Gaussian 09 GINC-KIMIK2078 CBGUSER 000292057 EM64L-G09RevD.01 10-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 374.1257999999998 0 1 AuxInfo=1/0/N:22,18,21,13,20,17,19,12,15,14,10,16,11,1,8,7,9,5,6,3,4,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:34BrSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23720.inp" -scrdir="/scratch/" chk=000292057.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292057 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 79 32 16 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 20 21 22 22 22 16 3 4 7 10 9 9 8 23 11 25 14 12 13 16 17 14 24 18 26 21 19 20 22 19 20 27 21 28 29 30 31 32 33 34 1.9018 1.4503 1.4353 1.7552 1.7327 1.2195 1.2231 1.4173 1.0356 1.4521 1.0468 1.4786 1.3945 1.3994 1.4084 1.3992 1.4051 1.1018 1.3998 1.099 1.4041 1.4094 1.4027 1.4918 1.3864 1.3988 1.0896 1.3963 1.0906 1.0917 1.0907 1.096 1.1003 1.1011 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 7 2 2 8 7 7 11 5 5 6 2 2 12 8 8 16 10 10 14 10 10 18 9 9 12 19 19 20 1 1 11 11 11 20 13 13 21 15 15 16 15 15 17 14 14 18 15 15 15 32 32 33 2 2 2 2 2 2 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 22 22 22 22 22 22 4 7 10 7 10 10 8 23 23 11 25 25 6 14 14 12 13 13 16 17 17 14 24 24 18 26 26 12 21 21 20 22 22 11 19 19 20 27 27 21 28 28 16 29 29 17 30 30 18 31 31 32 33 34 33 34 34 120.6418 102.8271 108.7522 107.5428 109.9057 106.0561 112.4295 116.91 116.4533 117.0047 107.4021 110.7498 124.7847 117.3789 117.7838 119.1211 120.2312 120.4846 113.8549 126.9676 119.0786 118.6541 121.6143 119.7106 120.2098 119.8921 119.8952 118.7218 119.934 121.2314 119.5021 119.5446 120.9532 115.6135 122.584 121.7972 119.506 121.0872 119.4068 120.0618 119.9988 119.9229 119.014 120.2998 120.6852 121.0924 119.8183 119.089 119.0844 119.7971 121.1151 111.6411 111.1508 112.9672 106.981 106.8781 106.8826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 10 10 3 3 4 4 7 7 2 2 23 23 7 7 25 25 5 5 6 6 2 2 13 13 2 2 12 12 8 8 17 17 8 8 16 16 10 10 24 24 10 10 26 26 9 9 12 12 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 11 11 11 11 27 27 13 13 28 28 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 8 23 8 23 8 23 12 13 12 13 12 13 11 25 11 25 16 17 16 17 12 21 12 21 14 24 14 24 18 26 18 26 1 19 1 19 20 27 20 27 9 21 9 21 21 28 21 28 18 31 18 31 16 29 16 29 17 30 17 30 32 33 34 32 33 34 15 29 15 29 15 30 15 30 14 31 14 31 132.4329 -6.1531 -99.2373 122.1768 18.3149 -120.2711 -175.6497 -0.2682 50.2933 -134.3252 -65.6704 109.7111 -107.3617 127.4374 31.4259 -93.775 165.8481 -10.472 -70.645 113.0348 159.3074 -16.8806 -23.2025 160.6095 169.8253 -8.5016 -5.5442 176.1289 -173.4171 5.9662 1.9009 -178.7158 1.3799 -177.8063 178.0162 -1.1701 176.8385 -3.1941 0.6896 -179.343 -171.1709 4.9656 7.1886 -176.6748 2.491 -178.9877 -176.8922 1.6291 175.4092 -3.9265 -0.681 179.9832 0.0603 -179.6039 -179.8569 0.4789 -0.5204 179.691 179.3956 -0.393 -53.8585 65.5082 -174.3488 126.2255 -114.4078 5.7353 -178.3409 1.3219 0.7883 -179.5489 0.1372 179.9272 -179.8308 -0.0408 -3.0671 176.2596 178.4105 -2.2628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 64385 LenC2= 11378 LenP2D= 36414. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 5.35D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 Using GEDIIS/GDIIS optimizer. local minimum Step number 54 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00004 0.00175 0.00199 0.00550 0.00805 0.00966 0.01329 0.01482 0.01634 0.01690 0.01795 0.01837 0.01891 0.02039 0.02061 0.02087 0.02106 0.02110 0.02113 0.02133 0.02148 0.02176 0.02203 0.02360 0.02658 0.03114 0.03673 0.04043 0.06621 0.07252 0.07485 0.09509 0.11047 0.11560 0.13600 0.14463 0.14845 0.15359 0.15615 0.15880 0.15935 0.15994 0.16012 0.16021 0.16049 0.16216 0.16363 0.16699 0.17418 0.18597 0.21882 0.21990 0.22507 0.22942 0.23426 0.23697 0.24027 0.24652 0.24719 0.24856 0.25214 0.25533 0.26045 0.33159 0.33424 0.33669 0.33803 0.33842 0.34007 0.34127 0.34546 0.34706 0.34744 0.34794 0.35079 0.35990 0.37622 0.40508 0.41009 0.41358 0.41468 0.41830 0.42247 0.44076 0.44591 0.45111 0.45238 0.45562 0.45754 0.46021 0.47053 0.47583 0.56263 0.73905 0.83066 0.95266 RFO step: Lambda=-2.52916043D-08. 1 2 0.00065007 0.00000018 0.00000011 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.71787 3.14036 3.10325 4.49442 3.60918 2.43901 2.43494 2.55597 1.98213 2.68741 1.94039 2.81525 2.64927 2.65683 2.68647 2.68793 2.66747 2.06847 2.67483 2.07067 2.66980 2.68386 2.68392 2.86520 2.65407 2.65714 2.07674 2.66539 2.06797 2.06812 2.07013 2.06576 2.08470 2.09250 2.08625 2.10091 1.86080 1.82630 2.04145 1.83677 1.75134 1.95114 1.53638 1.89360 2.25148 1.98460 2.04701 2.17138 2.05455 2.05724 2.06041 2.06914 2.15309 2.09864 2.11749 2.06705 2.03364 2.13197 2.11716 2.06761 2.08918 2.12572 2.07177 2.07375 2.13767 2.06151 2.10619 2.11547 2.09155 2.07466 2.11698 2.09356 2.09419 2.09243 2.09934 2.09168 2.09214 2.10233 2.09426 2.08656 2.12410 2.08551 2.07328 2.07497 2.08048 2.12770 1.95218 1.93336 1.94356 1.87421 1.88773 1.86929 1.25487 -0.65020 -2.61868 1.75944 -0.64437 -2.54944 2.74575 -0.36163 0.51535 -2.59203 -1.61108 1.56472 -1.39134 1.73404 0.27426 -2.88354 -2.80636 0.33095 0.35194 -2.79394 -3.12770 0.01140 0.01830 -3.12579 -3.11511 -0.00424 -0.00950 3.10137 3.11147 0.00877 0.00603 -3.09667 -0.03692 3.10564 3.10884 -0.03178 -3.09707 0.12788 0.04031 -3.01793 -3.13948 0.00471 0.03256 -3.10644 0.00256 -3.13303 3.10441 -0.03118 -3.13571 -0.00346 0.00329 3.13553 0.02685 -3.12356 -3.10920 0.02357 -0.01805 3.09696 3.11798 -0.05020 -0.40687 1.68339 -2.52143 2.74043 -1.45249 0.62588 3.14054 0.00772 -0.00202 -3.13483 -0.01582 -3.13101 3.04250 -0.07269 -0.00699 -3.13897 3.12860 -0.00338 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 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 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 -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 0.00001 0.00002 -0.00003 -0.00073 -0.00006 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00034 0.00002 -0.00033 0.00008 -0.00014 0.00008 0.00038 -0.00003 -0.00005 0.00000 0.00004 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00005 0.00018 0.00009 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00005 0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00008 0.00008 -0.00002 -0.00003 -0.00007 0.00018 -0.00002 -0.00009 -0.00015 -0.00002 -0.00006 0.00006 -0.00005 -0.00001 0.00002 -0.00005 0.00003 0.00005 -0.00004 -0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00004 0.00001 0.00000 0.00008 -0.00008 -0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00014 -0.00002 0.00015 -0.00015 -0.00002 0.00000 0.00009 0.00012 0.00021 0.00012 0.00021 -0.00028 -0.00026 -0.00021 -0.00019 -0.00036 -0.00035 -0.00002 0.00004 -0.00013 -0.00007 -0.00006 0.00005 -0.00012 -0.00001 0.00020 0.00015 0.00021 0.00017 0.00008 0.00012 0.00007 0.00010 -0.00009 -0.00001 -0.00008 0.00000 0.00010 0.00011 0.00000 0.00001 -0.00009 -0.00005 0.00002 0.00006 -0.00006 -0.00001 -0.00009 -0.00004 0.00003 0.00002 -0.00005 -0.00006 0.00001 -0.00002 -0.00003 -0.00006 -0.00008 -0.00002 -0.00044 -0.00038 0.00011 0.00003 0.00047 0.00040 0.00561 0.00583 0.00588 0.00524 0.00546 0.00551 0.00003 -0.00002 0.00002 -0.00003 -0.00008 -0.00001 -0.00012 -0.00005 0.00003 0.00005 0.00003 0.00006 -0.00001 -0.00001 0.00002 -0.00055 0.00003 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00011 0.00006 -0.00001 0.00030 -0.00004 -0.00015 0.00006 -0.00022 -0.00007 0.00036 -0.00009 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00003 0.00006 -0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00004 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2.81522 2.64927 2.65684 2.68644 2.68797 2.66748 2.06848 2.67483 2.07067 2.66979 2.68387 2.68391 2.86521 2.65407 2.65712 2.07672 2.66537 2.06797 2.06812 2.07014 2.06577 2.08474 2.09240 2.08630 2.10090 1.86110 1.82625 2.04130 1.83683 1.75111 1.95107 1.53674 1.89351 2.25150 1.98454 2.04704 2.17141 2.05450 2.05727 2.06048 2.06909 2.15308 2.09861 2.11754 2.06702 2.03365 2.13194 2.11718 2.06762 2.08921 2.12568 2.07181 2.07371 2.13767 2.06150 2.10619 2.11548 2.09152 2.07468 2.11698 2.09359 2.09415 2.09243 2.09935 2.09168 2.09215 2.10235 2.09425 2.08655 2.12408 2.08552 2.07329 2.07497 2.08047 2.12770 1.95200 1.93359 1.94354 1.87429 1.88753 1.86939 1.25421 -0.65090 -2.61917 1.75891 -0.64499 -2.55009 2.74545 -0.36195 0.51505 -2.59235 -1.61115 1.56463 -1.39152 1.73385 0.27442 -2.88339 -2.80624 0.33119 0.35207 -2.79369 -3.12757 0.01149 0.01844 -3.12569 -3.11505 -0.00411 -0.00942 3.10152 3.11142 0.00878 0.00596 -3.09668 -0.03678 3.10574 3.10887 -0.03180 -3.09711 0.12788 0.04038 -3.01781 -3.13954 0.00468 0.03243 -3.10653 0.00256 -3.13302 3.10434 -0.03124 -3.13571 -0.00348 0.00325 3.13548 0.02674 -3.12364 -3.10991 0.02290 -0.01788 3.09703 3.11875 -0.04953 -0.40707 1.68333 -2.52122 2.73962 -1.45317 0.62547 3.14053 0.00768 -0.00198 -3.13483 -0.01598 -3.13107 3.04230 -0.07279 -0.00694 -3.13890 3.12865 -0.00332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.002633 0.000650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.981757e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 16 17 17 18 18 19 20 21 22 22 22 16 3 4 7 10 9 9 8 23 11 25 14 12 13 16 17 14 24 18 26 21 19 20 22 19 20 27 21 28 29 30 31 32 33 34 1.9674 1.6618 1.6422 2.3783 1.9099 1.2907 1.2885 1.3526 1.0489 1.4221 1.0268 1.4898 1.4019 1.4059 1.4216 1.4224 1.4116 1.0946 1.4155 1.0958 1.4128 1.4202 1.4203 1.5162 1.4045 1.4061 1.099 1.4105 1.0943 1.0944 1.0955 1.0932 1.1032 1.1073 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 7 2 2 8 7 7 11 5 5 6 2 2 12 8 8 16 10 10 14 10 10 18 9 9 12 19 19 20 1 1 11 11 11 20 13 13 21 15 15 16 15 15 17 14 14 18 15 15 15 32 32 33 2 2 2 2 2 2 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 22 22 22 22 22 22 4 7 10 7 10 10 8 23 23 11 25 25 6 14 14 12 13 13 16 17 17 14 24 24 18 26 26 12 21 21 20 22 22 11 19 19 20 27 27 21 28 28 16 29 29 17 30 30 18 31 31 32 33 34 33 34 34 120.3733 106.6159 104.6391 116.9665 105.2392 100.3441 111.7923 88.0283 108.4953 129.0002 113.7089 117.2848 124.411 117.7171 117.8714 118.0529 118.5527 123.3632 120.2433 121.3233 118.433 116.5189 122.1528 121.3043 118.4653 119.701 121.7948 118.7035 118.8171 122.4792 118.1158 120.6759 121.2076 119.8368 118.8691 121.2941 119.9521 119.9881 119.8874 120.2835 119.8446 119.871 120.4547 119.9924 119.551 121.7018 119.4907 118.7903 118.8872 119.2025 121.908 111.8517 110.7736 111.358 107.3844 108.1589 107.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 10 10 3 3 4 4 7 7 2 2 23 23 7 7 25 25 5 5 6 6 2 2 13 13 2 2 12 12 8 8 17 17 8 8 16 16 10 10 24 24 10 10 26 26 9 9 12 12 20 20 22 22 19 19 22 22 19 19 19 20 20 20 1 1 11 11 11 11 27 27 13 13 28 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 8 23 8 23 8 23 12 13 12 13 12 13 11 25 11 25 16 17 16 17 12 21 12 21 14 24 14 24 18 26 18 26 1 19 1 19 20 27 20 27 9 21 9 21 21 28 21 28 18 31 18 31 16 29 16 29 17 30 17 30 32 33 34 32 33 34 15 29 15 29 15 30 15 30 14 31 14 71.8988 -37.2536 -150.0393 100.8083 -36.9195 -146.0719 157.32 -20.7198 29.5275 -148.5123 -92.3083 89.6519 -79.7181 99.3529 15.7141 -165.2149 -160.7923 18.9619 20.1648 -160.081 -179.2037 0.6532 1.0484 -179.0946 -178.4826 -0.243 -0.5442 177.6954 178.274 0.5024 0.3453 -177.4262 -2.1154 177.9403 178.1234 -1.8209 -177.449 7.3269 2.3095 -172.9146 -179.8787 0.2698 1.8656 -177.9859 0.1468 -179.5092 177.8693 -1.7867 -179.6628 -0.1984 0.1885 179.6529 1.5385 -178.9669 -178.1442 1.3504 -1.034 177.4428 178.647 -2.8762 -23.312 96.4511 -144.4671 157.0152 -83.2217 35.8601 179.9394 0.4426 -0.1158 -179.6127 -0.9065 -179.3937 174.3224 -4.1648 -0.4005 -179.8498 179.2554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.1257999999998 AuxInfo=1/0/N:22,18,21,13,20,17,19,12,15,14,10,16,11,1,8,7,9,5,6,3,4,2/E:(18,19)(20,21)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1/rA:34BrSO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;s2;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.901558 0.000000 6.025600 1.450327 0.000000 5.420211 1.435300 2.507078 0.000000 3.143306 6.180463 7.218439 6.590765 0.000000 2.908769 5.291369 6.589549 5.272475 2.164479 0.000000 4.222602 1.755181 2.512847 2.580586 6.344039 5.489355 0.000000 2.844408 2.643425 3.615206 3.407340 5.259442 4.546361 1.417303 0.000000 2.732685 5.159743 6.300592 5.441254 1.219507 1.223079 5.412863 4.431345 0.000000 4.105202 1.732707 2.592576 2.599200 4.677974 4.158478 2.786611 2.837016 3.750603 0.000000 2.813515 3.619537 4.228378 4.667850 5.245613 5.111220 2.446690 1.452092 4.708954 3.462918 0.000000 3.171331 2.701605 3.871317 3.100788 3.543541 2.767299 3.320752 2.847937 2.481361 1.394497 3.559150 0.000000 4.861494 2.720699 2.908177 3.758275 4.922548 4.959385 3.771586 3.830980 4.255190 1.399386 4.007794 2.425461 0.000000 3.072062 3.995291 4.989415 4.482297 2.309069 2.316902 4.513541 3.779754 1.478573 2.407902 4.073716 1.405079 2.780814 0.000000 4.196342 6.102364 6.346520 7.319870 5.951471 6.731000 5.136230 4.256094 5.984874 5.554311 2.812374 5.645443 5.474450 5.534462 0.000000 1.901756 4.629240 5.378567 5.570117 4.307515 4.537643 3.675775 2.397124 4.029097 4.013665 1.408363 3.695224 4.456562 3.748308 2.409170 0.000000 4.135030 4.104554 4.241250 5.339454 6.355802 6.427042 2.948605 2.551444 5.910604 4.155349 1.399172 4.613056 4.371748 5.110799 2.439452 2.420035 0.000000 4.841488 4.019933 4.301884 4.951568 4.141609 4.721051 4.888602 4.610291 3.768774 2.426718 4.536837 2.811451 1.399792 2.413931 5.446716 4.569924 4.968214 0.000000 2.894588 5.785607 6.337990 6.842881 4.734614 5.477749 4.866729 3.702903 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6.436692 1.352560 0.000000 7.305816 5.344058 6.529322 5.332202 1.290670 1.288513 6.234956 6.206975 0.000000 5.672801 1.909897 2.830827 2.827229 4.774489 4.171275 3.306884 3.424145 3.760118 0.000000 2.945300 3.876461 3.903644 5.413291 7.913963 7.509501 2.504562 1.422115 7.095178 4.088720 0.000000 6.171716 2.851589 4.089274 3.104009 3.650918 2.771927 4.026864 4.213524 2.496369 1.401934 5.118579 0.000000 5.440047 2.862030 3.067111 4.056349 5.024226 5.033713 4.002229 3.705051 4.296545 1.405932 3.895240 2.471836 0.000000 6.397238 4.156882 5.186735 4.477965 2.381982 2.382107 5.168936 5.070305 1.489766 2.392713 5.825494 1.411562 2.806802 0.000000 4.258729 6.175558 5.504406 7.794771 9.958398 9.978465 5.244109 4.284306 9.341921 6.299420 2.862778 7.494011 5.575242 7.974647 0.000000 1.967410 5.198224 5.225097 6.728631 8.287077 8.163912 3.739983 2.465758 7.636474 5.080721 1.421618 5.986126 4.669209 6.438283 2.451868 0.000000 4.268074 3.808165 3.244716 5.387517 8.635003 8.222323 3.040109 2.479676 7.785666 4.348998 1.422394 5.602228 4.025519 6.403752 2.468429 2.443311 0.000000 5.723281 4.182893 4.456919 5.187844 4.182627 4.812483 5.167898 4.682917 3.789667 2.424288 4.824264 2.852517 1.415457 2.431190 6.254300 5.275952 5.124297 0.000000 2.917433 6.197238 5.894419 7.794817 9.305937 9.372548 4.943459 3.757496 8.743108 6.091960 2.463280 7.110407 5.443782 7.484456 1.420238 1.404471 2.829110 5.968678 0.000000 4.769166 5.087907 4.240482 6.672842 9.620067 9.425508 4.430754 3.757421 8.876251 5.498133 2.448967 6.792149 4.905269 7.457287 1.420267 2.801922 1.406097 5.838235 2.436265 0.000000 6.200697 4.706406 5.361116 5.369438 2.772725 3.652318 5.670662 5.291465 2.498885 2.796886 5.721873 2.475944 2.450806 1.412796 7.447606 6.142026 6.226577 1.410461 6.991780 7.069286 0.000000 5.458072 7.557577 6.710012 9.173836 11.209317 11.376473 6.733670 5.799702 10.671001 7.662307 4.378614 8.884272 6.813813 9.289782 1.516197 3.842518 3.858282 7.383778 2.552085 2.558817 8.634625 0.000000 4.969080 2.566134 2.985855 3.653166 8.226998 7.132050 1.048900 1.956965 7.119833 3.886863 2.598494 4.789063 4.459721 5.981259 4.988618 3.934574 2.676609 5.741876 4.941819 4.005158 6.405700 6.406786 0.000000 6.696708 2.980850 4.453397 2.700739 4.001519 2.458078 4.086858 4.550343 2.721502 2.190168 5.647259 1.094587 3.466522 2.190028 8.203957 6.598481 6.153721 3.946704 7.806591 7.435809 3.467686 9.639627 4.857211 0.000000 2.650594 3.667358 4.524540 4.851099 6.565405 5.926107 2.000155 1.026810 5.691528 3.525208 2.101319 4.019881 3.841808 4.697034 4.839798 2.653877 3.364975 4.567762 4.047907 4.537829 4.957222 6.336118 2.843257 4.350987 0.000000 5.463539 2.952347 2.576038 4.357240 6.101360 6.099277 4.007885 3.661325 5.391366 2.168853 3.502474 3.449793 1.095752 3.901678 4.789981 4.323896 3.295809 2.199672 4.895603 4.018960 3.453965 5.956971 4.226565 4.353056 4.040220 0.000000 5.131336 3.056338 2.277459 4.565595 8.550095 7.958324 2.796140 2.727178 7.609460 3.956959 2.189410 5.261677 3.826653 6.220146 3.456823 3.441709 1.098962 5.102931 3.924549 2.173663 6.179698 4.731208 2.243118 5.724861 3.700435 3.079637 0.000000 5.927832 5.039524 5.035869 6.150877 4.839826 5.781454 5.923541 5.282445 4.669936 3.419428 5.150129 3.946798 2.177783 3.425952 6.078920 5.400421 5.351745 1.094320 5.856193 5.814977 2.173571 7.037975 6.416086 5.040876 5.201479 2.537605 5.453259 0.000000 2.995034 7.201393 6.954364 8.787303 9.760673 9.985170 5.877171 4.628988 9.306189 6.951010 3.448441 7.880022 6.245771 8.118652 2.183744 2.164808 3.923420 6.587595 1.094400 3.434192 7.543223 2.764018 5.946003 8.601053 4.747749 5.766397 5.018398 6.375008 0.000000 5.864167 5.435154 4.294766 6.949632 10.280369 10.069585 5.104927 4.635098 9.521317 5.997740 3.434637 7.357513 5.380352 8.065937 2.179228 3.897059 2.158891 6.361572 3.431563 1.095464 7.658984 2.767090 4.529486 7.991802 5.485814 4.381217 2.482273 6.289718 4.345167 0.000000 6.731688 5.798999 6.418609 6.411846 2.418893 3.966245 6.687063 6.220207 2.687267 3.889560 6.590986 3.451569 3.453219 2.167487 8.142091 6.846371 7.143339 2.194151 7.621463 7.892764 1.093154 9.247882 7.448076 4.351101 5.797872 4.378056 7.172986 2.533370 8.055727 8.495490 0.000000 5.412672 8.242027 7.497583 9.878219 11.295908 11.643523 7.366746 6.301328 10.867086 8.132439 4.903966 9.277106 7.199422 9.536348 2.181966 4.088907 4.630670 7.580037 2.696865 3.450231 8.780206 1.103175 7.162938 10.084670 6.689593 6.426138 5.577077 7.132622 2.479414 3.786218 9.283231 0.000000 5.935736 8.104850 7.252833 9.681485 12.108811 12.145036 7.101021 6.252229 11.511905 8.408131 4.865989 9.637717 7.672945 10.138597 2.171614 4.365340 4.315975 8.339079 3.127859 3.040682 9.571523 1.107306 6.669899 10.320721 6.838018 6.808204 5.149134 8.060407 3.279807 3.130455 10.226893 1.781312 0.000000 6.298321 7.635874 6.590492 9.232520 11.384277 11.603600 7.138234 6.304222 10.857751 7.747401 4.899219 9.031792 6.812736 9.430199 2.176439 4.582247 4.127424 7.384186 3.402634 2.748250 8.711803 1.103995 6.751671 9.824119 6.909665 5.863908 4.823739 6.964600 3.720663 2.565763 9.322394 1.787435 1.778742 0.000000 0.2703456 0.1226238 0.1027328 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= 245 245 245 245 245 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12720 NPrTT= 64385 LenC2= 10800 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 5.95D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 242 242 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1376.72442003636 -1376.82372271306 -0.099302676705 -1371.16814943679 5.655573276269 -1377.06255388403 -5.894404447240 -1377.39259931996 -0.330045435923 -1377.45651627244 -0.063916952482 -1377.47342655067 -0.016910278234 -1377.48032373593 -0.006897185257 -1377.48229061208 -0.001966876149 -1377.48257284570 -0.000282233619 -1377.48268871558 -0.000115869881 -1377.48273477031 -0.000046054734 -1377.48275782942 -0.000023059110 -1377.48276130628 -0.000003476858 -1377.48276188894 -0.000000582658 -1377.48276192273 -0.000000033795 -1377.48276192797 -0.000000005241 -1377.48276192837 -0.000000000397 -1377.48276192842 -0.000000000053 -1377.48276192842 0.000000000004 -1377.48276193 20 1.365573420364e+03 -7.244367628142e+03 2.492606216821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213681 IEndB= 213681 NGot= 402653184 MDV= 402520406 LenX= 402520406 LenY= 402455956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.19076018e+00 -4.18423238e-02 1.87982100e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 7 7 7 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 0.024623980 0.006488627 -0.024492120 0.107153403 -0.022183439 -0.008191269 -0.039765440 0.051196580 0.174968511 -0.138371184 0.013805542 -0.141753021 0.068312612 -0.064142268 0.012637841 -0.037098859 0.030223928 -0.078918915 0.038186890 0.011851087 -0.013951030 0.009617133 0.041259219 -0.006102371 -0.043062248 0.006712823 0.055149070 0.025820588 -0.052672777 -0.001521883 -0.011151199 -0.010247491 -0.008898383 -0.003055514 -0.000561291 -0.019547250 -0.004686950 0.008403301 0.017358140 -0.008696579 0.005295181 0.012699425 0.002707924 -0.000129343 0.003477413 0.000820207 0.005531759 0.002810313 -0.008630588 0.005033616 -0.000573857 -0.001688311 -0.003694693 0.005978570 0.005696008 -0.003085615 -0.001397625 0.001661338 0.002989979 0.005310280 0.007970627 -0.010791151 -0.006708546 0.012059080 -0.003680257 0.006125155 -0.009314755 -0.004247024 0.002964384 0.001212431 -0.002999203 0.005316469 -0.003442932 -0.012784443 0.004306502 0.001135692 0.001234121 -0.002684245 -0.002940125 0.002322105 0.002244481 -0.000159261 -0.000799264 0.001937737 0.000923137 -0.001656623 -0.000850063 0.001448078 0.000893680 0.002706541 0.000000237 0.001551529 -0.000833013 0.000754399 -0.003824876 -0.000177402 0.003296055 0.000237959 -0.001989790 -0.001335875 0.002468721 0.002599949 0.174968511 0.034231408 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1377.62612008951 -1377.62679326582 -0.000673176312 -1377.62678166240 0.000011603422 -1377.62679320020 -0.000011537801 -1377.62679349769 -0.000000297495 -1377.62679371604 -0.000000218344 -1377.62679373288 -0.000000016847 -1377.62679373374 -0.000000000859 -1377.62679373444 -0.000000000702 -1377.62679373448 -0.000000000041 -1377.62679373451 -0.000000000023 -1377.62679373 11 1.363237332858e+03 -6.889795779995e+03 2.317383053626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 213681 IEndB= 213681 NGot= 402653184 MDV= 402520406 LenX= 402520406 LenY= 402455956 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 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 -88.255000 -18.812670 -18.812410 -18.764784 -18.761384 -14.223218 -14.123803 -14.090557 -10.002526 -10.002192 -9.995748 -9.974281 -9.960745 -9.959312 -9.958218 -9.957787 -9.955223 -9.951988 -9.948877 -9.943757 -9.922809 -7.848537 -5.869150 -5.867372 -5.863029 -1.122361 -0.989219 -0.967413 -0.946730 -0.865678 -0.844062 -0.838941 -0.789804 -0.774161 -0.761170 -0.732837 -0.722176 -0.706089 -0.663254 -0.655970 -0.636900 -0.593928 -0.584900 -0.582135 -0.545880 -0.538293 -0.515728 -0.508715 -0.480874 -0.474054 -0.470183 -0.461197 -0.454270 -0.439349 -0.437383 -0.433272 -0.430486 -0.426342 -0.412928 -0.406997 -0.388342 -0.386140 -0.375026 -0.370972 -0.369783 -0.359622 -0.359267 -0.346648 -0.339500 -0.310307 -0.300950 -0.291952 -0.282734 -0.279676 -0.274648 -0.268750 -0.265419 -0.255278 -0.250438 -0.244267 -0.239363 -0.235091 -0.203870 -0.151131 -0.150895 -0.092486 -0.085647 -0.082102 -0.069019 -0.065651 -0.031446 -0.021259 0.007147 0.007964 0.026599 0.031022 0.047516 0.052017 0.056585 0.058651 0.062530 0.075816 0.082372 0.100601 0.108669 0.109187 0.119858 0.121138 0.132090 0.137309 0.144713 0.146062 0.152853 0.163836 0.173959 0.178462 0.185648 0.198979 0.202658 0.211567 0.216950 0.221636 0.227895 0.241088 0.245773 0.260936 0.273349 0.281596 0.285595 0.294388 0.298817 0.302377 0.313941 0.317400 0.320133 0.324826 0.331036 0.339035 0.340456 0.343421 0.351800 0.355488 0.362252 0.364892 0.365963 0.374706 0.380396 0.382665 0.388001 0.396460 0.399338 0.409951 0.418530 0.424599 0.435383 0.442195 0.449875 0.461730 0.469042 0.480472 0.487386 0.500360 0.507322 0.519940 0.527936 0.535306 0.538409 0.552462 0.566422 0.570960 0.580481 0.589192 0.599616 0.615539 0.624247 0.628727 0.644210 0.655032 0.662476 0.668789 0.672856 0.687393 0.696387 0.709349 0.722702 0.724705 0.739550 0.762505 0.775511 0.794876 0.801266 0.815307 0.830177 0.846844 0.861847 0.865040 0.873429 0.910350 0.921792 0.928229 0.935780 0.950653 0.959846 0.977831 0.988298 0.996490 1.036472 1.044778 1.046920 1.059674 1.068493 1.094272 1.154077 1.194437 1.224091 1.240806 1.259425 1.285682 1.305408 1.357414 1.361963 1.424689 1.428847 1.461786 1.535163 1.596117 1.735796 5.078142 5.113083 5.135128 7.362628 7.862439 22.231077 22.242965 22.490997 22.509530 22.521455 22.541056 22.588117 22.603038 22.618975 22.649259 22.665116 22.735115 22.748625 31.328551 31.357077 31.454406 41.401316 41.435178 41.442956 41.542866 191.602243 121.097396 29.116643 29.116804 29.119445 29.119852 22.046792 22.045250 22.049384 15.956083 15.955700 15.954689 15.953429 15.953398 15.956519 15.954572 15.954455 15.955565 15.954043 15.954066 15.954673 15.955916 18.403490 17.465188 17.470672 17.477259 2.500861 2.035125 2.819978 2.604876 2.852243 1.436988 1.591076 1.026080 1.642623 1.857335 1.716825 1.624473 1.499531 2.011184 1.571354 2.378412 1.468853 1.659760 1.646178 2.242939 1.372636 1.681226 1.652576 1.705625 1.776182 1.811412 1.374599 1.307265 2.200700 1.512628 1.596807 1.302919 1.459474 1.140049 1.022017 1.453210 2.321095 1.148748 1.501207 1.259805 1.497049 1.500958 1.373083 1.451835 0.878094 1.283112 1.358277 1.972066 1.360891 1.718697 2.375720 1.341200 1.194328 2.563728 2.199858 2.281019 2.336572 2.204020 2.477749 2.417282 1.722525 1.466121 1.428684 1.847351 1.699881 2.944540 2.676435 2.483722 0.969434 0.411078 0.462675 1.493207 2.421406 2.102413 1.197941 1.917735 1.233282 1.183538 1.676007 2.048922 1.410291 1.340629 1.442834 1.199497 1.767496 1.203466 1.563762 1.640811 1.372839 1.934618 1.424062 1.642771 1.820569 1.936269 1.317932 1.724983 1.564214 1.333553 1.340461 1.380374 1.471430 1.442992 1.767756 1.520581 1.878233 1.539804 1.516754 1.565599 1.516515 1.473142 1.622037 1.756061 1.465210 2.162705 1.854436 2.087076 1.762070 2.042017 1.836590 1.734388 2.204941 2.119697 2.105037 1.902723 1.627839 1.721488 2.049275 1.768994 2.060736 2.091471 1.950575 1.704880 1.999352 1.880355 1.953422 2.023081 2.098624 2.127666 2.264915 2.425289 2.324278 2.220589 2.295883 2.442844 3.275828 2.932899 2.830607 2.406403 2.414093 2.183603 2.194397 2.468905 2.451821 2.343163 2.581033 2.501945 2.541919 2.261096 2.434497 2.250917 2.303686 2.312183 2.506618 2.675208 2.489100 2.647145 2.361270 2.638437 2.652747 2.723695 2.933681 2.910499 2.833011 2.857120 2.937492 2.892981 2.942466 2.952550 2.880664 2.827908 2.929325 2.956734 2.815987 2.761097 3.019503 2.689218 2.950289 2.598287 3.013279 2.675979 2.700173 2.963290 2.774685 3.700143 4.004204 3.645841 3.475327 3.958187 3.527632 4.778516 4.404999 5.351622 13.864159 13.821311 13.873938 29.598020 3.636206 57.407263 57.406756 57.408990 57.409530 57.406378 57.407480 57.398885 57.395814 57.380885 57.397459 57.393152 57.384406 57.382177 80.066906 80.092074 80.046713 105.858518 105.852385 105.852632 105.838459 495.321012 1.363237332858D+03 PT28928.600S 2018-04-10T13:22:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br S O O O O N N N 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 0.075964 1.123530 -0.584584 -0.503622 -0.154230 -0.162529 -0.525645 -0.417368 0.000201 -0.085280 0.499830 -0.288231 -0.263263 0.394149 0.484069 -0.395119 -0.320161 -0.165167 -0.349739 -0.446918 -0.382377 -0.818390 0.334698 0.342871 0.343542 0.290914 0.225781 0.251849 0.259791 0.245158 0.283982 0.235373 0.240102 0.230819 0.00000 -14.22322 -14.12380 -14.09056 -10.00253 -10.00219 -9.99575 -9.97428 -9.96075 -9.95931 -9.95822 -9.95779 -9.95522 -9.95199 -9.94888 -9.94376 -9.92281 -7.84854 -5.86915 -5.86737 -5.86303 -1.12236 -0.98922 -0.96741 -0.94673 -0.86568 -0.84406 -0.83894 -0.78980 -0.77416 -0.76117 -0.73284 -0.72218 -0.70609 -0.66325 -0.65597 -0.63690 -0.59393 -0.58490 -0.58214 -0.54588 -0.53829 -0.51573 -0.50871 -0.48087 -0.47405 -0.47018 -0.46120 -0.45427 -0.43935 -0.43738 -0.43327 -0.43049 -0.42634 -0.41293 -0.40700 -0.38834 -0.38614 -0.37503 -0.37097 -0.36978 -0.35962 -0.35927 -0.34665 -0.33950 -0.31031 -0.30095 -0.29195 -0.28273 -0.27968 -0.27465 -0.26875 -0.26542 -0.25528 -0.25044 -0.24427 -0.23936 -0.23509 -0.20387 -0.15113 -0.15090 -0.09249 -0.08565 -0.08210 -0.06902 -0.06565 -0.03145 -0.02126 0.00715 0.00796 0.02660 0.03102 0.04752 0.05202 0.05659 0.05865 0.06253 0.07582 0.08237 0.10060 0.10867 0.10919 0.11986 0.12114 0.13209 0.13731 0.14471 0.14606 0.15285 0.16384 0.17396 0.17846 0.18565 0.19898 0.20266 0.21157 0.21695 0.22164 0.22790 0.24109 0.24577 0.26094 0.27335 0.28160 0.28560 0.29439 0.29882 0.30238 0.31394 0.31740 0.32013 0.32483 0.33104 0.33904 0.34046 0.34342 0.35180 0.35549 0.36225 0.36489 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-0.27698 -0.11961 0.51006 -0.17835 -0.25583 0.13851 -0.19726 -0.00146 -0.14348 -0.12647 -0.04219 -0.03213 -0.03701 -0.04419 -0.15710 -0.09938 -0.20558 0.09705 -0.28804 0.09052 0.11738 0.02404 -0.13890 0.03856 0.03506 0.00260 0.19837 -0.02952 0.00686 -0.10953 -0.61482 -0.53758 -1.16224 -0.33867 -0.13168 0.11451 -0.09894 -0.34174 0.03882 0.13597 0.13363 0.29686 0.06077 1.17680 1.62303 0.86411 0.07315 -0.77272 -0.12123 -0.19154 0.60583 0.02879 0.37625 0.03855 -0.13926 0.01917 0.15449 0.03537 0.05623 0.01076 -0.00098 -0.05503 -0.01734 0.00529 0.00640 -0.01993 -0.02891 -0.18729 -0.01151 -0.05581 -0.00538 -0.00135 -0.00078 0.01077 -0.10296 0.00585 -0.10634 -0.00838 -0.00234 -0.00020 -0.00134 0.00090 -0.00065 0.00090 -0.00255 -0.00068 -0.00034 0.00096 -0.00277 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21591 0.79234 1.34610 1.31210 0.99894 0.51625 0.50362 0.22831 0.01928 0.01740 0.01028 0.74116 1.22717 0.97999 1.00375 1.15794 0.65554 1.79649 1.79673 1.79604 0.20929 0.21035 0.20925 0.68996 0.68422 0.68672 0.38632 0.55153 0.36001 1.13285 0.85897 0.97537 1.01476 1.17725 1.21400 0.86429 0.49800 0.51903 0.31972 1.13289 0.85890 0.98330 1.01748 0.85479 1.22210 1.16721 0.30571 0.50298 0.48031 1.13277 0.85881 0.99222 0.93084 1.16339 0.88180 1.23874 0.39420 0.19140 0.41663 1.13277 0.85880 0.99345 0.93025 0.98415 1.21411 1.08428 0.29343 0.36652 0.33066 1.16023 0.82991 0.92156 0.90105 0.86965 0.86148 1.03861 0.19355 0.15965 0.33331 1.15922 0.83102 0.83568 0.73829 0.95734 1.07794 1.03671 0.18564 0.30631 0.27584 1.15967 0.83046 0.89567 0.64554 0.96608 0.95724 0.98393 0.22359 0.09189 0.22227 1.17447 0.81388 0.74671 0.62147 0.86385 0.81457 0.88354 0.13010 0.00378 0.06921 1.17433 0.81405 0.76094 0.30004 0.85275 0.85869 0.87879 -0.20770 0.13126 -0.18981 1.17437 0.81397 0.75543 0.57753 0.84970 0.90243 0.86556 0.19698 0.07180 0.15499 1.17442 0.81401 0.75976 0.55111 0.81543 0.91246 0.87357 0.13657 -0.01102 0.18191 1.17442 0.81397 0.77055 0.35777 0.85224 0.90323 0.81143 0.04975 -0.17128 0.03754 1.17445 0.81404 0.76177 0.38721 0.90560 0.76898 0.88862 -0.15263 0.14214 -0.14525 1.17448 0.81392 0.73825 0.74362 0.92065 0.83500 0.77846 0.13408 0.23739 0.05605 1.17436 0.81402 0.75384 0.54646 0.96458 0.77754 0.87934 0.20555 0.22857 0.02787 1.17441 0.81412 0.75731 0.53388 0.83840 0.90537 0.86154 0.19072 -0.00806 0.11708 1.17438 0.81400 0.75361 0.54789 0.92583 0.80093 0.89277 0.19522 0.20818 0.04581 1.17439 0.81404 0.75288 0.56554 0.90105 0.77813 0.93300 0.04356 0.22242 0.20268 1.17440 0.81405 0.75852 0.56525 0.80863 0.95766 0.84243 0.14650 0.16378 0.12272 1.17418 0.81434 0.72355 0.73333 0.89847 0.93260 0.90547 0.18640 0.23315 0.19421 0.49615 0.21618 0.49716 0.16627 0.48342 0.17213 0.50541 0.20033 0.49930 0.19647 0.51256 0.23710 0.51144 0.22870 0.51332 0.23513 0.50541 0.20101 0.50971 0.25906 0.50501 0.24756 0.50818 0.25632 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 Br S O O O O N N N 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 0.039465 0.857521 -0.574239 -0.525677 -0.200798 -0.188435 -0.269017 -0.403990 0.023663 -0.121579 0.626660 -0.362766 -0.208220 0.400384 0.455066 -0.431891 -0.372135 -0.184768 -0.358616 -0.387674 -0.353936 -0.795701 0.287667 0.336576 0.344457 0.294254 0.304236 0.250342 0.259859 0.251552 0.293578 0.231230 0.247435 0.235498 0.00000 4.14772378e+00 2.30872068e-01 1.29938411e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5425 0.5868 3.3027 11.0633 -161.6148 -150.4130 -150.3324 2.9640 2.5389 -9.6819 -7.4947 3.7071 3.7876 2.9640 2.5389 -9.6819 221.3711 69.7604 86.7161 70.1500 24.6356 91.4347 93.8606 45.1745 85.2294 65.1142 -6553.7060 -3873.0744 -2417.3292 -1121.8979 -677.0649 -1433.2727 -1004.0067 -750.6734 -836.9786 -1914.1322 -1560.2198 -1179.3510 -343.2140 -380.1814 -480.1978 0 -1377.6267937 9.779E-9 1.377E-5 -5.5721167,2.756102,2.8160147,2.2036782,1.8875868,-7.1982321 C01 [X(C13H12Br1N3O4S1)] 4.1477238 0.2308721 1.2993841 @ -0.000004386 0.000006501 -0.000003373 0.000015452 -0.000004421 -0.000020862 0.000004822 -0.000005073 0.000027191 -0.000012390 0.000007694 0.000006004 0.000000691 0.000005726 0.000002887 -0.000004921 0.000008515 -0.000002640 -0.000015317 -0.000003450 -0.000006150 0.000001022 0.000008791 0.000011700 -0.000003112 0.000001362 0.000002737 -0.000008707 0.000020537 0.000004112 0.000009975 -0.000001028 -0.000011952 0.000002980 -0.000008079 0.000003426 0.000003078 -0.000000612 -0.000001503 -0.000003207 -0.000001976 -0.000008002 0.000010336 0.000031431 -0.000004551 -0.000009713 -0.000017338 0.000007029 0.000000163 -0.000018986 0.000025599 -0.000001931 -0.000000523 -0.000004017 -0.000004485 -0.000003345 -0.000008450 0.000001917 -0.000007437 -0.000001508 -0.000000360 0.000003852 -0.000003276 0.000003478 0.000084254 -0.000020545 0.000006916 -0.000005066 0.000002930 -0.000000464 0.000007367 0.000001511 -0.000006017 0.000002156 -0.000003333 0.000003421 -0.000004747 -0.000001440 0.000004697 -0.000000178 0.000000726 0.000001034 -0.000000918 -0.000004532 0.000005122 0.000006615 -0.000005406 0.000002725 0.000006720 0.000001112 -0.000002811 -0.000001223 -0.000004380 -0.000000055 -0.000035468 -0.000000802 -0.000009132 -0.000047290 0.000002113 0.000009179 -0.000034367 0.000017647 374.1257999999998 AuxInfo=1/0/N:22,20,17,19,15,16,11,1,7,8;18,21,13,12,14,10,9,5,6,3,4,2/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34BrS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000292057 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H12BrN3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.1257999999998 0 1 AuxInfo=1/0/N:22,20,17,19,15,16,11,1,7,8;18,21,13,12,14,10,9,5,6,3,4,2/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34BrS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26118.inp" -scrdir="/scratch/" chk=000292057-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292057 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 79 32 16 16 16 16 14 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 2 2 2 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 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| 0.000187 0.000053 0.092847 0.029439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.775538e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1831.5485713229 253 583 253 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.1257999999998 AuxInfo=1/0/N:22,20,17,19,15,16,11,1,7,8;18,21,13,12,14,10,9,5,6,3,4,2/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34BrS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.114089 0.000000 6.585151 1.661808 0.000000 7.446017 1.642171 2.866713 0.000000 7.828246 6.491409 7.554396 6.573158 0.000000 7.783579 5.405901 6.784937 5.057451 2.281613 0.000000 4.428518 2.378343 3.267798 3.448973 7.332305 6.238503 0.000000 3.153650 3.142356 3.759106 4.477298 7.146579 6.436692 1.352560 0.000000 7.305817 5.344059 6.529321 5.332203 1.290671 1.288513 6.234956 6.206976 0.000000 5.672802 1.909898 2.830827 2.827230 4.774489 4.171274 3.306884 3.424146 3.760117 0.000000 2.945301 3.876460 3.903644 5.413291 7.913963 7.509500 2.504562 1.422115 7.095178 4.088719 0.000000 6.171716 2.851589 4.089274 3.104010 3.650918 2.771927 4.026864 4.213524 2.496368 1.401934 5.118579 0.000000 5.440047 2.862030 3.067111 4.056349 5.024226 5.033713 4.002229 3.705051 4.296545 1.405932 3.895240 2.471836 0.000000 6.397238 4.156882 5.186735 4.477966 2.381983 2.382107 5.168936 5.070306 1.489766 2.392712 5.825494 1.411562 2.806802 0.000000 4.258730 6.175558 5.504407 7.794771 9.958398 9.978465 5.244109 4.284306 9.341922 6.299421 2.862779 7.494011 5.575242 7.974647 0.000000 1.967410 5.198224 5.225097 6.728631 8.287077 8.163912 3.739983 2.465758 7.636474 5.080721 1.421618 5.986126 4.669209 6.438283 2.451869 0.000000 4.268075 3.808166 3.244716 5.387518 8.635004 8.222323 3.040109 2.479676 7.785667 4.348999 1.422394 5.602228 4.025519 6.403753 2.468429 2.443311 0.000000 5.723281 4.182893 4.456919 5.187844 4.182627 4.812482 5.167898 4.682917 3.789667 2.424287 4.824263 2.852517 1.415457 2.431190 6.254300 5.275952 5.124298 0.000000 2.917434 6.197238 5.894419 7.794817 9.305938 9.372548 4.943460 3.757496 8.743109 6.091960 2.463281 7.110407 5.443782 7.484457 1.420238 1.404472 2.829110 5.968678 0.000000 4.769166 5.087906 4.240482 6.672842 9.620067 9.425508 4.430754 3.757421 8.876251 5.498133 2.448967 6.792149 4.905268 7.457287 1.420268 2.801923 1.406096 5.838235 2.436265 0.000000 6.200697 4.706407 5.361116 5.369439 2.772725 3.652318 5.670662 5.291465 2.498886 2.796886 5.721873 2.475944 2.450806 1.412797 7.447607 6.142025 6.226577 1.410461 6.991780 7.069286 0.000000 5.458072 7.557576 6.710012 9.173836 11.209317 11.376473 6.733670 5.799702 10.671001 7.662307 4.378614 8.884272 6.813813 9.289782 1.516197 3.842518 3.858282 7.383778 2.552084 2.558817 8.634625 0.000000 4.969080 2.566133 2.985855 3.653166 8.226998 7.132050 1.048900 1.956964 7.119832 3.886863 2.598494 4.789063 4.459721 5.981259 4.988618 3.934574 2.676609 5.741875 4.941819 4.005158 6.405700 6.406786 0.000000 6.696708 2.980851 4.453397 2.700739 4.001519 2.458078 4.086858 4.550343 2.721502 2.190168 5.647259 1.094588 3.466522 2.190029 8.203957 6.598481 6.153721 3.946704 7.806592 7.435809 3.467687 9.639627 4.857211 0.000000 2.650594 3.667358 4.524540 4.851099 6.565405 5.926106 2.000155 1.026810 5.691528 3.525208 2.101318 4.019881 3.841808 4.697034 4.839798 2.653877 3.364975 4.567761 4.047907 4.537829 4.957221 6.336118 2.843257 4.350987 0.000000 5.463539 2.952347 2.576037 4.357240 6.101361 6.099277 4.007885 3.661325 5.391366 2.168853 3.502474 3.449793 1.095752 3.901679 4.789981 4.323896 3.295810 2.199672 4.895604 4.018960 3.453966 5.956971 4.226565 4.353056 4.040220 0.000000 5.131336 3.056337 2.277459 4.565595 8.550095 7.958323 2.796140 2.727178 7.609460 3.956959 2.189410 5.261676 3.826653 6.220146 3.456823 3.441710 1.098963 5.102931 3.924549 2.173663 6.179698 4.731208 2.243118 5.724861 3.700435 3.079636 0.000000 5.927833 5.039524 5.035869 6.150877 4.839826 5.781454 5.923541 5.282445 4.669937 3.419428 5.150128 3.946797 2.177783 3.425952 6.078920 5.400421 5.351745 1.094321 5.856193 5.814977 2.173571 7.037975 6.416086 5.040876 5.201479 2.537606 5.453259 0.000000 2.995035 7.201393 6.954364 8.787304 9.760673 9.985170 5.877171 4.628988 9.306189 6.951010 3.448442 7.880022 6.245771 8.118652 2.183744 2.164808 3.923420 6.587595 1.094400 3.434193 7.543223 2.764018 5.946003 8.601053 4.747749 5.766398 5.018399 6.375008 0.000000 5.864167 5.435153 4.294765 6.949631 10.280368 10.069585 5.104926 4.635097 9.521317 5.997740 3.434636 7.357513 5.380352 8.065937 2.179229 3.897060 2.158890 6.361572 3.431563 1.095463 7.658984 2.767089 4.529485 7.991802 5.485814 4.381217 2.482272 6.289718 4.345167 0.000000 6.731688 5.799000 6.418609 6.411847 2.418893 3.966245 6.687063 6.220207 2.687267 3.889560 6.590986 3.451569 3.453220 2.167487 8.142091 6.846371 7.143340 2.194152 7.621464 7.892765 1.093154 9.247882 7.448076 4.351101 5.797872 4.378057 7.172986 2.533370 8.055728 8.495491 0.000000 5.412672 8.242027 7.497583 9.878219 11.295908 11.643522 7.366746 6.301328 10.867086 8.132439 4.903966 9.277106 7.199422 9.536348 2.181965 4.088907 4.630669 7.580037 2.696864 3.450231 8.780206 1.103176 7.162938 10.084670 6.689593 6.426138 5.577077 7.132622 2.479414 3.786219 9.283231 0.000000 5.935736 8.104849 7.252833 9.681485 12.108811 12.145035 7.101021 6.252228 11.511905 8.408131 4.865989 9.637717 7.672945 10.138597 2.171614 4.365340 4.315975 8.339079 3.127859 3.040683 9.571523 1.107305 6.669899 10.320721 6.838018 6.808204 5.149134 8.060407 3.279807 3.130455 10.226894 1.781313 0.000000 6.298321 7.635873 6.590492 9.232520 11.384277 11.603600 7.138233 6.304222 10.857752 7.747401 4.899219 9.031792 6.812736 9.430199 2.176439 4.582247 4.127423 7.384186 3.402633 2.748250 8.711802 1.103995 6.751671 9.824118 6.909664 5.863908 4.823739 6.964600 3.720663 2.565763 9.322394 1.787435 1.778742 0.000000 C13H12BrN3O4S 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 0 374.1257999999998 AuxInfo=1/0/N:22,20,17,19,15,16,11,1,7,8;18,21,13,12,14,10,9,5,6,3,4,2/E:;(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.2;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:34BrS3O1O1O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s2;s2;;;;s7;s5s6;s2;s8;s10;s10;s9s12;;s1s11;s11;s13;s15s16;s15s17;s14s18;s15;s7;s12;s8;s13;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2703456 0.1226238 0.1027328 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= 12720 NPrTT= 64385 LenC2= 10800 LenP2D= 33690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 253 RedAO= T EigKep= 5.95D-04 NBF= 253 NBsUse= 253 1.00D-06 EigRej= -1.00D+00 NBFU= 253 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= 243 243 243 243 243 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1376.83216448555 -1376.63600335667 0.196161128880 -1365.08772913724 11.548274219423 -1376.45520223249 -11.367473095251 -1371.06423379073 5.390968441763 -1377.42290778871 -6.358673997981 -1377.49059834236 -0.067690553645 -1377.56378073295 -0.073182390592 -1377.61617682979 -0.052396096835 -1377.61600864079 0.000168188992 -1377.62383532892 -0.007826688127 -1377.62655122963 -0.002715900713 -1377.62657737189 -0.000026142258 -1377.62667199159 -0.000094619699 -1377.62667681673 -0.000004825136 -1377.62668012154 -0.000003304811 -1377.62668031423 -0.000000192692 -1377.62668054656 -0.000000232334 -1377.62668062994 -0.000000083377 -1377.62668080174 -0.000000171801 -1377.62668100082 -0.000000199077 -1377.62668102542 -0.000000024595 -1377.62668102841 -0.000000002998 -1377.62668102858 -0.000000000162 -1377.62668102859 -0.000000000014 -1377.62668103 25 1.363237894696e+03 -6.889796556834e+03 2.317383409787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 214093 IEndB= 214093 NGot= 402653184 MDV= 402519994 LenX= 402519994 LenY= 402455544 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652587 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.54D+03 4.24D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.87D+03 7.84D+00. 102 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.70D+00 5.46D-01. 102 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.62D-03 1.01D-02. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.53D-06 9.56D-05. 24 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.85D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.96D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.231 -5.704 239.486 45.010 -4.398 185.071 873.136 -202.293 674.019 119.925 15.270 481.462 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4595.100S 2018-04-10T13:42:11.000+02:00 -88.25498 -18.81267 -18.81241 -18.76478 -18.76135 -14.22322 -14.12379 -14.09055 -10.00252 -10.00219 -9.99575 -9.97428 -9.96075 -9.95931 -9.95822 -9.95778 -9.95522 -9.95198 -9.94887 -9.94375 -9.92280 -7.84852 -5.86914 -5.86736 -5.86302 -1.12236 -0.98922 -0.96741 -0.94672 -0.86567 -0.84406 -0.83894 -0.78980 -0.77416 -0.76117 -0.73284 -0.72217 -0.70609 -0.66326 -0.65597 -0.63690 -0.59393 -0.58490 -0.58214 -0.54588 -0.53829 -0.51573 -0.50871 -0.48087 -0.47406 -0.47018 -0.46120 -0.45427 -0.43935 -0.43738 -0.43327 -0.43049 -0.42634 -0.41293 -0.40699 -0.38834 -0.38613 -0.37502 -0.37097 -0.36978 -0.35962 -0.35927 -0.34664 -0.33950 -0.31030 -0.30095 -0.29195 -0.28273 -0.27968 -0.27465 -0.26875 -0.26542 -0.25528 -0.25044 -0.24426 -0.23936 -0.23507 -0.20387 -0.15113 -0.15090 -0.09248 -0.08564 -0.08210 -0.06902 -0.06565 -0.03144 -0.02125 0.00720 0.00795 0.02651 0.03097 0.04752 0.05202 0.05658 0.05864 0.06253 0.07582 0.08238 0.10061 0.10868 0.10919 0.11986 0.12115 0.13209 0.13731 0.14471 0.14608 0.15285 0.16384 0.17398 0.17849 0.18568 0.19899 0.20266 0.21153 0.21695 0.22164 0.22790 0.24111 0.24578 0.26094 0.27338 0.28163 0.28563 0.29439 0.29887 0.30238 0.31395 0.31740 0.32016 0.32485 0.33109 0.33906 0.34046 0.34343 0.35182 0.35551 0.36228 0.36490 0.36597 0.37471 0.38041 0.38267 0.38803 0.39647 0.39937 0.40996 0.41854 0.42462 0.43538 0.44222 0.44988 0.46176 0.46905 0.48047 0.48740 0.50038 0.50734 0.51993 0.52792 0.53533 0.53842 0.55249 0.56642 0.57097 0.58049 0.58919 0.59964 0.61557 0.62427 0.62873 0.64421 0.65503 0.66250 0.66879 0.67288 0.68738 0.69642 0.70937 0.72268 0.72469 0.73951 0.76252 0.77550 0.79491 0.80129 0.81532 0.83020 0.84687 0.86186 0.86506 0.87345 0.91035 0.92178 0.92823 0.93579 0.95066 0.95986 0.97783 0.98832 0.99650 1.03651 1.04480 1.04693 1.05967 1.06848 1.09427 1.15407 1.19446 1.22410 1.24082 1.25946 1.28570 1.30543 1.35744 1.36198 1.42469 1.42886 1.46180 1.53518 1.59614 1.73581 5.07817 5.11309 5.13517 7.36265 7.86239 22.23108 22.24297 22.49100 22.50953 22.52145 22.54106 22.58812 22.60304 22.61898 22.64926 22.66512 22.73511 22.74863 31.32855 31.35708 31.45441 41.40133 41.43518 41.44297 41.54286 191.60226 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 Br S O O O O N N N 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 0.039440 0.857821 -0.574379 -0.525724 -0.200821 -0.188432 -0.269087 -0.404060 0.023653 -0.121643 0.626794 -0.362786 -0.208315 0.400455 0.455053 -0.431833 -0.372124 -0.184804 -0.358605 -0.387683 -0.353813 -0.795702 0.287653 0.336622 0.344463 0.294241 0.304171 0.250356 0.259867 0.251540 0.293531 0.231226 0.247430 0.235495 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 22 Br S O O O O N N N C C C C C C C C C C C C C 0.039440 0.857821 -0.574379 -0.525724 -0.200821 -0.188432 0.018566 -0.059597 0.023653 -0.121643 0.626794 -0.026165 0.085926 0.400455 0.455053 -0.431833 -0.067953 0.065552 -0.098738 -0.136142 -0.060283 -0.081551 0.00000 3.93491857e+00 -1.14786022e+00 1.46390833e+00 3.49231454e+02 -5.70428720e+00 2.39485669e+02 4.50101748e+01 -4.39779720e+00 1.85071256e+02 -5.5710 -2.9414 -0.0010 -0.0006 0.0010 4.4519 7.2341 12.4456 20.8050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6491 12.4012 20.6962 40.8870 46.8541 57.9867 64.0421 77.4299 104.1990 110.1701 121.1810 138.3411 163.3433 179.8933 187.3433 205.8491 227.9722 233.1998 279.2887 310.5626 323.3083 345.9009 364.5551 378.0613 394.6777 420.5249 429.6104 440.4944 458.5660 513.0790 519.3787 545.2372 585.5710 633.9788 657.1013 669.6417 676.6304 684.8422 702.5854 714.2129 748.1789 767.3111 799.9272 819.6791 835.1084 850.6433 874.8715 883.5593 924.7531 939.4301 960.2690 971.9129 980.4495 998.6414 1006.5719 1020.2850 1046.0597 1048.8574 1080.9159 1095.4424 1153.6562 1167.1431 1174.3358 1213.3207 1215.0865 1262.0852 1266.0683 1296.4196 1341.1516 1374.1389 1390.9627 1400.7895 1401.4124 1403.8079 1419.4505 1444.8672 1467.6793 1473.4573 1480.9106 1512.6564 1567.8904 1582.7428 1596.9584 1605.8603 2980.8963 3063.1585 3090.0144 3094.5868 3145.6379 3148.2642 3157.6550 3163.3254 3167.3681 3186.7042 3255.1748 3476.5874 8.7484 9.8986 6.6423 1.0301 11.0222 7.8489 6.0441 10.9447 9.4352 8.4185 6.2355 6.4016 4.4379 5.4634 6.1081 9.7504 5.9289 8.7387 5.3816 6.4893 7.3010 4.2287 7.7485 4.7534 8.8399 4.0124 4.1131 3.9658 5.0196 7.2024 6.4786 2.9971 3.2952 7.1650 7.1576 3.0341 2.1051 5.3046 3.6148 3.4998 4.1487 12.8672 9.9601 1.4421 1.6370 3.3680 3.7936 1.4358 1.3752 1.4096 1.3929 1.3624 5.8140 1.4501 1.3658 3.1205 1.5548 2.0420 1.7797 2.6914 2.6575 1.1300 1.6000 5.1787 2.2018 2.5713 1.3156 1.5996 2.9800 8.2789 2.5759 8.6365 1.4355 2.3109 3.0827 2.3825 1.1326 1.0692 2.2705 1.3799 3.5109 6.8598 7.6485 6.3054 1.0393 1.0945 1.0937 1.1000 1.0887 1.0938 1.0929 1.0937 1.0927 1.0966 1.0756 1.0776 0.0002 0.0009 0.0017 0.0010 0.0143 0.0155 0.0146 0.0387 0.0604 0.0602 0.0539 0.0722 0.0698 0.1042 0.1263 0.2434 0.1815 0.2800 0.2473 0.3688 0.4496 0.2981 0.6067 0.4003 0.8113 0.4181 0.4473 0.4534 0.6219 1.1171 1.0297 0.5250 0.6657 1.6967 1.8209 0.8016 0.5678 1.4658 1.0513 1.0518 1.3683 4.4635 3.7551 0.5709 0.6726 1.4359 1.7108 0.6604 0.6929 0.7330 0.7568 0.7582 3.2929 0.8520 0.8153 1.9139 1.0024 1.3236 1.2252 1.9029 2.0839 0.9069 1.3001 4.4918 1.9153 2.4131 1.2424 1.5840 3.1581 9.2105 2.9364 9.9847 1.6610 2.6832 3.6595 2.9305 1.4374 1.3677 2.9338 1.8603 5.0851 10.1247 11.4925 9.5802 5.4412 6.0508 6.1525 6.2068 6.3473 6.3874 6.4204 6.4480 6.4585 6.5613 6.7153 7.6736 0.2199 0.3479 1.8027 0.5692 0.4285 1.2636 0.1848 4.7977 8.1669 3.7300 1.6926 10.4562 0.6681 3.0088 29.1978 0.2819 14.0934 14.7115 21.9709 21.1519 5.3236 15.9018 3.9855 5.8065 0.4687 9.8078 4.3710 3.0097 46.3423 0.5170 41.0420 15.5094 9.5931 6.4931 7.0852 31.1097 6.7079 18.4706 21.3374 21.0742 17.5414 89.6047 24.3054 31.7367 44.6054 22.4843 21.8983 2.0063 108.1865 9.5594 5.1868 5.1605 2.6278 13.4253 1.0846 17.3501 29.3757 25.8188 26.4507 18.0529 88.1371 29.4436 32.4623 237.0596 55.5281 42.6121 0.2745 30.6455 126.3645 76.9290 75.6261 2.6929 7.0962 22.4165 46.6916 19.5581 22.8915 18.2025 58.7560 37.9873 20.5249 1.7101 3.8499 21.1843 24.5449 15.0177 3.4445 14.5525 2.7704 8.1189 6.3185 6.3807 16.8667 2.2219 20.7712 103.1048 35 16 8 8 8 8 7 7 7 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 0.12 -0.01 0.03 0.00 -0.06 0.05 0.01 -0.10 0.08 0.03 -0.01 0.03 -0.24 0.10 -0.05 -0.19 0.15 -0.02 -0.03 -0.09 0.05 0.01 -0.06 0.06 -0.20 0.10 -0.03 -0.07 -0.05 0.02 0.05 -0.01 0.01 -0.11 0.02 0.01 -0.08 -0.11 0.01 -0.16 0.02 -0.02 0.12 0.08 -0.10 0.10 0.02 -0.01 0.04 0.00 -0.02 -0.13 -0.11 -0.01 0.14 0.06 -0.07 0.07 0.05 -0.07 -0.17 -0.04 -0.03 0.16 0.13 -0.16 -0.03 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