 -1742.79281858502 0.000002107894 -1742.79282142944 -0.000002844425 -1742.79282136400 0.000000065445 -1742.79282148453 -0.000000120535 -1742.79282148814 -0.000000003608 -1742.79282148825 -0.000000000116 -1742.79282148831 -0.000000000060 -1742.79282148830 0.000000000010 -1742.79282149 11 1.736152505458e+03 -7.730935008675e+03 2.437473122799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721092 -100.715555 -18.829356 -18.754139 -14.052796 -10.020460 -10.002437 -9.989453 -9.984604 -9.984473 -9.953934 -9.945970 -9.942133 -9.941377 -9.923270 -9.914453 -9.906177 -9.903968 -9.902078 -9.900892 -9.892841 -9.199872 -9.194527 -7.025986 -7.020458 -7.011951 -7.011155 -7.006428 -7.006162 -1.006775 -0.963885 -0.875934 -0.838236 -0.803873 -0.780588 -0.768043 -0.722226 -0.709140 -0.702809 -0.691170 -0.663810 -0.630872 -0.627834 -0.588631 -0.575229 -0.559561 -0.539378 -0.520980 -0.513164 -0.493403 -0.474651 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0.75279 0.51374 0.81187 0.86867 0.94421 0.17144 0.03047 0.11475 1.17437 0.81409 0.75264 0.53672 0.80166 0.88904 0.92623 0.17261 0.10439 0.05049 1.17447 0.81403 0.74742 0.65349 0.82276 0.77519 0.94510 0.18567 0.01886 -0.02408 0.51672 0.25016 0.50673 0.19242 0.51613 0.25112 0.48819 0.13288 0.50693 0.25624 0.50720 0.26049 0.51039 0.24578 0.50805 0.26289 0.51134 0.26256 0.50787 0.26214 0.50859 0.24435 0.50855 0.21985 0.51164 0.21666 0.50650 0.20976 0.51007 0.22753 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl 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 H H H H -0.017498 -0.042561 -0.277597 -0.247470 -0.452321 0.284957 0.316348 0.469461 -0.531000 -0.341346 -0.440159 -0.846685 0.149602 -0.813393 -0.460455 0.508601 -0.306212 -0.301099 -0.196341 -0.222243 -0.112887 0.233125 0.300849 0.232751 0.378933 0.236839 0.232313 0.243831 0.229063 0.226095 0.229998 0.247058 0.271602 0.271694 0.283744 0.262405 0.00000 -4.19477253e-01 -5.15503426e-02 4.80197407e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0662 -0.1310 1.2205 1.6259 -131.2296 -139.8507 -139.7175 7.1859 -7.5654 2.5506 5.7030 -2.9181 -2.7849 7.1859 -7.5654 2.5506 -110.9025 -54.0078 -59.4905 -7.5094 -41.4392 -45.7291 -10.5109 -57.7468 -26.2786 -11.2872 -8215.5705 -2136.5754 -2181.4448 636.0496 -789.6344 502.0007 159.2871 -801.3190 196.7781 -1851.6403 -1630.0309 -771.8126 37.3752 -331.6050 124.1592 0 -1742.7928215 3.754E-9 3.514E-5 4.2400142,-2.1695258,-2.0704884,5.3425238,-5.6246899,1.8963074 C01 [X(C16H15Cl2N1O2)] -0.4194773 -0.0515503 0.4801974 @ 0.000000180 -0.000003293 -0.000010037 -0.000000789 0.000005789 0.000012505 -0.000094029 0.000063212 -0.000041714 -0.000044923 0.000059433 -0.000065872 -0.000076570 0.000038917 0.000004236 -0.000023533 -0.000027704 -0.000002793 0.000014699 0.000009324 0.000003069 0.000001326 -0.000002379 -0.000019543 0.000040240 0.000002374 -0.000024177 -0.000012218 0.000022759 0.000021281 -0.000002009 -0.000007833 0.000028130 0.000016417 -0.000013445 0.000022281 0.000114650 -0.000177904 0.000038865 -0.000021571 -0.000013073 -0.000004292 0.000060414 0.000051192 0.000065553 0.000043839 -0.000078357 -0.000009290 0.000005758 -0.000009484 0.000023080 0.000014781 -0.000027886 0.000031777 -0.000032511 0.000036846 -0.000109481 -0.000024818 0.000042843 -0.000013171 0.000007103 0.000003146 0.000052542 0.000001172 0.000001088 0.000005343 -0.000002088 -0.000017207 -0.000001925 -0.000000313 0.000000970 -0.000003789 0.000028334 0.000003532 0.000014090 -0.000009555 0.000007368 -0.000025314 0.000014733 -0.000005551 -0.000000918 -0.000023434 0.000019050 -0.000010478 0.000012413 -0.000002483 -0.000001854 0.000014012 0.000004570 -0.000000425 0.000007609 0.000008678 -0.000000534 -0.000024764 -0.000010324 -0.000007519 -0.000001234 0.000011776 0.000017588 -0.000005194 -0.000001306 0.000000280 0.000005260 -0.000004317 0.000021126 -0.000003389 0.000009679 -0.000008622 309.08269999999976 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000295332 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.08269999999976 0 1 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21028.inp" -scrdir="/scratch/" chk=000295332-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 000295332 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 35 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 1 1 1 1 34.9688527 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000291 0.000069 0.107106 0.028341 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.019541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.5166184379 256 588 256 84 84 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.556070 0.000000 2.950510 6.038778 0.000000 6.468029 7.966323 3.663640 0.000000 4.832616 7.249968 2.729636 2.369609 0.000000 5.744084 8.053401 4.727211 4.447665 2.442567 0.000000 5.844033 7.911853 4.107576 3.044415 1.427284 1.430677 0.000000 8.197508 9.720688 6.909217 5.405842 4.278007 2.482712 2.851318 0.000000 7.033325 8.982279 6.128059 5.421066 3.727261 1.411406 2.438147 1.419491 0.000000 7.181747 8.722150 5.167363 2.961645 2.489723 2.470725 1.416870 2.465381 2.813251 0.000000 8.233239 9.578352 6.472995 4.317956 3.767272 2.838928 2.444914 1.415237 2.426681 1.410853 0.000000 4.593149 7.560327 4.319476 5.212906 2.877687 1.520636 2.572322 3.869738 2.547278 3.870792 4.359482 0.000000 5.242937 7.305548 2.523094 1.267649 1.380390 3.771281 2.535685 5.279684 4.964497 3.056495 4.463615 4.235369 0.000000 9.556738 10.864601 8.413627 6.822835 5.796568 3.867709 4.370083 1.518808 2.554441 3.862344 2.560637 5.098243 6.779565 0.000000 4.416376 6.923741 1.474957 2.437328 2.444902 4.840226 3.839787 6.676339 6.166916 4.572589 5.968880 4.868530 1.545286 8.192292 0.000000 2.797490 4.637327 1.405027 4.237706 3.344190 5.055639 4.545900 7.184811 6.389924 5.577234 6.807472 4.603698 3.227121 8.643611 2.467919 0.000000 1.813601 4.091383 2.400057 5.581124 4.310491 5.529851 5.362821 7.800386 6.818948 6.540585 7.651290 4.727024 4.494332 9.192379 3.749785 1.419050 0.000000 4.110868 4.109557 2.501417 4.021062 3.727435 5.470013 4.774105 7.266066 6.682851 5.528319 6.734213 5.331577 3.355171 8.683560 2.909517 1.416415 2.439566 0.000000 2.782347 2.787217 3.709105 6.524918 5.357060 6.328283 6.249413 8.452358 7.492830 7.350653 8.362667 5.546427 5.551377 9.759266 4.931728 2.465324 1.405509 2.835991 0.000000 4.628271 2.794866 3.773604 5.242003 4.895862 6.275039 5.747787 7.957928 7.367810 6.459214 7.526073 6.072699 4.669342 9.277806 4.321642 2.455913 2.814877 1.412726 2.458466 0.000000 4.089226 1.819622 4.219748 6.359841 5.583534 6.654238 6.401781 8.513955 7.737912 7.297671 8.291229 6.156469 5.600517 9.790012 5.136380 2.817716 2.417312 2.431533 1.409747 1.405823 0.000000 7.272091 9.312199 6.785336 6.458431 4.600966 2.161295 3.429983 2.175420 1.097775 3.911021 3.422387 2.729059 5.906787 2.750160 6.998048 6.991174 7.224434 7.376699 7.823404 7.964752 8.167096 0.000000 7.516301 8.854866 5.160570 2.233467 2.723386 3.454547 2.171075 3.456545 3.904967 1.091763 2.184031 4.741488 2.756916 4.743271 4.292476 5.609718 6.741918 5.407778 7.571322 6.402622 7.403666 5.002723 0.000000 9.245133 10.313497 7.326572 4.736658 4.651213 3.935249 3.432909 2.176126 3.425260 2.165920 1.096355 5.455826 5.134565 2.771005 6.675017 7.654916 8.577969 7.451935 9.258485 8.218017 9.079033 4.334748 2.504716 0.000000 3.878255 6.889948 2.193120 3.221035 1.025966 2.568397 2.096572 4.804377 3.972626 3.383687 4.540857 2.409064 2.031415 6.296433 2.462524 2.854602 3.589499 3.592126 4.727761 4.728806 5.186621 4.662633 3.735226 5.504658 0.000000 3.829442 6.466955 3.781954 5.163354 2.877247 2.195193 2.912712 4.535293 3.293869 4.248923 4.890397 1.108446 4.108627 5.793624 4.550650 3.782274 3.765482 4.495152 4.476142 5.107149 5.087646 3.508034 5.003621 5.966174 2.254247 0.000000 4.275752 8.038172 4.016871 5.218976 2.897028 2.196081 2.925441 4.531557 3.285643 4.260220 4.894876 1.108571 4.155614 5.786032 4.577297 4.591108 4.727798 5.529472 5.748978 6.429306 6.510990 3.492289 5.019066 5.971153 2.255411 1.787987 0.000000 5.141953 8.034476 5.321988 6.273945 3.964245 2.169244 3.479798 4.051632 2.632749 4.639830 4.850318 1.102186 5.330125 5.025082 5.955508 5.516523 5.439060 6.250280 6.117562 6.853100 6.783783 2.347512 5.603516 5.926977 3.502706 1.776221 1.775967 0.000000 9.860380 11.609542 8.863996 7.451298 6.278142 4.217064 4.881769 2.181587 2.872740 4.517664 3.302668 5.290091 7.329798 1.106444 8.686292 9.201993 9.688947 9.384040 10.327387 10.040221 10.484704 2.797114 5.427046 3.554010 6.689191 6.125452 5.852982 5.078623 0.000000 10.365496 11.452247 8.981846 6.963660 6.298128 4.660243 4.887338 2.178684 3.472119 4.075799 2.667114 6.006545 7.117243 1.103437 8.601361 9.228176 9.893522 9.150069 10.462460 9.757058 10.387619 3.820655 4.767095 2.415969 6.926119 6.667550 6.657191 6.039710 1.784390 0.000000 9.694335 10.601614 8.773974 7.416438 6.278345 4.226697 4.880819 2.181363 2.888143 4.506571 3.287980 5.305082 7.310941 1.106614 8.682643 8.842045 9.275920 8.828658 9.696332 9.265250 9.683701 2.825587 5.411068 3.530630 6.701107 5.875871 6.133889 5.094913 1.779410 1.784074 0.000000 4.995324 6.741198 2.149178 2.606055 3.313822 5.726226 4.632364 7.406688 7.008273 5.174589 6.578625 5.831695 2.172170 8.906154 1.103795 2.698443 4.056297 2.706362 5.061308 4.050210 5.033215 7.879803 4.718474 7.178284 3.448007 5.417063 5.627741 6.916688 9.482878 9.234533 9.369328 0.000000 4.718346 7.879613 2.045255 2.932662 2.967969 5.263292 4.309100 7.096870 6.578503 5.026188 6.399668 5.237804 2.177361 8.599755 1.103139 3.313634 4.429370 3.948299 5.716399 5.350137 6.074826 7.386854 4.735615 7.091183 2.919153 5.084021 4.728317 6.300694 8.984062 9.005426 9.185739 1.793312 0.000000 4.984467 4.957265 2.788241 3.210028 3.532644 5.495773 4.554251 7.048265 6.659358 5.068752 6.322708 5.635032 2.837382 8.470422 2.601301 2.188017 3.439826 1.093401 3.929016 2.162452 3.415596 7.475689 4.756270 6.925824 3.685117 4.949455 5.824217 6.625166 9.214254 8.818685 8.699592 2.166245 3.671340 0.000000 2.911530 2.928560 4.573278 7.550536 6.216841 6.940808 7.039725 9.101745 8.048728 8.204326 9.145048 5.990804 6.527864 10.348460 5.890561 3.453557 2.173485 3.928723 1.092746 3.451026 2.186469 8.247994 8.508137 10.078496 5.498935 4.920351 6.182744 6.403898 10.863189 11.116860 10.218577 6.078269 6.597014 5.021718 0.000000 5.721273 2.931386 4.671759 5.508090 5.506018 6.855322 6.239035 8.274445 7.841257 6.748006 7.752547 6.835698 5.167738 9.530761 4.977233 3.445873 3.907971 2.177550 3.447548 1.093133 2.176362 8.483055 6.595859 8.329738 5.504159 5.909088 7.275275 7.609162 10.374735 9.914898 9.481336 4.550122 6.036317 2.487280 4.353570 0.000000 C16H15Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:14,12,11,20,10,18,9,19,15,8,6,21,17,7,16,13,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:36ClClOO1NC3C3C3C3C3C3CC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s5s6;;s6s8;s7;s8s10;s6;s4s5;s8;s3s13;s3;s1s16;s16;s17;s18;s2s19s20;s9;s10;s11;s5;s12;s12;s12;s14;s14;s14;s15;s15;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3561630 0.1244129 0.1196718 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= 13530 NPrTT= 67645 LenC2= 11370 LenP2D= 35278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1742.40668107147 -1742.13413354545 0.272547526020 -1742.50953305834 -0.375399512893 -1742.51767636089 -0.008143302551 -1742.74713654186 -0.229460180968 -1742.78452029475 -0.037383752894 -1742.79148053265 -0.006960237901 -1742.79254830742 -0.001067774769 -1742.79264947869 -0.000101171270 -1742.79266006178 -0.000010583085 -1742.79277237212 -0.000112310348 -1742.79277214520 0.000000226919 -1742.79277282902 -0.000000683819 -1742.79277316855 -0.000000339526 -1742.79277326674 -0.000000098192 -1742.79277327333 -0.000000006584 -1742.79277327381 -0.000000000483 -1742.79277327379 0.000000000014 -1742.79277327384 -0.000000000043 -1742.79277327 19 1.736153070850e+03 -7.730936506723e+03 2.437474044162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795746. IVT= 218722 IEndB= 218722 NGot= 939524096 MDV= 398215519 LenX= 398215519 LenY= 398149542 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= 32896 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549587867. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 4.22D+02 8.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.28D+02 1.78D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 7.68D-01 9.30D-02. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 6.74D-04 2.25D-03. 87 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D-07 3.08D-05. 10 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.12D-11 2.35D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 2.34D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 532 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.118 1.005 188.959 -5.891 8.910 201.238 358.371 -8.715 355.317 -24.540 30.840 433.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3222.300S 2018-04-22T23:59:22.000+02:00 -100.72109 -100.71555 -18.82933 -18.75414 -14.05279 -10.02046 -10.00242 -9.98944 -9.98459 -9.98446 -9.95392 -9.94596 -9.94211 -9.94137 -9.92326 -9.91444 -9.90618 -9.90395 -9.90207 -9.90088 -9.89284 -9.19987 -9.19453 -7.02598 -7.02046 -7.01194 -7.01115 -7.00643 -7.00616 -1.00676 -0.96388 -0.87593 -0.83823 -0.80387 -0.78059 -0.76804 -0.72222 -0.70914 -0.70280 -0.69117 -0.66380 -0.63087 -0.62783 -0.58863 -0.57523 -0.55955 -0.53937 -0.52098 -0.51316 -0.49340 -0.47464 -0.45443 -0.44136 -0.43878 -0.42196 -0.42002 -0.41089 -0.40926 -0.39545 -0.39023 -0.38152 -0.37458 -0.37075 -0.37029 -0.36806 -0.36665 -0.35637 -0.35525 -0.33972 -0.33555 -0.32022 -0.31526 -0.31140 -0.31082 -0.30031 -0.28447 -0.28304 -0.27911 -0.26961 -0.24832 -0.22798 -0.22237 -0.21136 -0.19597 -0.07302 -0.06101 -0.05838 -0.04798 -0.03665 -0.01429 -0.00656 0.03092 0.05702 0.07123 0.07902 0.08943 0.09689 0.09965 0.10251 0.11306 0.11978 0.12734 0.13556 0.13697 0.14313 0.14893 0.15434 0.15470 0.16148 0.16371 0.17102 0.18097 0.18360 0.18636 0.19281 0.20818 0.21294 0.22335 0.23055 0.23974 0.24484 0.25273 0.25970 0.26357 0.26577 0.27170 0.27462 0.28800 0.29902 0.30256 0.31166 0.31944 0.32265 0.32665 0.33365 0.33909 0.34508 0.34988 0.35740 0.35855 0.36313 0.37045 0.37535 0.38102 0.38371 0.38573 0.38694 0.39498 0.40173 0.40319 0.40911 0.41131 0.42082 0.42479 0.43280 0.44386 0.44900 0.46592 0.47395 0.49026 0.49510 0.50308 0.50869 0.52141 0.53182 0.54203 0.55288 0.57539 0.58586 0.59231 0.60551 0.62517 0.62911 0.63341 0.64389 0.66453 0.66698 0.67298 0.68843 0.70879 0.72016 0.73099 0.74560 0.75792 0.77865 0.78977 0.79941 0.83052 0.84893 0.86164 0.86643 0.87930 0.89554 0.90793 0.91651 0.93024 0.95398 0.96135 0.96560 0.98005 0.99661 1.01143 1.01588 1.03853 1.05881 1.06750 1.06863 1.07737 1.09127 1.09598 1.11898 1.14531 1.16950 1.18583 1.20675 1.22120 1.25469 1.28206 1.28798 1.29824 1.34971 1.38328 1.41839 1.42551 1.47544 1.70457 1.78225 5.85909 5.86972 5.88828 5.89552 5.89891 5.90528 8.75706 8.84960 22.21877 22.30514 22.41772 22.48289 22.54378 22.54576 22.55947 22.58764 22.61031 22.63102 22.63679 22.65845 22.67065 22.71954 22.74725 22.79450 31.50072 41.53459 41.54467 217.65077 217.76092 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl 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 H H H H -0.017537 -0.042543 -0.277703 -0.247411 -0.452382 0.285028 0.316638 0.469615 -0.531072 -0.341456 -0.440431 -0.846540 0.149426 -0.813431 -0.460367 0.509064 -0.306179 -0.301393 -0.196312 -0.222232 -0.112956 0.233178 0.300792 0.232797 0.378908 0.236789 0.232300 0.243818 0.229064 0.226095 0.230003 0.247007 0.271600 0.271702 0.283742 0.262376 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 Cl Cl O O N C C C C C C C C C C C C C C C C -0.017537 -0.042543 -0.277703 -0.247411 -0.073474 0.285028 0.316638 0.469615 -0.297894 -0.040664 -0.207633 -0.133633 0.149426 -0.128269 0.058240 0.509064 -0.306179 -0.029690 0.087430 0.040144 -0.112956 0.00000 2.77866153e-01 2.21718681e-01 5.31939333e-01 2.36118167e+02 1.00457197e+00 1.88959121e+02 -5.89148226e+00 8.91022686e+00 2.01237810e+02 -29.4598 -3.9323 -3.0346 -0.0022 -0.0022 -0.0016 5.1396 15.1534 19.7148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.3562 15.0963 19.5903 23.5881 55.8836 70.3515 83.3935 113.4195 162.3244 165.3831 174.5573 182.5591 196.9055 205.5241 210.4313 265.8553 287.6932 300.9575 333.1110 361.6163 368.2829 387.8987 421.7874 430.5189 440.2427 444.9879 466.7038 536.9313 547.2860 548.2407 573.4476 588.6401 616.4933 636.9622 682.2027 697.9116 713.1769 726.6032 754.7158 793.0853 805.0516 830.4648 845.1863 863.9953 889.3325 904.2379 934.6257 943.0752 976.3762 977.7348 981.3203 999.9814 1017.2272 1029.2443 1041.2353 1049.2727 1086.3535 1124.0664 1153.1305 1170.7855 1196.0659 1210.0222 1230.9354 1232.9178 1254.8014 1290.6358 1299.0873 1323.4065 1361.3322 1374.0254 1386.2304 1396.4259 1400.4277 1415.6976 1454.4638 1460.6548 1465.6683 1470.0484 1475.0069 1481.6500 1501.2565 1526.0762 1572.0959 1592.8728 1601.1692 1623.6352 1627.9957 2959.7661 2974.5842 3029.4870 3029.6768 3051.8820 3082.8922 3088.4778 3098.1139 3113.6594 3131.1367 3161.5607 3180.8172 3182.8901 3187.9818 3482.3525 1.0278 8.3790 6.6164 4.6504 7.3248 6.1571 5.9284 6.2098 3.0433 4.1591 11.5394 1.9322 4.9765 6.0571 1.8871 3.4426 3.7113 4.3853 7.3986 5.8298 4.3647 8.6737 5.5881 4.0759 3.3816 3.1059 3.8702 4.8796 3.9927 4.0941 3.5952 4.4192 6.4565 4.6252 6.9797 4.1031 5.6011 2.2943 1.3758 7.0670 1.4164 4.9827 1.3327 1.3856 1.2947 4.3167 1.3414 4.5988 1.6060 4.9743 1.3521 2.0773 1.5085 4.0411 1.5197 1.5611 2.4968 2.0811 1.3117 1.5819 1.8600 2.6302 1.7301 1.7463 1.3501 2.8435 1.6073 1.2950 4.8534 5.2705 5.2865 1.2490 1.2772 3.1263 1.9828 1.2149 1.6189 1.0464 1.1159 1.0471 1.6793 2.1709 7.4836 7.5752 4.9560 5.6684 6.9680 1.0399 1.0373 1.0661 1.0892 1.0976 1.0986 1.0954 1.1067 1.0913 1.0911 1.0886 1.0948 1.0955 1.0945 1.0755 0.0005 0.0011 0.0015 0.0015 0.0135 0.0180 0.0243 0.0471 0.0472 0.0670 0.2072 0.0379 0.1137 0.1507 0.0492 0.1434 0.1810 0.2340 0.4837 0.4492 0.3488 0.7689 0.5857 0.4451 0.3862 0.3624 0.4967 0.8288 0.7046 0.7250 0.6966 0.9022 1.4458 1.1056 1.9139 1.1775 1.6785 0.7137 0.4617 2.6189 0.5409 2.0247 0.5609 0.6094 0.6033 2.0796 0.6904 2.4099 0.9020 2.8017 0.7672 1.2239 0.9196 2.5222 0.9707 1.0127 1.7361 1.5492 1.0276 1.2776 1.5678 2.2689 1.5445 1.5640 1.2525 2.7907 1.5981 1.3363 5.2994 5.8626 5.9854 1.4350 1.4759 3.6916 2.4714 1.5272 2.0490 1.3324 1.4304 1.3544 2.2299 2.9789 10.8974 11.3241 7.4861 8.8042 10.8809 5.3674 5.4075 5.7647 5.8903 6.0232 6.1520 6.1562 6.2586 6.2338 6.3027 6.4109 6.5263 6.5391 6.5539 7.6841 0.3043 0.0503 0.5704 1.0492 4.0680 2.9376 0.4655 0.2585 3.0560 0.7419 0.9685 0.5062 3.7805 11.1490 2.5778 1.1858 1.6254 4.0834 3.7232 1.2440 1.7554 1.4830 13.4701 13.2048 3.1811 6.3731 8.1917 0.4183 3.9232 5.1709 5.1688 6.9112 32.7157 10.0075 37.0014 2.1087 0.1572 14.4964 75.7003 29.8918 58.3589 5.0003 52.5325 20.0598 0.9864 4.4334 0.8845 25.8259 14.2975 20.7323 6.9199 8.6941 1.6005 86.5474 1.2680 15.9143 38.1562 2.6550 3.8090 8.1752 30.0452 34.0222 110.8835 6.7435 48.2549 4.3347 18.2369 1.9860 17.4700 21.2678 2.3654 8.6491 14.5653 3.3004 254.9922 80.9582 59.7209 13.6377 17.2901 12.0640 31.0749 327.9393 20.8192 4.7094 45.8426 185.6760 31.5672 27.1366 43.3428 14.9980 25.6059 21.6677 17.8560 16.0567 6.9002 22.9134 18.6101 2.8189 0.0213 1.3065 3.5471 48.5699 17 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 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 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