Gaussian 09 GINC-KIMIK2024 CBGUSER 000266006 EM64L-G09RevD.01 4-Mar-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 335.67919999999975 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32587.inp" -scrdir="/scratch/" chk=000266006.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 000266006 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 19 5 9 9 6 8 9 6 10 7 26 11 12 13 14 15 16 17 27 18 28 20 29 21 30 22 31 23 32 19 33 19 34 24 35 24 36 25 37 25 38 39 40 1.7243 1.4329 1.4113 1.2002 1.4972 1.434 1.4131 1.5245 1.4573 1.5157 1.1255 1.4035 1.4026 1.4084 1.4068 1.407 1.4031 1.3965 1.0899 1.3974 1.0929 1.3943 1.0942 1.3976 1.0855 1.3962 1.0886 1.3966 1.0919 1.3978 1.09 1.3965 1.0908 1.3995 1.0909 1.3968 1.0903 1.3992 1.09 1.3986 1.0903 1.0876 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 6 6 8 2 2 6 4 4 4 5 5 7 6 6 11 4 4 13 2 2 3 5 5 15 7 7 17 7 7 18 8 8 20 8 8 21 10 10 22 10 10 23 11 11 19 12 12 19 1 1 17 13 13 24 14 14 24 15 15 25 16 16 25 20 20 21 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 9 9 6 10 10 5 7 26 7 26 26 11 12 12 13 14 14 3 4 4 15 16 16 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 17 18 18 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 111.4346 123.7711 110.2672 125.9084 106.3084 109.1794 114.1626 103.2153 113.1127 109.2575 107.5821 111.9618 111.4553 118.864 120.9309 120.1982 119.5842 119.937 120.4733 120.1858 107.8422 131.972 116.8119 122.1301 120.8305 120.1445 120.6242 119.2311 120.1432 120.0012 119.8522 119.2643 120.9941 119.7414 119.1523 121.6615 119.1818 119.0586 120.6859 120.2304 119.2506 120.1239 120.6206 118.7219 120.7079 120.5701 118.7305 120.5659 120.7033 118.8873 119.0563 122.0562 120.7218 119.3641 119.9141 120.7814 119.3087 119.9098 120.4901 119.6076 119.9018 120.383 119.5966 120.0203 119.6061 120.1376 120.256 119.9841 119.9933 120.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 5 5 8 8 8 9 9 9 6 6 9 9 6 6 8 8 2 2 2 10 10 10 2 2 6 6 4 4 5 5 26 26 6 6 12 12 6 6 11 11 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 38 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 9 9 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 6 10 3 4 5 7 26 5 7 26 13 14 13 14 2 3 2 3 4 7 26 4 7 26 15 16 15 16 11 12 11 12 11 12 17 27 17 27 18 28 18 28 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 19 33 19 33 19 34 19 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 1 18 1 18 1 17 1 17 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 40 7.524 -116.0711 177.9459 -2.106 -173.9001 70.1495 -54.627 8.619 -107.3314 127.8921 -178.8095 2.0378 -1.7274 179.12 -4.4233 175.5164 178.1621 -1.8982 -9.4815 110.3461 -126.8679 110.9449 -129.2275 -6.4415 -177.4422 -2.8832 63.7476 -121.6934 -127.2887 53.6657 119.3839 -59.6617 -3.7133 177.2411 -179.8466 -0.0154 -0.7938 179.0375 179.8648 0.5442 0.8318 -178.4888 -178.8801 1.2854 0.268 -179.5666 178.8743 -1.8978 -0.2708 178.9571 175.0529 -3.1323 0.4186 -177.7666 -174.8198 4.3824 -0.4756 178.7265 0.2358 -179.8581 -179.5978 0.3082 -0.3105 179.9021 179.0111 -0.7763 -0.0408 -179.9974 179.7958 -0.1607 0.0469 179.9167 -179.2004 0.6694 0.0606 -179.6859 178.2543 -1.4922 0.0536 179.9583 -179.1445 0.7601 -179.8527 0.2912 0.2411 -179.615 179.8902 -0.2539 -0.3227 179.5332 -0.1802 179.9881 179.7761 -0.0556 0.1771 -179.9914 -179.6919 0.1396 -0.4774 179.8839 179.2684 -0.3703 0.4195 -179.9419 -179.4848 0.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14599 LenP2D= 45960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.39D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00409 0.00614 0.00679 0.01120 0.01264 0.01489 0.01822 0.01925 0.01995 0.02001 0.02058 0.02075 0.02082 0.02090 0.02095 0.02099 0.02105 0.02108 0.02112 0.02115 0.02121 0.02123 0.02123 0.02126 0.02127 0.02128 0.02131 0.02133 0.02135 0.02145 0.02183 0.02396 0.03620 0.04589 0.05290 0.06406 0.07066 0.12566 0.15462 0.15888 0.15967 0.15993 0.15999 0.16000 0.16000 0.16003 0.16006 0.16010 0.16015 0.16023 0.16039 0.16083 0.17917 0.19904 0.21325 0.21866 0.21995 0.22004 0.22013 0.22184 0.22478 0.23430 0.23567 0.23963 0.24909 0.24982 0.25088 0.25129 0.26742 0.27455 0.29604 0.30476 0.31323 0.31628 0.34280 0.34509 0.34660 0.34711 0.34742 0.34776 0.34787 0.34816 0.34821 0.34888 0.34965 0.35060 0.35204 0.35279 0.35883 0.37870 0.38595 0.40709 0.41078 0.41416 0.41592 0.41769 0.41792 0.41951 0.42465 0.44512 0.45215 0.45325 0.45390 0.45612 0.45752 0.45975 0.46005 0.46153 0.46462 0.46732 0.50581 0.57175 1.00163 RFO step: Lambda=-3.93865282D-08. 1 2 3 0.00157290 0.00000130 0.00000000 0.00000075 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.44144 2.82451 2.73584 2.34818 2.80846 2.70721 2.63484 2.84990 2.74150 2.88595 2.08771 2.67527 2.67161 2.68495 2.68440 2.68473 2.67679 2.66596 2.07313 2.66768 2.06885 2.66495 2.06334 2.66520 2.06707 2.66461 2.07114 2.66854 2.06388 2.66235 2.06649 2.66019 2.06627 2.67134 2.07017 2.66885 2.07003 2.67266 2.07038 2.67014 2.07021 2.06892 2.06894 1.87582 2.14340 1.93586 2.20280 1.80897 1.93230 2.04840 1.78917 1.99066 1.92089 1.95650 1.87722 1.92271 2.06999 2.13149 2.08146 2.11285 2.08274 2.08753 2.11483 1.87368 2.29391 2.06064 2.12530 2.09356 2.11086 2.09710 2.07520 2.10509 2.10160 2.07648 2.08645 2.09533 2.10137 2.09522 2.11244 2.07531 2.09131 2.10495 2.08633 2.08521 2.09016 2.10781 2.06829 2.11193 2.10296 2.07452 2.10710 2.10156 2.07713 2.07991 2.12613 2.11339 2.07483 2.09496 2.10511 2.08045 2.09761 2.10427 2.08170 2.09713 2.11105 2.07749 2.09465 2.07863 2.10280 2.10175 2.08048 2.10035 2.10229 0.44991 -1.76126 2.95193 -0.22722 -2.81811 1.34615 -0.82490 0.37152 -1.74740 2.36473 3.06280 -0.06589 -0.13441 3.02008 -0.09672 3.00201 3.09492 -0.08954 -0.48190 1.66024 -2.50685 1.65397 -2.48708 -0.37098 3.03483 -0.19895 0.96369 -2.27008 -2.74895 0.41666 1.51082 -1.60675 -0.57887 2.58674 -3.11206 0.02083 0.00622 3.13911 3.10929 -0.03969 -0.00813 3.12608 -3.12135 0.02846 0.00732 -3.12606 3.11982 -0.04447 -0.00907 3.10983 3.08509 -0.01929 0.03394 -3.07043 -3.07622 0.06135 -0.02851 3.10905 -0.00069 3.14148 -3.13368 0.00848 0.00448 -3.14052 -3.12984 0.00835 -0.00037 3.14049 3.13297 -0.00935 0.00386 3.13908 -3.11551 0.01970 -0.01614 3.13966 3.08863 -0.03875 0.00535 -3.13499 -3.13217 0.01067 -3.13946 -0.00309 0.00156 3.13794 3.13758 0.00121 -0.00062 -3.13698 -0.00483 3.14140 3.13750 0.00054 0.00307 3.14003 -3.13209 0.00488 -0.00691 -3.13717 3.12035 -0.00991 0.01237 -3.14057 -3.13049 -0.00023 0.00003 -0.00004 0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00004 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00024 -0.00021 -0.00002 0.00002 0.00020 0.00027 -0.00002 0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00005 -0.00002 0.00004 0.00001 0.00002 -0.00001 0.00006 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00006 -0.00008 0.00000 -0.00009 -0.00002 0.00010 0.00002 0.00008 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00003 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00018 0.00010 0.00005 -0.00020 0.00002 -0.00005 -0.00002 -0.00029 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00013 -0.00004 0.00010 0.00011 0.00045 -0.00003 0.00000 0.00000 -0.00006 0.00010 0.00000 0.00007 -0.00007 0.00000 0.00004 -0.00005 0.00002 0.00007 -0.00008 0.00001 0.00037 -0.00032 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00001 0.00011 -0.00012 0.00003 -0.00008 0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00011 -0.00079 0.00006 -0.00001 0.00068 0.00078 0.00078 -0.00021 -0.00012 -0.00012 -0.00106 -0.00117 -0.00002 -0.00013 0.00013 0.00005 -0.00080 -0.00088 0.00018 0.00012 0.00015 0.00067 0.00062 0.00065 -0.00126 -0.00148 -0.00180 -0.00202 -0.00177 -0.00184 -0.00169 -0.00176 -0.00177 -0.00184 -0.00013 -0.00020 -0.00007 -0.00013 0.00014 0.00011 0.00007 0.00004 -0.00002 0.00011 0.00010 0.00022 -0.00006 -0.00007 -0.00018 -0.00018 -0.00027 -0.00023 -0.00004 0.00000 0.00020 0.00033 -0.00001 0.00013 0.00002 -0.00001 0.00008 0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00009 -0.00012 0.00013 0.00004 0.00013 0.00005 0.00006 -0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00010 -0.00010 -0.00004 0.00003 -0.00001 0.00006 0.00004 -0.00003 0.00002 -0.00004 -0.00008 -0.00006 -0.00006 -0.00003 0.00000 -0.00002 0.00009 0.00006 -0.00003 -0.00008 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00003 3.44148 2.82433 2.73594 2.34823 2.80826 2.70724 2.63479 2.84988 2.74121 2.88598 2.08772 2.67527 2.67160 2.68492 2.68440 2.68478 2.67686 2.66595 2.07312 2.66770 2.06885 2.66496 2.06334 2.66520 2.06710 2.66463 2.07113 2.66850 2.06388 2.66238 2.06649 2.66019 2.06627 2.67135 2.07017 2.66886 2.07003 2.67263 2.07038 2.67017 2.07022 2.06892 2.06894 1.87581 2.14335 1.93599 2.20276 1.80907 1.93242 2.04885 1.78914 1.99065 1.92089 1.95644 1.87731 1.92271 2.07006 2.13142 2.08146 2.11289 2.08268 2.08754 2.11489 1.87360 2.29392 2.06101 2.12498 2.09350 2.11084 2.09711 2.07521 2.10510 2.10156 2.07651 2.08643 2.09536 2.10136 2.09522 2.11240 2.07535 2.09132 2.10506 2.08621 2.08525 2.09008 2.10786 2.06832 2.11194 2.10293 2.07451 2.10711 2.10156 2.07711 2.07994 2.12612 2.11340 2.07482 2.09497 2.10510 2.08043 2.09764 2.10431 2.08167 2.09712 2.11106 2.07748 2.09464 2.07863 2.10278 2.10177 2.08045 2.10038 2.10230 0.44980 -1.76205 2.95199 -0.22723 -2.81743 1.34693 -0.82412 0.37130 -1.74752 2.36461 3.06175 -0.06707 -0.13443 3.01994 -0.09659 3.00206 3.09411 -0.09042 -0.48173 1.66036 -2.50670 1.65464 -2.48646 -0.37034 3.03357 -0.20043 0.96189 -2.27211 -2.75072 0.41482 1.50913 -1.60851 -0.58064 2.58490 -3.11219 0.02063 0.00615 3.13898 3.10943 -0.03958 -0.00806 3.12612 -3.12136 0.02857 0.00742 -3.12583 3.11976 -0.04453 -0.00924 3.10965 3.08481 -0.01951 0.03390 -3.07043 -3.07602 0.06168 -0.02852 3.10918 -0.00067 3.14147 -3.13360 0.00853 0.00446 -3.14053 -3.12983 0.00837 -0.00034 3.14049 3.13288 -0.00947 0.00399 3.13912 -3.11538 0.01975 -0.01608 3.13966 3.08866 -0.03880 0.00539 -3.13496 -3.13227 0.01057 -3.13949 -0.00305 0.00156 3.13800 3.13762 0.00118 -0.00059 -3.13702 -0.00491 3.14133 3.13745 0.00051 0.00307 3.14001 -3.13200 0.00494 -0.00694 -3.13725 3.12038 -0.00993 0.01235 -3.14054 -3.13050 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000010 0.006517 0.001573 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.945876e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 25 19 5 9 9 6 8 9 6 10 7 26 11 12 13 14 15 16 17 27 18 28 20 29 21 30 22 31 23 32 19 33 19 34 24 35 24 36 25 37 25 38 39 40 1.8211 1.4947 1.4477 1.2426 1.4862 1.4326 1.3943 1.5081 1.4507 1.5272 1.1048 1.4157 1.4138 1.4208 1.4205 1.4207 1.4165 1.4108 1.0971 1.4117 1.0948 1.4102 1.0919 1.4104 1.0938 1.4101 1.096 1.4121 1.0922 1.4089 1.0935 1.4077 1.0934 1.4136 1.0955 1.4123 1.0954 1.4143 1.0956 1.413 1.0955 1.0948 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 5 6 6 8 2 2 6 4 4 4 5 5 7 6 6 11 4 4 13 2 2 3 5 5 15 7 7 17 7 7 18 8 8 20 8 8 21 10 10 22 10 10 23 11 11 19 12 12 19 1 1 17 13 13 24 14 14 24 15 15 25 16 16 25 20 20 21 22 22 23 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 9 9 6 10 10 5 7 26 7 26 26 11 12 12 13 14 14 3 4 4 15 16 16 17 27 27 18 28 28 20 29 29 21 30 30 22 31 31 23 32 32 19 33 33 19 34 34 17 18 18 24 35 35 24 36 36 25 37 37 25 38 38 21 39 39 23 40 40 107.4766 122.8076 110.9168 126.2112 103.6466 110.7127 117.3648 102.5119 114.0563 110.0588 112.0994 107.5566 110.1632 118.6016 122.1256 119.2587 121.0573 119.3322 119.6064 121.1706 107.3541 131.4312 118.0662 121.7708 119.9522 120.9433 120.1549 118.8999 120.6126 120.4126 118.9734 119.5448 120.0538 120.3998 120.0474 121.0338 118.9063 119.8235 120.6047 119.5377 119.4738 119.7574 120.7684 118.5043 121.0049 120.4908 118.8612 120.7281 120.4104 119.0108 119.1701 121.8184 121.0886 118.8788 120.0326 120.6139 119.201 120.184 120.566 119.2725 120.1564 120.954 119.0312 120.0148 119.0967 120.4813 120.4214 119.2028 120.3414 120.4526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 5 5 8 8 8 9 9 9 6 6 9 9 6 6 8 8 2 2 2 10 10 10 2 2 6 6 4 4 5 5 26 26 6 6 12 12 6 6 11 11 4 4 14 14 4 4 13 13 5 5 16 16 5 5 15 15 7 7 27 27 7 7 28 28 8 8 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 15 15 37 37 16 16 38 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 9 9 6 6 6 6 6 6 8 8 8 8 9 9 9 9 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 11 11 11 11 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 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 6 10 3 4 5 7 26 5 7 26 13 14 13 14 2 3 2 3 4 7 26 4 7 26 15 16 15 16 11 12 11 12 11 12 17 27 17 27 18 28 18 28 20 29 20 29 21 30 21 30 22 31 22 31 23 32 23 32 19 33 19 33 19 34 19 34 24 35 24 35 24 36 24 36 25 37 25 37 25 38 25 38 1 18 1 18 1 17 1 17 21 39 21 39 20 39 20 39 23 40 23 40 22 40 22 25.7779 -100.9128 169.1332 -13.0188 -161.466 77.1289 -47.2633 21.2863 -100.1187 135.489 175.4858 -3.7754 -7.7011 173.0377 -5.5415 172.0024 177.3258 -5.1304 -27.611 95.1248 -143.6321 94.7653 -142.499 -21.2559 173.8829 -11.3989 55.2155 -130.0662 -157.5032 23.8729 86.5637 -92.0603 -33.1668 148.2092 -178.3077 1.1935 0.3565 179.8577 178.1492 -2.2738 -0.466 179.111 -178.84 1.6309 0.4192 -179.1099 178.7525 -2.5477 -0.5195 178.1802 176.7625 -1.105 1.9447 -175.9228 -176.2542 3.515 -1.6336 178.1357 -0.0395 179.9933 -179.5469 0.4859 0.2566 -179.9387 -179.3264 0.4783 -0.0215 179.9368 179.506 -0.5358 0.2214 179.856 -178.5059 1.1287 -0.9246 179.8895 176.9657 -2.2202 0.3067 -179.6219 -179.4602 0.6113 -179.8777 -0.1768 0.0896 179.7905 179.7699 0.0695 -0.0354 -179.7358 -0.2766 179.9887 179.7656 0.0309 0.1757 179.9106 -179.4553 0.2796 -0.3959 -179.7468 178.7828 -0.5681 0.7086 -179.9413 -179.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.321266 0.000000 8.333181 2.345694 0.000000 6.934595 2.290027 2.404381 0.000000 6.844291 1.494665 3.548324 2.335425 0.000000 6.158501 2.360515 3.592130 1.486174 1.508103 0.000000 4.632272 3.226397 4.431876 2.528114 2.517856 1.527178 0.000000 7.330617 3.684910 3.072478 1.432595 3.698993 2.562851 3.311977 0.000000 7.522785 1.447746 1.242601 1.394295 2.372699 2.373257 3.327604 2.521199 0.000000 8.088679 2.423324 4.269069 3.210945 1.450740 2.527914 3.756921 4.401776 3.228600 0.000000 4.100669 4.351520 5.808590 3.795192 3.312792 2.531093 1.415690 4.454288 4.657531 4.288602 0.000000 4.104884 3.552499 4.278357 2.936937 3.407045 2.574342 1.413753 3.557671 3.448599 4.804274 2.441167 0.000000 8.413526 4.393565 2.961696 2.484188 4.768013 3.859898 4.620625 1.420812 2.994831 5.370811 5.833117 4.613816 0.000000 6.955284 4.720026 4.466753 2.462525 4.344421 2.934873 3.345101 1.420524 3.778934 4.993819 4.129657 3.761542 2.455775 0.000000 8.231872 3.744642 5.524752 4.033295 2.462204 3.059266 4.123520 4.997931 4.418963 1.420696 4.228072 5.403665 6.103035 5.226562 0.000000 9.308557 2.744205 4.269433 3.957744 2.505011 3.697453 4.985493 5.115752 3.546791 1.416497 5.650030 5.854689 5.794559 5.938289 2.456490 0.000000 2.791060 5.442921 6.818407 4.963993 4.562053 3.841165 2.459335 5.515005 5.754279 5.612516 1.410767 2.832175 6.830776 5.090150 5.548393 6.944999 0.000000 2.792351 4.820306 5.559930 4.336312 4.629193 3.867983 2.454411 4.813222 4.818196 6.017276 2.824635 1.411676 5.815055 4.793613 6.494799 7.112352 2.461260 0.000000 1.821132 5.612132 6.689126 5.155471 5.078949 4.337482 2.811141 5.640217 5.794563 6.334652 2.423256 2.427532 6.800172 5.352322 6.533159 7.564881 1.408857 1.407712 0.000000 9.068846 5.791186 4.306561 3.764909 6.060829 5.007485 5.634415 2.446119 4.402796 6.602929 6.720218 5.590506 1.410232 2.818024 7.178166 7.057006 7.624156 6.641580 7.568825 0.000000 7.750170 6.043280 5.447022 3.754916 5.738846 4.344077 4.658770 2.452209 4.968442 6.304481 5.325653 4.920837 2.828711 1.410362 6.457278 7.176034 6.130707 5.779973 6.315035 2.436092 0.000000 9.557644 4.870227 6.521019 5.226866 3.758666 4.411389 5.524868 6.083400 5.527307 2.449323 5.555035 6.809631 7.064405 6.296219 1.410053 2.829490 6.841769 7.901428 7.893595 8.066784 7.409932 0.000000 10.492158 4.155213 5.507897 5.170927 3.784845 4.872751 6.190197 6.182821 4.864669 2.443142 6.692788 7.170577 6.805357 6.897267 2.820840 1.412128 8.007415 8.412875 8.760211 7.964279 8.043304 2.438611 0.000000 8.782291 6.504432 5.394376 4.273199 6.481537 5.217046 5.665800 2.840891 5.231415 7.015923 6.521779 5.734989 2.458824 2.452016 7.344053 7.676286 7.335892 6.640829 7.370538 1.413613 1.412292 8.231515 8.531446 0.000000 10.617067 5.045161 6.522891 5.714769 4.284532 5.172479 6.427394 6.612812 5.721114 2.835935 6.666632 7.591948 7.384809 7.061351 2.452916 2.458290 7.976786 8.769996 8.917313 8.433005 8.154319 1.414310 1.412979 8.790262 0.000000 6.610919 3.239838 4.389595 2.134361 2.121328 1.104767 2.171614 2.794149 3.206873 2.555571 2.673619 3.419681 4.138106 2.776444 2.585332 3.821260 4.063201 4.591340 4.822651 5.111001 4.100003 3.840752 4.755715 5.110521 4.774857 0.000000 4.956607 4.649603 6.263752 4.131828 3.354637 2.726333 2.183588 4.790403 5.047789 3.977542 1.097052 3.438708 6.207577 4.375611 3.574370 5.388561 2.165576 3.921646 3.415064 7.072312 5.551337 4.789730 6.250620 6.809340 6.016151 2.467943 0.000000 4.957642 3.233744 3.432564 2.605549 3.530355 2.802266 2.182723 3.180044 2.840484 4.927710 3.438564 1.094786 3.973765 3.728081 5.748820 5.777096 3.926859 2.165331 3.416264 5.014343 4.827892 7.120764 7.144305 5.390268 7.737023 3.769163 4.351717 0.000000 8.895801 4.118635 2.233770 2.721543 4.808036 4.203703 5.049214 2.182830 2.682712 5.384201 6.363856 4.940597 1.091870 3.446528 6.316529 5.570056 7.377528 6.180777 7.275692 2.176992 3.920542 7.237038 6.604026 3.447175 7.371076 4.644037 6.769235 4.139504 0.000000 6.269739 4.734618 4.995602 2.704684 4.055047 2.575441 2.745160 2.194660 4.093043 4.720514 3.233045 3.431654 3.454800 1.093847 4.744501 5.855924 4.199751 4.355190 4.659086 3.911449 2.162651 5.869062 6.795050 3.433340 6.809621 2.231722 3.393654 3.716358 4.362326 0.000000 7.455531 4.141355 5.933936 4.097590 2.682556 2.869207 3.624834 4.956949 4.739833 2.192043 3.428442 5.002024 6.211680 4.920621 1.096001 3.452523 4.703368 5.956426 5.811511 7.204579 6.137722 2.170999 3.915845 7.186282 3.440669 2.230778 2.620529 5.529551 6.579998 4.241554 0.000000 9.432358 2.354344 3.628280 3.933102 2.738115 3.963351 5.187029 5.130959 3.152760 2.175992 6.045536 5.817138 5.625444 6.157335 3.444534 1.092156 7.277727 7.085948 7.709802 6.950644 7.385933 3.921565 2.182856 7.740949 3.449669 4.339400 5.967433 5.561774 5.211108 6.208610 4.354085 0.000000 2.920254 6.367686 7.855975 5.930141 5.360028 4.715724 3.453946 6.450165 6.756542 6.256612 2.185280 3.925679 7.796610 5.897135 5.983423 7.618043 1.093540 3.448915 2.178108 8.533871 6.860450 7.170311 8.571203 8.137003 8.390223 4.767264 2.504367 5.020318 8.387761 4.922126 5.039112 8.047055 0.000000 2.921405 5.410361 5.849349 4.986211 5.461451 4.754736 3.448009 5.367227 5.308587 6.889706 3.918022 2.183074 6.173089 5.440584 7.479189 7.886845 3.448428 1.093423 2.176122 6.933539 6.299675 8.888962 9.232456 7.003784 9.688584 5.550001 5.015012 2.500771 6.457971 5.155069 6.999118 7.739804 4.346405 0.000000 9.982324 6.489409 4.712385 4.644083 6.920343 5.976092 6.631523 3.433452 5.058048 7.420928 7.767612 6.490970 2.163583 3.913481 8.072931 7.723624 8.654459 7.520260 8.523986 1.095489 3.432001 8.899226 8.590577 2.179110 9.143260 6.126732 8.140886 5.808447 2.491905 5.006900 8.180348 7.519398 9.585045 7.712143 0.000000 7.747213 6.884849 6.482038 4.627701 6.410216 4.962776 5.102315 3.439840 5.917082 6.941797 5.508488 5.434416 3.924072 2.167145 6.902155 7.916233 6.182164 6.116287 6.446386 3.433137 1.095413 7.815126 8.721083 2.179481 8.681473 4.573859 5.657604 5.515324 5.015887 2.473602 6.444204 8.225229 6.773860 6.667056 4.344059 0.000000 9.861858 5.852160 7.499475 6.010824 4.628221 5.095581 6.077793 6.747598 6.465500 3.438481 5.885649 7.433649 7.783857 6.757233 2.167796 3.924993 7.100209 8.437109 8.271423 8.681909 7.783311 1.095598 3.434990 8.692722 2.181157 4.369058 4.978673 7.851161 8.062518 6.229079 2.486362 5.017001 7.279007 9.469764 9.548722 8.050380 0.000000 11.432545 4.770652 5.874080 5.921930 4.667316 5.795834 7.130095 6.903207 5.433081 3.431325 7.713124 8.016559 7.356581 7.728851 3.916311 2.166962 9.016183 9.278060 9.704317 8.506252 8.828411 3.434227 1.095511 9.188286 2.178366 5.752203 7.317402 7.889559 7.023537 7.723718 5.011169 2.502573 9.608479 10.039979 9.025199 9.561328 4.345230 0.000000 9.511666 7.595132 6.401299 5.368001 7.565621 6.284015 6.675503 3.935715 6.306360 8.064501 7.456612 6.708457 3.449975 3.444572 8.331167 8.709426 8.195051 7.515808 8.205186 2.183361 2.181532 9.160884 9.508354 1.094825 9.721269 6.122818 7.727581 6.377076 4.350566 4.334876 8.148203 8.784773 8.945557 7.821366 2.517260 2.517420 9.563167 10.143805 0.000000 11.632110 6.108388 7.498094 6.750974 5.379206 6.238235 7.491087 7.577076 6.755186 3.930766 7.669067 8.676537 8.290018 7.985432 3.444903 3.449917 8.963918 9.845667 9.952031 9.273716 9.005139 2.182505 2.182493 9.610424 1.094836 5.777386 6.955126 8.825812 8.269638 7.743367 4.343189 4.354807 9.315872 10.774530 9.943279 9.493991 2.517773 2.515874 10.494616 0.000000 0.2272304 0.1467839 0.1082610 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= 271 271 273 273 273 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14577 LenP2D= 45778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.12D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 274 274 274 274 274 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.18428168666 -1488.99519448369 0.189087202974 -1489.47041867966 -0.475224195971 -1489.49654893430 -0.026130254641 -1489.61931763085 -0.122768696544 -1489.64809578567 -0.028778154821 -1489.65050611448 -0.002410328816 -1489.65074157997 -0.000235465485 -1489.65078806420 -0.000046484230 -1489.65092615755 -0.000138093354 -1489.65092472189 0.000001435664 -1489.65092756137 -0.000002839480 -1489.65092800178 -0.000000440409 -1489.65092818679 -0.000000185012 -1489.65092819100 -0.000000004209 -1489.65092819154 -0.000000000540 -1489.65092819155 -0.000000000013 -1489.65092819157 -0.000000000015 -1489.65092819 18 1.484375761860e+03 -7.867986547759e+03 2.704945215014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.20520448e-01 9.80196911e-02 -1.67935371e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017935982 0.041827328 0.001919166 0.003939255 -0.004598505 0.027028412 -0.023511129 -0.041873860 0.047113726 0.012724496 0.003467704 0.006117788 0.007975986 -0.001757572 -0.031143002 -0.009523461 0.000582286 -0.000206770 0.000125105 -0.008651077 -0.010843354 0.016848727 0.004118435 0.008095864 0.006536570 0.030766637 -0.051048766 -0.006684846 0.007760013 0.005565303 0.000970773 -0.001836117 -0.001188359 0.000817580 -0.004431315 0.006608309 0.002916627 -0.005174185 0.010719801 0.002851786 0.002554060 -0.002144188 -0.003467746 0.003422584 -0.001095586 -0.004798605 -0.004567874 0.010794440 0.000359517 0.003025075 -0.006853946 0.000664787 -0.003106322 0.008844416 0.008637647 -0.019947643 -0.003612743 -0.005827868 -0.006231706 0.003656782 -0.002819911 0.004174733 -0.009230880 0.001139996 0.004645177 -0.009270199 0.005319344 -0.006921615 0.001332486 -0.009833092 -0.004079310 -0.003322748 0.010738770 -0.004060551 -0.005194176 0.002049282 0.004360606 0.011222598 0.001391797 -0.002749404 -0.004098594 -0.000274415 -0.000252936 0.001563830 0.000523903 0.001683583 -0.002161245 0.002523597 0.003057822 -0.001772793 -0.002284367 0.004202343 -0.000272363 -0.000126890 0.000572338 0.000383873 -0.000782358 0.002280485 -0.001669277 -0.000779034 0.001551820 0.001356997 -0.001273359 -0.002114541 0.001760705 -0.001146595 0.001437580 -0.003099460 0.001036758 0.002105704 -0.003042872 0.001523751 -0.002816922 0.001200561 -0.004503329 -0.001452293 -0.002038481 0.003956934 -0.000972569 -0.001975256 0.051048766 0.011201062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1489.66749207481 -1489.66753857919 -0.000046504380 -1489.66753850519 0.000000073994 -1489.66753875099 -0.000000245798 -1489.66753880497 -0.000000053981 -1489.66753881309 -0.000000008116 -1489.66753881365 -0.000000000559 -1489.66753881364 0.000000000011 -1489.66753881366 -0.000000000019 -1489.66753881 9 1.483312455294e+03 -7.826622039990e+03 2.684833044283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.713848 -18.842587 -18.776272 -14.089320 -14.078959 -10.066189 -10.018035 -9.983641 -9.974026 -9.962202 -9.944570 -9.938972 -9.938190 -9.936190 -9.934974 -9.923439 -9.922527 -9.921137 -9.920225 -9.918388 -9.916864 -9.915337 -9.914884 -9.914052 -9.912518 -9.192855 -7.018647 -7.004919 -7.004474 -1.053960 -0.976299 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57.381988 57.383355 80.069658 80.068439 105.845693 105.840392 561.918448 1.483312455294D+03 PT9428.500S Sun Mar 4 13:39:35 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.002217 -0.224285 -0.190327 -0.328646 -0.115066 -0.435482 0.683198 0.435055 0.234965 0.387561 -0.460355 -0.334913 -0.365586 -0.335920 -0.390453 -0.366211 -0.213282 -0.217824 -0.161962 -0.228564 -0.239970 -0.212620 -0.209646 -0.249823 -0.250307 0.294349 0.245175 0.255895 0.297469 0.250077 0.249992 0.276366 0.257246 0.258687 0.234415 0.230967 0.231905 0.234945 0.235890 0.234871 0.00000 -10.06619 -10.01804 -9.98364 -9.97403 -9.96220 -9.94457 -9.93897 -9.93819 -9.93619 -9.93497 -9.92344 -9.92253 -9.92114 -9.92022 -9.91839 -9.91686 -9.91534 -9.91488 -9.91405 -9.91252 -9.19285 -7.01865 -7.00492 -7.00447 -1.05396 -0.97630 -0.90746 -0.83996 -0.82518 -0.79174 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74384 1.22402 0.97463 1.01033 1.08905 0.92773 1.79921 1.78529 1.80298 0.22788 0.22866 0.22737 0.87505 0.70121 0.92540 0.90648 0.62753 0.96665 1.13268 0.85888 0.97694 0.94171 1.14222 1.18828 0.99520 0.33113 0.36842 0.28344 1.13254 0.85913 0.97890 0.85241 1.21660 1.06092 1.10000 0.40789 0.32174 0.28800 1.15911 0.83105 0.81055 0.75225 1.03902 1.05738 1.00681 0.24562 0.26244 0.14786 1.15974 0.83026 0.86531 0.86063 0.95341 1.17158 0.76160 0.08097 0.36449 0.04380 1.17440 0.81382 0.73409 0.73562 0.77870 0.85446 0.93534 0.05707 0.07137 0.23766 1.17436 0.81393 0.75521 0.36159 0.83923 0.87650 0.88365 0.02043 -0.15764 -0.18945 1.17439 0.81411 0.76613 0.29982 0.80092 0.87863 0.89443 -0.00939 -0.02912 -0.02882 1.17448 0.81418 0.79624 0.15782 0.80994 0.81110 0.85767 0.12580 0.09749 0.12994 1.17441 0.81397 0.76956 0.33567 0.83468 0.83413 0.90129 0.02387 -0.00465 -0.07841 1.17438 0.81402 0.75205 0.56168 0.82765 0.90135 0.88661 0.21547 0.06681 0.20056 1.17437 0.81400 0.75301 0.56899 0.81779 0.91814 0.88037 0.14750 0.10234 0.17314 1.17434 0.81408 0.74989 0.56553 0.87450 0.84563 0.90993 0.11142 0.12693 0.19768 1.17433 0.81410 0.75017 0.53229 0.88043 0.88528 0.86758 0.11902 0.17834 0.13485 1.17433 0.81411 0.74859 0.52750 0.87211 0.86851 0.88997 0.18160 0.20996 0.08619 1.17434 0.81410 0.74962 0.55991 0.85466 0.82860 0.94448 0.08832 0.15843 0.19459 1.17438 0.81408 0.75292 0.53051 0.81771 0.92113 0.87929 0.11685 0.10832 0.09587 1.17438 0.81406 0.75339 0.53208 0.83856 0.89271 0.88630 0.20839 -0.01334 0.13090 1.17452 0.81398 0.75209 0.65447 0.83760 0.77573 0.91574 0.14552 -0.01472 0.05904 1.17442 0.81411 0.75626 0.53600 0.86192 0.86880 0.87142 0.08907 0.17861 0.06666 1.17441 0.81411 0.75474 0.53963 0.86142 0.85718 0.88605 0.09709 0.08429 0.16913 1.17442 0.81414 0.75588 0.52474 0.84409 0.83312 0.92465 0.07497 0.11291 0.15255 1.17443 0.81412 0.75680 0.52660 0.85163 0.84030 0.90794 0.13438 0.19931 -0.00197 1.17440 0.81417 0.75463 0.53417 0.88121 0.85713 0.86961 0.17887 0.10774 0.07523 1.17440 0.81419 0.75375 0.53381 0.86672 0.84028 0.90224 0.18073 0.14888 0.03779 0.51151 0.21055 0.51517 0.25673 0.51344 0.23285 0.50769 0.19723 0.51794 0.23528 0.51645 0.26345 0.51051 0.21336 0.51110 0.23096 0.51069 0.22855 0.51519 0.25292 0.51561 0.25503 0.51576 0.25602 0.51529 0.25319 0.51523 0.25111 0.51527 0.25187 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043325 -0.218898 -0.218127 -0.312090 -0.091792 -0.392537 0.622196 0.438915 0.225340 0.395495 -0.400569 -0.349658 -0.369918 -0.336397 -0.372861 -0.367046 -0.211069 -0.217432 -0.113964 -0.217265 -0.238063 -0.211476 -0.203546 -0.247173 -0.252791 0.277942 0.228094 0.253702 0.295082 0.246778 0.220098 0.276131 0.257944 0.260759 0.231897 0.229368 0.228215 0.231521 0.233660 0.232857 0.00000 -2.30444635e-01 -2.35446015e-01 -1.85787756e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5857 -0.5984 -4.7223 4.7959 -142.7810 -157.4332 -150.5570 1.4882 -5.4537 -2.0269 7.4761 -7.1761 -0.2999 1.4882 -5.4537 -2.0269 49.9348 -229.4088 -50.8069 27.0484 -134.3973 -26.6926 13.1806 -24.3314 -12.6196 -12.9522 -5647.8559 -6708.7548 -1507.7575 618.9133 204.9740 889.7491 -250.4175 165.0531 -67.2721 -1910.3735 -1085.1502 -1301.5682 16.6286 43.5039 202.7723 0 -1489.6675388 5.125E-9 2.119E-5 5.5582659,-5.3352916,-0.2229742,1.1064376,-4.0547048,-1.5069855 C01 [X(C20H15Cl1N2O2)] -0.2304446 -0.235446 -1.8578776 @ -0.000005802 0.000027090 0.000010793 -0.000001824 0.000010788 -0.000048939 -0.000018945 -0.000018442 0.000010644 0.000048050 0.000079212 0.000005666 0.000070967 -0.000081113 0.000033397 -0.000081420 -0.000036863 0.000007117 0.000019695 0.000007950 -0.000015596 -0.000020623 -0.000037616 -0.000016226 -0.000004932 -0.000011241 -0.000009216 -0.000065229 0.000053371 0.000040665 0.000005767 -0.000006866 0.000013688 -0.000004039 -0.000003508 0.000008426 0.000012442 0.000009797 -0.000016449 0.000000756 0.000012451 -0.000002370 0.000017566 -0.000012979 -0.000025078 0.000012230 -0.000006545 0.000008361 -0.000002874 0.000018053 0.000008263 -0.000008706 0.000005974 0.000010527 0.000022123 -0.000042609 -0.000001790 -0.000010209 0.000003474 -0.000017981 0.000004641 0.000002564 -0.000012338 0.000001451 0.000005549 0.000014486 -0.000008475 0.000002164 0.000007085 0.000000092 0.000005251 -0.000009863 0.000005006 -0.000000665 0.000001608 0.000000501 0.000002510 -0.000005816 0.000003316 0.000004063 0.000008137 0.000000971 -0.000007992 -0.000002972 -0.000009189 -0.000002182 -0.000007035 0.000006239 0.000009502 -0.000001373 0.000009992 0.000001756 0.000009384 -0.000010392 -0.000006206 0.000003990 0.000004754 0.000002073 0.000012750 -0.000000034 -0.000002366 -0.000000129 -0.000003779 0.000001880 -0.000016967 0.000005774 0.000009842 -0.000008115 0.000006084 0.000002208 0.000007780 -0.000003237 -0.000004770 0.000003779 0.000001894 0.000005796 -0.000015292 -0.000000600 -0.000001357 0.000006999 335.67919999999975 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000266006 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 335.67919999999975 0 1 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1091.inp" -scrdir="/scratch/" chk=000266006-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 000266006 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000198 0.000048 0.082170 0.027233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.313847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.8089970731 288 672 288 91 91 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.321266 0.000000 8.333181 2.345693 0.000000 6.934595 2.290026 2.404381 0.000000 6.844292 1.494664 3.548323 2.335425 0.000000 6.158501 2.360515 3.592130 1.486174 1.508103 0.000000 4.632272 3.226397 4.431876 2.528114 2.517856 1.527177 0.000000 7.330618 3.684910 3.072478 1.432595 3.698993 2.562852 3.311977 0.000000 7.522786 1.447746 1.242601 1.394296 2.372699 2.373257 3.327604 2.521199 0.000000 8.088680 2.423325 4.269069 3.210945 1.450741 2.527915 3.756921 4.401777 3.228600 0.000000 4.100668 4.351520 5.808589 3.795192 3.312793 2.531093 1.415690 4.454288 4.657531 4.288603 0.000000 4.104884 3.552498 4.278357 2.936936 3.407044 2.574342 1.413753 3.557672 3.448599 4.804274 2.441166 0.000000 8.413526 4.393565 2.961696 2.484188 4.768012 3.859898 4.620625 1.420811 2.994831 5.370811 5.833117 4.613816 0.000000 6.955285 4.720026 4.466753 2.462525 4.344421 2.934873 3.345101 1.420524 3.778934 4.993819 4.129658 3.761543 2.455775 0.000000 8.231872 3.744642 5.524752 4.033295 2.462204 3.059266 4.123520 4.997931 4.418963 1.420696 4.228073 5.403665 6.103035 5.226562 0.000000 9.308557 2.744206 4.269433 3.957744 2.505011 3.697454 4.985493 5.115753 3.546791 1.416497 5.650030 5.854689 5.794559 5.938290 2.456490 0.000000 2.791060 5.442921 6.818406 4.963993 4.562053 3.841165 2.459335 5.515005 5.754279 5.612516 1.410766 2.832175 6.830776 5.090151 5.548392 6.944999 0.000000 2.792351 4.820305 5.559929 4.336312 4.629193 3.867982 2.454410 4.813222 4.818196 6.017276 2.824634 1.411675 5.815054 4.793613 6.494799 7.112352 2.461261 0.000000 1.821132 5.612131 6.689126 5.155471 5.078949 4.337481 2.811142 5.640217 5.794564 6.334653 2.423256 2.427532 6.800172 5.352322 6.533160 7.564881 1.408858 1.407712 0.000000 9.068846 5.791185 4.306561 3.764909 6.060829 5.007485 5.634415 2.446119 4.402796 6.602929 6.720218 5.590506 1.410232 2.818024 7.178165 7.057007 7.624156 6.641580 7.568825 0.000000 7.750170 6.043280 5.447023 3.754916 5.738847 4.344077 4.658770 2.452209 4.968443 6.304481 5.325653 4.920837 2.828711 1.410362 6.457278 7.176035 6.130707 5.779974 6.315035 2.436092 0.000000 9.557644 4.870227 6.521018 5.226866 3.758666 4.411390 5.524868 6.083401 5.527307 2.449323 5.555036 6.809630 7.064405 6.296219 1.410053 2.829490 6.841769 7.901428 7.893595 8.066784 7.409932 0.000000 10.492158 4.155214 5.507897 5.170927 3.784845 4.872752 6.190197 6.182822 4.864669 2.443142 6.692788 7.170577 6.805357 6.897267 2.820840 1.412128 8.007415 8.412875 8.760212 7.964280 8.043304 2.438611 0.000000 8.782292 6.504432 5.394377 4.273199 6.481537 5.217047 5.665800 2.840891 5.231415 7.015923 6.521779 5.734989 2.458825 2.452017 7.344054 7.676287 7.335892 6.640829 7.370539 1.413613 1.412292 8.231516 8.531447 0.000000 10.617068 5.045162 6.522891 5.714770 4.284532 5.172480 6.427395 6.612813 5.721114 2.835935 6.666633 7.591948 7.384809 7.061351 2.452917 2.458290 7.976786 8.769996 8.917314 8.433005 8.154320 1.414310 1.412980 8.790263 0.000000 6.610920 3.239837 4.389595 2.134361 2.121329 1.104767 2.171614 2.794150 3.206873 2.555571 2.673619 3.419681 4.138106 2.776444 2.585332 3.821260 4.063200 4.591340 4.822651 5.111001 4.100004 3.840752 4.755715 5.110522 4.774857 0.000000 4.956607 4.649603 6.263752 4.131828 3.354639 2.726334 2.183589 4.790404 5.047790 3.977542 1.097053 3.438708 6.207577 4.375611 3.574370 5.388562 2.165576 3.921646 3.415065 7.072312 5.551338 4.789730 6.250620 6.809341 6.016152 2.467943 0.000000 4.957642 3.233743 3.432564 2.605549 3.530355 2.802266 2.182722 3.180044 2.840485 4.927711 3.438563 1.094786 3.973765 3.728081 5.748820 5.777096 3.926860 2.165331 3.416264 5.014343 4.827892 7.120764 7.144305 5.390268 7.737024 3.769163 4.351718 0.000000 8.895802 4.118635 2.233770 2.721543 4.808035 4.203703 5.049213 2.182830 2.682711 5.384201 6.363856 4.940597 1.091870 3.446528 6.316529 5.570056 7.377528 6.180776 7.275692 2.176993 3.920543 7.237038 6.604026 3.447175 7.371077 4.644037 6.769236 4.139504 0.000000 6.269738 4.734618 4.995602 2.704684 4.055047 2.575441 2.745160 2.194660 4.093043 4.720514 3.233045 3.431654 3.454800 1.093847 4.744501 5.855924 4.199751 4.355190 4.659086 3.911449 2.162651 5.869062 6.795051 3.433340 6.809622 2.231723 3.393654 3.716357 4.362326 0.000000 7.455531 4.141355 5.933935 4.097590 2.682557 2.869207 3.624834 4.956950 4.739833 2.192043 3.428442 5.002024 6.211679 4.920621 1.096001 3.452524 4.703368 5.956425 5.811511 7.204579 6.137722 2.171000 3.915846 7.186282 3.440670 2.230778 2.620529 5.529550 6.579998 4.241554 0.000000 9.432358 2.354344 3.628280 3.933102 2.738115 3.963351 5.187029 5.130959 3.152759 2.175992 6.045536 5.817138 5.625444 6.157334 3.444534 1.092156 7.277727 7.085948 7.709802 6.950644 7.385933 3.921564 2.182856 7.740949 3.449669 4.339399 5.967433 5.561774 5.211108 6.208610 4.354085 0.000000 2.920254 6.367686 7.855974 5.930141 5.360029 4.715724 3.453946 6.450166 6.756542 6.256613 2.185280 3.925679 7.796610 5.897135 5.983423 7.618044 1.093540 3.448915 2.178108 8.533871 6.860450 7.170312 8.571203 8.137004 8.390224 4.767264 2.504367 5.020318 8.387761 4.922126 5.039112 8.047055 0.000000 2.921405 5.410360 5.849349 4.986211 5.461451 4.754735 3.448009 5.367227 5.308587 6.889706 3.918022 2.183074 6.173089 5.440584 7.479189 7.886845 3.448428 1.093423 2.176122 6.933539 6.299675 8.888962 9.232456 7.003784 9.688584 5.550001 5.015012 2.500771 6.457970 5.155069 6.999118 7.739804 4.346405 0.000000 9.982324 6.489409 4.712385 4.644084 6.920343 5.976092 6.631523 3.433452 5.058048 7.420928 7.767612 6.490971 2.163583 3.913481 8.072931 7.723624 8.654459 7.520260 8.523986 1.095489 3.432001 8.899226 8.590578 2.179110 9.143260 6.126732 8.140886 5.808447 2.491906 5.006901 8.180348 7.519398 9.585046 7.712144 0.000000 7.747214 6.884848 6.482038 4.627700 6.410216 4.962776 5.102315 3.439840 5.917082 6.941797 5.508488 5.434417 3.924072 2.167145 6.902154 7.916233 6.182164 6.116287 6.446387 3.433138 1.095413 7.815126 8.721083 2.179482 8.681473 4.573860 5.657604 5.515324 5.015888 2.473602 6.444204 8.225229 6.773861 6.667057 4.344060 0.000000 9.861859 5.852160 7.499474 6.010824 4.628221 5.095581 6.077793 6.747598 6.465499 3.438480 5.885649 7.433649 7.783857 6.757233 2.167796 3.924993 7.100209 8.437109 8.271423 8.681908 7.783312 1.095599 3.434990 8.692723 2.181157 4.369058 4.978673 7.851161 8.062518 6.229079 2.486362 5.017000 7.279007 9.469763 9.548722 8.050380 0.000000 11.432545 4.770652 5.874079 5.921931 4.667316 5.795834 7.130095 6.903207 5.433081 3.431325 7.713125 8.016558 7.356581 7.728851 3.916311 2.166962 9.016183 9.278060 9.704317 8.506252 8.828412 3.434227 1.095510 9.188287 2.178366 5.752203 7.317402 7.889559 7.023537 7.723718 5.011169 2.502573 9.608479 10.039978 9.025199 9.561328 4.345229 0.000000 9.511666 7.595131 6.401299 5.368000 7.565621 6.284014 6.675503 3.935715 6.306361 8.064501 7.456612 6.708457 3.449975 3.444572 8.331166 8.709426 8.195051 7.515808 8.205186 2.183362 2.181531 9.160884 9.508354 1.094825 9.721269 6.122818 7.727582 6.377076 4.350567 4.334876 8.148203 8.784773 8.945558 7.821366 2.517260 2.517420 9.563167 10.143805 0.000000 11.632110 6.108388 7.498094 6.750975 5.379206 6.238236 7.491088 7.577076 6.755186 3.930766 7.669068 8.676537 8.290019 7.985432 3.444904 3.449917 8.963918 9.845667 9.952032 9.273716 9.005140 2.182505 2.182493 9.610425 1.094835 5.777386 6.955126 8.825812 8.269638 7.743368 4.343190 4.354807 9.315872 10.774530 9.943279 9.493991 2.517774 2.515874 10.494616 0.000000 C20H15ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 335.67919999999975 AuxInfo=1/0/N:24,25,20,21,22,23,13,14,15,16,11,12,17,18,7,19,8,10,6,9,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,24.1/rA:40ClOO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s6;s4;s2s3s4;s5;s7;s7;s8;s8;s10;s10;s11;s12;s1s17s18;s13;s14;s15;s16;s20s21;s22s23;s6;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2272304 0.1467839 0.1082610 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= 17020 NPrTT= 87305 LenC2= 14577 LenP2D= 45778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.12D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1489.22046305545 -1488.88217209933 0.338290956116 -1489.44066894916 -0.558496849828 -1489.54730239619 -0.106633447025 -1489.63993067435 -0.092628278167 -1489.66440959321 -0.024478918857 -1489.66699892071 -0.002589327501 -1489.66719007443 -0.000191153717 -1489.66724962160 -0.000059547177 -1489.66743203167 -0.000182410069 -1489.66742905667 0.000002975005 -1489.66743319502 -0.000004138357 -1489.66743312020 0.000000074825 -1489.66743328307 -0.000000162871 -1489.66743329338 -0.000000010314 -1489.66743329411 -0.000000000722 -1489.66743329410 0.000000000002 -1489.66743329418 -0.000000000080 -1489.66743329 18 1.483313024811e+03 -7.826622851973e+03 2.684833396795e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047184. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 4.99D+02 9.45D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.04D+02 1.97D+00. 120 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 6.34D-01 1.06D-01. 120 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 6.22D-04 3.51D-03. 102 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 1.33D-07 2.85D-05. 21 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 1.68D-11 2.99D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 4.20D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 606 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.405 6.079 235.099 -11.358 23.121 208.121 484.818 -5.213 401.468 -47.037 80.801 474.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5218.800S Sun Mar 4 14:01:34 2018 -100.71385 -18.84257 -18.77627 -14.08931 -14.07896 -10.06617 -10.01803 -9.98364 -9.97402 -9.96219 -9.94457 -9.93897 -9.93819 -9.93619 -9.93497 -9.92344 -9.92252 -9.92113 -9.92022 -9.91838 -9.91686 -9.91533 -9.91488 -9.91404 -9.91251 -9.19286 -7.01865 -7.00492 -7.00448 -1.05395 -0.97629 -0.90746 -0.83995 -0.82518 -0.79173 -0.78179 -0.77233 -0.71973 -0.70851 -0.69824 -0.68961 -0.68839 -0.67524 -0.63565 -0.60674 -0.58594 -0.57003 -0.56636 -0.55869 -0.54714 -0.53167 -0.51011 -0.50311 -0.48584 -0.47231 -0.45499 -0.44877 -0.44024 -0.43246 -0.42946 -0.41698 -0.41266 -0.40502 -0.40188 -0.39964 -0.39693 -0.39362 -0.38665 -0.38486 -0.37242 -0.36126 -0.35429 -0.35121 -0.34006 -0.33717 -0.33130 -0.32851 -0.31884 -0.31370 -0.30416 -0.30177 -0.28475 -0.27910 -0.26738 -0.25632 -0.25152 -0.24070 -0.23811 -0.23509 -0.21402 -0.20060 -0.07263 -0.06896 -0.06119 -0.05085 -0.05007 -0.04372 -0.03272 -0.02513 -0.01324 0.04649 0.05491 0.06618 0.07713 0.08122 0.08579 0.08913 0.09456 0.09803 0.11349 0.12088 0.12418 0.12602 0.13051 0.13299 0.13417 0.13964 0.15063 0.15205 0.15512 0.16191 0.17579 0.18464 0.18870 0.19308 0.19820 0.20355 0.21452 0.21933 0.23124 0.24112 0.24256 0.25023 0.25304 0.25995 0.26133 0.26887 0.27189 0.27655 0.27979 0.28628 0.28787 0.30094 0.30394 0.30870 0.31773 0.32553 0.32686 0.33137 0.33449 0.33745 0.34150 0.34749 0.34891 0.35133 0.35534 0.35790 0.36517 0.36966 0.37063 0.37711 0.37804 0.38318 0.38957 0.39369 0.39663 0.39933 0.40095 0.40348 0.40807 0.41162 0.41559 0.42091 0.43085 0.43546 0.44013 0.44567 0.45843 0.46689 0.47573 0.47635 0.49211 0.49930 0.51018 0.51620 0.51897 0.53194 0.55242 0.57083 0.57559 0.58948 0.59233 0.59824 0.60822 0.60993 0.61845 0.62224 0.62814 0.63603 0.64652 0.64843 0.65838 0.67543 0.68105 0.68857 0.69588 0.70473 0.71269 0.72509 0.73970 0.74648 0.76206 0.78312 0.80119 0.82641 0.85793 0.87048 0.88162 0.88395 0.89045 0.89602 0.90255 0.91387 0.92844 0.93953 0.96212 0.97403 0.97759 0.98279 0.98772 0.99092 1.00491 1.02066 1.02782 1.03851 1.05791 1.07587 1.09054 1.10361 1.12672 1.13113 1.15003 1.18219 1.20785 1.21559 1.23735 1.27815 1.29616 1.31751 1.33091 1.35045 1.40314 1.45478 1.46948 1.49922 1.53733 1.56076 1.67742 1.74392 5.86471 5.89627 5.89987 8.79527 22.25249 22.29123 22.31948 22.39120 22.49284 22.54097 22.54210 22.54658 22.54858 22.55213 22.58945 22.62140 22.62826 22.64733 22.66582 22.67376 22.68567 22.75521 22.76377 22.76732 31.48757 31.54592 41.48656 41.53342 217.69675 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.043303 -0.219041 -0.218283 -0.312422 -0.091870 -0.392316 0.622146 0.439213 0.225809 0.395748 -0.400563 -0.349632 -0.370134 -0.336364 -0.372730 -0.367327 -0.211047 -0.217470 -0.114013 -0.217291 -0.237973 -0.211584 -0.203539 -0.247180 -0.252782 0.277948 0.228102 0.253663 0.295121 0.246717 0.220054 0.276163 0.257939 0.260752 0.231886 0.229331 0.228251 0.231521 0.233652 0.232851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C C C C C C C C C C C C -0.043303 -0.219041 -0.218283 -0.312422 -0.091870 -0.114368 0.622146 0.439213 0.225809 0.395748 -0.172461 -0.095969 -0.075013 -0.089647 -0.152676 -0.091164 0.046892 0.043282 -0.114013 0.014595 -0.008642 0.016667 0.027982 -0.013528 -0.019931 0.00000 -1.63862128e-01 2.02677294e-01 -1.86881589e+00 2.87405041e+02 6.07913712e+00 2.35098881e+02 -1.13578244e+01 2.31206616e+01 2.08121385e+02 -10.0946 -6.0048 -1.8630 -0.0015 -0.0013 0.0002 2.9494 21.4047 26.6518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.3266 21.1740 26.5565 34.7924 41.8926 53.4703 83.1148 105.5267 140.6354 165.4710 169.3996 202.9823 230.4582 266.2225 296.5747 319.5897 327.4906 330.4781 372.1634 398.4729 405.0150 406.2995 408.6956 447.9723 479.0145 505.3155 518.5785 546.2574 602.9565 611.6235 614.3568 623.6180 636.2530 648.5257 661.8315 686.4938 692.7918 694.9477 714.5007 742.0235 757.7130 762.3102 808.1419 826.8586 829.6100 832.5336 834.3975 841.0325 892.0480 902.1217 911.0821 918.1349 951.8482 966.6869 969.4020 973.3830 982.9935 984.8588 988.9122 991.9823 996.6146 1001.4380 1027.1461 1030.6247 1066.1616 1074.6435 1090.9993 1094.5187 1115.4556 1151.1765 1172.9786 1177.3500 1184.0719 1187.5929 1202.9908 1210.6296 1220.5587 1278.7509 1295.2391 1317.0012 1326.2686 1338.6707 1351.4492 1382.5958 1383.9060 1386.1930 1402.1694 1441.0179 1449.8844 1472.2732 1479.6168 1491.5959 1590.5331 1591.4865 1591.6871 1603.5891 1606.8237 1614.8162 1706.9201 3032.8277 3123.5219 3124.8526 3133.2388 3137.0909 3142.7447 3147.8679 3151.1950 3157.7711 3167.4418 3170.3608 3172.4258 3176.6873 3187.7902 3188.8851 3.8055 5.4358 5.5851 5.3274 4.5411 5.5094 11.2224 7.0123 6.0358 6.8223 7.3023 5.4031 6.4687 7.0241 6.6978 5.6619 6.6756 6.2953 7.1981 4.4924 2.8732 2.9198 3.7861 7.7472 3.7437 3.5744 3.3740 6.6495 5.8424 6.4912 6.4115 7.1766 7.6517 8.7184 7.7920 6.4486 2.0396 2.0722 4.6947 3.6418 1.9101 1.6952 3.3175 1.4719 1.8222 1.9234 1.4146 1.7810 5.5386 1.6186 1.4214 4.2526 1.4552 1.3750 1.4033 1.3725 5.2799 6.0031 5.8434 1.3523 1.3182 4.0878 2.0993 2.5840 3.2510 2.7797 1.5995 1.7990 1.3795 3.2995 1.0477 1.0535 1.2020 1.1233 1.2674 2.2367 3.2173 1.7334 1.3805 1.3507 1.6145 1.3491 2.5535 7.7700 7.8978 5.6913 2.3315 2.3447 2.4116 2.2006 2.4339 2.3420 6.4885 6.4060 7.2979 6.1787 6.1474 5.9200 12.2868 1.0861 1.0892 1.0868 1.0851 1.0878 1.0896 1.0941 1.0890 1.0937 1.0991 1.0993 1.0950 1.0966 1.0956 1.0952 0.0002 0.0014 0.0023 0.0038 0.0047 0.0093 0.0457 0.0460 0.0703 0.1101 0.1235 0.1312 0.2024 0.2933 0.3471 0.3407 0.4218 0.4051 0.5874 0.4203 0.2777 0.2840 0.3726 0.9160 0.5061 0.5377 0.5346 1.1691 1.2514 1.4307 1.4258 1.6444 1.8250 2.1604 2.0109 1.7906 0.5768 0.5896 1.4121 1.1814 0.6461 0.5804 1.2766 0.5929 0.7389 0.7855 0.5803 0.7423 2.5967 0.7761 0.6952 2.1121 0.7768 0.7571 0.7770 0.7662 3.0059 3.4306 3.3669 0.7841 0.7714 2.4154 1.3049 1.6171 2.1773 1.8913 1.1217 1.2698 1.0113 2.5762 0.8493 0.8604 0.9929 0.9334 1.0807 1.9314 2.8240 1.6700 1.3646 1.3803 1.6732 1.4245 2.7478 8.7510 8.9119 6.4433 2.7008 2.8686 2.9869 2.8103 3.1394 3.0700 9.6711 9.5597 10.8934 9.3613 9.3514 9.0954 21.0920 5.8860 6.2613 6.2526 6.2766 6.3072 6.3404 6.3874 6.3715 6.4257 6.4969 6.5103 6.4933 6.5200 6.5599 6.5615 0.2890 0.4591 0.1296 0.0321 0.1620 0.2146 1.2098 0.8957 0.8358 1.4083 1.0644 0.6908 1.7391 2.3372 2.5425 1.2195 0.2623 2.1605 2.1894 9.7077 0.2823 0.2685 7.0093 19.1980 7.8950 29.6986 8.3378 14.3907 12.6647 1.5702 0.3735 1.8004 17.0740 18.8912 21.2828 1.6513 28.5059 48.8227 2.4494 28.7632 43.5132 76.0749 23.1936 18.7115 22.2308 25.1137 23.3566 38.9941 51.2580 36.1544 10.3263 32.7534 4.0673 1.0752 0.8735 0.0895 0.2732 3.5871 26.9704 1.1243 1.4271 30.0454 27.4988 1.9382 113.6258 60.5004 18.9657 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