Gaussian 09 GINC-KIMIK2023 CBGUSER 000179827 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.1081999999997 0 1 AuxInfo=1/0/N:20,21,15,16,19,23,8,11,18,13,12,7,9,22,10,24,14,17,1,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:39BrO1O1ONNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5s7;s6s8;s8;s5s9;s2s9;s7;s10;s3s6s14;s12;s12;s15;s16s20;s1s18;s19;s4s22s23;s8;s8;s11;s11;s13;s5;s6;s15;s16;s18;s19;s20;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27759.inp" -scrdir="/scratch/" chk=000179827.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 000179827 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 79 16 16 16 14 14 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 78.9183361 15.9949146 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 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 0 2 2 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 (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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 22 14 17 24 39 10 13 30 11 17 31 9 10 15 11 12 25 26 13 14 16 27 28 18 19 29 17 20 32 21 33 22 34 23 35 21 36 37 24 24 38 1.8982 1.2064 1.2182 1.3725 0.989 1.452 1.4485 1.0243 1.4853 1.3836 1.0161 1.4616 1.4297 1.3961 1.5442 1.5042 1.1099 1.11 1.3758 1.4613 1.3949 1.1132 1.119 1.4032 1.403 1.0885 1.5633 1.3951 1.0908 1.396 1.0863 1.3941 1.092 1.3976 1.0893 1.4079 1.0899 1.0901 1.4005 1.4057 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 10 10 13 11 11 17 9 9 10 11 11 11 12 12 25 7 7 13 5 5 7 6 6 6 8 8 27 8 8 18 5 5 9 2 2 9 7 7 20 10 10 21 3 3 6 12 12 22 12 12 23 15 15 21 16 16 20 1 1 18 19 19 24 4 4 22 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 39 13 30 30 17 31 31 10 15 15 12 25 26 25 26 26 13 14 14 7 16 16 8 27 28 27 28 28 18 19 19 9 29 29 9 17 17 20 32 32 21 33 33 6 14 14 22 34 34 23 35 35 21 36 36 20 37 37 18 24 24 24 38 38 22 23 23 111.8677 105.2198 117.5076 118.2509 121.7195 116.9384 121.228 106.9512 133.1917 119.8567 112.4388 108.2816 110.6615 110.5602 109.6842 104.9449 107.9418 124.4853 127.2986 108.4652 129.3758 122.0464 112.3158 108.4816 108.9144 109.8442 110.1806 106.9419 118.8618 122.0503 119.0521 110.2466 120.6585 128.76 126.4799 120.6979 112.7012 118.1404 120.1331 121.724 117.0152 121.6107 121.3717 123.9117 121.726 114.3328 121.0496 119.5886 119.3343 120.6488 120.1604 119.1901 121.4249 119.5129 119.0622 121.5139 119.3621 119.124 114.8017 125.5515 118.8974 119.1254 120.2733 120.5864 116.271 122.7964 120.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 13 13 30 30 10 10 30 30 17 17 17 31 31 31 11 11 31 31 10 10 15 15 9 9 15 15 9 9 10 10 12 12 12 25 25 25 26 26 26 11 11 25 25 26 26 7 7 14 14 7 7 13 13 5 5 7 7 8 8 19 19 8 8 18 18 2 2 9 9 7 7 32 32 10 10 33 33 12 12 34 34 12 12 35 35 15 15 36 36 1 1 18 18 19 19 38 38 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 10 10 10 10 13 13 13 13 11 11 11 11 11 11 17 17 17 17 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 22 23 7 16 7 16 9 29 9 29 8 27 28 8 27 28 3 14 3 14 13 14 13 14 5 16 5 16 20 32 20 32 6 27 28 6 27 28 6 27 28 18 19 18 19 18 19 5 29 5 29 2 17 2 17 21 33 21 33 22 34 22 34 23 35 23 35 3 6 3 6 21 36 21 36 20 37 20 37 1 24 1 24 24 38 24 38 16 37 16 37 4 23 4 23 4 22 4 22 179.4063 0.1392 -8.82 175.0426 -142.8262 41.0364 11.2953 -174.7899 144.8914 -41.1937 -120.6543 117.7388 1.6786 55.507 -66.0999 177.8399 -8.9792 169.0676 175.0231 -6.9301 3.517 -170.8395 -176.2365 9.407 3.5215 179.9994 -176.6858 -0.2078 179.4737 0.0378 -0.2544 -179.6903 80.6613 -158.5132 -40.9514 -156.8873 -36.0618 81.5 -42.3775 78.448 -163.9903 -61.2056 116.5974 177.6386 -4.5584 62.3796 -119.8174 -9.3117 177.404 164.8399 -8.4444 -31.303 144.6891 155.4512 -28.5567 176.1977 -3.242 0.5209 -178.9189 172.2522 -5.8292 -5.6177 176.3009 -176.554 3.1256 1.2449 -179.0755 -128.6328 53.2729 55.1146 -122.9797 0.39 -179.6291 179.8164 -0.2027 -0.3856 179.7124 179.0556 -0.8464 -164.5792 6.0565 13.507 -175.8573 2.5203 -178.8769 -177.1624 1.4404 -0.0665 179.8356 179.9525 -0.1453 -11.9099 167.3719 178.5498 -2.1684 177.166 -2.0679 -1.4323 179.3338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 15051 NPrTT= 77170 LenC2= 13191 LenP2D= 41914. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 5.35D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00306 0.00431 0.00545 0.00902 0.01206 0.01266 0.01351 0.01398 0.01581 0.01698 0.01718 0.01794 0.01952 0.02027 0.02040 0.02052 0.02059 0.02064 0.02079 0.02085 0.02088 0.02106 0.02117 0.02137 0.02145 0.02152 0.02202 0.02826 0.04099 0.04212 0.04572 0.04644 0.05217 0.05412 0.05557 0.09364 0.09564 0.12728 0.12939 0.15134 0.15717 0.15892 0.15975 0.15994 0.15998 0.16000 0.16001 0.16008 0.16030 0.16059 0.18379 0.19743 0.21641 0.22003 0.22145 0.22403 0.22529 0.22945 0.23055 0.23475 0.23704 0.24468 0.24600 0.24733 0.24890 0.24950 0.25172 0.25276 0.26100 0.26428 0.29123 0.31698 0.32248 0.32482 0.32629 0.32829 0.33255 0.34084 0.34595 0.34730 0.34789 0.34817 0.34850 0.34911 0.35205 0.35311 0.35450 0.35878 0.36767 0.38550 0.41500 0.41844 0.42434 0.43044 0.43598 0.44700 0.44968 0.45171 0.45382 0.45629 0.46151 0.46330 0.46748 0.48241 0.49031 0.49669 0.51566 0.56990 0.81928 0.98149 RFO step: Lambda=-6.58466857D-08. 1 2 3 0.00232838 0.00000166 0.00000000 0.00000085 0.00000002 0.00000002 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 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 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 3.69005 2.42293 2.40450 2.64477 1.86995 2.67075 2.60907 1.92541 2.76318 2.59452 1.94439 2.76623 2.70963 2.67703 2.94553 2.87222 2.09292 2.09187 2.67112 2.73587 2.66248 2.09378 2.08661 2.67950 2.67756 2.05517 2.94335 2.66666 2.06500 2.66761 2.07012 2.66130 2.06913 2.66150 2.07165 2.69144 2.07022 2.07026 2.67452 2.67848 2.07475 1.93144 1.92238 2.18199 2.17880 2.15845 2.12272 2.00184 1.86787 2.33601 2.07931 1.97716 1.86883 1.90009 1.92351 1.92695 1.86296 1.86298 2.20008 2.22010 1.86754 2.27014 2.14550 1.97212 1.91188 1.86409 1.90065 1.92457 1.88871 2.11003 2.10994 2.06279 1.90401 2.15589 2.22329 2.14549 2.05010 2.08759 2.06682 2.09036 2.12600 2.04120 2.12930 2.11269 2.17596 2.17424 1.93293 2.10972 2.09546 2.07800 2.11350 2.08976 2.07992 2.11976 2.08541 2.07802 2.11379 2.08409 2.08530 2.08840 2.08787 2.10691 2.10261 2.09595 2.08462 2.06791 2.14444 2.07083 3.13304 -0.01302 -0.00122 3.14149 3.13468 -0.00579 0.00042 3.14053 -3.13550 0.00461 -1.99635 2.16450 0.12280 1.12360 -0.99873 -3.04043 -0.03434 3.11829 3.12754 -0.00302 -0.00127 -3.13626 3.13995 0.00496 0.00151 -3.14110 -3.13977 0.00080 3.14135 -0.00244 -0.00065 3.13875 1.13924 -3.01529 -0.94538 -3.01972 -0.89107 1.17884 -1.01175 1.11691 -3.09637 -1.67495 1.43502 2.51494 -0.65827 0.46118 -2.71204 0.00054 -3.13949 3.13543 -0.00461 0.00756 -3.13431 -3.12609 0.01523 3.14000 -0.00042 -0.00032 -3.14074 3.10953 -0.03306 -0.00128 3.13932 -3.11076 0.02864 0.00005 3.13945 -3.11614 0.01443 0.02572 -3.12689 0.00007 3.14043 -3.13928 0.00108 -0.00028 -3.14083 3.14015 -0.00040 3.13992 0.00104 -0.00068 -3.13956 0.00143 -3.13966 -3.13798 0.00412 0.00042 3.14096 -3.13995 0.00060 -0.00112 -3.13844 3.13776 0.00044 -3.13878 -0.00166 0.00231 3.13943 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 -0.00001 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00006 -0.00003 0.00004 -0.00006 0.00003 -0.00004 0.00000 0.00000 0.00000 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-0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00041 0.00045 0.00047 0.00031 0.00050 0.00035 -0.00027 -0.00045 -0.00030 -0.00048 -0.00221 -0.00236 -0.00232 -0.00167 -0.00182 -0.00178 0.00046 0.00049 -0.00005 -0.00001 0.00032 -0.00023 -0.00005 -0.00060 -0.00047 -0.00033 -0.00017 -0.00003 0.00044 0.00043 0.00004 0.00003 0.00002 0.00019 0.00015 0.00000 0.00017 0.00013 0.00007 0.00023 0.00019 -0.00070 -0.00069 -0.00064 -0.00062 -0.00074 -0.00073 -0.00003 0.00016 0.00052 0.00071 0.00026 0.00036 -0.00040 -0.00030 0.00019 0.00005 0.00002 -0.00012 0.00003 0.00009 0.00002 0.00009 0.00005 0.00003 0.00006 0.00005 -0.00077 -0.00080 -0.00087 -0.00090 -0.00003 -0.00006 -0.00002 -0.00005 -0.00001 -0.00005 0.00013 0.00008 -0.00021 -0.00011 -0.00027 -0.00018 -0.00005 -0.00010 -0.00003 -0.00009 0.00002 0.00006 0.00005 0.00009 0.00025 0.00021 0.00016 0.00012 -0.00008 -0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00005 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00004 0.00003 -0.00005 0.00008 -0.00009 0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00036 0.00038 0.00072 0.00032 0.00068 0.00028 -0.00026 -0.00046 -0.00022 -0.00042 -0.00184 -0.00191 -0.00185 -0.00139 -0.00145 -0.00139 0.00046 0.00036 0.00004 -0.00006 0.00073 0.00014 0.00020 -0.00039 -0.00088 -0.00051 -0.00044 -0.00007 0.00067 0.00051 0.00009 -0.00007 0.00013 0.00020 0.00018 0.00005 0.00012 0.00010 0.00007 0.00014 0.00012 -0.00058 -0.00072 -0.00048 -0.00061 -0.00051 -0.00065 -0.00030 -0.00009 0.00030 0.00051 0.00020 0.00020 -0.00051 -0.00051 0.00049 0.00026 0.00003 -0.00020 0.00000 0.00002 0.00013 0.00015 0.00013 0.00011 0.00000 -0.00002 -0.00084 -0.00074 -0.00084 -0.00074 -0.00007 -0.00013 0.00010 0.00004 -0.00001 -0.00009 0.00022 0.00014 -0.00014 -0.00019 -0.00017 -0.00021 -0.00007 -0.00004 -0.00006 -0.00003 0.00003 0.00011 0.00008 0.00016 0.00008 0.00007 0.00013 0.00011 0.00000 0.00002 -0.00003 -0.00001 3.69005 2.42292 2.40452 2.64476 1.86996 2.67075 2.60909 1.92541 2.76318 2.59452 1.94438 2.76624 2.70963 2.67704 2.94554 2.87222 2.09290 2.09187 2.67110 2.73587 2.66248 2.09380 2.08662 2.67949 2.67757 2.05517 2.94333 2.66665 2.06500 2.66761 2.07012 2.66130 2.06913 2.66150 2.07166 2.69144 2.07022 2.07026 2.67451 2.67848 2.07475 1.93144 1.92238 2.18200 2.17880 2.15845 2.12268 2.00188 1.86787 2.33601 2.07930 1.97712 1.86877 1.90014 1.92350 1.92698 1.86297 1.86299 2.20006 2.22012 1.86754 2.27014 2.14550 1.97210 1.91193 1.86405 1.90069 1.92460 1.88866 2.11011 2.10986 2.06280 1.90400 2.15586 2.22332 2.14549 2.05011 2.08759 2.06682 2.09034 2.12602 2.04119 2.12930 2.11269 2.17593 2.17423 1.93298 2.10971 2.09546 2.07802 2.11351 2.08973 2.07994 2.11976 2.08541 2.07801 2.11379 2.08409 2.08530 2.08839 2.08787 2.10693 2.10259 2.09595 2.08464 2.06791 2.14444 2.07083 3.13340 -0.01264 -0.00050 -3.14138 3.13536 -0.00551 0.00016 3.14007 -3.13572 0.00419 -1.99819 2.16259 0.12095 1.12221 -1.00019 -3.04183 -0.03387 3.11865 3.12758 -0.00308 -0.00054 -3.13612 3.14014 0.00457 0.00064 3.14158 -3.14021 0.00073 -3.14116 -0.00193 -0.00056 3.13867 1.13937 -3.01509 -0.94520 -3.01967 -0.89095 1.17894 -1.01168 1.11704 -3.09625 -1.67553 1.43430 2.51446 -0.65889 0.46066 -2.71268 0.00024 -3.13958 3.13573 -0.00410 0.00776 -3.13411 -3.12660 0.01472 3.14049 -0.00017 -0.00029 -3.14095 3.10953 -0.03304 -0.00114 3.13947 -3.11063 0.02875 0.00005 3.13943 -3.11698 0.01370 0.02488 -3.12763 0.00000 3.14030 -3.13918 0.00112 -0.00029 -3.14092 3.14037 -0.00025 3.13977 0.00085 -0.00085 -3.13978 0.00135 -3.13970 -3.13804 0.00409 0.00044 3.14107 -3.13986 0.00076 -0.00104 -3.13837 3.13789 0.00055 -3.13878 -0.00164 0.00228 3.13942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.009630 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.961836e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 18 18 19 19 20 20 21 22 23 23 22 14 17 24 39 10 13 30 11 17 31 9 10 15 11 12 25 26 13 14 16 27 28 18 19 29 17 20 32 21 33 22 34 23 35 21 36 37 24 24 38 1.9527 1.2822 1.2724 1.3996 0.9895 1.4133 1.3807 1.0189 1.4622 1.373 1.0289 1.4638 1.4339 1.4166 1.5587 1.5199 1.1075 1.107 1.4135 1.4478 1.4089 1.108 1.1042 1.4179 1.4169 1.0875 1.5576 1.4111 1.0927 1.4116 1.0955 1.4083 1.0949 1.4084 1.0963 1.4242 1.0955 1.0955 1.4153 1.4174 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 10 10 13 11 11 17 9 9 10 11 11 11 12 12 25 7 7 13 5 5 7 6 6 6 8 8 27 8 8 18 5 5 9 2 2 9 7 7 20 10 10 21 3 3 6 12 12 22 12 12 23 15 15 21 16 16 20 1 1 18 19 19 24 4 4 22 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 39 13 30 30 17 31 31 10 15 15 12 25 26 25 26 26 13 14 14 7 16 16 8 27 28 27 28 28 18 19 19 9 29 29 9 17 17 20 32 32 21 33 33 6 14 14 22 34 34 23 35 35 21 36 36 20 37 37 18 24 24 24 38 38 22 23 23 110.6634 110.1441 125.0189 124.836 123.6702 121.6226 114.6967 107.0209 133.8436 119.1355 113.2829 107.076 108.8669 110.2092 110.406 106.7395 106.741 126.0555 127.2023 107.0023 130.0697 122.9279 112.9939 109.5428 106.8045 108.8991 110.2697 108.2153 120.8959 120.8909 118.1892 109.0916 123.5233 127.385 122.9276 117.4621 119.6103 118.4202 119.7687 121.811 116.9519 122.0 121.0481 124.6735 124.5746 110.7487 120.8783 120.061 119.0607 121.0945 119.7346 119.1707 121.4532 119.4852 119.0616 121.1114 119.4095 119.4791 119.6563 119.6262 120.7173 120.4708 120.0891 119.44 118.4826 122.8671 118.6498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 13 13 30 30 10 10 30 30 17 17 17 31 31 31 11 11 31 31 10 10 15 15 9 9 15 15 9 9 10 10 12 12 12 25 25 25 26 26 26 11 11 25 25 26 26 7 7 14 14 7 7 13 13 5 5 7 7 8 8 19 19 8 8 18 18 2 2 9 9 7 7 32 32 10 10 33 33 12 12 34 34 12 12 35 35 15 15 36 36 1 1 18 18 19 19 38 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 24 24 10 10 10 10 13 13 13 13 11 11 11 11 11 11 17 17 17 17 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 22 23 7 16 7 16 9 29 9 29 8 27 28 8 27 28 3 14 3 14 13 14 13 14 5 16 5 16 20 32 20 32 6 27 28 6 27 28 6 27 28 18 19 18 19 18 19 5 29 5 29 2 17 2 17 21 33 21 33 22 34 22 34 23 35 23 35 3 6 3 6 21 36 21 36 20 37 20 37 1 24 1 24 24 38 24 38 16 37 16 37 4 23 4 23 4 22 4 179.51 -0.7457 -0.07 -180.0061 179.6041 -0.332 0.0239 179.9388 -179.651 0.264 -114.3824 124.0169 7.036 64.3775 -57.2232 -174.2041 -1.9674 178.6648 179.1949 -0.1729 -0.073 -179.6945 179.9057 0.2842 0.0867 180.0285 -179.8957 0.0461 -180.0141 -0.1398 -0.0374 179.8369 65.2737 -172.7634 -54.1662 -173.0174 -51.0546 67.5427 -57.9689 63.994 -177.4088 -95.9675 82.2207 144.0955 -37.7163 26.4235 -155.3883 0.0311 -179.8797 179.6469 -0.2639 0.4332 -179.5828 -179.1117 0.8723 179.9087 -0.0242 -0.0185 -179.9514 178.1629 -1.8944 -0.0731 179.8696 -178.2333 1.641 0.0028 179.8771 -178.5415 0.827 1.4736 -179.1579 0.0041 179.9333 -179.8675 0.0617 -0.0163 -179.9563 179.9173 -0.0226 179.904 0.0595 -0.0392 -179.8837 0.0819 -179.889 -179.7931 0.236 0.0238 179.9637 -179.9057 0.0343 -0.0641 -179.8193 179.7805 0.0253 -179.8389 -0.0951 0.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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8.997308 8.318238 7.229615 2.564272 0.000000 5.771519 2.105876 3.210849 7.009545 6.045906 1.028929 4.901867 2.924782 3.857650 6.133424 2.185054 3.596723 4.808624 2.411765 5.236402 7.388327 2.030810 3.667576 4.762621 6.639021 7.582522 4.849862 5.725951 5.776702 3.880328 2.755136 2.548598 3.019017 4.860357 6.931833 0.000000 6.905763 2.546559 5.586254 8.909251 4.465275 5.166256 2.176720 7.325719 2.975089 3.450448 6.624305 7.375857 4.265344 3.121377 1.092749 3.982707 4.662097 6.712073 8.383707 2.193412 3.471255 7.177471 8.764670 8.217240 8.386439 7.083476 7.043914 7.088916 5.213387 5.445129 4.629119 0.000000 9.044836 6.502418 7.071065 9.940056 2.903207 8.271782 3.494896 10.429981 4.521258 2.195650 9.555160 10.015994 4.209233 5.928879 3.985444 1.095463 7.056075 9.465249 10.415116 3.466193 2.188127 9.339775 10.304562 9.774320 11.419436 10.655019 10.203294 9.439056 5.081568 2.871745 8.323217 5.078169 0.000000 2.999014 4.138339 4.602532 4.581209 7.175319 3.313471 6.270198 2.770145 5.349523 7.323867 3.599335 2.182846 6.058139 4.285325 6.597695 8.492834 3.890579 1.094934 3.430991 7.855538 8.708425 2.163373 3.909242 3.437654 3.719651 2.481173 4.426839 4.231190 6.015719 7.945972 3.209328 6.080640 9.346382 0.000000 5.859189 6.718131 4.375697 4.635524 8.215019 4.382095 8.384957 2.763708 6.999069 9.034737 3.377949 2.179507 6.938724 6.142200 9.281816 10.403997 4.740997 3.430252 1.096272 10.608791 11.112401 3.906508 2.165768 3.439625 2.562916 3.775647 4.121068 2.915493 6.209722 8.632917 5.170966 9.054877 11.001363 4.345141 0.000000 8.549027 5.060172 7.735020 10.618156 5.272291 7.647550 3.424359 9.804354 4.794650 3.881686 9.109577 9.727178 5.706628 5.436781 2.171002 3.450481 6.991656 8.942285 10.654575 1.095513 2.178175 9.177146 10.856461 10.161575 10.877892 9.567014 9.543825 9.496847 6.784223 6.022835 7.153399 2.526479 4.357176 8.333761 11.372222 0.000000 9.477665 6.571283 8.307615 11.056104 4.703620 8.885392 3.924013 11.097369 5.354140 3.403512 10.306781 10.822350 5.683823 6.482418 3.455886 2.170651 7.913856 10.089888 11.498471 2.182739 1.095532 10.085936 11.498797 10.815125 12.156389 11.072908 10.853688 10.450501 6.732076 5.073157 8.640051 4.366550 2.514643 9.704298 12.183193 2.495514 0.000000 5.101862 7.715605 5.342164 2.725399 8.225391 5.939886 8.733617 4.731116 7.492753 9.121227 5.389842 3.452407 7.184484 7.000791 9.713313 10.371845 5.877106 3.912333 2.177037 10.887228 11.184958 3.431944 1.097911 2.178108 4.826652 5.566177 6.332733 4.904568 6.458486 8.465950 6.680064 9.671054 10.816537 5.007147 2.493192 11.703729 12.183169 0.000000 4.073045 8.185342 6.415564 0.989536 8.215937 7.077332 8.727128 6.221092 7.758308 8.972846 6.932437 4.720851 7.447034 7.525828 9.616112 10.032483 6.814154 4.430062 3.930537 10.602286 10.792984 3.253070 2.531848 1.978719 6.585907 6.812297 7.983595 6.617432 6.932128 8.397673 7.639798 9.673209 10.399461 5.381247 4.641183 11.376685 11.684494 2.358138 0.000000 0.2600168 0.1075625 0.0906864 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15051 NPrTT= 77170 LenC2= 12656 LenP2D= 39579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 6.27D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 258 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1041.65420103347 -1041.50076234253 0.153438690940 -1041.93020999880 -0.429447656270 -1041.91940379698 0.010806201819 -1042.03876692733 -0.119363130343 -1042.08176169722 -0.042994769891 -1042.08345803254 -0.001696335316 -1042.08415158895 -0.000693556412 -1042.08423092930 -0.000079340349 -1042.08423335467 -0.000002425378 -1042.08423379263 -0.000000437957 -1042.08423384596 -0.000000053329 -1042.08423385269 -0.000000006727 -1042.08423385411 -0.000000001423 -1042.08423385418 -0.000000000069 -1042.08423385418 -0.000000000003 -1042.08423385 16 1.029458760517e+03 -6.334391574743e+03 2.308730791756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504687. IVT= 242203 IEndB= 242203 NGot= 939524096 MDV= 260081098 LenX= 260081098 LenY= 260007216 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.51367576e-01 -8.41986614e-01 -3.54450936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 8 8 8 7 7 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 -0.040540270 -0.030452177 -0.021920531 0.045291912 0.061537839 -0.045678322 -0.023250783 -0.014206753 0.066728715 0.000412696 -0.024993695 0.010138020 0.073984573 0.048583265 0.024002303 -0.010869463 -0.003149500 0.006917828 -0.005222390 -0.007033910 0.010947096 -0.007757889 0.004280819 -0.008782803 0.009999561 0.000548702 -0.002838522 -0.010526909 0.003298005 0.008750023 0.000761976 0.011215502 0.005129529 -0.001315337 0.004310552 -0.005952820 0.001681916 -0.021464010 0.010642998 -0.053635743 -0.051151342 0.039881020 -0.002397499 0.011268731 -0.005043004 -0.004490963 -0.005389048 0.006845422 0.022598234 0.015419630 -0.059006127 0.003002732 0.002528174 -0.002432092 -0.006934172 0.004074045 -0.000963136 0.007496723 0.000356558 -0.009430802 0.009166690 -0.005158407 -0.006677966 -0.017551738 0.001444547 -0.011261944 0.002404464 -0.000304324 0.000106439 -0.002447050 0.002466485 -0.001109992 0.001245458 -0.001097756 0.001951569 0.001667222 0.003214629 0.000875029 0.000866458 -0.002509708 -0.000009798 0.006464351 0.002747456 -0.008547283 -0.000734567 -0.000545578 -0.001401402 -0.002735042 -0.003378832 0.001900058 0.006150240 0.001511497 -0.003113703 0.000765454 0.002055198 -0.000827229 0.000506489 -0.005914451 0.001789327 0.001195647 0.000154034 0.001547242 -0.003859896 0.002724673 -0.000933967 0.002364474 0.000791709 -0.002861016 0.002439776 -0.002545295 -0.001305694 -0.006554854 -0.005345929 0.001812782 0.000357518 0.000108668 0.000132755 0.073984573 0.018429892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1042.18114229250 -1042.18115699066 -0.000014698154 -1042.18115689355 0.000000097105 -1042.18115704266 -0.000000149105 -1042.18115706369 -0.000000021032 -1042.18115707091 -0.000000007217 -1042.18115707108 -0.000000000176 -1042.18115707112 -0.000000000037 -1042.18115707113 -0.000000000006 -1042.18115707 9 1.028288391780e+03 -6.118384460138e+03 2.201593887392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=689504687. IVT= 242203 IEndB= 242203 NGot= 939524096 MDV= 260081098 LenX= 260081098 LenY= 260007216 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= 36856 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 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.21384 0.78537 1.25605 1.21649 1.18336 0.46099 0.39579 0.39328 0.02275 0.02233 0.02234 1.13253 0.85918 0.97089 0.87992 1.27491 1.05456 1.03614 0.44404 0.37211 0.23985 1.13250 0.85922 0.96932 0.86404 1.25501 1.09530 1.03147 0.43370 0.39867 0.24757 1.13231 0.85941 0.95028 0.90195 1.24953 1.04025 1.16289 0.45559 0.29910 0.36428 1.15916 0.83110 0.83025 0.73043 1.00622 1.09017 1.01833 0.16483 0.35987 0.21197 1.15914 0.83113 0.82400 0.71827 0.98980 1.10044 1.02466 0.15605 0.36063 0.20296 1.17431 0.81381 0.75109 0.46337 0.88466 0.82830 0.90873 -0.05640 0.11591 -0.03543 1.17427 0.81417 0.72197 0.69627 0.89539 0.86875 0.91012 0.17352 0.10553 0.20711 1.17424 0.81388 0.74411 0.44318 0.89335 0.86604 0.88796 -0.10121 0.13567 -0.11010 1.17433 0.81393 0.75979 0.32295 0.90100 0.86844 0.82318 -0.05426 0.13019 0.03199 1.17431 0.81425 0.73170 0.63546 0.76930 0.92042 0.94609 0.04419 0.16925 0.17173 1.17438 0.81402 0.75508 0.38227 0.82340 0.89629 0.86607 0.04594 -0.15711 -0.13385 1.17443 0.81398 0.76422 0.56446 0.85964 0.77386 0.93214 0.11782 0.16540 0.15439 1.17458 0.81366 0.78077 0.45542 0.88898 0.75954 0.83014 0.10378 0.15671 0.08292 1.17438 0.81402 0.75347 0.56467 0.89471 0.80935 0.90698 0.08441 0.21402 0.15734 1.17433 0.81415 0.74652 0.53417 0.88665 0.83221 0.91292 0.08011 0.22608 0.14380 1.17455 0.81392 0.78727 0.28288 0.87316 0.76830 0.84192 0.11483 0.12869 0.04645 1.17439 0.81397 0.75369 0.54331 0.82640 0.89790 0.89123 0.20325 0.04884 0.20784 1.17439 0.81406 0.75256 0.54369 0.82271 0.91682 0.87298 0.20815 0.11208 0.15197 1.17441 0.81414 0.75329 0.53078 0.89446 0.80412 0.90560 0.05883 0.16752 0.13936 1.17442 0.81418 0.75532 0.52737 0.90993 0.80845 0.88175 0.14861 0.18770 0.00271 1.17446 0.81398 0.73690 0.72483 0.83372 0.88393 0.82865 0.18054 0.11603 0.08265 1.17433 0.81414 0.74617 0.52620 0.84129 0.91574 0.87641 0.22053 0.07531 0.17297 1.17443 0.81400 0.77264 0.30571 0.86514 0.76943 0.90316 0.05691 0.00127 -0.06940 0.51125 0.27497 0.51306 0.26943 0.51385 0.25885 0.50791 0.23880 0.50032 0.17808 0.49142 0.19087 0.47884 0.18448 0.51031 0.20448 0.51443 0.25270 0.51237 0.23362 0.51557 0.25218 0.51558 0.25828 0.51563 0.25879 0.51272 0.26609 0.48400 0.15697 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 Br O O O N N 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 0.027414 -0.264127 -0.286798 -0.415602 -0.402320 -0.367081 0.151650 -0.567096 0.252895 0.228465 -0.376699 0.533508 -0.320353 -0.046499 -0.373361 -0.350943 0.168033 -0.360828 -0.369408 -0.242508 -0.210433 -0.375703 -0.363087 0.406708 0.213778 0.217506 0.227300 0.253297 0.321599 0.317707 0.336683 0.285218 0.232873 0.254008 0.232258 0.226141 0.225578 0.221191 0.359035 0.00000 -3.02430179e-01 9.62845617e-02 1.65590422e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7687 0.2447 4.2089 4.2855 -118.6367 -144.8650 -139.2868 -13.9906 -1.5836 -18.2559 15.6261 -10.6022 -5.0240 -13.9906 -1.5836 -18.2559 102.3998 132.3341 137.2804 -2.8377 -15.7385 114.8738 75.0430 13.6733 71.1874 26.5718 -9466.1110 -2834.3896 -1562.8460 -418.5476 -823.2536 -295.6974 -384.2361 -406.1132 -334.1557 -2003.0132 -1828.5382 -726.7676 -361.5182 -250.0147 -152.9121 0 -1042.1811571 4.66E-9 1.675E-5 11.6176427,-7.8824442,-3.7351985,-10.4016669,-1.1774028,-13.5728242 C01 [X(C18H15Br1N2O3)] -0.3024302 0.0962846 1.6559042 @ -0.000005240 0.000011444 0.000003884 0.000008426 0.000004081 -0.000022455 0.000000360 -0.000013815 0.000027416 0.000000730 0.000010370 0.000000794 0.000027083 0.000034984 0.000027805 0.000001322 -0.000038066 0.000003811 0.000024134 0.000044301 0.000014700 0.000000411 0.000024017 0.000016885 -0.000004111 -0.000012243 -0.000004817 -0.000010536 -0.000043552 -0.000033328 -0.000028631 0.000005054 0.000008611 0.000014611 -0.000022061 -0.000055233 -0.000036857 -0.000011666 -0.000041074 -0.000003890 -0.000018271 0.000057802 0.000010488 0.000005217 -0.000000392 -0.000011024 -0.000019922 -0.000012384 0.000021432 0.000035903 -0.000052321 0.000000608 0.000003359 0.000009904 -0.000010533 -0.000007464 0.000011352 -0.000003999 -0.000000913 0.000000318 -0.000003904 0.000002690 -0.000003389 -0.000020108 -0.000014207 0.000007499 0.000006484 0.000001567 0.000015964 0.000010124 -0.000000647 -0.000002367 0.000004590 -0.000017137 -0.000002282 -0.000001115 -0.000001698 -0.000000659 0.000008350 0.000006120 0.000015702 0.000007375 0.000000153 0.000004915 0.000003012 -0.000007079 0.000004699 0.000007649 0.000013252 0.000005808 -0.000010943 0.000004368 0.000005264 -0.000002615 0.000002806 0.000000795 0.000002381 0.000007543 -0.000002158 -0.000004167 0.000008158 0.000001139 -0.000000167 0.000000361 -0.000000693 -0.000002596 -0.000000541 -0.000002947 0.000000891 0.000006133 -0.000002602 0.000001165 -0.000002261 -0.000002853 -0.000001188 -0.000000337 -0.000003118 372.1081999999997 AuxInfo=1/0/N:20,21,15,16,19,23,8,11,18,13,12,7,9,22,10,24,14,17,1,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:39BrO1O1ONNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5s7;s6s8;s8;s5s9;s2s9;s7;s10;s3s6s14;s12;s12;s15;s16s20;s1s18;s19;s4s22s23;s8;s8;s11;s11;s13;s5;s6;s15;s16;s18;s19;s20;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179827 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H15BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.1081999999997 0 1 AuxInfo=1/0/N:20,21,15,16,19,23,8,11,18,13,12,7,9,22,10,24,14,17,1,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:39BrO1O1ONNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5s7;s6s8;s8;s5s9;s2s9;s7;s10;s3s6s14;s12;s12;s15;s16s20;s1s18;s19;s4s22s23;s8;s8;s11;s11;s13;s5;s6;s15;s16;s18;s19;s20;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29011.inp" -scrdir="/scratch/" chk=000179827-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 000179827 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 79 16 16 16 14 14 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 78.9183361 15.9949146 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 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 0 2 2 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 (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| 0.000146 0.000043 0.146032 0.027599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.479107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1846.3210642658 271 631 271 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 372.1081999999997 AuxInfo=1/0/N:20,21,15,16,19,23,8,11,18,13,12,7,9,22,10,24,14,17,1,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:39BrO1O1ONNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5s7;s6s8;s8;s5s9;s2s9;s7;s10;s3s6s14;s12;s12;s15;s16s20;s1s18;s19;s4s22s23;s8;s8;s11;s11;s13;s5;s6;s15;s16;s18;s19;s20;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838329 0.000000 6.117296 3.607925 0.000000 3.083628 7.476915 6.094692 0.000000 7.339505 4.661821 4.233775 7.821985 0.000000 5.769095 2.639346 2.343444 6.546888 5.757995 0.000000 6.776090 3.008199 4.465371 8.110884 2.288787 5.008384 0.000000 5.464043 4.843069 3.987260 5.777218 7.830949 2.519578 7.262546 0.000000 6.198106 2.399580 3.002526 7.200503 2.276141 3.752089 1.463824 5.997766 0.000000 7.457339 4.376595 5.039584 8.453672 1.413298 6.081776 1.433876 8.276803 2.329718 0.000000 6.224963 4.087868 2.912750 6.528783 6.899120 1.462214 6.403163 1.558708 5.073631 7.387474 0.000000 4.256070 5.081531 3.903339 4.257774 7.435082 3.105715 7.082402 1.519912 5.835680 7.957557 2.571493 0.000000 6.612037 3.720869 2.868842 7.040393 1.380660 4.428473 2.309273 6.486417 1.413495 2.290767 5.526017 6.161148 0.000000 5.758630 1.282158 2.508847 6.917111 3.681179 2.413748 2.594890 4.739935 1.447760 3.734036 3.824778 4.793406 2.562931 0.000000 7.123746 3.140320 5.564449 8.905419 3.624651 5.601398 1.416625 7.826761 2.649994 2.457799 7.057435 7.747302 3.711799 3.300573 0.000000 8.372450 5.494923 6.448028 9.500552 2.558527 7.419705 2.497476 9.619179 3.684542 1.408923 8.757998 9.276455 3.667949 5.030346 2.889985 0.000000 5.735561 2.431423 1.272407 6.327011 4.433321 1.372959 3.989845 3.569305 2.598142 4.893711 2.499822 3.697758 3.080518 1.557556 4.844972 6.274465 0.000000 2.918501 4.698309 4.294517 3.716113 7.122795 3.454599 6.565789 2.556149 5.507112 7.471744 3.477892 1.417932 5.971282 4.554187 7.096642 8.696217 3.877413 0.000000 4.762961 6.146850 4.162820 3.750714 7.727930 4.070060 7.777583 2.555200 6.462282 8.457283 3.355082 1.416901 6.487785 5.622231 8.617211 9.791532 4.378483 2.432334 0.000000 8.058626 4.536779 6.848791 9.893431 4.177857 7.010868 2.429190 9.219388 3.859939 2.786376 8.465205 9.081997 4.663244 4.686919 1.411135 2.469597 6.215036 8.359140 9.918122 0.000000 8.631846 5.533872 7.223079 10.164764 3.771961 7.800881 2.828700 10.022459 4.260411 2.404306 9.217041 9.764953 4.648904 5.393863 2.473303 1.411640 6.818512 9.075371 10.443706 1.424249 0.000000 1.952690 5.492164 4.868558 2.418891 7.124764 4.580744 6.813236 3.853077 5.857822 7.526296 4.693861 2.458350 6.128334 5.202695 7.411648 8.670134 4.669745 1.408297 2.810302 8.555099 9.121508 0.000000 4.244480 6.776597 4.755070 2.474031 7.732802 5.063714 7.991235 3.854047 6.767078 8.508966 4.605270 2.460174 6.635632 6.162719 8.882307 9.771898 5.096317 2.814425 1.408407 10.087752 10.487596 2.436319 0.000000 2.923765 6.499142 5.090228 1.399551 7.439139 5.292199 7.541972 4.378486 6.491949 8.061434 5.174429 2.858938 6.466705 5.984788 8.324530 9.227031 5.236044 2.454093 2.452999 9.445240 9.852042 1.415294 1.417390 0.000000 6.290199 5.876891 4.722208 6.264863 8.750221 3.433539 8.292489 1.107525 6.987625 9.272101 2.161021 2.167893 7.387658 5.746298 8.888288 10.633805 4.473251 3.395479 2.734217 10.287407 11.075678 4.578846 4.112962 4.882816 0.000000 5.409997 4.673619 4.664238 6.249890 8.219125 2.757330 7.347547 1.106968 6.216375 8.487447 2.184232 2.169974 6.914118 4.864446 7.715652 9.772316 3.974019 2.689540 3.432643 9.092955 10.022249 4.082723 4.608320 4.883381 1.777136 0.000000 7.208433 4.527414 3.696768 7.594656 7.602191 2.109403 6.994872 2.185398 5.722086 8.031582 1.107981 3.506261 6.244856 4.429082 7.553955 9.379808 3.234158 4.435485 4.271138 8.958299 9.773859 5.718939 5.593725 6.224248 2.419639 2.532052 0.000000 6.526843 4.633699 2.436423 6.351057 6.649739 2.071438 6.528603 2.200298 5.107172 7.335473 1.104185 2.791186 5.272831 4.071660 7.371647 8.737636 2.547639 3.855503 3.102650 8.753820 9.355043 4.860034 4.288463 5.055275 2.548091 3.102298 1.792121 0.000000 6.662002 4.232148 2.253477 6.641625 2.178879 4.265978 3.370720 6.104286 2.246657 3.328594 5.127679 5.738698 1.087550 2.963312 4.752610 4.663433 2.901384 5.751379 5.867943 5.747759 5.714366 5.899159 6.015417 6.035598 6.907620 6.688861 5.882157 4.679613 0.000000 7.922965 5.653222 4.793791 8.102407 1.018881 6.555950 3.272293 8.526453 3.255507 2.165223 7.596507 8.053638 2.133418 4.617680 4.552347 2.915147 5.197641 7.792449 8.193045 4.931918 4.280420 7.683530 8.092287 7.838643 9.397113 8.997309 8.318238 7.229615 2.564273 0.000000 5.771520 2.105875 3.210849 7.009546 6.045906 1.028929 4.901866 2.924782 3.857650 6.133424 2.185055 3.596723 4.808624 2.411765 5.236401 7.388327 2.030810 3.667577 4.762621 6.639021 7.582521 4.849862 5.725952 5.776703 3.880328 2.755137 2.548598 3.019017 4.860357 6.931832 0.000000 6.905763 2.546559 5.586253 8.909250 4.465274 5.166256 2.176720 7.325719 2.975089 3.450448 6.624306 7.375857 4.265344 3.121378 1.092749 3.982707 4.662097 6.712074 8.383706 2.193411 3.471254 7.177471 8.764670 8.217239 8.386439 7.083477 7.043914 7.088917 5.213387 5.445128 4.629119 0.000000 9.044835 6.502418 7.071065 9.940055 2.903206 8.271781 3.494897 10.429981 4.521258 2.195650 9.555160 10.015994 4.209233 5.928879 3.985444 1.095463 7.056075 9.465249 10.415115 3.466194 2.188128 9.339775 10.304562 9.774319 11.419436 10.655020 10.203295 9.439056 5.081568 2.871745 8.323217 5.078169 0.000000 2.999015 4.138339 4.602531 4.581210 7.175319 3.313471 6.270198 2.770145 5.349522 7.323867 3.599335 2.182846 6.058140 4.285325 6.597695 8.492835 3.890579 1.094935 3.430991 7.855537 8.708424 2.163374 3.909243 3.437655 3.719650 2.481174 4.426839 4.231190 6.015719 7.945972 3.209329 6.080639 9.346382 0.000000 5.859189 6.718131 4.375697 4.635523 8.215019 4.382095 8.384956 2.763708 6.999069 9.034737 3.377948 2.179507 6.938724 6.142200 9.281816 10.403996 4.740996 3.430252 1.096272 10.608790 11.112400 3.906508 2.165767 3.439625 2.562916 3.775647 4.121068 2.915493 6.209721 8.632916 5.170966 9.054877 11.001362 4.345141 0.000000 8.549028 5.060172 7.735021 10.618156 5.272291 7.647550 3.424360 9.804354 4.794650 3.881686 9.109577 9.727178 5.706628 5.436782 2.171003 3.450482 6.991656 8.942286 10.654576 1.095513 2.178175 9.177147 10.856461 10.161576 10.877892 9.567015 9.543826 9.496848 6.784224 6.022835 7.153400 2.526479 4.357177 8.333762 11.372222 0.000000 9.477665 6.571284 8.307615 11.056104 4.703620 8.885391 3.924014 11.097369 5.354141 3.403512 10.306781 10.822350 5.683823 6.482419 3.455886 2.170652 7.913856 10.089889 11.498471 2.182740 1.095533 10.085936 11.498798 10.815125 12.156389 11.072909 10.853688 10.450501 6.732077 5.073157 8.640051 4.366550 2.514644 9.704298 12.183193 2.495514 0.000000 5.101861 7.715605 5.342163 2.725398 8.225391 5.939886 8.733616 4.731116 7.492752 9.121227 5.389843 3.452407 7.184484 7.000791 9.713313 10.371845 5.877106 3.912333 2.177037 10.887228 11.184957 3.431944 1.097911 2.178108 4.826652 5.566178 6.332734 4.904568 6.458485 8.465949 6.680064 9.671054 10.816536 5.007148 2.493192 11.703729 12.183169 0.000000 4.073044 8.185342 6.415564 0.989536 8.215938 7.077332 8.727128 6.221091 7.758307 8.972845 6.932436 4.720851 7.447034 7.525828 9.616112 10.032483 6.814154 4.430062 3.930537 10.602286 10.792984 3.253070 2.531848 1.978719 6.585907 6.812297 7.983595 6.617432 6.932127 8.397673 7.639798 9.673209 10.399461 5.381248 4.641183 11.376685 11.684494 2.358138 0.000000 C18H15BrN2O3 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 0 372.1081999999997 AuxInfo=1/0/N:20,21,15,16,19,23,8,11,18,13,12,7,9,22,10,24,14,17,1,6,5,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:39BrO1O1ONNC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s7;s5s7;s6s8;s8;s5s9;s2s9;s7;s10;s3s6s14;s12;s12;s15;s16s20;s1s18;s19;s4s22s23;s8;s8;s11;s11;s13;s5;s6;s15;s16;s18;s19;s20;s21;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2600168 0.1075625 0.0906864 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= 15051 NPrTT= 77170 LenC2= 12656 LenP2D= 39579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 271 RedAO= T EigKep= 6.27D-04 NBF= 271 NBsUse= 271 1.00D-06 EigRej= -1.00D+00 NBFU= 271 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= 258 258 258 258 258 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1041.76942771401 -1041.60299370177 0.166434012239 -1042.02311495661 -0.420121254837 -1042.01334753330 0.009767423314 -1042.13512108887 -0.121773555579 -1042.17836358314 -0.043242494261 -1042.17963228868 -0.001268705542 -1042.18095168656 -0.001319397886 -1042.18110889717 -0.000157210608 -1042.18111758107 -0.000008683898 -1042.18111791427 -0.000000333195 -1042.18111800762 -0.000000093356 -1042.18111801187 -0.000000004247 -1042.18111801272 -0.000000000854 -1042.18111801279 -0.000000000070 -1042.18111801280 -0.000000000005 -1042.18111801 16 1.028288557245e+03 -6.118384819389e+03 2.201594079866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=689505131. IVT= 242647 IEndB= 242647 NGot= 939524096 MDV= 260080654 LenX= 260080654 LenY= 260006772 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523431 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=689274323. 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= 36856 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 6.98D+02 1.11D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.38D+02 2.70D+00. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 1.77D+00 1.08D-01. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 9.74D-04 2.47D-03. 98 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 1.87D-07 2.92D-05. 17 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.18D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 4.54D-15 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 586 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.584 -72.171 231.733 -14.628 -3.359 227.487 384.079 -153.001 429.423 -18.419 -19.200 580.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4792.700S Sat Oct 7 05:21:57 2017 -18.80146 -18.75349 -18.73682 -14.06782 -14.02523 -10.00037 -9.98836 -9.98097 -9.95665 -9.95505 -9.95052 -9.94024 -9.92017 -9.91978 -9.91646 -9.91623 -9.91577 -9.91491 -9.91485 -9.91364 -9.90950 -9.90365 -9.90277 -0.98142 -0.95587 -0.93404 -0.91844 -0.84617 -0.79643 -0.77287 -0.74809 -0.73241 -0.71718 -0.67850 -0.67649 -0.66855 -0.66357 -0.61937 -0.59711 -0.57441 -0.57060 -0.55043 -0.53881 -0.52814 -0.50806 -0.50274 -0.49171 -0.45807 -0.44618 -0.44448 -0.42962 -0.42599 -0.41338 -0.40718 -0.40066 -0.39445 -0.39321 -0.38731 -0.37834 -0.37350 -0.37095 -0.36960 -0.36075 -0.35611 -0.34809 -0.33412 -0.32925 -0.31941 -0.31495 -0.30955 -0.30610 -0.30557 -0.30375 -0.29532 -0.27093 -0.25414 -0.24131 -0.24047 -0.22126 -0.22005 -0.21394 -0.19926 -0.19670 -0.18958 -0.10286 -0.05071 -0.04790 -0.03915 -0.03435 -0.01952 -0.00290 0.02157 0.03887 0.05882 0.06088 0.06487 0.06849 0.08172 0.08986 0.09544 0.09917 0.10464 0.11132 0.11775 0.12250 0.12947 0.13219 0.13263 0.14124 0.14796 0.15286 0.15801 0.16263 0.17030 0.17380 0.17883 0.18308 0.19007 0.19743 0.20293 0.20562 0.21157 0.21669 0.22461 0.24285 0.24843 0.25988 0.26221 0.26497 0.27300 0.27816 0.28864 0.29033 0.29285 0.30398 0.30884 0.31834 0.32224 0.32792 0.33475 0.33675 0.34249 0.34594 0.34880 0.35021 0.35380 0.35787 0.36194 0.36391 0.36827 0.37070 0.37536 0.37939 0.38779 0.39043 0.39404 0.39819 0.40383 0.40837 0.41387 0.41842 0.42167 0.42933 0.43703 0.44180 0.44316 0.44856 0.45913 0.46354 0.47310 0.48220 0.48396 0.49494 0.50471 0.51287 0.51359 0.52265 0.52879 0.54117 0.55293 0.56542 0.57218 0.58307 0.58736 0.59944 0.60703 0.61753 0.63004 0.64222 0.64902 0.66830 0.67405 0.68002 0.70706 0.70784 0.71479 0.73387 0.74764 0.75603 0.76826 0.78136 0.78951 0.80871 0.81199 0.82011 0.84141 0.86078 0.86472 0.88830 0.90052 0.91087 0.92199 0.93344 0.94527 0.94570 0.95825 0.97332 0.98738 1.00029 1.01470 1.01759 1.02248 1.05508 1.06641 1.08119 1.08816 1.10475 1.11506 1.13490 1.14014 1.14952 1.16055 1.17752 1.21059 1.23041 1.24149 1.29946 1.30202 1.33220 1.34073 1.42408 1.44615 1.46671 1.51209 1.67371 1.73135 1.74816 7.65965 22.26574 22.29177 22.48247 22.50696 22.53204 22.55500 22.56652 22.57591 22.58774 22.59815 22.63705 22.65631 22.66395 22.67858 22.68870 22.74750 22.77838 22.79420 31.47248 31.51593 41.51798 41.54715 41.57166 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 Br O O O N N 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 0.027401 -0.264183 -0.286781 -0.415599 -0.402322 -0.366995 0.151925 -0.567160 0.252665 0.228581 -0.376771 0.533584 -0.320341 -0.046235 -0.373606 -0.351027 0.167981 -0.360681 -0.369356 -0.242481 -0.210501 -0.375719 -0.363120 0.406712 0.213793 0.217494 0.227315 0.253284 0.321580 0.317715 0.336674 0.285228 0.232891 0.253916 0.232217 0.226106 0.225608 0.221183 0.359024 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 Br O O O N N C C C C C C C C C C C C C C C C C C 0.027401 -0.264183 -0.286781 -0.056574 -0.084607 -0.030322 0.151925 -0.135873 0.252665 0.228581 0.103828 0.533584 0.001238 -0.046235 -0.088377 -0.118136 0.167981 -0.106764 -0.137139 -0.016375 0.015107 -0.375719 -0.141937 0.406712 0.00000 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