Gaussian 09 GINC-KIMIK2030 CBGUSER 000244455 EM64L-G09RevD.01 24-Jan-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 258.46479999999985 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2381.inp" -scrdir="/scratch/" chk=000244455.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 000244455 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 7 9 10 11 8 16 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 1.7435 1.7536 1.7477 1.4758 1.3526 1.2006 1.5476 1.5472 1.5361 1.5441 1.5447 1.1095 1.1136 1.5319 1.5317 1.1265 1.1009 1.1088 1.0962 1.0999 1.0946 1.0939 1.0985 1.0943 1.1 1.0957 1.0957 1.0955 1.0989 1.0948 1.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 7 9 9 10 6 6 6 8 8 16 7 7 7 12 12 13 4 4 4 6 6 19 6 6 6 21 21 22 6 6 6 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 11 10 11 11 8 16 17 16 17 17 12 13 18 13 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 15 15 2 3 14 3 14 14 117.3744 111.8901 113.1558 107.7299 106.9744 108.1087 108.8478 121.8087 107.317 106.842 107.1781 107.0375 105.6174 113.3706 113.9536 104.8601 110.7219 106.5888 106.6613 105.2417 105.0541 109.3323 113.3511 112.7144 110.6477 110.7775 111.8512 112.0795 106.8938 107.1454 107.828 111.7349 110.9503 111.846 107.7315 107.3156 107.0231 112.2998 111.2252 111.4984 106.8483 107.4767 107.214 111.098 111.7453 111.4557 107.2321 107.5683 107.5192 126.8175 106.7047 126.4735 109.4728 109.6548 109.757 109.3032 108.5705 110.0623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 16 16 16 17 17 17 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18 18 4 4 4 5 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 9 9 9 14 14 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 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 19 20 5 15 8 16 17 8 16 17 8 16 17 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 18 12 13 18 12 13 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 3 -145.8229 94.2631 -24.5093 -4.8277 174.4507 60.9994 -175.1228 -62.2295 -59.9338 63.9439 176.8372 179.6937 -56.4286 56.4647 59.945 174.2033 -59.1347 -175.6017 -61.3434 65.3187 -58.5244 55.7339 -177.6041 -53.8887 65.2563 -173.5033 -177.5658 -58.4208 62.8197 65.8452 -175.0098 -53.7693 57.1237 -63.1218 177.4568 178.2127 57.9672 -61.4542 -65.9262 173.8283 54.4069 -68.4193 59.4425 175.7038 167.6388 -64.4994 51.7619 54.7186 -177.4196 -61.1583 66.5275 -173.7797 -54.1633 -62.9926 56.7001 176.3166 -178.6224 -58.9296 60.6868 171.4123 -68.8686 51.4615 -59.3789 60.3402 -179.3298 56.2057 175.9248 -63.7452 177.8548 -62.5193 57.0811 -2.8636 116.7624 -123.6373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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= 9316 NPrTT= 44319 LenC2= 8365 LenP2D= 26310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.73D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00232 0.00270 0.00290 0.00341 0.00476 0.00555 0.00608 0.01148 0.02791 0.02985 0.03285 0.04387 0.04671 0.04815 0.04971 0.05064 0.05204 0.05281 0.05328 0.05400 0.05411 0.05522 0.05573 0.05580 0.05620 0.05648 0.05817 0.07047 0.08249 0.10158 0.11158 0.11321 0.13458 0.13694 0.14827 0.15416 0.15559 0.15839 0.15960 0.15986 0.15999 0.16004 0.16008 0.16028 0.16038 0.16076 0.16143 0.16147 0.16740 0.18808 0.19418 0.22296 0.23392 0.24854 0.25350 0.25457 0.25766 0.26601 0.27143 0.27577 0.28116 0.28349 0.28949 0.29213 0.29490 0.29660 0.30183 0.30670 0.31274 0.32248 0.32665 0.32747 0.33529 0.33603 0.33828 0.33889 0.34103 0.34158 0.34195 0.34219 0.34296 0.34315 0.34350 0.34435 0.34571 0.36124 0.48387 0.54077 1.00866 RFO step: Lambda=-6.66620988D-08. 1 2 0.00066896 0.00000026 0.00000021 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 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 3.47557 3.52129 3.53567 2.83976 2.58464 2.35372 2.96483 2.90715 2.94146 2.94147 2.95830 2.09845 2.09587 2.93151 2.92716 2.10190 2.09108 2.08319 2.08827 2.08299 2.09162 2.08935 2.08527 2.09143 2.08816 2.09081 2.08829 2.09066 2.08997 2.08910 2.94028 2.04096 1.97874 1.96645 1.87081 1.85565 1.90489 1.88507 2.16177 1.83699 1.86704 1.87172 1.85745 1.84800 1.99893 2.02094 1.80010 1.92846 1.84241 1.85240 1.89476 1.85606 1.89413 1.94135 1.97130 1.90211 1.91662 1.97072 1.93034 1.88089 1.87751 1.88470 1.92374 1.94036 1.93804 1.88976 1.88188 1.88825 1.96781 1.91989 1.94221 1.86252 1.88564 1.88207 1.91921 1.95355 1.95201 1.86631 1.88258 1.88675 2.20607 1.91546 2.16123 1.90560 1.90698 1.92811 1.90381 1.93825 1.88063 -2.82390 1.36885 -0.67520 0.04885 -3.06198 0.88183 3.03850 -1.28431 -1.22681 0.92986 2.89023 2.98506 -1.14146 0.81892 1.06647 3.10283 -1.03502 -3.04664 -1.01028 1.13506 -1.01735 1.01901 -3.11884 -0.90788 1.19166 -2.97737 -3.08553 -0.98600 1.12816 1.15509 -3.02856 -0.91440 1.01131 -1.08432 3.09558 -3.12236 1.06520 -1.03809 -1.11193 3.07563 0.97235 -1.35172 0.92394 2.93893 2.79031 -1.21722 0.79777 0.81865 3.09431 -1.17389 1.30340 -2.90320 -0.81853 -1.01670 1.05988 -3.13864 -3.01220 -0.93562 1.14905 2.90647 -1.30497 0.81530 -1.06785 1.00390 3.12417 0.92133 2.99307 -1.16984 -2.98353 -0.86644 1.21762 0.18787 2.30496 -1.89417 0.00003 -0.00005 0.00008 0.00001 0.00001 0.00007 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00011 -0.00031 0.00021 0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00010 0.00006 -0.00009 0.00004 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00007 -0.00001 0.00004 -0.00001 0.00011 -0.00003 -0.00003 -0.00009 0.00005 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00003 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0.00000 0.00004 0.00000 -0.00001 0.00002 -0.00006 0.00024 -0.00012 -0.00002 -0.00004 0.00000 0.00008 0.00002 -0.00012 0.00001 -0.00004 0.00006 0.00001 0.00005 -0.00003 -0.00009 -0.00008 0.00014 -0.00011 0.00005 -0.00003 0.00005 0.00002 0.00002 0.00003 -0.00001 -0.00008 0.00003 -0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00009 -0.00004 0.00000 -0.00001 0.00005 -0.00020 0.00011 0.00003 -0.00004 0.00004 -0.00002 -0.00012 0.00014 0.00007 0.00002 0.00005 0.00003 -0.00004 -0.00013 -0.00068 -0.00071 -0.00075 -0.00010 0.00019 0.00044 0.00054 0.00056 0.00033 0.00042 0.00044 0.00027 0.00037 0.00039 -0.00015 -0.00013 -0.00006 0.00011 0.00013 0.00020 0.00007 0.00010 0.00017 0.00017 0.00023 0.00022 0.00011 0.00016 0.00015 0.00016 0.00022 0.00021 0.00029 0.00028 0.00031 0.00011 0.00010 0.00014 0.00007 0.00006 0.00010 -0.00024 -0.00030 -0.00013 -0.00034 -0.00040 -0.00023 -0.00039 -0.00046 -0.00028 -0.00039 -0.00047 -0.00044 -0.00039 -0.00047 -0.00044 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0.00043 0.00049 0.00054 -0.00026 -0.00026 -0.00024 -0.00010 -0.00010 -0.00007 -0.00013 -0.00013 -0.00011 0.00008 0.00011 0.00009 0.00001 0.00004 0.00002 0.00006 0.00009 0.00007 0.00008 0.00007 0.00011 0.00001 0.00000 0.00004 -0.00005 -0.00006 -0.00002 -0.00020 -0.00035 -0.00017 -0.00026 -0.00041 -0.00024 -0.00034 -0.00049 -0.00031 -0.00051 -0.00058 -0.00060 -0.00041 -0.00047 -0.00049 -0.00049 -0.00055 -0.00057 -0.00036 -0.00039 -0.00044 -0.00047 -0.00049 -0.00054 -0.00049 -0.00051 -0.00056 0.00116 0.00140 0.00137 0.00161 0.00185 0.00182 3.47577 3.52074 3.53614 2.83976 2.58465 2.35375 2.96481 2.90717 2.94148 2.94153 2.95828 2.09842 2.09586 2.93152 2.92728 2.10185 2.09109 2.08318 2.08828 2.08299 2.09163 2.08937 2.08528 2.09145 2.08814 2.09086 2.08833 2.09067 2.09002 2.08911 2.94025 2.04108 1.97873 1.96661 1.87072 1.85561 1.90487 1.88507 2.16182 1.83701 1.86694 1.87172 1.85742 1.84808 1.99894 2.02092 1.80014 1.92837 1.84237 1.85253 1.89475 1.85608 1.89407 1.94131 1.97137 1.90212 1.91666 1.97068 1.93029 1.88092 1.87750 1.88474 1.92380 1.94035 1.93801 1.88975 1.88189 1.88823 1.96782 1.91987 1.94227 1.86248 1.88566 1.88203 1.91930 1.95337 1.95210 1.86633 1.88255 1.88676 2.20606 1.91532 2.16136 1.90574 1.90694 1.92811 1.90387 1.93833 1.88038 -2.82435 1.36845 -0.67560 0.04859 -3.06177 0.88236 3.03908 -1.28368 -1.22635 0.93038 2.89080 2.98549 -1.14097 0.81945 1.06621 3.10256 -1.03526 -3.04673 -1.01038 1.13499 -1.01748 1.01888 -3.11894 -0.90780 1.19177 -2.97728 -3.08552 -0.98596 1.12818 1.15515 -3.02847 -0.91433 1.01139 -1.08425 3.09570 -3.12235 1.06519 -1.03805 -1.11198 3.07556 0.97233 -1.35192 0.92359 2.93875 2.79005 -1.21763 0.79753 0.81832 3.09382 -1.17420 1.30289 -2.90378 -0.81913 -1.01711 1.05941 -3.13913 -3.01269 -0.93617 1.14848 2.90611 -1.30536 0.81486 -1.06831 1.00341 3.12363 0.92084 2.99256 -1.17040 -2.98237 -0.86504 1.21899 0.18948 2.30682 -1.89235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000014 0.004135 0.000669 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122899e-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 1 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 15 9 14 14 7 9 10 11 8 16 17 12 13 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 15 1.8392 1.8634 1.871 1.5027 1.3677 1.2455 1.5689 1.5384 1.5566 1.5566 1.5655 1.1105 1.1091 1.5513 1.549 1.1123 1.1065 1.1024 1.1051 1.1023 1.1068 1.1056 1.1035 1.1067 1.105 1.1064 1.1051 1.1063 1.106 1.1055 1.5559 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 7 9 9 10 6 6 6 8 8 16 7 7 7 12 12 13 4 4 4 6 6 19 6 6 6 21 21 22 6 6 6 24 24 25 8 8 8 27 27 28 8 8 8 30 30 31 4 4 5 1 1 1 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 9 10 11 10 11 11 8 16 17 16 17 17 12 13 18 13 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 15 15 2 3 14 3 14 14 116.9385 113.3733 112.6693 107.1897 106.321 109.142 108.0067 123.8603 105.252 106.9736 107.2419 106.4239 105.8823 114.5305 115.7911 103.1379 110.4928 105.5624 106.1349 108.5615 106.3446 108.5255 111.231 112.9472 108.9831 109.8141 112.9141 110.6005 107.7673 107.5733 107.9854 110.2221 111.1743 111.0413 108.2753 107.8239 108.1887 112.7474 110.0013 111.2803 106.7146 108.0391 107.8346 109.9626 111.9302 111.8422 106.9316 107.8641 108.1026 126.3983 109.7477 123.8292 109.1826 109.262 110.4724 109.0801 111.0535 107.7523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 6 6 6 16 16 16 17 17 17 7 7 7 13 13 13 18 18 18 7 7 7 12 12 12 18 18 18 4 4 4 5 5 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 14 14 14 9 9 9 14 14 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 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 6 19 20 5 15 8 16 17 8 16 17 8 16 17 4 19 20 4 19 20 4 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 18 12 13 18 12 13 18 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 2 3 1 2 -161.7975 78.4296 -38.6859 2.7992 -175.4383 50.5253 174.0934 -73.5854 -70.291 53.277 165.5982 171.0311 -65.4008 46.9204 61.1042 177.7789 -59.3023 -174.5595 -57.8848 65.034 -58.2897 58.385 -178.6962 -52.0174 68.277 -170.5906 -176.7881 -56.4936 64.6387 66.1819 -173.5236 -52.3913 57.9437 -62.127 177.3639 -178.8982 61.0312 -59.478 -63.7088 176.2206 55.7114 -77.4478 52.9377 168.3881 159.8729 -69.7415 45.7088 46.9053 177.2908 -67.2588 74.6796 -166.3409 -46.8984 -58.2527 60.7268 -179.8307 -172.5865 -53.607 65.8356 166.5285 -74.7693 46.7133 -61.1831 57.5192 179.0018 52.7883 171.4905 -67.0269 -170.9438 -49.6431 69.7645 10.764 132.0647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.46479999999985 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855368 0.000000 2.853776 2.855833 0.000000 3.868615 2.940453 2.908632 0.000000 2.923982 3.613222 3.678414 2.284163 0.000000 6.158175 4.580090 5.088371 2.402547 4.140386 0.000000 6.047733 4.006567 5.377955 2.890052 4.413120 1.547641 0.000000 6.206389 4.436877 6.227354 3.682671 4.439663 2.702138 1.544726 0.000000 5.104107 4.234344 4.303078 1.475800 2.774388 1.547165 2.564049 3.254637 0.000000 7.479384 6.071816 6.492597 3.746896 5.116683 1.536125 2.573827 3.264478 2.478122 0.000000 6.516326 4.757914 4.778610 2.798548 4.968332 1.544148 2.497019 3.970980 2.502648 2.505325 0.000000 5.128855 3.965206 5.734527 3.353885 3.315050 3.340132 2.571033 1.531888 3.150860 4.055588 4.670316 0.000000 7.512921 5.944331 7.533544 4.782026 5.381997 3.272842 2.579439 1.531701 3.930932 3.083283 4.647041 2.520565 0.000000 2.689135 2.677978 2.697715 1.352607 1.200617 3.593065 3.823693 4.193688 2.417277 4.829948 4.149326 3.361418 5.343703 0.000000 1.743477 1.753578 1.747719 2.324456 2.452860 4.607221 4.575357 5.048704 3.724095 6.018737 4.813052 4.290080 6.401273 1.541158 0.000000 7.005340 4.718371 6.133892 3.843721 5.512452 2.155993 1.109469 2.151611 3.498369 2.821785 2.660056 3.487648 2.833149 4.863740 5.482788 0.000000 5.265894 2.974431 4.553407 2.501542 4.133818 2.152649 1.113574 2.152727 2.785575 3.501304 2.654280 2.743221 3.505002 3.334000 3.755508 1.770926 0.000000 6.529815 4.479766 6.658785 4.418127 5.188622 3.576384 2.132549 1.126513 4.240461 4.208033 4.616133 2.145015 2.145828 4.854937 5.438930 2.356201 2.421959 0.000000 5.514361 4.995249 4.432073 2.057655 3.162371 2.226195 3.539523 4.304309 1.100902 2.769554 2.752071 4.185798 4.805958 2.905977 4.194166 4.354436 3.768028 5.313686 0.000000 5.088859 4.505860 4.902059 2.119174 2.411101 2.224419 2.848804 2.971589 1.108815 2.797220 3.496889 2.516997 3.491144 2.515097 3.983974 3.869542 3.186948 4.027463 1.817234 0.000000 8.299855 6.603028 7.219081 4.569697 6.082974 2.180831 2.788405 3.500102 3.452424 1.096200 2.799142 4.607577 3.136579 5.711820 6.779687 2.591879 3.784070 4.243935 3.795898 3.794100 0.000000 7.557444 6.356064 6.968591 4.090855 4.988933 2.197063 2.893827 3.034165 2.719588 1.099873 3.482071 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204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74386 1.22398 0.97470 1.01056 1.09449 0.89455 1.79104 1.79569 1.80145 0.22798 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1.17422 0.81423 0.72503 0.69551 0.89986 0.91713 0.90621 0.16063 0.21353 0.19053 1.17423 0.81427 0.72649 0.68589 0.88688 0.92608 0.90681 0.16148 0.21563 0.20127 1.17446 0.81404 0.80218 0.09607 0.83952 0.79134 0.87075 -0.02200 0.10804 0.01679 1.17442 0.81364 0.69103 1.11274 0.87258 0.82546 0.87144 0.22170 0.19924 0.22444 0.51422 0.28647 0.51022 0.27492 0.51168 0.29893 0.51633 0.24674 0.51130 0.25190 0.51349 0.26374 0.51710 0.27234 0.51575 0.26797 0.51513 0.26689 0.51147 0.23911 0.51594 0.27523 0.51983 0.27340 0.51516 0.26437 0.51659 0.26520 0.51578 0.26658 0.51862 0.28309 0.51619 0.26995 -2.7328 1.0795 -0.3784 2.9625 -113.7539 -111.2136 -115.4610 0.8857 -1.2690 3.5578 -0.2777 2.2626 -1.9848 0.8857 -1.2690 3.5578 -116.9007 18.8755 46.3697 -38.5625 9.1014 14.2989 -46.9265 11.3737 19.7910 2.0079 -4340.8271 -1295.6136 -774.3665 51.8449 216.7373 82.4234 29.3926 167.1258 39.0344 -924.3048 -860.2941 -344.5911 -0.3223 54.3644 27.8284 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 0 258.46479999999985 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017778 0.000000 3.025494 3.041734 0.000000 4.011159 3.000746 3.153730 0.000000 2.983920 3.876161 3.656333 2.333195 0.000000 6.433707 4.951519 5.377270 2.469148 4.266512 0.000000 6.566956 4.638660 5.935001 3.014296 4.769900 1.568919 0.000000 6.591254 4.962704 6.667663 3.682220 4.772549 2.765701 1.565464 0.000000 5.239541 4.426996 4.449741 1.502738 2.808499 1.538398 2.596775 3.265180 0.000000 7.693367 6.471678 6.678040 3.810621 5.174924 1.556553 2.601307 3.426597 2.476970 0.000000 6.796958 5.031358 5.064748 2.894154 5.055921 1.556557 2.515520 4.017063 2.521898 2.518666 0.000000 5.352806 4.099559 6.017966 3.330766 3.840644 3.521213 2.621771 1.551289 3.356796 4.433736 4.734654 0.000000 7.573312 6.347683 7.759577 4.643851 5.339193 3.338658 2.638207 1.548987 3.787592 3.293414 4.782628 2.547222 0.000000 2.793797 2.824218 2.774306 1.367730 1.245533 3.716855 4.141482 4.424874 2.447690 4.912294 4.246366 3.607025 5.300692 0.000000 1.839190 1.863385 1.870995 2.393676 2.475899 4.835419 5.048724 5.397636 3.804903 6.199614 5.020017 4.459622 6.506771 1.555931 0.000000 7.631162 5.519240 6.817377 4.017040 5.858020 2.147377 1.110450 2.171245 3.501323 2.725219 2.723968 3.517375 2.939915 5.212895 6.063661 0.000000 6.031474 3.752346 5.318447 2.762096 4.719775 2.169687 1.109087 2.159297 2.921964 3.514646 2.591715 2.727275 3.543841 3.864512 4.453810 1.771229 0.000000 7.226023 5.295226 7.341694 4.527057 5.720756 3.589485 2.116457 1.112278 4.278302 4.240601 4.614486 2.137639 2.143389 5.278134 6.052299 2.303278 2.441095 0.000000 5.540496 5.091039 4.419162 2.102040 3.032342 2.196369 3.559231 4.319967 1.106550 2.702787 2.763372 4.426815 4.662290 2.831620 4.159658 4.330252 3.888652 5.340128 0.000000 5.230887 4.764478 5.058153 2.127473 2.515890 2.214567 2.884997 2.994199 1.102379 2.787275 3.510143 2.876011 3.236163 2.589102 4.090795 3.840247 3.367020 4.092498 1.798136 0.000000 8.582794 7.071161 7.475595 4.643145 6.187205 2.193202 2.784697 3.665739 3.451315 1.105063 2.801507 4.936147 3.485628 5.832206 7.023539 2.447011 3.719709 4.238831 3.740510 3.785048 0.000000 7.768420 6.808726 7.151436 4.151193 5.067701 2.230227 2.957843 3.259523 2.720763 1.102272 3.506347 4.185558 2.687116 5.044139 6.455511 3.198412 3.978242 4.150630 3.015384 2.575126 1.783134 0.000000 7.938849 6.944540 6.660046 4.103994 5.363230 2.204612 3.554532 4.467831 2.756663 1.106836 2.698886 5.330564 4.319553 5.153344 6.444544 3.699574 4.332221 5.319386 2.516514 3.202610 1.784612 1.787043 0.000000 7.773209 5.750516 6.021877 3.906845 6.094191 2.198877 2.728327 4.271305 3.488957 2.786240 1.105638 5.247258 4.985069 5.273174 5.979943 2.471989 2.857113 4.659564 3.778519 4.373486 2.614417 3.830560 3.056585 0.000000 6.135156 4.153276 4.270600 2.544039 4.853053 2.209382 2.777390 4.230952 2.787832 3.496505 1.103479 4.683891 5.273516 3.844075 4.306956 3.148340 2.390488 4.743492 3.126220 3.807255 3.825098 4.385101 3.719280 1.790327 0.000000 7.063226 5.646518 5.065062 3.271322 5.214805 2.210152 3.500197 4.918925 2.774515 2.732240 1.106736 5.560355 5.505392 4.508546 5.322975 3.718725 3.649703 5.615155 2.554663 3.807531 3.130869 3.738487 2.442089 1.787847 1.790239 0.000000 4.822731 4.161307 5.596643 2.908803 2.905175 3.439889 3.034609 2.225576 2.829514 4.266596 4.738796 1.105008 2.818229 2.943399 4.040937 4.046820 3.245045 3.088168 3.788945 2.118167 4.981067 3.918067 5.013688 5.429464 4.740806 5.387360 0.000000 5.853299 4.799465 6.916156 4.381597 4.542266 4.551405 3.555487 2.191981 4.389863 5.307273 5.804842 1.106411 2.796748 4.477055 5.237956 4.303406 3.688985 2.423161 5.429536 3.766912 5.742437 4.911014 6.241473 6.252963 5.767585 6.641484 1.774384 0.000000 4.769768 3.121057 5.391172 3.083942 3.837042 3.754188 2.802936 2.207268 3.575372 4.949897 4.671710 1.105076 3.518101 3.319755 3.813853 3.715186 2.449618 2.524097 4.641264 3.364642 5.433447 4.912679 5.791968 5.202678 4.367245 5.546690 1.788439 1.787253 0.000000 7.969963 6.851416 8.502021 5.465942 5.889398 4.409736 3.566443 2.189398 4.735871 4.382895 5.844242 2.799289 1.106331 5.952672 7.093234 3.834237 4.336398 2.424432 5.629670 4.057517 4.532030 3.695486 5.389374 6.029013 6.263493 6.595004 3.164387 2.592974 3.814413 0.000000 7.260030 6.435989 7.480412 4.380412 4.746156 3.242806 3.043979 2.214079 3.336425 3.019234 4.786227 2.799749 1.105965 4.911825 6.274033 3.538058 3.970527 3.085526 4.064478 2.588902 3.496980 2.173971 3.883376 5.168168 5.337945 5.327581 2.617916 3.141840 3.823363 1.777584 0.000000 8.490796 7.084642 8.384476 5.243375 6.189397 3.451964 2.834321 2.212627 4.245173 3.047939 4.753496 3.523239 1.105506 6.076753 7.290072 2.726526 3.854836 2.547331 5.013103 3.878675 2.911473 2.520596 4.083681 4.739309 5.401588 5.446992 3.840917 3.819550 4.386562 1.787870 1.790280 0.000000 0.6613373 0.2430367 0.2203775 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= 201 201 201 202 202 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9316 NPrTT= 44319 LenC2= 8275 LenP2D= 25885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.91D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 202 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1920.45747765030 -1919.79244214473 0.665035505569 -1920.76245337176 -0.970011227037 -1920.82612727649 -0.063673904727 -1920.85685339221 -0.030726115716 -1920.87189491762 -0.015041525412 -1920.87414363868 -0.002248721064 -1920.87429375741 -0.000150118722 -1920.87430534094 -0.000011583537 -1920.87462601268 -0.000320671735 -1920.87462625072 -0.000000238039 -1920.87462665700 -0.000000406284 -1920.87462680502 -0.000000148018 -1920.87462683177 -0.000000026751 -1920.87462683304 -0.000000001273 -1920.87462683329 -0.000000000249 -1920.87462683331 -0.000000000018 -1920.87462683 17 1.915500844702e+03 -7.589694987041e+03 2.228569267632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07514700e+00 4.24710085e-01 -1.48889868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038553724 -0.031926392 0.019824027 -0.023895960 -0.023838873 -0.046038175 0.019299034 0.052525203 -0.009171181 -0.004476586 0.004052223 -0.003456865 0.002854606 -0.032439197 0.059153631 0.001323567 0.006630400 0.007428311 0.004187139 -0.001920067 -0.011018352 -0.001442184 -0.006726238 -0.008317889 -0.006339419 0.001135035 -0.002334903 -0.004660406 -0.002052076 0.004473975 0.004886360 0.000261707 -0.002949004 0.002218321 -0.003224071 0.003171947 -0.003127790 -0.003138756 0.002803591 0.003293462 0.025672272 -0.045934884 -0.015002695 -0.001929335 0.024443010 -0.000542205 0.001929237 0.000798789 -0.003271165 0.000827484 0.000370426 0.001103004 0.004926245 0.006460882 -0.004989753 0.002724731 0.002576021 0.001357642 0.010285187 -0.000686485 -0.004356111 0.000229774 -0.004288764 0.000350761 0.004920715 0.002146770 0.002611715 0.007135850 0.003207984 -0.006480061 -0.000328367 -0.004444072 0.002513641 -0.001123435 -0.002289786 -0.000204778 0.006013993 0.006020136 -0.001018252 -0.005720699 0.001351197 -0.002234316 -0.006332001 0.001022469 0.004988174 -0.000240011 -0.003387619 -0.000925956 -0.007170958 0.000578099 -0.000984368 -0.004628677 0.001965048 -0.005589145 0.003469095 -0.003478332 0.059153631 0.014027480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1920.90527371204 -1920.90529621980 -0.000022507757 -1920.90529628875 -0.000000068943 -1920.90529633103 -0.000000042287 -1920.90529637704 -0.000000046010 -1920.90529638723 -0.000000010185 -1920.90529638750 -0.000000000276 -1920.90529638750 0.000000000007 -1920.90529639 8 1.914305183599e+03 -7.476058775614e+03 2.172597982524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 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 O 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74388 1.22395 0.97501 1.01085 1.09945 0.90386 1.79216 1.79506 1.79920 0.22817 0.22787 0.22735 0.78872 0.82635 0.88098 0.72667 0.76403 0.83846 0.74388 1.22395 0.97498 1.01101 1.09743 0.90884 1.80196 1.79952 1.78487 0.22722 0.22745 0.22911 0.91489 0.88385 0.69153 0.91736 0.86052 0.59069 0.74388 1.22395 0.97499 1.01112 1.09669 0.91177 1.80010 1.78362 1.80258 0.22754 0.22926 0.22718 0.88964 0.67493 0.92297 0.88899 0.55092 0.93203 1.13238 0.85927 0.95024 0.90018 1.01922 1.20263 1.19961 0.19465 0.39120 0.38896 1.13257 0.85907 0.98228 0.86020 1.26967 1.04708 1.04697 0.41832 0.35831 0.21820 1.17440 0.81401 0.72690 0.49196 0.84317 0.86676 0.84987 -0.00585 0.00337 -0.03177 1.17434 0.81415 0.72225 0.65558 0.91829 0.85062 0.87295 0.18571 0.04228 0.17903 1.17436 0.81415 0.72239 0.56858 0.85558 0.85687 0.88362 0.03207 0.08489 0.05039 1.17448 0.81397 0.74926 0.66162 0.72480 0.96518 0.87608 0.04453 0.20694 0.10832 1.17425 0.81424 0.72232 0.72158 0.88049 0.91720 0.90791 0.17455 0.20921 0.21576 1.17426 0.81425 0.72395 0.71289 0.92623 0.87791 0.89857 0.22625 0.17290 0.19385 1.17426 0.81429 0.72386 0.70292 0.88390 0.90373 0.91569 0.14970 0.20154 0.23162 1.17427 0.81432 0.72474 0.69630 0.89337 0.91895 0.88801 0.19216 0.22244 0.17774 1.17456 0.81410 0.80444 0.13721 0.83370 0.76805 0.85510 -0.06755 0.13509 0.01476 1.17484 0.81359 0.70335 1.11539 0.83670 0.75658 0.79345 0.19314 0.18226 0.19204 0.51426 0.29328 0.51248 0.27705 0.51715 0.29380 0.51305 0.25268 0.51274 0.24261 0.50992 0.26918 0.51413 0.25237 0.51063 0.27886 0.51052 0.27632 0.50966 0.24538 0.51096 0.28441 0.51530 0.26861 0.51100 0.27652 0.51089 0.26984 0.51115 0.27416 0.51315 0.28966 0.51220 0.27243 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.147982 0.110935 0.107834 -0.238359 -0.192688 0.267178 -0.415211 -0.042920 -0.325210 -0.737518 -0.721068 -0.701503 -0.702300 0.530535 -0.761336 0.192465 0.210460 0.189056 0.234265 0.244649 0.220898 0.233506 0.210511 0.213159 0.244958 0.204632 0.216095 0.212479 0.219267 0.214698 0.197183 0.215371 0.00000 -1.31424341e+00 3.88095141e-01 -2.56739567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3405 0.9864 -0.6526 3.5437 -114.0664 -110.0325 -117.0130 -0.0102 -1.3996 3.0078 -0.3625 3.6715 -3.3090 -0.0102 -1.3996 3.0078 -157.0897 14.5174 -0.2859 -48.6246 5.5335 1.3933 -57.5978 7.6459 7.5788 0.6105 -4797.7858 -1381.3657 -805.4000 41.0085 91.2770 80.4932 33.7145 21.8352 41.6418 -1007.2331 -943.5467 -363.3172 -3.5106 17.0769 19.0671 0 -1920.9052964 9.114E-9 2.016E-5 -0.2694813,2.729641,-2.4601597,-0.0075497,-1.0405764,2.2362585 C01 [X(C10H17Cl3O2)] -1.3142434 0.3880951 -0.2567396 @ 0.000019887 -0.000021011 0.000032093 0.000000372 0.000018694 0.000059076 0.000025721 0.000073686 -0.000000986 0.000005663 -0.000011902 0.000000838 -0.000012420 0.000002761 0.000074577 -0.000020916 -0.000007713 0.000006466 0.000007549 -0.000009184 -0.000016477 0.000003143 0.000007280 -0.000044872 -0.000008030 0.000006854 0.000000262 0.000000795 0.000008258 0.000000298 -0.000002956 -0.000000849 -0.000022210 -0.000005976 0.000016006 0.000016179 -0.000031734 -0.000012352 0.000014473 0.000011595 -0.000022647 -0.000057414 -0.000038008 -0.000061382 -0.000055434 0.000007868 -0.000006001 0.000002085 0.000007718 -0.000002019 0.000013353 0.000020275 0.000005888 0.000011334 -0.000003078 0.000003678 0.000003059 0.000002457 0.000009230 -0.000004751 -0.000006069 0.000003950 -0.000011768 -0.000000395 0.000000576 -0.000008327 0.000005447 0.000009641 -0.000013451 0.000000955 0.000000195 -0.000017239 0.000006035 -0.000004043 -0.000006703 0.000005397 0.000005861 -0.000003121 -0.000003909 -0.000006357 -0.000000478 -0.000005580 -0.000013901 0.000015052 0.000010616 -0.000009627 0.000001839 -0.000011145 0.000001766 0.000003048 0.000016187 0.000011538 0.000005200 -0.000007465 0.000003125 0.000003998 258.46479999999985 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000244455 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H17Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.46479999999985 0 1 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3251.inp" -scrdir="/scratch/" chk=000244455-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 000244455 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000456 0.000092 0.046227 0.012252 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.016991e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1468.2503015692 208 464 208 72 72 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 0 258.46479999999985 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.017778 0.000000 3.025494 3.041734 0.000000 4.011160 3.000746 3.153730 0.000000 2.983920 3.876161 3.656333 2.333195 0.000000 6.433707 4.951519 5.377271 2.469148 4.266513 0.000000 6.566956 4.638661 5.935002 3.014296 4.769900 1.568919 0.000000 6.591254 4.962704 6.667662 3.682220 4.772549 2.765700 1.565464 0.000000 5.239541 4.426996 4.449741 1.502737 2.808499 1.538399 2.596776 3.265180 0.000000 7.693367 6.471677 6.678040 3.810620 5.174923 1.556552 2.601306 3.426596 2.476970 0.000000 6.796958 5.031358 5.064748 2.894153 5.055920 1.556557 2.515520 4.017063 2.521898 2.518666 0.000000 5.352806 4.099559 6.017966 3.330765 3.840644 3.521212 2.621770 1.551289 3.356795 4.433734 4.734653 0.000000 7.573313 6.347684 7.759577 4.643851 5.339193 3.338658 2.638207 1.548988 3.787592 3.293414 4.782629 2.547222 0.000000 2.793797 2.824218 2.774305 1.367731 1.245533 3.716856 4.141483 4.424875 2.447690 4.912294 4.246365 3.607025 5.300693 0.000000 1.839191 1.863385 1.870995 2.393676 2.475899 4.835419 5.048725 5.397636 3.804903 6.199614 5.020017 4.459623 6.506771 1.555931 0.000000 7.631162 5.519240 6.817377 4.017039 5.858020 2.147377 1.110449 2.171245 3.501324 2.725219 2.723968 3.517374 2.939916 5.212895 6.063661 0.000000 6.031474 3.752345 5.318447 2.762096 4.719776 2.169687 1.109088 2.159297 2.921965 3.514646 2.591716 2.727275 3.543842 3.864512 4.453810 1.771229 0.000000 7.226024 5.295227 7.341695 4.527057 5.720757 3.589485 2.116457 1.112278 4.278303 4.240601 4.614487 2.137639 2.143389 5.278135 6.052300 2.303279 2.441095 0.000000 5.540496 5.091039 4.419162 2.102040 3.032342 2.196370 3.559232 4.319967 1.106550 2.702787 2.763371 4.426814 4.662290 2.831620 4.159657 4.330252 3.888652 5.340129 0.000000 5.230888 4.764479 5.058153 2.127474 2.515890 2.214568 2.884997 2.994199 1.102379 2.787274 3.510143 2.876011 3.236163 2.589103 4.090795 3.840247 3.367021 4.092498 1.798137 0.000000 8.582794 7.071161 7.475595 4.643144 6.187205 2.193202 2.784698 3.665739 3.451315 1.105063 2.801507 4.936147 3.485629 5.832206 7.023539 2.447012 3.719710 4.238832 3.740510 3.785048 0.000000 7.768419 6.808726 7.151436 4.151193 5.067701 2.230226 2.957843 3.259523 2.720762 1.102271 3.506346 4.185557 2.687116 5.044139 6.455511 3.198413 3.978242 4.150630 3.015384 2.575125 1.783134 0.000000 7.938849 6.944540 6.660047 4.103994 5.363230 2.204612 3.554532 4.467830 2.756664 1.106836 2.698886 5.330563 4.319553 5.153344 6.444543 3.699574 4.332221 5.319387 2.516514 3.202610 1.784611 1.787042 0.000000 7.773209 5.750517 6.021877 3.906845 6.094192 2.198877 2.728328 4.271305 3.488957 2.786240 1.105638 5.247258 4.985069 5.273174 5.979943 2.471989 2.857114 4.659565 3.778519 4.373486 2.614417 3.830559 3.056584 0.000000 6.135156 4.153277 4.270600 2.544039 4.853053 2.209382 2.777390 4.230952 2.787832 3.496505 1.103478 4.683891 5.273516 3.844075 4.306956 3.148339 2.390488 4.743492 3.126220 3.807255 3.825099 4.385101 3.719280 1.790328 0.000000 7.063226 5.646518 5.065062 3.271322 5.214804 2.210152 3.500197 4.918924 2.774515 2.732240 1.106736 5.560355 5.505392 4.508546 5.322974 3.718725 3.649703 5.615156 2.554663 3.807530 3.130868 3.738486 2.442089 1.787847 1.790239 0.000000 4.822731 4.161307 5.596643 2.908803 2.905175 3.439889 3.034610 2.225576 2.829514 4.266596 4.738796 1.105008 2.818229 2.943400 4.040936 4.046820 3.245045 3.088169 3.788946 2.118167 4.981068 3.918068 5.013688 5.429465 4.740806 5.387360 0.000000 5.853299 4.799465 6.916156 4.381596 4.542266 4.551404 3.555487 2.191982 4.389862 5.307273 5.804841 1.106412 2.796748 4.477056 5.237956 4.303406 3.688985 2.423161 5.429536 3.766911 5.742437 4.911014 6.241472 6.252963 5.767585 6.641483 1.774384 0.000000 4.769767 3.121057 5.391171 3.083942 3.837042 3.754188 2.802936 2.207268 3.575372 4.949897 4.671710 1.105077 3.518102 3.319755 3.813853 3.715187 2.449618 2.524098 4.641265 3.364643 5.433448 4.912679 5.791969 5.202678 4.367245 5.546690 1.788439 1.787253 0.000000 7.969963 6.851416 8.502021 5.465942 5.889398 4.409736 3.566443 2.189398 4.735871 4.382895 5.844242 2.799289 1.106331 5.952672 7.093234 3.834237 4.336398 2.424432 5.629670 4.057517 4.532031 3.695487 5.389374 6.029013 6.263493 6.595004 3.164387 2.592974 3.814413 0.000000 7.260029 6.435989 7.480412 4.380412 4.746157 3.242806 3.043980 2.214080 3.336425 3.019234 4.786227 2.799749 1.105965 4.911826 6.274033 3.538059 3.970527 3.085526 4.064478 2.588902 3.496981 2.173972 3.883376 5.168168 5.337946 5.327581 2.617917 3.141840 3.823364 1.777583 0.000000 8.490796 7.084642 8.384476 5.243375 6.189398 3.451964 2.834321 2.212627 4.245173 3.047939 4.753496 3.523238 1.105506 6.076754 7.290072 2.726526 3.854836 2.547331 5.013104 3.878675 2.911473 2.520596 4.083680 4.739309 5.401589 5.446992 3.840917 3.819550 4.386562 1.787871 1.790281 0.000000 C10H17Cl3O2 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 0 258.46479999999985 AuxInfo=1/0/N:12,13,10,11,7,9,8,14,6,15,1,2,3,5,4/E:(1,2)(3,4)(11,12,13)/CRV:8.3,14.1/rA:32ClClClOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4s6;s6;s6;s8;s8;s4s5;s1s2s3s14;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6613373 0.2430366 0.2203775 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= 9316 NPrTT= 44319 LenC2= 8275 LenP2D= 25885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.91D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1920.48734681455 -1918.20094433994 2.286402474615 -1920.10957144273 -1.908627102795 -1920.81389842091 -0.704326978171 -1920.65050111794 0.163397302968 -1920.89072236066 -0.240221242727 -1920.90437863457 -0.013656273908 -1920.90496996364 -0.000591329067 -1920.90506527693 -0.000095313285 -1920.90508535005 -0.000020073124 -1920.90508999094 -0.000004640893 -1920.90530256699 -0.000212576049 -1920.90530314334 -0.000000576350 -1920.90530258546 0.000000557880 -1920.90530320170 -0.000000616240 -1920.90530322127 -0.000000019567 -1920.90530322155 -0.000000000277 -1920.90530322161 -0.000000000065 -1920.90530322165 -0.000000000042 -1920.90530322 19 1.914305036225e+03 -7.476058364177e+03 2.172597723162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811782. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.89D-15 1.01D-09 XBig12= 1.70D+02 3.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.89D-15 1.01D-09 XBig12= 6.24D+01 1.26D+00. 96 vectors produced by pass 2 Test12= 9.89D-15 1.01D-09 XBig12= 5.19D-01 1.51D-01. 96 vectors produced by pass 3 Test12= 9.89D-15 1.01D-09 XBig12= 4.02D-04 2.81D-03. 53 vectors produced by pass 4 Test12= 9.89D-15 1.01D-09 XBig12= 1.03D-07 2.32D-05. 6 vectors produced by pass 5 Test12= 9.89D-15 1.01D-09 XBig12= 1.02D-11 3.21D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.01D-09 XBig12= 2.27D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 446 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.243 3.919 144.133 5.719 2.827 126.969 223.857 8.103 245.871 23.243 16.284 252.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2026.600S 2018-01-24T13:22:33.000+01:00 -100.73329 -100.73282 -100.73258 -18.83530 -18.79580 -10.09371 -10.07026 -9.96878 -9.93049 -9.90709 -9.89532 -9.89447 -9.88704 -9.88527 -9.88055 -9.21185 -9.21134 -9.21125 -7.03867 -7.03826 -7.03815 -7.02364 -7.02316 -7.02308 -7.02286 -7.02273 -7.02237 -1.04498 -0.96742 -0.86671 -0.77415 -0.77299 -0.76456 -0.71638 -0.67960 -0.63033 -0.61992 -0.61377 -0.61178 -0.53268 -0.51921 -0.48919 -0.47845 -0.46268 -0.44440 -0.43642 -0.41914 -0.41485 -0.40546 -0.39341 -0.38695 -0.37401 -0.36365 -0.35694 -0.34409 -0.34140 -0.33097 -0.32249 -0.31642 -0.31514 -0.31287 -0.30649 -0.30329 -0.30105 -0.28951 -0.28693 -0.28414 -0.28044 -0.27475 -0.27287 -0.26131 -0.25591 -0.10820 -0.09982 -0.05316 -0.00798 0.03234 0.05399 0.08820 0.09327 0.09600 0.10383 0.11355 0.12219 0.12647 0.12919 0.13388 0.13815 0.14665 0.15773 0.16351 0.16470 0.17427 0.18511 0.18777 0.19052 0.19653 0.20665 0.21509 0.21854 0.22134 0.23865 0.25177 0.25741 0.25786 0.27259 0.27826 0.28966 0.29593 0.31403 0.31966 0.32424 0.33884 0.33958 0.35268 0.35821 0.36305 0.37144 0.38160 0.39313 0.40048 0.42760 0.43560 0.44984 0.46117 0.46550 0.47977 0.48513 0.51746 0.53966 0.54793 0.55320 0.56745 0.57666 0.58450 0.60847 0.61531 0.63247 0.65005 0.67110 0.68673 0.70203 0.71091 0.72003 0.73799 0.74280 0.78152 0.80215 0.84050 0.86123 0.87471 0.90357 0.91736 0.94395 0.96501 0.97280 0.97797 0.99071 1.00872 1.01598 1.03604 1.04643 1.06391 1.08642 1.10475 1.12340 1.14407 1.15086 1.17177 1.17721 1.20200 1.22039 1.24063 1.27945 1.28862 1.30688 1.32004 1.39193 1.45479 1.67989 1.76147 5.84144 5.84542 5.86333 5.87021 5.88168 5.88799 5.89076 5.89268 5.90158 8.56931 8.67655 8.71456 22.33830 22.46355 22.49251 22.54249 22.60247 22.63024 22.64111 22.64437 22.68381 22.69250 41.49996 41.51504 217.44290 217.55389 217.59845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.147986 0.110948 0.107892 -0.238340 -0.192653 0.266749 -0.415103 -0.043011 -0.325230 -0.737319 -0.720814 -0.701554 -0.702069 0.530477 -0.761402 0.192448 0.210469 0.189062 0.234317 0.244720 0.220891 0.233465 0.210526 0.213104 0.244886 0.204584 0.216112 0.212486 0.219290 0.214650 0.197137 0.215297 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 Cl Cl Cl O O C C C C C C C C C C 0.147986 0.110948 0.107892 -0.238340 -0.192653 0.266749 -0.012186 0.146051 0.153807 -0.072438 -0.058240 -0.053667 -0.074986 0.530477 -0.761402 0.00000 1.32204665e+00 3.65652342e-01 2.48565950e-01 1.56243154e+02 3.91902684e+00 1.44133372e+02 5.71942473e+00 2.82727566e+00 1.26969232e+02 -6.5455 -5.2492 0.0018 0.0024 0.0024 6.6976 13.5107 35.8682 45.7868 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 12.6104 35.5601 45.4423 48.8833 67.8973 103.3525 143.1779 154.6062 184.5311 189.5716 204.1311 222.0896 237.9493 239.8788 249.9765 265.2587 269.0670 272.6026 280.9022 313.1818 328.2696 366.8493 383.5110 392.0614 400.2261 423.6335 498.9117 571.5275 606.4991 684.8599 737.4451 754.9791 757.2548 798.0228 850.3456 872.0300 888.3746 911.6402 922.7383 939.4978 952.6786 959.8163 968.8303 1001.2510 1018.4763 1086.0069 1101.0160 1160.3773 1174.7377 1188.2562 1206.9732 1229.9761 1272.0439 1290.2791 1323.0234 1335.0065 1356.0121 1368.1184 1378.7257 1383.0576 1399.4898 1404.9479 1451.7716 1460.6991 1463.8016 1468.4038 1472.7914 1479.3864 1486.2459 1488.5434 1493.0818 1501.1116 1640.9705 2939.5280 2964.6501 2971.0742 2976.0656 2979.5281 2981.6875 3005.9255 3016.8098 3059.6415 3065.6064 3067.1573 3069.8363 3072.3992 3081.5634 3089.6893 3090.8224 3099.8567 7.4809 4.3480 4.4960 5.1435 5.7558 4.8726 2.1305 5.4054 1.3893 3.2159 5.6824 3.3090 1.2511 2.4459 1.5272 1.7501 1.8964 4.7630 6.2090 2.7380 4.4995 1.9408 2.6801 9.3929 2.1131 2.6148 3.7673 2.3343 12.9997 6.5150 4.0633 12.1285 11.2052 2.8754 2.0807 4.2506 2.2495 1.2168 1.7705 1.5566 2.6405 1.5335 2.0657 1.7167 1.4328 1.7464 1.5669 2.1329 3.8218 2.2114 2.0687 1.9803 1.6561 1.4189 1.4691 1.4120 1.4794 1.2940 1.2097 1.2005 1.2021 1.2180 1.0701 1.0505 1.0751 1.0546 1.0501 1.0573 1.0554 1.0542 1.0578 1.0595 11.7683 1.0783 1.0639 1.0359 1.0365 1.0366 1.0381 1.0605 1.0997 1.0992 1.0991 1.0985 1.0988 1.0991 1.0998 1.1009 1.1013 1.0975 0.0007 0.0032 0.0055 0.0072 0.0156 0.0307 0.0257 0.0761 0.0279 0.0681 0.1395 0.0962 0.0417 0.0829 0.0562 0.0726 0.0809 0.2085 0.2887 0.1582 0.2857 0.1539 0.2322 0.8507 0.1994 0.2765 0.5525 0.4492 2.8174 1.8004 1.3019 4.0731 3.7858 1.0789 0.8864 1.9044 1.0460 0.5958 0.8882 0.8095 1.4120 0.8324 1.1424 1.0140 0.8757 1.2135 1.1191 1.6921 3.1074 1.8397 1.7756 1.7652 1.5788 1.3918 1.5150 1.4827 1.6028 1.4270 1.3548 1.3530 1.3872 1.4166 1.3289 1.3206 1.3572 1.3398 1.3421 1.3633 1.3736 1.3763 1.3894 1.4066 18.6710 5.4899 5.5094 5.3874 5.4087 5.4222 5.4376 5.6457 5.8970 6.0627 6.0860 6.0889 6.1008 6.1126 6.1535 6.1922 6.1985 6.2134 0.0306 0.1643 0.9700 0.5834 0.2361 0.1710 0.0859 0.3371 0.3004 0.9119 2.2207 2.6495 1.2412 1.3937 0.2141 0.0774 0.5252 1.3159 1.7414 2.8580 2.1794 1.2367 0.2005 1.4443 1.7192 7.1991 2.0203 1.4732 129.5673 28.3308 9.9302 52.1690 130.6107 4.3987 7.5582 5.1714 10.8702 1.3357 4.4544 23.9270 60.8847 14.2092 61.4976 8.9786 1.2969 0.1874 5.3568 94.3403 240.3818 1.2268 3.7904 7.7373 8.1392 5.1723 6.6763 4.8477 1.2433 1.8312 3.3624 32.0170 3.2991 28.7038 5.9774 4.4539 3.5378 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