Gaussian 09 GINC-KIMIK2029 CBGUSER 000211699 EM64L-G09RevD.01 19-Nov-2017 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 330.1791999999998 0 1 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17150.inp" -scrdir="/scratch/" chk=000211699.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 000211699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 32 32 16 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 1 1 78.9183361 31.9720718 31.9720718 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 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 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 18 18 18 17 6 11 11 8 8 10 11 7 8 19 9 20 21 12 22 23 13 14 24 25 26 15 27 16 28 17 18 17 29 30 31 32 1.9095 1.8242 1.7755 1.609 1.202 1.4502 1.4585 1.3934 1.5245 1.5179 1.1212 1.535 1.1101 1.1144 1.5262 1.1083 1.109 1.4002 1.4028 1.0965 1.0966 1.0969 1.4043 1.0907 1.3963 1.0892 1.4065 1.4893 1.3966 1.0927 1.1028 1.098 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 10 2 2 2 7 7 8 6 6 6 9 9 20 4 4 5 7 7 7 12 12 22 5 5 13 2 2 3 9 9 9 24 24 25 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 15 15 15 30 30 31 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 10 11 11 7 8 19 8 19 19 9 20 21 20 21 21 5 6 6 12 22 23 22 23 23 13 14 14 3 5 5 24 25 26 25 26 26 15 27 27 16 28 28 17 18 18 17 29 29 15 16 16 30 31 32 31 32 32 95.457 120.6978 117.8649 121.4373 110.7237 106.1826 108.8213 111.5299 110.5603 108.887 112.1594 110.8999 108.9113 109.8752 109.4941 105.2581 121.66 126.8385 111.4987 111.106 110.2123 110.3128 109.6241 109.4597 105.9949 119.4642 118.8849 121.6474 123.646 108.9908 127.3603 111.9052 111.8073 111.0596 107.413 107.2257 107.1712 119.6466 120.5704 119.7801 118.7549 120.9144 120.3276 118.3858 120.2265 121.3876 119.8189 119.5568 120.6243 120.0145 118.2424 121.7431 111.2785 113.015 111.4544 106.8994 106.7066 107.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 6 6 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 8 8 8 19 19 19 2 2 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 18 18 13 13 13 17 17 17 14 14 29 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 6 6 6 11 11 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 7 8 19 3 5 4 6 4 6 13 14 13 14 2 3 2 3 9 20 21 9 20 21 9 20 21 4 5 4 5 4 5 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 17 18 17 18 17 29 17 29 1 16 1 16 30 31 32 30 31 32 1 15 1 15 121.4438 0.2218 -116.8439 178.8144 -0.6063 -1.254 179.3133 178.7104 -0.7222 -119.1943 60.1404 60.8425 -119.8229 0.8714 -178.5219 -179.1644 1.4423 71.3398 -51.9216 -167.3003 -170.6525 66.0861 -49.2926 -49.3448 -172.6062 72.0151 -179.1898 0.2068 60.1074 -120.496 -62.1682 117.2284 176.4626 54.7452 -61.9594 -59.7016 178.581 61.8764 55.4381 -66.2794 177.0161 -60.4373 60.113 179.7704 61.6227 -177.827 -58.1697 177.4876 -61.9621 57.6952 179.9751 -0.6553 0.6594 -179.971 -179.6045 -0.2465 -0.2849 179.073 -0.5458 179.5605 -179.9205 0.1858 -0.1881 179.8744 -179.5499 0.5126 -179.8714 0.0818 0.021 179.9742 -120.519 -0.2294 120.4999 59.5905 179.8801 -59.3906 -179.7565 0.2895 0.1803 -179.7737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10296 NPrTT= 50173 LenC2= 9004 LenP2D= 28030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 5.66D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00413 0.00438 0.00533 0.00868 0.00911 0.01203 0.01369 0.01554 0.01840 0.02028 0.02056 0.02070 0.02092 0.02110 0.02135 0.02140 0.02860 0.03529 0.03586 0.04323 0.04403 0.04835 0.04847 0.05531 0.05541 0.05644 0.07260 0.07325 0.07897 0.08237 0.08350 0.12133 0.12206 0.14795 0.15249 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16017 0.16060 0.16408 0.17985 0.21672 0.21880 0.22037 0.22140 0.22564 0.23687 0.24748 0.24919 0.24997 0.25000 0.25045 0.25491 0.26232 0.28281 0.29037 0.29786 0.29875 0.30552 0.31518 0.32134 0.32591 0.32716 0.32784 0.33373 0.33440 0.33537 0.33890 0.34029 0.34064 0.34089 0.34500 0.34763 0.34904 0.35765 0.37175 0.41552 0.41863 0.43044 0.44796 0.45386 0.46031 0.46170 0.46701 0.94357 RFO step: Lambda=-1.09658596D-07. 1 2 0.00079359 0.00000029 0.00000025 0.00000019 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.71586 3.59680 3.44704 3.17425 2.36739 2.69813 2.74480 2.66963 2.91938 2.89148 2.08839 2.91765 2.09212 2.09424 2.91628 2.09593 2.09489 2.66440 2.66333 2.09013 2.08975 2.08758 2.67804 2.06769 2.66443 2.06598 2.68289 2.86034 2.66290 2.06575 2.08913 2.08304 2.08918 1.61539 2.09088 2.06112 2.13105 1.96695 1.85251 1.87019 1.95438 1.92139 1.89448 1.97326 1.90819 1.87010 1.92124 1.91631 1.87138 2.16073 2.15161 1.97071 1.95541 1.90675 1.91285 1.91394 1.91094 1.86158 2.08873 2.08488 2.10944 2.13684 1.92409 2.22215 1.93962 1.93874 1.94002 1.88051 1.88147 1.88086 2.11698 2.08903 2.07713 2.07743 2.10681 2.09893 2.03659 2.10130 2.14530 2.08582 2.09752 2.09985 2.08872 2.05440 2.14006 1.93929 1.93682 1.94231 1.88879 1.86201 1.89194 2.12176 -0.02347 -2.04526 3.12856 0.00142 -0.01002 3.11391 3.11443 -0.04482 -2.06341 1.06044 1.09603 -2.06331 0.02469 -3.10157 -3.13446 0.02247 1.16265 -0.98426 -3.00689 -3.03334 1.10294 -0.91969 -0.92411 -3.07102 1.18954 -3.11829 0.04086 1.01175 -2.11228 -1.11299 2.04616 3.12230 0.99785 -1.03600 -1.02123 3.13750 1.10365 1.03503 -1.08942 -3.12327 -1.03866 1.05481 -3.13420 1.08166 -3.10805 -1.01388 3.11854 -1.07117 1.02300 3.13428 -0.01663 0.01068 -3.14023 -3.12854 0.00546 -0.00491 3.12909 -0.00745 3.13396 -3.13979 0.00162 -0.00358 3.14066 -3.13762 0.00662 3.14104 -0.00120 -0.00037 3.14058 -2.09993 0.00251 2.11096 1.04147 -3.13928 -1.03082 -3.13550 0.00673 0.00344 -3.13751 0.00002 0.00007 -0.00001 0.00009 0.00003 0.00000 -0.00004 0.00011 0.00001 0.00005 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00009 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00013 -0.00004 0.00002 0.00004 -0.00007 0.00001 0.00011 -0.00003 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00004 -0.00003 -0.00001 -0.00005 0.00004 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 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0.00006 -0.00008 -0.00012 0.00025 -0.00001 0.00010 0.00002 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00001 0.00003 0.00000 0.00001 0.00009 0.00006 0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 0.00012 0.00007 -0.00019 0.00003 -0.00007 -0.00017 0.00010 0.00017 -0.00008 0.00005 0.00004 0.00000 -0.00004 -0.00006 0.00000 0.00015 -0.00017 0.00001 0.00010 -0.00004 -0.00006 0.00001 0.00001 -0.00003 -0.00003 0.00007 -0.00003 0.00039 -0.00003 -0.00036 -0.00002 -0.00002 0.00006 -0.00002 0.00000 0.00000 0.00006 -0.00003 -0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00009 0.00000 0.00021 0.00009 0.00019 0.00004 0.00019 0.00020 0.00035 0.00076 0.00117 0.00059 0.00100 -0.00035 -0.00025 -0.00018 -0.00009 0.00005 0.00003 0.00000 0.00005 0.00003 0.00000 0.00012 0.00011 0.00008 -0.00003 -0.00018 -0.00008 -0.00023 -0.00030 -0.00046 0.00001 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0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00005 -0.00001 -0.00005 0.00001 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00022 0.00010 0.00032 0.00008 0.00004 0.00006 0.00025 0.00008 0.00027 0.00103 0.00126 0.00101 0.00124 -0.00019 -0.00023 -0.00017 -0.00021 0.00009 0.00006 0.00004 0.00008 0.00005 0.00003 0.00023 0.00020 0.00018 -0.00002 -0.00021 -0.00006 -0.00025 -0.00035 -0.00055 0.00001 -0.00006 0.00004 0.00008 0.00001 0.00011 0.00000 -0.00006 0.00004 0.00012 0.00008 0.00010 0.00015 0.00010 0.00013 0.00013 0.00009 0.00011 0.00003 0.00001 -0.00020 -0.00023 -0.00001 0.00002 0.00023 0.00025 0.00001 0.00003 0.00004 0.00005 -0.00007 -0.00006 -0.00009 -0.00009 -0.00009 0.00015 -0.00011 0.00014 0.00024 0.00025 0.00026 0.00025 0.00026 0.00027 0.00011 -0.00013 0.00011 -0.00013 3.71597 3.59730 3.44688 3.17443 2.36748 2.69798 2.74470 2.66998 2.91934 2.89161 2.08839 2.91772 2.09214 2.09421 2.91631 2.09595 2.09490 2.66440 2.66333 2.09017 2.08978 2.08762 2.67806 2.06771 2.66445 2.06600 2.68299 2.86041 2.66296 2.06576 2.08914 2.08307 2.08919 1.61541 2.09095 2.06119 2.13091 1.96696 1.85242 1.86997 1.95452 1.92159 1.89442 1.97333 1.90823 1.87011 1.92120 1.91624 1.87138 2.16088 2.15143 1.97074 1.95552 1.90670 1.91278 1.91396 1.91095 1.86155 2.08872 2.08493 2.10940 2.13723 1.92408 2.22177 1.93960 1.93871 1.94008 1.88050 1.88147 1.88086 2.11705 2.08902 2.07709 2.07745 2.10676 2.09895 2.03657 2.10130 2.14531 2.08584 2.09754 2.09981 2.08878 2.05439 2.14002 1.93930 1.93678 1.94233 1.88882 1.86197 1.89196 2.12198 -0.02337 -2.04494 3.12864 0.00146 -0.00996 3.11416 3.11452 -0.04455 -2.06238 1.06170 1.09704 -2.06207 0.02450 -3.10180 -3.13462 0.02226 1.16273 -0.98420 -3.00685 -3.03326 1.10299 -0.91966 -0.92389 -3.07082 1.18972 -3.11831 0.04065 1.01169 -2.11253 -1.11335 2.04561 3.12231 0.99779 -1.03596 -1.02115 3.13751 1.10377 1.03503 -1.08949 -3.12324 -1.03854 1.05488 -3.13410 1.08181 -3.10795 -1.01375 3.11868 -1.07108 1.02312 3.13431 -0.01662 0.01048 -3.14045 -3.12855 0.00548 -0.00468 3.12935 -0.00743 3.13399 -3.13975 0.00167 -0.00365 3.14060 -3.13771 0.00653 3.14094 -0.00105 -0.00048 3.14071 -2.09969 0.00276 2.11122 1.04173 -3.13901 -1.03055 -3.13538 0.00660 0.00355 -3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.002753 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.314765e-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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 12 12 12 13 13 14 14 15 15 16 16 18 18 18 17 6 11 11 8 8 10 11 7 8 19 9 20 21 12 22 23 13 14 24 25 26 15 27 16 28 17 18 17 29 30 31 32 1.9663 1.9033 1.8241 1.6797 1.2528 1.4278 1.4525 1.4127 1.5449 1.5301 1.1051 1.544 1.1071 1.1082 1.5432 1.1091 1.1086 1.4099 1.4094 1.1061 1.1058 1.1047 1.4172 1.0942 1.41 1.0933 1.4197 1.5136 1.4091 1.0931 1.1055 1.1023 1.1055 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 6 8 8 10 2 2 2 7 7 8 6 6 6 9 9 20 4 4 5 7 7 7 12 12 22 5 5 13 2 2 3 9 9 9 24 24 25 10 10 15 10 10 16 13 13 17 14 14 17 1 1 15 15 15 15 30 30 31 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 10 11 11 7 8 19 8 19 19 9 20 21 20 21 21 5 6 6 12 22 23 22 23 23 13 14 14 3 5 5 24 25 26 25 26 26 15 27 27 16 28 28 17 18 18 17 29 29 15 16 16 30 31 32 31 32 32 92.5552 119.7986 118.0934 122.1003 112.6979 106.1409 107.1542 111.9776 110.0876 108.5457 113.0596 109.3314 107.1488 110.079 109.7966 107.2222 123.8005 123.2781 112.9132 112.0369 109.2487 109.5982 109.6605 109.4887 106.6606 119.6754 119.4547 120.8619 122.432 110.2425 127.3196 111.1321 111.0815 111.1549 107.7455 107.8002 107.7652 121.2942 119.6927 119.0109 119.0277 120.711 120.2598 116.6882 120.3953 122.9165 119.5084 120.1791 120.3123 119.675 117.7084 122.6165 111.1132 110.9719 111.2859 108.2199 106.685 108.4 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 6 6 10 10 11 11 8 8 11 11 8 8 10 10 2 2 2 8 8 8 19 19 19 2 2 7 7 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 5 5 14 14 5 5 13 13 10 10 27 27 10 10 28 28 13 13 18 18 13 13 13 17 17 17 14 14 29 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 6 6 6 11 11 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 7 8 19 3 5 4 6 4 6 13 14 13 14 2 3 2 3 9 20 21 9 20 21 9 20 21 4 5 4 5 4 5 12 22 23 12 22 23 12 22 23 24 25 26 24 25 26 24 25 26 15 27 15 27 16 28 16 28 17 18 17 18 17 29 17 29 1 16 1 16 30 31 32 30 31 32 1 15 1 121.5682 -1.3445 -117.1847 179.2532 0.0812 -0.5742 178.4137 178.4438 -2.5682 -118.2248 60.7586 62.7978 -118.2188 1.4146 -177.7066 -179.5913 1.2875 66.6148 -56.3937 -172.2821 -173.7976 63.1939 -52.6944 -52.9478 -175.9563 68.1554 -178.6648 2.3412 57.9692 -121.0248 -63.7698 117.2362 178.8947 57.1727 -59.3583 -58.5122 179.7658 63.2348 59.3026 -62.4194 -178.9505 -59.5111 60.4361 -179.5766 61.9745 -178.0782 -58.0909 178.6792 -61.3736 58.6137 179.5809 -0.9529 0.6121 -179.9217 -179.2523 0.3128 -0.2812 179.2839 -0.4268 179.5628 -179.8967 0.093 -0.2053 179.9464 -179.7724 0.3793 179.9682 -0.0688 -0.0212 179.9418 -120.3169 0.1437 120.9492 59.6721 -179.8673 -59.0617 -179.6507 0.3856 0.1974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.1791999999998 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.635752 0.000000 6.847465 2.984450 0.000000 6.710479 3.861439 5.000471 0.000000 6.133368 2.589258 2.692798 2.318979 0.000000 8.426704 1.824206 4.245418 2.436493 2.453659 0.000000 9.254747 2.760463 5.277838 3.066880 3.546822 1.524535 0.000000 6.977879 2.678637 3.980538 1.201983 1.450193 1.517884 2.515282 0.000000 10.740275 3.307106 6.174782 4.462328 4.846634 2.538824 1.534965 3.879983 0.000000 4.674969 4.001058 3.130798 2.835202 1.458498 3.831146 4.811138 2.527814 6.207021 0.000000 6.969957 1.775542 1.608958 3.542564 1.393389 2.663891 3.768339 2.435873 4.774939 2.487701 0.000000 11.664720 4.677507 7.402827 5.421822 6.036534 3.886819 2.524422 5.029677 1.526235 7.301597 6.043873 0.000000 4.186021 4.728339 3.293332 3.880298 2.469164 4.784274 5.513677 3.586389 6.929784 1.400192 3.122019 7.872668 0.000000 4.164200 4.931979 4.142357 3.058702 2.464059 4.523665 5.626833 3.132479 6.999200 1.402774 3.545465 8.142656 2.447337 0.000000 2.882983 6.105601 4.388468 4.857190 3.756401 6.098673 6.821732 4.791616 8.274173 2.424446 4.449479 9.174941 1.404323 2.831016 0.000000 2.849701 6.253924 5.050079 4.212762 3.738832 5.883075 6.900176 4.446663 8.319917 2.408746 4.745609 9.395122 2.809355 1.396328 2.448662 0.000000 1.909516 6.735105 5.139269 4.968723 4.224183 6.537799 7.404194 5.114610 8.870125 2.765704 5.095604 9.845445 2.414240 2.416565 1.406539 1.396633 0.000000 3.160576 7.108828 5.176183 6.126315 4.977949 7.241842 7.798636 6.026845 9.228568 3.791077 5.480617 10.002637 2.509193 4.320349 1.489335 3.815252 2.525575 0.000000 8.967191 2.429950 4.911062 2.804586 3.174132 1.121241 2.186784 2.159394 2.723008 4.475728 3.389616 4.144075 5.599562 4.889627 6.849845 6.269618 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-127.1528 -4.8675 1.3059 -10.9052 9.6787 -11.9355 2.2567 -4.8675 1.3059 -10.9052 143.8737 -64.9827 -85.7927 7.1673 -24.9060 -38.3444 16.8510 -31.0613 -34.6894 7.2051 -8781.4449 -1549.0033 -907.9400 -260.6711 -45.2805 -197.0012 -176.7523 -84.6960 -168.0516 -1741.5134 -1634.2152 -390.4691 -98.8639 -51.0017 -70.1313 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 0 330.1791999999998 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.785204 0.000000 6.962666 3.071692 0.000000 6.765536 3.976471 5.129670 0.000000 6.206185 2.665755 2.773905 2.366030 0.000000 8.494036 1.903345 4.348744 2.452390 2.465954 0.000000 9.311298 2.877254 5.423425 3.061602 3.580744 1.544867 0.000000 7.017016 2.753760 4.045330 1.252766 1.427787 1.530103 2.548944 0.000000 10.812533 3.382167 6.305408 4.486574 4.885874 2.576611 1.543955 3.930624 0.000000 4.753762 4.072167 3.204786 2.854989 1.452486 3.829274 4.821079 2.491886 6.227076 0.000000 7.067484 1.824096 1.679740 3.607576 1.412705 2.694367 3.838192 2.435981 4.834672 2.507242 0.000000 11.732042 4.771640 7.544859 5.464090 6.091762 3.946531 2.559947 5.105582 1.543228 7.333420 6.119679 0.000000 4.245897 4.815743 3.387412 3.890756 2.474964 4.788415 5.524211 3.556887 6.942034 1.409942 3.163816 7.887530 0.000000 4.232766 5.007723 4.200178 3.083636 2.471699 4.535301 5.643788 3.115615 7.038508 1.409371 3.565845 8.195430 2.452130 0.000000 2.940466 6.209415 4.480314 4.880857 3.784789 6.120552 6.838132 4.784188 8.295059 2.464151 4.506754 9.190715 1.417158 2.869056 0.000000 2.903270 6.344621 5.114516 4.231912 3.757825 5.902822 6.917896 4.438191 8.360541 2.429561 4.781846 9.443604 2.816884 1.409957 2.481535 0.000000 1.966347 6.827850 5.208955 4.979355 4.240344 6.551322 7.412204 5.098527 8.892797 2.787918 5.136513 9.868304 2.414797 2.435347 1.419724 1.409147 0.000000 3.245420 7.215155 5.274037 6.157960 5.017056 7.266886 7.811680 6.028733 9.236034 3.847254 5.547801 9.994711 2.543625 4.382551 1.513625 3.879483 2.577248 0.000000 9.020006 2.466743 4.990688 2.797217 3.167003 1.105127 2.186474 2.153643 2.777632 4.456222 3.396022 4.220327 5.586781 4.885361 6.858699 6.274878 7.109123 8.106066 0.000000 9.039328 3.023959 5.169939 3.388870 3.539402 2.178217 1.107101 2.817426 2.187038 4.672692 3.728633 2.799822 5.101800 5.697342 6.411029 6.881883 7.166656 7.214533 3.095165 0.000000 9.227854 3.831655 6.184549 2.723009 3.965056 2.150440 1.108225 2.699597 2.184254 5.012631 4.546830 2.802181 5.754323 5.657613 6.956076 6.856241 7.405293 7.966045 2.539406 1.783357 0.000000 11.189369 3.758670 6.776983 4.637150 5.258021 2.797659 2.177847 4.184526 1.109121 6.604825 5.263573 2.182531 7.491099 7.234206 8.823972 8.588100 9.274676 9.882870 2.541428 3.098048 2.528560 0.000000 11.042771 2.929808 5.869016 5.062188 4.950043 2.820087 2.181955 4.265978 1.108569 6.357134 4.578749 2.179903 7.010811 7.270500 8.409936 8.614751 9.093130 9.297969 3.093198 2.542610 3.099162 1.778791 0.000000 11.710240 5.433159 8.145010 5.327026 6.367549 4.259912 2.823323 5.226189 2.199007 7.504395 6.625127 1.106050 8.090655 8.251585 9.319775 9.445215 9.907413 10.153171 4.453183 3.156499 2.611762 2.550004 3.107530 0.000000 11.574283 4.892619 7.403413 5.706141 6.116718 4.275395 2.829767 5.294411 2.198217 7.289482 6.093390 1.105850 7.650288 8.286284 8.931646 9.472931 9.741141 9.587559 4.790069 2.616938 3.174551 3.108877 2.542353 1.786573 0.000000 12.780899 5.397035 8.271160 6.454543 7.008247 4.767042 3.523480 6.047961 2.198274 8.306141 6.908592 1.104699 8.887925 9.158705 10.216681 10.440915 10.897426 11.020162 4.897510 3.817353 3.814104 2.524734 2.525125 1.786265 1.785705 0.000000 5.110118 4.551926 3.160783 4.273136 2.689207 4.738868 5.285420 3.755615 6.624075 2.171065 3.035712 7.473598 1.094174 3.438325 2.170156 3.910997 3.411273 2.735958 5.672169 4.681870 5.645586 7.304806 6.597782 7.768669 7.109379 8.451409 0.000000 5.078872 4.925258 4.589562 2.889320 2.701555 4.293055 5.518070 2.997909 6.816880 2.180686 3.761678 8.051179 3.444519 1.093270 3.962309 2.176412 3.429370 5.475781 4.397241 5.782993 5.480432 6.846782 7.094583 8.073185 8.287156 8.961960 4.342056 0.000000 2.983636 7.160455 6.016544 4.829972 4.643627 6.622446 7.679382 5.175705 9.096375 3.424624 5.675470 10.201224 3.909971 2.175449 3.465447 1.093148 2.176143 4.752561 6.852385 7.746111 7.535216 9.221970 9.400489 10.141040 10.307466 11.185024 5.004111 2.510417 0.000000 3.129454 7.830675 5.541927 7.021490 5.698346 8.049038 8.705939 6.827455 10.100615 4.494694 6.088929 10.927701 3.277421 4.894590 2.172268 4.240680 2.905695 1.105518 8.849195 8.133666 8.916775 10.725137 10.093087 11.134535 10.529120 11.930677 3.505892 5.969432 4.999008 0.000000 4.345512 6.872844 4.990131 6.253171 4.962621 7.063632 7.479823 5.983548 8.832954 4.040670 5.312297 9.514057 2.632272 4.876936 2.168049 4.649577 3.480477 1.102296 7.993323 6.765677 7.728338 9.571903 8.823685 9.744554 9.012858 10.512509 2.359245 5.948365 5.615238 1.788647 0.000000 3.122886 7.996260 6.286832 6.484732 5.704671 7.842272 8.263131 6.544625 9.728421 4.503388 6.395287 10.379101 3.282973 4.899565 2.174452 4.240427 2.904528 1.105546 8.677410 7.652684 8.289351 10.379859 9.889804 10.436571 9.953315 11.436163 3.513837 5.972746 4.996125 1.773757 1.790701 0.000000 0.6063307 0.1062856 0.0987648 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= 217 217 218 218 218 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 10296 NPrTT= 50173 LenC2= 8968 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 6.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1441.90137028074 -1441.75719395994 0.144176320805 -1442.10578605036 -0.348592090426 -1442.15984698291 -0.054060932547 -1442.26039567915 -0.100548696244 -1442.26638477762 -0.005989098470 -1442.26774970260 -0.001364924974 -1442.26800667322 -0.000256970625 -1442.26802366392 -0.000016990700 -1442.26802497721 -0.000001313285 -1442.26802526116 -0.000000283950 -1442.26802529857 -0.000000037413 -1442.26802530135 -0.000000002775 -1442.26802530183 -0.000000000480 -1442.26802530183 -0.000000000003 -1442.26802530187 -0.000000000046 -1442.26802530 16 1.429012680007e+03 -6.376304944647e+03 2.011789288194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.61326312e-01 -4.32422334e-01 -4.45903876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 16 16 8 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 1 1 -0.019105504 -0.004297597 -0.001935420 0.024065058 0.028599847 0.013817643 -0.029133493 0.048224317 0.011872764 -0.012234214 -0.070283920 -0.020594807 -0.005596618 -0.011036332 -0.005035516 0.001978048 -0.017820769 0.004012539 0.004477934 -0.010074214 -0.010499038 -0.003549065 0.062836986 0.021173698 0.001392763 0.002205177 0.002108870 0.018027128 -0.001122788 0.003331760 0.013341509 -0.034162471 -0.008965970 0.006339337 0.000757244 -0.001788258 0.001941299 -0.000937515 0.001008588 0.005665539 -0.000171431 0.001686366 -0.000214567 0.004287039 -0.004733228 -0.004101719 -0.009119467 0.007615534 0.007809536 0.000248525 0.002549598 -0.007417141 0.008277873 -0.010300380 -0.003953467 0.003529989 -0.008226980 -0.000752825 0.000955501 0.003280237 0.000907355 0.001797787 0.003673602 -0.001312605 -0.001280433 0.000322957 -0.001170749 0.000121165 -0.000163008 -0.001360915 -0.006101815 -0.001169110 -0.002477945 0.003878891 -0.004121954 0.005477344 0.001000143 0.000869091 0.000656403 0.000886813 -0.000910968 0.001692858 -0.000845295 0.001732565 -0.001066811 -0.000330452 -0.000006818 -0.002489258 0.000294148 0.000594064 0.004261338 0.001204743 0.000111856 -0.002096553 -0.001521690 -0.001310276 0.070283920 0.013919966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1442.28337787351 -1442.28340201166 -0.000024138145 -1442.28339813226 0.000003879403 -1442.28340286237 -0.000004730112 -1442.28340296427 -0.000000101900 -1442.28340299197 -0.000000027706 -1442.28340299560 -0.000000003629 -1442.28340299584 -0.000000000235 -1442.28340299584 -0.000000000005 -1442.28340299589 -0.000000000043 -1442.28340300 10 1.428085083386e+03 -6.333797731524e+03 1.991049430362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172689. IVT= 173189 IEndB= 173189 NGot= 939524096 MDV= 616122883 LenX= 616122883 LenY= 616071817 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.21417 0.78489 0.95803 1.34434 1.35802 0.20151 0.52642 0.53654 0.01074 0.02607 0.02601 0.74112 1.22723 0.97924 1.00651 1.09320 0.86440 1.79162 1.79402 1.80819 0.21157 0.21151 0.20923 0.61567 0.64444 0.82525 0.37829 0.44183 0.84238 0.74106 1.22733 0.97793 1.00840 1.08125 0.85553 1.80351 1.79507 1.79691 0.21039 0.21215 0.21215 0.76149 0.64779 0.66333 0.68396 0.46825 0.69600 1.13255 0.85910 0.97990 0.85944 1.30252 1.05672 1.00968 0.40297 0.22826 0.34779 1.15924 0.83093 0.82528 0.73979 0.97762 0.98246 1.11529 0.13877 0.02462 0.40364 1.17438 0.81394 0.71263 0.80184 0.88943 0.79490 0.92136 0.11765 0.15284 0.24090 1.17431 0.81422 0.72736 0.60476 0.86303 0.93781 0.85327 0.03892 0.20327 0.09558 1.17457 0.81391 0.79321 0.22726 0.88593 0.84493 0.74044 0.09497 0.03010 0.13886 1.17429 0.81428 0.72408 0.61456 0.84654 0.92191 0.88662 0.06547 0.17725 0.11496 1.17434 0.81407 0.76093 0.31290 0.78308 0.90368 0.89466 -0.14073 0.02903 -0.05031 1.17462 0.81407 0.77779 0.68173 0.87919 0.86989 0.75645 0.20845 0.16068 0.28419 1.17425 0.81437 0.72447 0.68951 0.90478 0.91981 0.87886 0.20013 0.22393 0.16137 1.17438 0.81394 0.75526 0.54701 0.90790 0.85930 0.84879 0.15077 0.25099 0.20518 1.17438 0.81402 0.75565 0.54993 0.91005 0.84918 0.85767 0.07241 0.16830 0.20559 1.17441 0.81397 0.75884 0.37359 0.89938 0.83382 0.84431 -0.21264 -0.05458 -0.00318 1.17438 0.81406 0.75610 0.52051 0.90780 0.85999 0.85085 -0.01025 0.17699 0.10866 1.17453 0.81387 0.74290 0.75063 0.75344 0.87894 0.88846 0.01613 0.18132 0.19473 1.17418 0.81430 0.72260 0.74004 0.92920 0.91301 0.89493 0.22812 0.21385 0.18634 0.50488 0.19098 0.51041 0.26511 0.50809 0.25021 0.51322 0.28877 0.51289 0.27509 0.51020 0.27556 0.51034 0.27359 0.51060 0.26565 0.51261 0.21563 0.51203 0.23142 0.51166 0.23433 0.50533 0.23851 0.51185 0.25687 0.50559 0.24107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br S S O 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 H H 0.013260 0.314305 0.157497 -0.178934 -0.197641 -0.619853 -0.312546 0.255827 -0.339966 0.518344 -0.607060 -0.691475 -0.513522 -0.357185 0.572072 -0.159105 -0.394958 -0.816560 0.304139 0.224477 0.241696 0.198012 0.212021 0.214237 0.216073 0.223749 0.271762 0.256556 0.254003 0.256153 0.231278 0.253346 0.00000 1.00305404e+00 -3.47181516e-01 -4.46966458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5495 -0.8824 -1.1361 2.9273 -120.5669 -141.8820 -127.6559 -4.7389 1.3609 -11.2504 9.4681 -11.8471 2.3790 -4.7389 1.3609 -11.2504 154.5497 -67.0687 -95.9387 8.5884 -24.9187 -41.6880 16.3722 -32.8522 -38.0351 8.4592 -8897.5394 -1612.5783 -1001.0702 -284.3780 -62.6955 -217.4458 -205.8969 -102.7657 -200.8071 -1765.3379 -1664.8353 -417.7664 -110.9160 -58.6603 -75.9117 0 -1442.283403 5.768E-9 3.093E-5 7.0392661,-8.8080231,1.7687571,-3.5232702,1.0118166,-8.3644062 C01 [X(C13H14Br1N1O1S2)] 1.003054 -0.3471815 -0.4469665 @ -0.000021613 -0.000001554 -0.000002290 -0.000018610 0.000023618 0.000022744 -0.000092366 0.000047905 0.000010598 0.000014926 -0.000036470 -0.000014239 -0.000080170 -0.000109714 -0.000036852 0.000054601 -0.000047878 -0.000040551 -0.000024774 -0.000018741 0.000012991 -0.000068061 0.000010225 -0.000003829 0.000015260 -0.000006572 -0.000022040 0.000070638 0.000011058 0.000004169 0.000152822 0.000077103 0.000043150 0.000009071 0.000005978 0.000011554 -0.000004982 -0.000015567 0.000019771 -0.000019239 0.000009034 -0.000000963 0.000035039 0.000031807 -0.000010705 0.000016454 -0.000006141 0.000012052 -0.000026536 -0.000023555 -0.000004687 -0.000013521 0.000011464 -0.000011979 -0.000014062 0.000000373 0.000012435 0.000002631 0.000006668 -0.000002843 0.000006176 0.000009779 0.000001361 -0.000002908 -0.000005937 0.000007073 -0.000003769 -0.000001348 0.000006899 -0.000002427 -0.000009348 -0.000003778 -0.000002995 0.000005898 -0.000003753 0.000012939 -0.000000162 0.000000156 0.000002572 0.000012059 -0.000001026 0.000002638 -0.000000809 0.000003809 -0.000005618 -0.000003054 -0.000006701 -0.000001921 0.000006032 0.000000732 0.000012512 0.000010713 -0.000001619 -0.000004707 0.000007136 -0.000001636 330.1791999999998 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000211699 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14BrNOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1791999999998 0 1 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7292.inp" -scrdir="/scratch/" chk=000211699-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 000211699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 32 32 16 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 1 1 78.9183361 31.9720718 31.9720718 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 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 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000047 0.036806 0.015913 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.960574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.3797711598 225 507 225 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1791999999998 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.785204 0.000000 6.962667 3.071692 0.000000 6.765536 3.976471 5.129671 0.000000 6.206185 2.665755 2.773905 2.366030 0.000000 8.494035 1.903345 4.348743 2.452390 2.465953 0.000000 9.311298 2.877254 5.423425 3.061602 3.580744 1.544867 0.000000 7.017016 2.753759 4.045330 1.252767 1.427787 1.530103 2.548943 0.000000 10.812533 3.382167 6.305408 4.486574 4.885875 2.576612 1.543956 3.930624 0.000000 4.753762 4.072167 3.204786 2.854989 1.452486 3.829274 4.821079 2.491887 6.227077 0.000000 7.067484 1.824095 1.679740 3.607577 1.412706 2.694367 3.838192 2.435982 4.834672 2.507243 0.000000 11.732042 4.771640 7.544859 5.464091 6.091762 3.946531 2.559947 5.105581 1.543228 7.333421 6.119679 0.000000 4.245897 4.815743 3.387413 3.890756 2.474964 4.788415 5.524211 3.556887 6.942035 1.409942 3.163817 7.887530 0.000000 4.232766 5.007723 4.200178 3.083636 2.471699 4.535300 5.643787 3.115615 7.038508 1.409371 3.565845 8.195430 2.452131 0.000000 2.940466 6.209415 4.480315 4.880857 3.784789 6.120551 6.838132 4.784188 8.295059 2.464151 4.506754 9.190715 1.417157 2.869057 0.000000 2.903269 6.344622 5.114516 4.231912 3.757825 5.902822 6.917896 4.438192 8.360542 2.429562 4.781847 9.443605 2.816884 1.409958 2.481535 0.000000 1.966346 6.827850 5.208955 4.979356 4.240345 6.551322 7.412204 5.098527 8.892798 2.787918 5.136514 9.868304 2.414797 2.435347 1.419725 1.409147 0.000000 3.245420 7.215155 5.274037 6.157960 5.017056 7.266886 7.811680 6.028733 9.236034 3.847254 5.547802 9.994711 2.543625 4.382552 1.513625 3.879483 2.577248 0.000000 9.020005 2.466743 4.990688 2.797217 3.167002 1.105127 2.186474 2.153643 2.777633 4.456222 3.396022 4.220327 5.586780 4.885360 6.858698 6.274879 7.109123 8.106065 0.000000 9.039327 3.023958 5.169938 3.388870 3.539402 2.178217 1.107100 2.817425 2.187039 4.672691 3.728632 2.799822 5.101800 5.697342 6.411028 6.881882 7.166656 7.214532 3.095164 0.000000 9.227854 3.831655 6.184549 2.723009 3.965056 2.150441 1.108225 2.699596 2.184255 5.012631 4.546830 2.802181 5.754323 5.657613 6.956076 6.856241 7.405293 7.966045 2.539406 1.783357 0.000000 11.189369 3.758670 6.776983 4.637150 5.258021 2.797659 2.177848 4.184526 1.109121 6.604825 5.263573 2.182531 7.491099 7.234206 8.823971 8.588100 9.274676 9.882870 2.541428 3.098048 2.528560 0.000000 11.042771 2.929807 5.869015 5.062188 4.950043 2.820087 2.181955 4.265978 1.108569 6.357134 4.578748 2.179903 7.010812 7.270499 8.409935 8.614751 9.093130 9.297969 3.093198 2.542610 3.099163 1.778791 0.000000 11.710240 5.433158 8.145009 5.327026 6.367549 4.259912 2.823323 5.226189 2.199006 7.504395 6.625126 1.106050 8.090655 8.251585 9.319775 9.445215 9.907414 10.153170 4.453183 3.156499 2.611763 2.550004 3.107529 0.000000 11.574282 4.892618 7.403412 5.706141 6.116718 4.275395 2.829766 5.294410 2.198215 7.289481 6.093390 1.105849 7.650288 8.286283 8.931645 9.472931 9.741141 9.587559 4.790068 2.616938 3.174550 3.108877 2.542353 1.786572 0.000000 12.780899 5.397035 8.271159 6.454544 7.008247 4.767042 3.523480 6.047961 2.198273 8.306141 6.908592 1.104699 8.887925 9.158705 10.216681 10.440916 10.897426 11.020162 4.897510 3.817353 3.814105 2.524734 2.525125 1.786265 1.785705 0.000000 5.110118 4.551926 3.160783 4.273136 2.689207 4.738868 5.285419 3.755615 6.624075 2.171065 3.035712 7.473598 1.094175 3.438326 2.170156 3.910998 3.411274 2.735958 5.672168 4.681869 5.645586 7.304806 6.597782 7.768668 7.109378 8.451409 0.000000 5.078872 4.925258 4.589563 2.889319 2.701555 4.293054 5.518070 2.997909 6.816880 2.180686 3.761678 8.051178 3.444519 1.093269 3.962309 2.176413 3.429370 5.475781 4.397240 5.782992 5.480431 6.846781 7.094582 8.073184 8.287155 8.961960 4.342056 0.000000 2.983636 7.160455 6.016544 4.829972 4.643627 6.622446 7.679382 5.175706 9.096376 3.424624 5.675471 10.201225 3.909971 2.175449 3.465448 1.093148 2.176143 4.752561 6.852385 7.746110 7.535216 9.221970 9.400489 10.141041 10.307466 11.185025 5.004111 2.510417 0.000000 3.129455 7.830675 5.541927 7.021490 5.698346 8.049037 8.705939 6.827455 10.100615 4.494694 6.088929 10.927701 3.277420 4.894591 2.172268 4.240680 2.905696 1.105519 8.849195 8.133666 8.916774 10.725136 10.093086 11.134535 10.529120 11.930677 3.505892 5.969432 4.999008 0.000000 4.345513 6.872844 4.990131 6.253171 4.962621 7.063632 7.479822 5.983548 8.832954 4.040670 5.312297 9.514057 2.632271 4.876937 2.168049 4.649577 3.480477 1.102296 7.993322 6.765676 7.728338 9.571902 8.823684 9.744554 9.012857 10.512509 2.359245 5.948365 5.615238 1.788647 0.000000 3.122887 7.996260 6.286832 6.484732 5.704671 7.842271 8.263130 6.544625 9.728421 4.503388 6.395288 10.379101 3.282972 4.899566 2.174452 4.240427 2.904529 1.105545 8.677409 7.652683 8.289351 10.379859 9.889804 10.436571 9.953314 11.436162 3.513837 5.972746 4.996126 1.773758 1.790701 0.000000 C13H14BrNOS2 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 0 330.1791999999998 AuxInfo=1/0/N:12,18,9,7,14,16,13,15,10,17,6,8,11,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,16.1,17.1/rA:32BrSS1O1NCCC3CC3C3CC3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s2;s6;s4s5s6;s7;s5;s2s3s5;s9;s10;s10;s13;s14;s1s15s16;s15;s6;s7;s7;s9;s9;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6063306 0.1062856 0.0987648 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= 10296 NPrTT= 50173 LenC2= 8968 LenP2D= 27860. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 6.09D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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= 218 218 218 218 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1441.91336578948 -1441.35514085031 0.558224939170 -1441.93633498504 -0.581194134732 -1442.19697295273 -0.260637967691 -1442.26063168710 -0.063658734366 -1442.27971670587 -0.019085018771 -1442.28245736146 -0.002740655585 -1442.28330196373 -0.000844602278 -1442.28334754718 -0.000045583447 -1442.28335750453 -0.000009957348 -1442.28335844210 -0.000000937572 -1442.28335856324 -0.000000121142 -1442.28335856999 -0.000000006749 -1442.28335857281 -0.000000002819 -1442.28335857297 -0.000000000155 -1442.28335857299 -0.000000000025 -1442.28335857300 -0.000000000012 -1442.28335857 17 1.428085254927e+03 -6.333798208924e+03 1.991049824264e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173057. IVT= 173557 IEndB= 173557 NGot= 939524096 MDV= 616122515 LenX= 616122515 LenY= 616071449 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523547 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329009266. 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= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 5.40D+02 1.30D+01. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 2.13D+02 3.22D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 1.21D+00 1.85D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 1.26D-03 2.95D-03. 74 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 2.07D-07 5.33D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 2.21D-11 5.43D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 4.88D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.154 8.261 182.733 6.892 16.357 142.123 492.854 33.395 425.135 26.594 64.912 262.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2295.200S 2017-11-19T08:31:11.000+01:00 -88.12640 -88.06725 -18.78289 -14.09363 -10.04511 -10.02507 -9.97268 -9.97253 -9.97230 -9.94427 -9.93200 -9.93169 -9.93078 -9.92410 -9.91177 -9.90456 -9.89519 -7.72761 -7.66918 -5.75030 -5.74580 -5.73754 -5.69240 -5.68660 -5.67930 -0.99910 -0.92350 -0.81783 -0.78687 -0.75649 -0.74131 -0.72199 -0.71477 -0.68478 -0.65625 -0.64078 -0.61361 -0.58707 -0.57601 -0.56422 -0.54157 -0.51237 -0.46585 -0.46347 -0.44757 -0.44023 -0.42707 -0.41270 -0.41063 -0.39745 -0.39023 -0.38890 -0.38538 -0.37214 -0.35985 -0.35598 -0.35007 -0.34244 -0.33935 -0.33503 -0.33189 -0.32690 -0.31918 -0.30983 -0.29912 -0.28992 -0.26024 -0.25428 -0.25105 -0.24043 -0.22691 -0.22256 -0.20162 -0.10708 -0.07237 -0.05643 -0.05261 -0.04549 -0.03148 0.00041 0.03514 0.04853 0.05355 0.06225 0.06682 0.07354 0.08614 0.09320 0.10645 0.11285 0.11686 0.12358 0.12859 0.13104 0.13832 0.14845 0.15317 0.15762 0.15948 0.16816 0.17053 0.17887 0.18110 0.19259 0.19936 0.21229 0.22372 0.22655 0.22819 0.24084 0.24694 0.25461 0.25849 0.26588 0.26929 0.27338 0.28641 0.29389 0.29684 0.31136 0.31411 0.31814 0.32719 0.33061 0.34021 0.35031 0.35388 0.35649 0.36136 0.37286 0.37715 0.38480 0.38776 0.40018 0.40396 0.40989 0.41753 0.42397 0.42857 0.44655 0.45310 0.45510 0.46081 0.46775 0.48120 0.49217 0.49489 0.50632 0.52050 0.54238 0.55140 0.56302 0.56926 0.58872 0.60051 0.61436 0.62229 0.63919 0.66179 0.67007 0.69605 0.71193 0.72946 0.74765 0.75864 0.80035 0.80298 0.81781 0.84281 0.84500 0.88186 0.89975 0.90764 0.93449 0.95159 0.95847 0.96946 0.98872 0.99187 1.00308 1.02745 1.03499 1.06565 1.06996 1.07345 1.08603 1.10953 1.12270 1.13221 1.17648 1.18360 1.20175 1.25116 1.25634 1.34174 1.40013 1.42367 1.45232 1.68585 5.10376 5.10640 5.11972 5.16175 5.18412 5.22860 7.33469 7.48121 7.73653 22.28423 22.39772 22.40238 22.50664 22.53138 22.56071 22.58405 22.62365 22.62803 22.63900 22.64999 22.67860 22.76926 31.48028 41.53006 191.56988 191.74256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br S S O 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 H H 0.013282 0.314438 0.157391 -0.178962 -0.197673 -0.619882 -0.312472 0.255877 -0.339951 0.518436 -0.607158 -0.691535 -0.513473 -0.357201 0.572036 -0.159042 -0.395026 -0.816500 0.304132 0.224473 0.241675 0.198002 0.212012 0.214251 0.216090 0.223768 0.271747 0.256552 0.253982 0.256134 0.231277 0.253323 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 Br S S O N C C C C C C C C C C C C C 0.013282 0.314438 0.157391 -0.178962 -0.197673 -0.315750 0.153675 0.255877 0.070063 0.518436 -0.607158 -0.037426 -0.241726 -0.100648 0.572036 0.094939 -0.395026 -0.075766 0.00000 -9.47884532e-01 -5.85483008e-01 2.90433607e-01 2.98153787e+02 8.26074096e+00 1.82733199e+02 6.89184273e+00 1.63566974e+01 1.42122611e+02 -6.8761 -2.9739 -0.0019 -0.0006 0.0010 2.6574 20.9663 26.8274 38.6027 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9544 26.7897 38.5656 53.5936 77.8860 90.8172 105.7042 126.4191 135.0660 140.4910 163.9529 201.5194 217.6588 237.4270 251.0010 273.0259 292.4503 295.9713 345.8886 382.5352 394.5616 413.1837 443.1012 461.3290 497.3547 533.0530 541.0612 544.1233 592.0194 659.8356 677.8452 703.9112 718.9689 741.3041 756.0736 815.6442 868.8498 881.8636 894.8379 906.3526 948.4448 961.8445 998.0464 1009.6906 1016.7807 1035.4456 1047.9491 1064.7183 1085.4794 1108.9443 1140.6814 1151.5240 1190.3866 1210.6455 1221.4037 1223.7524 1260.7757 1265.8178 1289.8429 1308.8893 1310.7174 1352.0764 1370.1016 1393.9732 1400.0547 1404.3276 1453.3147 1454.0280 1463.0763 1472.3239 1478.9577 1479.2762 1485.5388 1581.3681 1606.9727 1636.2127 2968.9835 2978.8566 2985.6309 2985.9459 3014.6614 3034.1813 3054.9844 3065.0252 3075.8516 3081.0461 3098.0375 3157.9383 3162.6013 3181.6549 4.4687 5.6008 6.8837 8.0630 5.0317 1.7781 7.1516 5.2046 3.2051 1.1397 8.7356 4.8034 3.3530 1.4354 2.4987 8.0977 3.7430 5.2388 6.4012 7.1258 9.5528 4.4218 2.8908 4.3923 14.9950 5.9177 4.6904 7.0326 5.3187 6.6194 2.9625 4.9780 4.3279 2.9964 1.5392 1.4245 2.4995 1.3438 1.7178 1.9701 1.5983 3.0886 2.1996 4.3735 4.7022 2.4929 1.5380 1.7787 2.0705 2.0384 1.4466 2.3816 1.4272 3.7981 1.9901 2.1469 1.2670 1.4799 1.1196 1.4145 3.2471 1.5278 7.6621 1.2088 2.7832 1.3346 1.0819 2.1926 1.0454 1.0651 1.0416 1.2852 1.0716 6.7385 7.1292 12.5579 1.0593 1.0364 1.0589 1.0373 1.0998 1.0869 1.1011 1.0973 1.1010 1.0994 1.0995 1.0926 1.0889 1.0980 0.0012 0.0024 0.0060 0.0136 0.0180 0.0086 0.0471 0.0490 0.0344 0.0133 0.1384 0.1149 0.0936 0.0477 0.0928 0.3556 0.1886 0.2704 0.4512 0.6144 0.8762 0.4448 0.3344 0.5508 2.1854 0.9907 0.8090 1.2268 1.0983 1.6980 0.8020 1.4533 1.3181 0.9702 0.5184 0.5584 1.1117 0.6157 0.8104 0.9535 0.8471 1.6836 1.2909 2.6270 2.8642 1.5748 0.9951 1.1880 1.4374 1.4769 1.1090 1.8607 1.1915 3.2798 1.7492 1.8943 1.1866 1.3971 1.0975 1.4278 3.2867 1.6455 8.4743 1.3839 3.2143 1.5507 1.3463 2.7313 1.3185 1.3604 1.3423 1.6569 1.3933 9.9284 10.8469 19.8083 5.5017 5.4184 5.5612 5.4491 5.8888 5.8953 6.0547 6.0734 6.1371 6.1488 6.2174 6.4199 6.4168 6.5486 0.4921 0.0255 0.4427 0.3274 0.1275 0.0490 1.3429 2.6051 2.4465 0.0659 0.5604 0.7803 2.9388 0.4961 1.9394 1.9372 3.5126 3.7304 2.2268 16.7561 1.1271 7.5933 5.6879 3.9512 1.8245 4.3025 1.9608 5.8293 17.1341 3.3269 1.2337 1.0339 15.0660 32.0169 23.2109 16.4454 10.6474 2.0578 16.2938 1.0686 3.8109 16.9341 28.1010 54.1516 70.0580 10.1184 6.0970 2.5430 3.9365 27.6264 1.9401 24.6644 2.3817 286.1695 83.1349 157.0889 30.0750 21.9665 3.0895 20.3177 84.6999 0.4547 8.0302 11.9204 11.8422 23.8001 2.0010 54.6470 12.4061 4.2425 14.4586 76.0483 15.6815 4.3068 9.5132 183.4255 20.1980 31.5368 22.3931 17.7016 7.1142 1.2600 11.2224 9.7339 63.3699 42.8238 16.4998 3.1377 2.2276 2.0995 35 16 16 8 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 1 1 -0.02 -0.01 0.05 -0.01 0.00 -0.06 -0.02 0.01 -0.04 0.02 0.03 -0.16 -0.01 0.02 -0.08 0.00 0.00 -0.03 0.08 0.01 0.04 0.00 0.02 -0.10 0.07 -0.01 0.15 -0.01 0.03 -0.06 -0.01 0.01 -0.06 0.17 0.02 0.24 -0.05 -0.06 -0.01 0.03 0.11 -0.08 -0.05 -0.07 0.02 0.03 0.10 -0.05 -0.01 0.01 0.00 -0.09 -0.17 0.07 -0.06 -0.03 0.00 0.15 0.04 0.01 0.09 0.01 0.05 0.00 -0.05 0.19 0.06 -0.01 0.13 0.18 0.01 0.27 0.25 0.06 0.21 0.16 0.00 0.33 -0.07 -0.12 0.00 0.06 0.17 -0.12 0.05 0.16 -0.06 -0.08 -0.16 0.16 -0.12 -0.22 0.08 -0.12 -0.21 0.03 0.02 0.11 -0.04 0.02 -0.02 -0.06 0.06 -0.07 -0.05 -0.03 -0.07 0.16 0.00 -0.07 0.04 -0.01 -0.03 0.02 -0.07 0.04 0.03 -0.02 -0.06 0.08 -0.06 0.09 -0.04 0.00 -0.07 0.04 0.02 -0.05 -0.02 -0.12 0.18 -0.03 -0.02 -0.17 0.08 0.01 0.06 -0.01 -0.01 -0.14 0.06 0.02 0.10 -0.03 0.01 0.01 0.00 -0.03 -0.25 0.10 0.02 -0.06 0.02 -0.09 0.06 0.03 -0.10 0.03 0.07 -0.04 0.06 -0.03 -0.02 0.10 -0.10 -0.16 0.16 0.04 -0.15 0.22 -0.03 -0.11 0.21 -0.07 -0.04 -0.26 0.11 0.02 0.13 -0.04 0.04 0.20 -0.08 -0.06 -0.19 0.19 -0.04 -0.36 0.15 0.01 -0.28 0.00 -0.01 -0.08 0.00 -0.02 0.01 0.05 -0.04 0.11 -0.18 0.08 0.05 0.25 0.01 0.09 0.02 0.03 0.00 0.09 0.01 -0.02 0.06 0.04 0.05 0.14 0.01 -0.12 -0.04 0.02 0.13 -0.01 -0.02 0.08 -0.04 -0.02 -0.22 -0.13 0.02 0.03 0.02 0.01 0.20 -0.05 0.01 -0.02 0.01 0.01 0.16 -0.06 0.00 0.04 -0.02 0.01 -0.15 0.05 0.08 -0.01 0.08 -0.06 0.02 0.07 0.09 -0.01 0.09 0.10 -0.11 -0.08 -0.08 -0.14 -0.02 0.05 -0.20 -0.17 -0.11 -0.24 -0.10 -0.03 -0.28 -0.20 0.02 -0.01 0.04 0.01 0.28 -0.07 0.00 0.21 -0.08 0.06 -0.18 0.12 0.02 -0.15 0.07 -0.05 -0.21 0.01 0.00 0.07 0.04 0.04 0.07 0.26 0.17 -0.03 -0.21 -0.13 0.00 -0.14 0.00 -0.03 -0.06 -0.05 0.09 0.06 -0.04 -0.01 0.01 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