Gaussian 09 GINC-KIMIK2025 CBGUSER 000233167 EM64L-G09RevD.01 14-Dec-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 316.0400999999998 0 1 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15165.inp" -scrdir="/scratch/" chk=000233167.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 000233167 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 79 16 16 16 16 16 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 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 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 12 8 13 9 16 10 16 15 17 18 19 8 11 12 20 21 10 11 14 22 14 15 23 24 25 26 27 28 29 18 30 31 32 33 34 35 36 1.912 1.4442 1.4423 1.386 1.4672 1.3873 1.4665 1.4484 1.4504 1.4498 1.4379 1.509 1.4216 1.3945 1.1093 1.1107 1.4305 1.3732 1.3748 1.0928 1.4157 1.5287 1.1072 1.1062 1.089 1.1034 1.1042 1.0979 1.0982 1.5284 1.1068 1.103 1.1067 1.1025 1.0937 1.094 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 15 18 8 8 11 2 2 2 7 7 20 3 3 10 4 4 9 7 7 9 1 1 7 2 2 2 15 15 23 10 10 12 5 5 5 13 13 26 3 3 3 4 4 28 5 5 5 18 18 30 6 6 6 17 17 32 6 6 6 34 34 35 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 16 17 19 11 12 12 7 20 21 20 21 21 10 11 11 9 14 14 9 22 22 7 14 14 15 23 24 23 24 24 12 25 25 13 26 27 26 27 27 4 28 29 28 29 29 18 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 114.8496 106.1148 105.988 114.045 113.4231 118.4188 121.3433 120.2296 109.83 103.4883 110.2791 110.6483 112.1292 110.1301 109.8296 128.0871 122.0832 109.9806 128.0347 121.9846 116.8395 119.8871 123.2723 120.1094 116.5724 123.3149 112.8374 108.9562 101.3023 110.8068 112.3463 110.1958 115.5454 122.2542 122.2002 104.3263 111.2605 107.1038 111.8042 112.2589 109.8835 108.0828 107.8365 107.8556 107.8723 107.8987 117.0054 103.4323 109.6173 109.1852 111.0406 112.8834 110.427 103.3538 110.1156 109.0251 111.0408 112.9123 110.1717 110.727 110.6386 102.5436 111.3015 110.684 110.6344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 8 16 16 9 9 9 16 16 10 10 10 17 17 17 15 15 15 19 19 19 18 18 18 11 11 11 12 12 12 8 8 12 12 8 8 11 11 3 3 11 11 3 3 10 10 4 4 9 9 1 1 7 7 2 2 2 23 23 23 24 24 24 5 5 5 30 30 30 31 31 31 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 8 8 8 13 13 13 9 9 16 16 16 10 10 16 16 16 15 15 15 17 17 17 18 18 18 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 7 20 21 15 23 24 10 11 4 28 29 9 14 3 28 29 13 26 27 18 30 31 17 32 33 34 35 36 2 20 21 2 20 21 9 22 9 22 1 14 1 14 4 14 4 14 7 22 7 22 12 25 12 25 10 25 10 25 5 26 27 5 26 27 5 26 27 6 32 33 6 32 33 6 32 33 -107.1807 134.6558 16.8854 59.964 -63.5527 -179.7134 0.4213 -179.6636 -0.6499 -117.0224 115.7637 -0.3799 179.5159 0.633 116.9823 -115.7525 151.3687 30.6568 -89.4466 179.7616 61.2721 -59.8139 174.1809 55.5004 -65.4802 61.6132 -62.2751 179.7179 -13.934 99.6982 -136.9165 167.1152 -79.2527 44.1326 -179.5553 0.0802 -0.5923 179.0431 0.1329 179.4542 -178.7992 0.5221 -0.0269 -179.9301 -179.948 0.1487 -179.6308 0.7473 0.275 -179.3469 179.8743 -0.2689 -0.2412 179.6156 179.2517 -0.6052 -0.0918 -179.9487 -92.958 27.3902 151.4149 29.5281 149.8763 -86.099 153.2739 -86.3779 37.6468 -130.3031 -12.2662 112.0466 -12.8057 105.2313 -130.4559 111.8228 -130.1403 -5.8275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 216 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 36 36 36 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= 10878 NPrTT= 54720 LenC2= 9679 LenP2D= 31100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 3.91D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00142 0.00218 0.00404 0.00451 0.00859 0.01035 0.01175 0.01196 0.01432 0.01801 0.01835 0.01983 0.02030 0.02070 0.02117 0.02178 0.02267 0.02275 0.04973 0.05466 0.05625 0.05687 0.05780 0.05882 0.05927 0.06144 0.07188 0.07283 0.08067 0.09739 0.09982 0.10495 0.10828 0.11074 0.11261 0.11509 0.11754 0.11835 0.12051 0.12828 0.13456 0.13651 0.14033 0.14209 0.15766 0.15971 0.16032 0.16075 0.16256 0.17598 0.20075 0.22021 0.22224 0.23015 0.23413 0.23883 0.24100 0.24245 0.24690 0.24901 0.24932 0.25046 0.25361 0.29364 0.30044 0.31049 0.32310 0.32580 0.32591 0.32807 0.32938 0.32999 0.33082 0.33202 0.33277 0.33415 0.33545 0.33745 0.33904 0.33948 0.34156 0.34373 0.34438 0.34902 0.34992 0.35261 0.36794 0.37460 0.38277 0.38368 0.38824 0.39320 0.40546 0.40897 0.42895 0.45150 0.45535 0.46063 0.48493 0.49859 0.51187 RFO step: Lambda=-1.18895577D-08. 1 2 3 0.00267747 0.00000591 0.00000000 0.00000526 0.00000179 0.00000179 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 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 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 3.72930 2.77612 2.77628 2.68179 2.81004 2.67758 2.81489 2.76936 2.77389 2.76896 2.75989 2.88587 2.69510 2.67392 2.09345 2.08898 2.66485 2.63304 2.63683 2.06359 2.68406 2.89129 2.09817 2.08656 2.06251 2.10010 2.10580 2.07999 2.09048 2.88671 2.09916 2.09799 2.10060 2.09908 2.09982 2.09997 2.08129 2.01460 1.83327 1.82901 1.96748 1.95538 2.08366 2.13259 2.06648 1.95712 1.85144 1.93143 1.91237 1.91589 1.89359 1.92387 2.22831 2.13061 1.93197 2.22815 2.12272 2.06352 2.07414 2.14550 2.09245 2.03225 2.15845 2.00526 1.92681 1.81687 1.90081 1.91024 1.90039 2.02454 2.12837 2.13027 1.88511 1.93103 1.91970 1.92606 1.91033 1.89168 1.87754 1.90343 1.90343 1.90092 1.90072 1.97535 1.86066 1.93258 1.92817 1.92246 1.92309 1.89699 1.85285 1.93422 1.93733 1.92353 1.92224 1.89383 1.94468 1.94673 1.85659 1.89667 1.90971 1.90886 -1.87602 2.32015 0.26963 1.24243 -0.91517 -2.95210 0.13708 -3.03432 -0.21887 -2.27802 1.84005 -0.13748 3.03229 0.21866 2.27943 -1.84201 2.99491 0.88509 -1.20433 -3.08060 1.11140 -0.99114 -3.09826 1.09627 -1.00945 1.05646 -1.06654 3.13650 -0.19777 1.85322 -2.35217 2.97638 -1.25582 0.82197 -3.12036 0.01422 -0.01008 3.12449 -0.01111 3.12066 -3.12046 0.01131 0.00052 3.11592 -3.11323 0.00217 -3.10480 0.04412 0.00379 -3.13048 3.10919 -0.03277 -0.00145 3.13978 3.12667 -0.01456 -0.00541 3.13655 -1.33865 0.77427 2.85467 0.83271 2.94563 -1.25716 2.90848 -1.26179 0.81861 -3.10145 -1.00583 1.08310 -1.00374 1.09188 -3.10237 1.08898 -3.09859 -1.00965 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00009 0.00011 -0.00006 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 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-0.00003 0.00002 -0.00085 0.00088 0.00001 0.00086 0.00083 -0.00016 -0.00020 -0.00091 -0.00088 0.00013 0.00016 -0.00017 -0.00019 -0.00012 -0.00014 0.00019 0.00019 0.00021 0.00021 0.00021 0.00023 0.00018 0.00019 0.00021 0.00037 0.00038 0.00036 0.00030 0.00031 0.00029 0.00030 0.00031 0.00029 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00003 0.00002 0.00004 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 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-0.00016 0.00015 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00055 -0.00055 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00016 0.00014 0.00000 -0.00015 0.00012 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00002 -0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00005 0.00005 -0.00009 -0.00002 -0.00031 0.00006 0.00004 0.00006 0.00003 0.00009 0.00001 -0.00004 0.00009 0.00001 -0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00018 -0.00018 -0.00019 0.00006 0.00006 0.00005 0.00395 0.00301 -0.00635 -0.00629 -0.00646 -0.00399 -0.00304 0.00636 0.00629 0.00646 0.00186 0.00179 0.00180 0.00105 0.00105 0.00108 -0.00005 -0.00006 -0.00006 0.00010 0.00012 0.00011 -0.00020 -0.00018 -0.00020 -0.00019 -0.00018 -0.00020 0.00018 0.00025 0.00017 0.00025 0.00004 -0.00003 0.00005 -0.00003 0.00003 -0.00085 0.00090 0.00003 0.00087 0.00079 -0.00017 -0.00025 -0.00093 -0.00089 0.00012 0.00015 -0.00019 -0.00023 -0.00012 -0.00015 0.00027 0.00030 0.00025 0.00027 0.00030 0.00025 0.00024 0.00027 0.00022 0.00049 0.00052 0.00047 0.00046 0.00049 0.00044 0.00039 0.00042 0.00037 3.72930 2.77612 2.77627 2.68190 2.80995 2.67767 2.81481 2.76930 2.77389 2.76895 2.75989 2.88586 2.69510 2.67393 2.09345 2.08897 2.66493 2.63302 2.63681 2.06360 2.68406 2.89130 2.09817 2.08655 2.06252 2.10013 2.10581 2.07983 2.09063 2.88671 2.09916 2.09800 2.10060 2.09909 2.09983 2.09997 2.08129 2.01456 1.83272 1.82846 1.96747 1.95536 2.08364 2.13259 2.06651 1.95710 1.85146 1.93145 1.91236 1.91588 1.89358 1.92371 2.22845 2.13061 1.93182 2.22827 2.12273 2.06350 2.07414 2.14553 2.09246 2.03224 2.15845 2.00532 1.92679 1.81689 1.90079 1.91019 1.90040 2.02453 2.12840 2.13026 1.88514 1.93102 1.91975 1.92612 1.91025 1.89166 1.87723 1.90349 1.90348 1.90098 1.90075 1.97544 1.86067 1.93254 1.92826 1.92247 1.92307 1.89694 1.85287 1.93424 1.93734 1.92352 1.92222 1.89380 1.94468 1.94672 1.85658 1.89666 1.90971 1.90888 -1.87620 2.31997 0.26944 1.24249 -0.91511 -2.95206 0.14103 -3.03131 -0.22522 -2.28431 1.83359 -0.14147 3.02925 0.22502 2.28573 -1.83555 2.99677 0.88688 -1.20253 -3.07956 1.11245 -0.99006 -3.09832 1.09621 -1.00951 1.05656 -1.06642 3.13660 -0.19796 1.85304 -2.35237 2.97619 -1.25600 0.82178 -3.12018 0.01447 -0.00991 3.12474 -0.01107 3.12062 -3.12041 0.01128 0.00055 3.11507 -3.11233 0.00219 -3.10393 0.04491 0.00361 -3.13073 3.10826 -0.03366 -0.00133 3.13993 3.12648 -0.01479 -0.00553 3.13639 -1.33838 0.77457 2.85492 0.83298 2.94593 -1.25691 2.90872 -1.26152 0.81883 -3.10096 -1.00531 1.08358 -1.00328 1.09236 -3.10193 1.08937 -3.09817 -1.00928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.017817 0.002678 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.488178e-07 Optimization completed on the basis of negligible forces. -- 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 15 15 16 16 17 17 17 18 18 19 19 19 12 8 13 9 16 10 16 15 17 18 19 8 11 12 20 21 10 11 14 22 14 15 23 24 25 26 27 28 29 18 30 31 32 33 34 35 36 1.9735 1.4691 1.4691 1.4191 1.487 1.4169 1.4896 1.4655 1.4679 1.4653 1.4605 1.5271 1.4262 1.415 1.1078 1.1054 1.4102 1.3933 1.3954 1.092 1.4203 1.53 1.1103 1.1042 1.0914 1.1113 1.1143 1.1007 1.1062 1.5276 1.1108 1.1102 1.1116 1.1108 1.1112 1.1113 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 15 18 8 8 11 2 2 2 7 7 20 3 3 10 4 4 9 7 7 9 1 1 7 2 2 2 15 15 23 10 10 12 5 5 5 13 13 26 3 3 3 4 4 28 5 5 5 18 18 30 6 6 6 17 17 32 6 6 6 34 34 35 2 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 13 16 16 17 19 11 12 12 7 20 21 20 21 21 10 11 11 9 14 14 9 22 22 7 14 14 15 23 24 23 24 24 12 25 25 13 26 27 26 27 27 4 28 29 28 29 29 18 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 115.4278 105.0386 104.7946 112.7283 112.0351 119.3852 122.1886 118.4008 112.1349 106.0796 110.6629 109.5705 109.7724 108.4947 110.2296 127.673 122.0751 110.6936 127.6638 121.6227 118.2309 118.8395 122.9283 119.8885 116.4395 123.6698 114.8931 110.398 104.0992 108.9085 109.4486 108.8845 115.9976 121.9469 122.0555 108.0088 110.6401 109.9909 110.3554 109.4541 108.3853 107.5749 109.0583 109.0588 108.9149 108.9034 113.1795 106.6079 110.7288 110.4759 110.1488 110.1847 108.6895 106.1608 110.8224 111.0006 110.2101 110.136 108.5082 111.4218 111.5393 106.3745 108.671 109.4183 109.3697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 8 16 16 9 9 9 16 16 10 10 10 17 17 17 15 15 15 19 19 19 18 18 18 11 11 11 12 12 12 8 8 12 12 8 8 11 11 3 3 11 11 3 3 10 10 4 4 9 9 1 1 7 7 2 2 2 23 23 23 24 24 24 5 5 5 30 30 30 31 31 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 8 8 8 13 13 13 9 9 16 16 16 10 10 16 16 16 15 15 15 17 17 17 18 18 18 19 19 19 8 8 8 8 8 8 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 7 20 21 15 23 24 10 11 4 28 29 9 14 3 28 29 13 26 27 18 30 31 17 32 33 34 35 36 2 20 21 2 20 21 9 22 9 22 1 14 1 14 4 14 4 14 7 22 7 22 12 25 12 25 10 25 10 25 5 26 27 5 26 27 5 26 27 6 32 33 6 32 33 6 32 -107.4881 132.9349 15.4486 71.1861 -52.4354 -169.1431 7.8542 -173.8536 -12.5403 -130.5211 105.4272 -7.877 173.7374 12.5283 130.6019 -105.5395 171.5957 50.7117 -69.0028 -176.5056 63.6788 -56.788 -177.5175 62.8116 -57.8375 60.5307 -61.1082 179.708 -11.3313 106.1818 -134.7694 170.5338 -71.9531 47.0957 -178.7833 0.8146 -0.5776 179.0202 -0.6364 178.8004 -178.7889 0.6479 0.0296 178.5289 -178.3752 0.1241 -177.8919 2.5278 0.2169 -179.3634 178.1432 -1.8775 -0.0832 179.896 179.1448 -0.8344 -0.3099 179.7109 -76.6989 44.3624 163.5604 47.7108 168.7721 -72.0299 166.6435 -72.2952 46.9028 -177.6999 -57.63 62.0573 -57.51 62.5599 -177.7527 62.3942 -177.5359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 316.0400999999998 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.579208 0.000000 6.022174 5.036493 0.000000 5.325257 6.243535 2.374721 0.000000 4.319069 3.148949 6.171422 6.687486 0.000000 5.133668 6.376040 7.987873 7.603490 3.375644 0.000000 2.876657 2.416886 3.715330 4.145865 3.523440 5.790550 0.000000 3.159704 1.444235 4.993512 5.653041 3.049200 5.813902 1.508960 0.000000 4.655614 4.063468 1.386030 2.308043 5.117246 6.977309 2.381056 3.759091 0.000000 4.111689 4.970761 2.304920 1.387251 5.493323 6.712976 2.775456 4.284352 1.430521 0.000000 4.210393 2.696239 2.480918 3.608999 4.194751 6.581893 1.421598 2.517876 1.373214 2.453345 0.000000 1.911965 3.720256 4.113395 3.698969 4.046880 5.487826 1.394471 2.531911 2.743768 2.360685 2.441641 0.000000 5.212472 1.442263 5.804969 7.018944 2.351710 5.727019 3.374928 2.432410 4.910764 5.786841 3.643649 4.535438 0.000000 2.842780 4.879040 3.607186 2.482888 5.064788 6.002171 2.473313 3.853968 2.453555 1.374800 2.888127 1.415689 5.673617 0.000000 5.066739 2.475609 5.411942 6.414829 1.448356 4.580883 3.361908 2.972700 4.557558 5.282923 3.559819 4.276922 1.528739 5.204436 0.000000 6.385842 6.298919 1.467231 1.466546 7.075220 8.365399 4.601779 6.030472 2.280956 2.279463 3.629536 4.576549 7.053127 3.629554 6.505249 0.000000 4.053320 4.171469 5.970364 6.051999 1.450361 2.337010 3.699730 3.757117 4.933852 4.992650 4.361276 3.782847 3.638261 4.495038 2.431689 6.607923 0.000000 3.903040 5.124853 7.229533 6.970406 2.338709 1.449797 4.569287 4.451490 6.085646 5.900079 5.519202 4.337498 4.622559 5.096344 3.691990 7.742350 1.528434 0.000000 5.772965 7.499670 9.317448 8.761517 4.533299 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1.17434 0.81390 0.77228 0.30098 0.83165 0.90100 0.84927 0.08447 0.00749 0.07494 1.17434 0.81393 0.77370 0.29910 0.83918 0.91829 0.82449 0.07770 0.02318 0.07781 1.17427 0.81403 0.74345 0.56004 0.84391 0.96451 0.84770 0.14326 0.24116 0.14528 1.17439 0.81390 0.73054 0.76351 0.83419 0.89802 0.83994 0.18946 0.06170 0.17303 1.17440 0.81414 0.74949 0.59220 0.79591 0.91748 0.88198 0.10763 0.17646 0.11136 1.17427 0.81408 0.74627 0.51817 0.85054 0.95427 0.85402 0.10988 0.18269 0.10827 1.17438 0.81412 0.74875 0.60867 0.88715 0.80559 0.91318 0.16332 0.06097 0.10782 1.17459 0.81395 0.77979 0.61007 0.93689 0.63893 0.93541 0.13783 0.05286 0.13679 1.17440 0.81410 0.75152 0.61695 0.95550 0.77661 0.86525 0.16276 0.03559 0.12328 1.17442 0.81415 0.75248 0.60848 0.85167 0.93386 0.80947 0.09881 0.15366 0.08199 1.17433 0.81432 0.75250 0.64579 0.81531 0.87468 0.96287 0.11089 0.14087 0.20781 0.51174 0.23540 0.50441 0.24238 0.50324 0.18013 0.51176 0.26854 0.51486 0.27593 0.50922 0.21393 0.51500 0.25386 0.51681 0.26661 0.51664 0.24200 0.51648 0.24150 0.51269 0.25589 0.51970 0.25606 0.51274 0.26906 0.51869 0.26768 0.51952 0.27771 0.51917 0.27636 0.51598 0.25380 -0.2809 -0.1828 -1.3683 1.4087 -110.7118 -120.4680 -121.3281 -1.7190 9.9417 -3.0892 6.7908 -2.9654 -3.8255 -1.7190 9.9417 -3.0892 -129.0928 48.8043 -45.8528 -1.3730 -17.8555 -23.2947 -63.3449 18.3827 -13.2499 -2.1576 -4546.7863 -1965.1872 -1378.1603 -32.2585 -63.2955 171.1796 -105.4574 -139.7470 -96.0793 -1151.4327 -1023.3515 -636.2574 -17.3760 -103.2172 58.8432 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 0 316.0400999999998 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694576 0.000000 6.132887 5.165046 0.000000 5.423673 6.391187 2.401600 0.000000 4.531820 3.103448 5.630547 6.274078 0.000000 5.602714 6.519616 6.547236 6.152434 3.668970 0.000000 2.946132 2.486143 3.778551 4.219340 3.284113 5.463592 0.000000 3.239098 1.469060 5.071565 5.744357 3.044269 6.012815 1.527138 0.000000 4.731495 4.185292 1.419143 2.325596 4.652499 5.829961 2.419788 3.818240 0.000000 4.195134 5.085049 2.320898 1.416914 5.115284 5.572961 2.817494 4.344430 1.410180 0.000000 4.273123 2.794788 2.524343 3.647767 3.761028 5.796700 1.426186 2.550203 1.393344 2.452921 0.000000 1.973461 3.812407 4.163500 3.750460 3.917391 5.185112 1.414978 2.576146 2.758370 2.387851 2.440463 0.000000 5.379805 1.469143 5.942800 7.200297 2.423829 6.074057 3.470834 2.483932 5.055900 5.940676 3.753177 4.673578 0.000000 2.899657 4.979749 3.643942 2.524037 4.831200 5.253796 2.499596 3.901071 2.449292 1.395351 2.881715 1.420344 5.823300 0.000000 5.523513 2.528161 5.478333 6.661650 1.465480 4.832487 3.587581 3.166694 4.711261 5.536292 3.663952 4.620772 1.530003 5.537390 0.000000 6.491281 6.443588 1.487010 1.489573 6.641255 6.879877 4.671498 6.114906 2.306571 2.303122 3.672202 4.628554 7.249283 3.671334 6.714696 0.000000 5.086980 4.368593 5.533318 5.949488 1.467878 2.393015 3.998853 4.223803 4.737927 5.026933 4.239359 4.336602 3.758460 4.869860 2.442239 6.353114 0.000000 4.488309 5.231304 6.151690 5.965740 2.402073 1.465273 4.331027 4.670882 5.209358 5.082666 4.882757 4.178874 4.807958 4.598654 3.744892 6.696052 1.527579 0.000000 5.715839 7.565454 7.423078 6.575754 4.825006 1.460473 6.236792 6.839885 6.645787 6.100574 6.729847 5.649771 7.231216 5.574586 6.118386 7.526411 3.728278 2.426055 0.000000 3.295690 2.070477 5.627183 6.208883 4.106703 6.992948 2.166278 1.107805 4.375739 4.818176 3.179070 2.963460 3.257278 4.283056 4.190380 6.601923 5.306222 5.638454 7.711223 0.000000 2.921270 2.127492 5.805075 6.240791 2.544726 5.463910 2.167096 1.105439 4.508503 4.841098 3.348417 2.805054 2.526768 4.182993 3.053516 6.769400 3.787899 4.037595 6.216081 1.796153 0.000000 5.120497 2.372500 2.862085 4.513261 3.870533 6.347789 2.174611 2.728074 2.188166 3.455844 1.092006 3.426466 3.292658 3.973558 3.349488 4.237019 4.491360 5.406041 7.422328 3.344542 3.613973 0.000000 5.243170 2.127961 6.851086 7.876215 2.562167 6.169769 3.937981 2.710060 5.839761 6.557462 4.536092 4.953682 1.110302 6.219773 2.162100 8.083265 3.998623 4.815040 7.212074 3.339287 2.355222 4.236168 0.000000 6.418287 2.041537 6.376517 7.903579 3.372807 6.961597 4.333493 3.362958 5.667041 6.704050 4.374495 5.628419 1.104159 6.730132 2.164501 7.772653 4.587087 5.772053 8.188720 3.973184 3.558112 3.673080 1.801534 0.000000 2.998993 5.962613 4.499678 2.845559 5.581113 5.446839 3.488866 4.778959 3.446754 2.179427 3.973146 2.203208 6.763082 1.091434 6.443525 4.223146 5.497634 4.945505 5.479852 5.077362 4.918724 5.064961 7.061001 7.715068 0.000000 5.780255 2.702266 4.551332 5.963815 2.128579 4.939814 3.426125 3.398951 3.980986 4.957910 3.078614 4.519434 2.181479 5.224861 1.111327 5.838451 2.647429 4.040555 6.277574 4.426148 3.580313 2.662173 3.085086 2.593730 6.195416 0.000000 6.496481 3.451673 6.341308 7.593161 2.122727 5.086940 4.699970 4.209811 5.702161 6.540559 4.720392 5.693330 2.172173 6.574170 1.114342 7.583295 2.781892 4.153294 6.428914 5.190069 3.992511 4.322777 2.576464 2.416712 7.448289 1.804993 0.000000 7.272394 7.145024 2.119334 2.119738 7.009557 6.846400 5.473814 6.900031 3.117394 3.113468 4.440368 5.433036 7.792204 4.439442 7.075961 1.100681 6.514710 6.880210 7.500964 7.489072 7.481359 4.922594 8.650957 8.285709 4.906168 6.147190 7.838643 0.000000 6.983692 6.944559 2.123498 2.123741 7.513806 7.934587 5.212637 6.616399 2.940535 2.936557 4.218696 5.169297 7.894211 4.216243 7.520276 1.106232 7.347349 7.686489 8.536771 6.949201 7.369754 4.718381 8.738965 8.363679 4.704130 6.644416 8.424466 1.842222 0.000000 6.125324 5.051981 6.330151 6.879803 2.131399 2.620085 5.032600 5.117847 5.678864 6.044027 5.177135 5.443065 4.172326 5.960756 2.748205 7.179502 1.110828 2.176338 4.010553 6.203165 4.643211 5.281157 4.361312 4.835226 6.570406 3.028225 2.625356 7.227141 8.200578 0.000000 5.285934 4.419010 4.577675 5.105757 2.127765 2.661348 3.777073 4.330177 3.953341 4.317389 3.679747 4.147082 4.042040 4.436650 2.690163 5.378860 1.110211 2.176332 4.014406 5.417566 4.160336 3.952437 4.537647 4.788735 5.133253 2.413435 3.161140 5.469934 6.400804 1.804681 0.000000 4.618571 5.497180 7.135996 6.951968 2.632461 2.130875 4.877255 4.916693 6.109895 5.986276 5.622695 4.730091 4.929462 5.339980 4.033760 7.726031 2.177693 1.111589 2.725250 5.810858 4.080523 6.092475 4.686564 5.900568 5.627211 4.586915 4.311096 7.960639 8.685892 2.537039 3.100235 0.000000 3.504471 4.975069 5.639812 5.198595 2.667978 2.132479 3.622111 4.156968 4.565843 4.249307 4.315943 3.210946 4.865754 3.590698 4.022398 6.081508 2.176145 1.110788 2.688454 5.033582 3.596926 5.014631 4.905684 5.902483 3.879611 4.222785 4.674646 6.387747 7.009593 3.099140 2.504970 1.803716 0.000000 5.036926 7.454096 7.021915 5.889010 5.022031 2.133806 5.820300 6.564242 6.182209 5.444687 6.373797 5.024033 7.334335 4.804835 6.348583 6.988127 4.081728 2.714722 1.111179 7.346270 6.008257 7.188251 7.342494 8.344483 4.558523 6.444854 6.831509 7.044511 7.937113 4.615092 4.234045 3.128044 2.500023 0.000000 5.846681 7.840745 8.301888 7.493320 5.031365 2.135314 6.689390 7.086252 7.419717 6.897543 7.347876 6.108512 7.410315 6.219837 6.394583 8.480839 4.114377 2.721074 1.111254 7.910918 6.320397 8.010744 7.225095 8.382086 6.100805 6.731801 6.631686 8.522333 9.471549 4.297095 4.647195 2.547717 3.076381 1.805605 0.000000 6.726982 8.472070 7.869635 6.961738 5.695426 2.062263 7.122577 7.811872 7.251977 6.685461 7.474498 6.540035 8.107544 6.303495 6.893634 7.857077 4.454736 3.349258 1.101370 8.709891 7.240739 8.151052 8.151021 9.017068 6.161632 6.959663 7.125467 7.683925 8.886932 4.579365 4.600725 3.706481 3.680031 1.805957 1.805476 0.000000 0.2480499 0.2100410 0.2068484 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10878 NPrTT= 54720 LenC2= 9812 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 218 218 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -893.630960532228 -893.678587074267 -0.047626542038 -893.836389212944 -0.157802138678 -893.842473641289 -0.006084428344 -893.864329972345 -0.021856331056 -893.865738979900 -0.001409007555 -893.865795952768 -0.000056972868 -893.865808413460 -0.000012460692 -893.865809679892 -0.000001266432 -893.865809906667 -0.000000226775 -893.865809914415 -0.000000007748 -893.865809916664 -0.000000002249 -893.865809916735 -0.000000000071 -893.865809916733 0.000000000002 -893.865809917 14 8.818311503022e+02 -4.998509562165e+03 1.766327721318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 939524096 MDV= 616122875 LenX= 616122875 LenY= 616071809 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.10514733e-01 -7.19055929e-02 -5.38333607e-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 35 8 8 8 8 8 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 1 1 0.011702421 -0.012609195 0.012962265 -0.010265642 0.009048558 0.006972730 -0.007111173 0.014793096 -0.005742124 -0.005086842 -0.014719447 -0.007014534 0.000875075 -0.002719423 0.008863295 -0.001016074 0.003465436 -0.009939268 0.004109809 0.004351840 0.004238254 0.000561497 0.001370284 0.012036344 0.003539898 -0.021834846 0.001284593 0.001196969 0.021057207 0.003341685 0.001764045 0.005458070 0.004436299 -0.007694572 -0.002333089 -0.007098340 -0.006547149 0.017360278 -0.004485211 0.003629084 -0.007883672 0.003250008 0.010062582 0.007418075 0.003849861 -0.004929373 0.001075476 -0.004799901 0.003344358 0.000605030 0.009830222 -0.000444809 -0.003587630 -0.015051403 -0.000901612 0.002108839 -0.014040740 0.001628203 -0.007230731 -0.000110819 -0.004718127 -0.001178705 0.001508388 0.000932533 -0.001455534 0.000463365 0.005383243 0.001372313 -0.004758251 0.006745688 0.000382270 -0.002127956 0.000087666 -0.001642995 -0.000259967 -0.003289062 0.002468726 -0.000760648 -0.002223890 0.006322673 -0.003250634 -0.006144286 0.000144454 -0.004678793 -0.004648068 0.000305961 -0.006035901 0.001832918 -0.005405958 -0.001694203 -0.003125431 -0.002533132 -0.003144215 -0.002678779 0.003298312 0.002541190 -0.003212032 -0.002004788 0.005010140 0.000804952 -0.010618209 0.005627498 0.008412289 0.001035073 0.007730063 0.007423689 -0.005684619 0.001046709 0.021834846 0.006735708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.886701089766 -893.886853146779 -0.000152057014 -893.886853722498 -0.000000575719 -893.886854236295 -0.000000513797 -893.886854741719 -0.000000505423 -893.886854777404 -0.000000035685 -893.886854779314 -0.000000001910 -893.886854779558 -0.000000000244 -893.886854779575 -0.000000000017 -893.886854779595 -0.000000000020 -893.886854780 10 8.809080974555e+02 -4.989060911811e+03 1.762245767465e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=329172697. IVT= 173197 IEndB= 173197 NGot= 939524096 MDV= 616122875 LenX= 616122875 LenY= 616071809 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817491 -18.816426 -18.767097 -18.766209 -18.760482 -10.023177 -9.978604 -9.976452 -9.965395 -9.950679 -9.949036 -9.947941 -9.941148 -9.937949 -9.933724 -9.931358 -9.929107 -9.918866 -1.034693 -0.951204 -0.943562 -0.931261 -0.925317 -0.809039 -0.754556 -0.719541 -0.702318 -0.686426 -0.668813 -0.639502 -0.608254 -0.593708 -0.573344 -0.556446 -0.541762 -0.539764 -0.476304 -0.470034 -0.468396 -0.458041 -0.453721 -0.441133 -0.430208 -0.425057 -0.412084 -0.404646 -0.401482 -0.396559 -0.389307 -0.383977 -0.374213 -0.367663 -0.361841 -0.349229 -0.339522 -0.329955 -0.325826 -0.321588 -0.318650 -0.315117 -0.301678 -0.277623 -0.265714 -0.264269 -0.255984 -0.252219 -0.225104 -0.216959 -0.207854 -0.200096 -0.188317 -0.052077 -0.048640 -0.037134 0.021023 0.024792 0.037247 0.038624 0.044440 0.054841 0.055851 0.075426 0.079407 0.086653 0.097233 0.098376 0.104198 0.112002 0.118860 0.125177 0.133250 0.140245 0.151943 0.156597 0.158757 0.162050 0.171918 0.173672 0.173823 0.176511 0.181033 0.184100 0.188064 0.196224 0.199649 0.209569 0.218287 0.225659 0.229661 0.234183 0.238428 0.244459 0.247440 0.252227 0.265991 0.272198 0.280365 0.291526 0.294270 0.299726 0.318312 0.319940 0.329118 0.332850 0.335104 0.342339 0.351072 0.360160 0.366376 0.368362 0.373368 0.379204 0.383682 0.389960 0.399036 0.409297 0.411919 0.428287 0.432301 0.443395 0.449968 0.454076 0.464491 0.467840 0.480271 0.494278 0.508738 0.526590 0.539951 0.556391 0.584458 0.602890 0.615318 0.636198 0.673242 0.707744 0.721002 0.747102 0.755679 0.770630 0.791551 0.801644 0.805077 0.813832 0.818417 0.836896 0.853179 0.856080 0.895488 0.907214 0.910794 0.923759 0.935497 0.958772 0.964792 0.975170 0.991788 0.997779 1.008279 1.012801 1.023175 1.054323 1.061391 1.063479 1.071790 1.083509 1.090560 1.105145 1.123675 1.151511 1.151883 1.168065 1.179565 1.197802 1.226229 1.239411 1.253732 1.299633 1.315167 1.405398 1.422196 1.686480 1.718964 1.748000 1.756227 1.789160 7.876191 22.260820 22.449639 22.469671 22.497515 22.507704 22.538327 22.567605 22.573558 22.604589 22.632879 22.662634 22.693541 22.781385 41.512497 41.517922 41.528162 41.539907 41.542714 29.116429 29.116409 29.118100 29.118225 29.118687 15.959639 15.953806 15.953618 15.956955 15.958746 15.958509 15.957922 15.958441 15.958407 15.958980 15.955047 15.954255 15.953784 2.305055 2.814592 2.404838 2.489456 2.560083 1.437665 0.967912 1.592438 1.643787 1.551372 1.671854 1.712024 1.776955 1.788174 1.561949 1.808711 1.460612 1.611685 1.413881 1.398962 1.558127 1.409147 1.343306 1.317460 1.417410 1.259280 1.280980 1.337280 1.493663 1.341039 1.454594 1.435464 1.311753 1.249849 1.257350 1.366768 1.435831 2.257351 1.479535 1.654126 1.324001 2.164654 1.235114 2.054654 1.723784 2.061467 1.089161 1.305244 1.384551 2.184289 2.175464 2.227027 1.866365 1.481390 1.528230 1.708810 1.835089 1.849743 1.243706 1.073031 0.805738 1.367989 1.706285 1.741832 1.699664 1.605450 1.604301 1.526585 1.293485 1.357415 1.540592 1.408234 1.424307 1.605041 1.376232 1.447182 1.555766 1.545779 1.539589 1.439975 1.665881 1.167608 1.551476 1.306272 1.314239 2.020958 1.535296 1.809325 1.645283 1.370287 1.072594 1.501871 1.559133 1.206458 1.473762 1.473007 1.272304 1.636989 1.636834 1.747763 1.817039 1.311328 1.427264 1.929398 1.600710 1.829800 2.007371 1.733116 1.839068 1.716805 1.989404 2.255511 1.806035 1.890518 1.821294 2.018312 1.954372 1.825887 1.536202 1.957299 1.595359 2.085830 1.821736 2.064935 1.935634 2.231761 1.431136 1.490116 2.016498 1.750491 1.940527 2.504984 1.956540 2.876729 2.833667 2.325478 2.310531 2.284965 2.214110 2.648369 2.618832 2.370849 2.640562 2.580434 2.496728 2.544724 2.658323 2.808659 2.734948 2.700548 3.017370 2.853396 2.928347 2.834673 2.847421 2.791887 2.876476 2.701224 2.828495 2.883977 2.942304 2.918542 2.635282 2.840555 2.617667 2.595850 2.711921 2.785613 2.878510 2.814622 2.712517 2.799022 2.936640 2.843760 2.784243 2.711049 2.851047 2.772625 3.107116 2.996325 2.847892 2.860498 2.880231 5.147981 5.214353 5.174153 5.497656 5.190618 3.498419 57.403026 57.393705 57.400863 57.399678 57.401979 57.401957 57.401228 57.382791 57.388581 57.388988 57.392529 57.399659 57.383417 105.848967 105.846698 105.845964 105.839525 105.841300 8.809080974555D+02 PT8301.299S 2017-12-14T19:02:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Br O O O O O 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 H H 0.002836 -0.264300 -0.246864 -0.245448 -0.299559 -0.289229 0.587952 -0.452637 0.189684 0.178278 -0.477613 -0.478683 -0.321067 -0.312449 -0.283966 -0.217100 -0.275969 -0.278977 -0.499382 0.252858 0.253214 0.316631 0.219703 0.209209 0.276843 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.21377 0.78773 1.26324 1.28940 1.10866 0.47785 0.46869 0.33009 0.02449 0.03073 0.02091 1.13236 0.85942 0.94279 0.90268 1.07991 1.02297 1.31287 0.31494 0.24591 0.46278 1.13242 0.85925 0.95445 0.91052 1.22496 1.09497 1.08406 0.38985 0.31844 0.29485 1.13242 0.85925 0.95462 0.91005 1.20820 1.12429 1.07127 0.37318 0.35165 0.27685 1.13237 0.85941 0.94081 0.92276 1.29606 1.02759 1.09035 0.43195 0.24210 0.35165 1.13239 0.85941 0.94496 0.90748 1.30893 1.00815 1.09227 0.44501 0.22845 0.35573 1.17438 0.81396 0.75677 0.38418 0.81698 0.89656 0.87160 0.09064 -0.32676 -0.05852 1.17437 0.81410 0.73954 0.68902 0.97702 0.72041 0.90539 0.17775 0.07297 0.16218 1.17437 0.81391 0.77025 0.31863 0.83679 0.92828 0.80091 0.14994 -0.02297 0.03242 1.17437 0.81395 0.77111 0.31908 0.85390 0.88494 0.82898 0.14355 0.01770 0.00856 1.17430 0.81404 0.74461 0.57186 0.82109 0.95989 0.86060 0.19094 0.21949 0.12998 1.17448 0.81392 0.73374 0.75851 0.83087 0.90556 0.79311 0.23112 0.06894 0.10741 1.17442 0.81415 0.74591 0.61217 0.76731 0.91095 0.90764 0.09609 0.17813 0.12013 1.17430 0.81410 0.74742 0.52860 0.83000 0.95197 0.86080 0.16548 0.17884 0.05544 1.17442 0.81417 0.74758 0.60082 0.92175 0.74617 0.91931 0.15692 0.04005 0.10317 1.17462 0.81398 0.77759 0.62007 0.93009 0.63389 0.92712 0.14230 0.05191 0.13161 1.17441 0.81415 0.74872 0.60208 0.94375 0.86230 0.77972 0.17728 0.06229 0.08334 1.17441 0.81414 0.74667 0.61960 0.93684 0.86398 0.78517 0.19003 0.06995 0.07973 1.17437 0.81435 0.74895 0.65890 0.93514 0.73063 0.96204 0.18642 0.06894 0.21427 0.51191 0.23883 0.50777 0.24641 0.50483 0.19482 0.51070 0.28312 0.51387 0.26701 0.50796 0.21824 0.51197 0.28078 0.51211 0.29134 0.51449 0.24277 0.51407 0.25105 0.51359 0.28070 0.51313 0.27796 0.51314 0.28616 0.51353 0.26402 0.51220 0.28104 0.51245 0.28505 0.51409 0.25360 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 Br O O O O O 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 H H -0.015556 -0.276628 -0.263775 -0.261776 -0.295046 -0.282784 0.580194 -0.432757 0.197473 0.183850 -0.486809 -0.417661 -0.326915 -0.306931 -0.224368 -0.203195 -0.248044 -0.280519 -0.494025 0.249257 0.245817 0.300345 0.206172 0.219126 0.273804 0.207252 0.196544 0.242740 0.234881 0.205710 0.208907 0.200697 0.222452 0.206758 0.202501 0.232309 0.00000 1.84414883e-01 8.28900575e-02 -5.18409583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4687 0.2107 -1.3177 1.4143 -114.0563 -114.4081 -122.4666 3.0588 8.7003 1.0779 2.9207 2.5689 -5.4896 3.0588 8.7003 1.0779 -163.2270 62.2754 -80.5357 5.1554 -5.3635 -33.7017 -73.6253 13.2847 -29.0330 -1.6856 -3461.5497 -2302.7914 -2061.1057 -98.1252 -11.1524 -44.3789 -211.1426 -20.2653 -163.0403 -908.3214 -927.1598 -797.7020 -18.5837 -77.6382 13.7572 0 -893.8868548 4.265E-9 8.304E-6 2.171483,1.9098931,-4.0813761,2.2741769,6.4684403,0.8014265 C01 [X(C13H17Br1O5)] 0.1844149 0.0828901 -0.5184096 @ -0.000000869 0.000001865 0.000004009 0.000003616 0.000005180 -0.000006444 0.000031960 -0.000001055 0.000010368 0.000022174 0.000018597 0.000005917 -0.000003085 0.000009690 -0.000014542 -0.000007637 -0.000007684 -0.000003405 0.000000999 0.000003392 -0.000000223 0.000003835 0.000008744 0.000000284 -0.000019839 0.000007108 -0.000010837 -0.000017886 -0.000006546 -0.000005922 0.000002082 0.000006614 0.000005195 0.000001728 0.000005947 0.000001486 -0.000004203 0.000007287 0.000002482 -0.000006824 0.000004275 0.000001598 0.000020829 -0.000025703 0.000000087 -0.000013555 0.000000260 0.000013975 -0.000001624 0.000002163 0.000016566 0.000008989 -0.000011043 -0.000008928 -0.000006205 -0.000001950 -0.000000242 0.000004396 0.000003274 0.000000487 0.000002064 0.000000806 -0.000000518 0.000004661 0.000004993 -0.000002840 0.000008941 -0.000000755 -0.000003558 0.000012853 -0.000000908 -0.000006453 -0.000004713 0.000002980 0.000005334 0.000000575 0.000001162 -0.000006774 0.000003622 -0.000000630 -0.000007092 -0.000013026 0.000001530 0.000003874 -0.000009496 0.000004995 0.000001172 0.000002829 -0.000007328 -0.000006402 0.000000051 -0.000005431 -0.000004186 -0.000002897 -0.000005884 0.000002678 -0.000006007 -0.000000573 0.000002306 -0.000009046 -0.000007936 0.000003860 -0.000002764 -0.000009189 0.000004655 -0.000006527 -0.000008251 0.000002036 316.0400999999998 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000233167 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17BrO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.0400999999998 0 1 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17274.inp" -scrdir="/scratch/" chk=000233167-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 000233167 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 79 16 16 16 16 16 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 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 3 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 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 (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| 0.000165 0.000051 0.102101 0.028816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.853116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1452.0202369297 225 519 225 71 71 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 36 36 36 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 0 316.0400999999998 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694576 0.000000 6.132887 5.165046 0.000000 5.423674 6.391187 2.401599 0.000000 4.531819 3.103448 5.630547 6.274078 0.000000 5.602714 6.519617 6.547236 6.152434 3.668970 0.000000 2.946132 2.486143 3.778551 4.219340 3.284113 5.463592 0.000000 3.239097 1.469060 5.071565 5.744357 3.044269 6.012815 1.527138 0.000000 4.731494 4.185292 1.419143 2.325596 4.652498 5.829961 2.419788 3.818240 0.000000 4.195134 5.085049 2.320898 1.416914 5.115283 5.572960 2.817493 4.344429 1.410180 0.000000 4.273122 2.794788 2.524343 3.647767 3.761028 5.796700 1.426185 2.550202 1.393343 2.452921 0.000000 1.973461 3.812406 4.163500 3.750461 3.917391 5.185113 1.414978 2.576145 2.758370 2.387851 2.440463 0.000000 5.379805 1.469143 5.942801 7.200298 2.423829 6.074058 3.470834 2.483932 5.055900 5.940676 3.753178 4.673578 0.000000 2.899657 4.979749 3.643942 2.524038 4.831200 5.253795 2.499596 3.901070 2.449292 1.395351 2.881715 1.420344 5.823300 0.000000 5.523513 2.528161 5.478334 6.661650 1.465479 4.832487 3.587581 3.166694 4.711261 5.536292 3.663953 4.620772 1.530003 5.537389 0.000000 6.491281 6.443588 1.487009 1.489573 6.641254 6.879877 4.671498 6.114905 2.306571 2.303123 3.672202 4.628554 7.249283 3.671335 6.714696 0.000000 5.086979 4.368592 5.533318 5.949488 1.467877 2.393016 3.998852 4.223802 4.737927 5.026933 4.239358 4.336602 3.758460 4.869860 2.442239 6.353113 0.000000 4.488308 5.231303 6.151689 5.965740 2.402073 1.465273 4.331026 4.670881 5.209358 5.082666 4.882757 4.178874 4.807959 4.598653 3.744892 6.696052 1.527579 0.000000 5.715839 7.565454 7.423077 6.575754 4.825006 1.460472 6.236791 6.839885 6.645786 6.100573 6.729847 5.649771 7.231216 5.574586 6.118385 7.526410 3.728278 2.426055 0.000000 3.295690 2.070478 5.627184 6.208883 4.106704 6.992949 2.166278 1.107806 4.375739 4.818175 3.179070 2.963459 3.257279 4.283055 4.190381 6.601923 5.306222 5.638454 7.711222 0.000000 2.921269 2.127492 5.805075 6.240791 2.544727 5.463911 2.167095 1.105439 4.508503 4.841097 3.348417 2.805053 2.526768 4.182992 3.053516 6.769400 3.787899 4.037595 6.216081 1.796152 0.000000 5.120497 2.372500 2.862085 4.513262 3.870533 6.347789 2.174610 2.728074 2.188166 3.455844 1.092006 3.426466 3.292659 3.973558 3.349488 4.237019 4.491359 5.406041 7.422328 3.344543 3.613973 0.000000 5.243170 2.127962 6.851086 7.876216 2.562167 6.169769 3.937982 2.710061 5.839761 6.557463 4.536093 4.953682 1.110302 6.219773 2.162100 8.083265 3.998623 4.815041 7.212074 3.339288 2.355223 4.236168 0.000000 6.418287 2.041537 6.376518 7.903579 3.372808 6.961598 4.333493 3.362959 5.667041 6.704050 4.374496 5.628419 1.104159 6.730132 2.164501 7.772653 4.587087 5.772053 8.188720 3.973185 3.558113 3.673080 1.801534 0.000000 2.998993 5.962613 4.499678 2.845560 5.581113 5.446839 3.488866 4.778958 3.446754 2.179427 3.973146 2.203209 6.763082 1.091435 6.443525 4.223147 5.497633 4.945504 5.479851 5.077361 4.918723 5.064961 7.061001 7.715068 0.000000 5.780254 2.702266 4.551333 5.963816 2.128579 4.939815 3.426124 3.398950 3.980987 4.957910 3.078615 4.519434 2.181479 5.224860 1.111327 5.838451 2.647428 4.040555 6.277574 4.426149 3.580313 2.662173 3.085086 2.593730 6.195417 0.000000 6.496481 3.451673 6.341308 7.593161 2.122727 5.086941 4.699969 4.209811 5.702161 6.540559 4.720392 5.693330 2.172172 6.574170 1.114342 7.583295 2.781892 4.153295 6.428914 5.190069 3.992511 4.322777 2.576464 2.416712 7.448289 1.804992 0.000000 7.272394 7.145024 2.119333 2.119737 7.009556 6.846399 5.473813 6.900031 3.117394 3.113468 4.440368 5.433036 7.792204 4.439442 7.075961 1.100680 6.514710 6.880209 7.500964 7.489072 7.481359 4.922593 8.650957 8.285709 4.906169 6.147190 7.838643 0.000000 6.983692 6.944559 2.123497 2.123741 7.513806 7.934587 5.212637 6.616399 2.940535 2.936557 4.218696 5.169297 7.894212 4.216243 7.520276 1.106233 7.347349 7.686489 8.536770 6.949201 7.369754 4.718381 8.738965 8.363679 4.704130 6.644416 8.424466 1.842222 0.000000 6.125324 5.051981 6.330151 6.879803 2.131399 2.620085 5.032600 5.117846 5.678864 6.044027 5.177135 5.443065 4.172326 5.960756 2.748205 7.179502 1.110828 2.176338 4.010553 6.203165 4.643211 5.281156 4.361312 4.835227 6.570406 3.028225 2.625357 7.227140 8.200578 0.000000 5.285933 4.419009 4.577675 5.105757 2.127764 2.661349 3.777072 4.330176 3.953340 4.317389 3.679747 4.147082 4.042040 4.436650 2.690162 5.378859 1.110211 2.176332 4.014406 5.417565 4.160336 3.952436 4.537646 4.788735 5.133253 2.413435 3.161140 5.469933 6.400804 1.804681 0.000000 4.618571 5.497179 7.135996 6.951969 2.632460 2.130875 4.877255 4.916693 6.109895 5.986276 5.622695 4.730091 4.929462 5.339980 4.033760 7.726031 2.177693 1.111589 2.725251 5.810858 4.080523 6.092475 4.686564 5.900568 5.627211 4.586914 4.311096 7.960638 8.685892 2.537039 3.100234 0.000000 3.504471 4.975069 5.639811 5.198596 2.667977 2.132479 3.622111 4.156967 4.565842 4.249306 4.315943 3.210946 4.865754 3.590698 4.022398 6.081508 2.176144 1.110787 2.688454 5.033582 3.596926 5.014631 4.905684 5.902484 3.879611 4.222785 4.674646 6.387747 7.009593 3.099140 2.504970 1.803716 0.000000 5.036926 7.454096 7.021914 5.889010 5.022031 2.133806 5.820300 6.564241 6.182209 5.444687 6.373797 5.024033 7.334336 4.804835 6.348583 6.988127 4.081728 2.714721 1.111178 7.346270 6.008257 7.188251 7.342494 8.344483 4.558523 6.444854 6.831509 7.044511 7.937113 4.615091 4.234045 3.128045 2.500023 0.000000 5.846681 7.840745 8.301888 7.493320 5.031365 2.135315 6.689390 7.086252 7.419717 6.897543 7.347876 6.108512 7.410316 6.219837 6.394583 8.480839 4.114377 2.721074 1.111255 7.910918 6.320398 8.010744 7.225095 8.382086 6.100805 6.731801 6.631687 8.522333 9.471550 4.297095 4.647195 2.547717 3.076382 1.805605 0.000000 6.726982 8.472070 7.869635 6.961738 5.695426 2.062262 7.122577 7.811871 7.251977 6.685460 7.474498 6.540035 8.107544 6.303495 6.893633 7.857077 4.454736 3.349258 1.101370 8.709891 7.240739 8.151052 8.151021 9.017068 6.161632 6.959663 7.125468 7.683925 8.886932 4.579364 4.600726 3.706481 3.680031 1.805956 1.805476 0.000000 C13H17BrO5 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 0 316.0400999999998 AuxInfo=1/0/N:19,18,17,15,13,11,14,8,16,7,12,9,10,1,6,5,2,3,4/CRV:6.3,7.3,10.3,11.3,12.3,13.3/rA:36BrOOOOOC3CC3C3C3C3CC3CCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s3;s4s9;s7s9;s1s7;s2;s10s12;s5s13;s3s4;s5;s6s17;s6;s8;s8;s11;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2480500 0.2100410 0.2068484 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= 10878 NPrTT= 54720 LenC2= 9812 LenP2D= 31442. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 225 RedAO= T EigKep= 4.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 217 217 217 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -893.672252118041 -893.715102147735 -0.042850029693 -893.860196552442 -0.145094404707 -893.865667263536 -0.005470711094 -893.885422983533 -0.019755719997 -893.886753883325 -0.001330899792 -893.886806479718 -0.000052596392 -893.886819964924 -0.000013485207 -893.886821136273 -0.000001171349 -893.886821366048 -0.000000229775 -893.886821376278 -0.000000010230 -893.886821378635 -0.000000002357 -893.886821378723 -0.000000000088 -893.886821378743 -0.000000000020 -893.886821379 14 8.809080776729e+02 -4.989061406564e+03 1.762246270583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=329173069. IVT= 173569 IEndB= 173569 NGot= 939524096 MDV= 616122503 LenX= 616122503 LenY= 616071437 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523507 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=329010297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 109 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 2.41D+02 8.93D+00. AX will form 109 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 8.25D+01 2.59D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.76D-01 7.74D-02. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 4.88D-04 2.15D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 4.39D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.18D-12 1.01D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.27D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.615 24.293 169.159 -34.160 11.504 169.997 283.548 53.473 286.891 -86.910 32.150 311.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2967.400S 2017-12-14T19:15:01.000+01:00 -18.81748 -18.81641 -18.76712 -18.76620 -18.76048 -10.02317 -9.97859 -9.97644 -9.96540 -9.95068 -9.94904 -9.94794 -9.94115 -9.93795 -9.93372 -9.93136 -9.92910 -9.91886 -1.03468 -0.95120 -0.94357 -0.93126 -0.92532 -0.80904 -0.75455 -0.71954 -0.70232 -0.68642 -0.66881 -0.63950 -0.60825 -0.59370 -0.57334 -0.55644 -0.54176 -0.53976 -0.47629 -0.47003 -0.46839 -0.45804 -0.45372 -0.44113 -0.43021 -0.42506 -0.41208 -0.40464 -0.40148 -0.39656 -0.38930 -0.38397 -0.37421 -0.36766 -0.36184 -0.34922 -0.33952 -0.32995 -0.32583 -0.32158 -0.31865 -0.31511 -0.30167 -0.27762 -0.26571 -0.26427 -0.25598 -0.25221 -0.22509 -0.21696 -0.20786 -0.20010 -0.18831 -0.05207 -0.04863 -0.03712 0.02103 0.02480 0.03726 0.03865 0.04445 0.05484 0.05586 0.07542 0.07941 0.08667 0.09724 0.09839 0.10420 0.11201 0.11886 0.12517 0.13325 0.14025 0.15195 0.15660 0.15876 0.16205 0.17192 0.17367 0.17383 0.17651 0.18105 0.18411 0.18808 0.19622 0.19965 0.20958 0.21829 0.22569 0.22972 0.23418 0.23844 0.24453 0.24744 0.25222 0.26598 0.27221 0.28038 0.29153 0.29430 0.29976 0.31834 0.31995 0.32914 0.33285 0.33510 0.34234 0.35108 0.36017 0.36639 0.36838 0.37335 0.37922 0.38368 0.38995 0.39903 0.40929 0.41189 0.42828 0.43228 0.44343 0.44993 0.45406 0.46448 0.46783 0.48022 0.49423 0.50871 0.52661 0.53993 0.55638 0.58444 0.60290 0.61532 0.63621 0.67325 0.70776 0.72101 0.74712 0.75568 0.77061 0.79156 0.80164 0.80509 0.81384 0.81841 0.83690 0.85319 0.85607 0.89549 0.90724 0.91080 0.92375 0.93549 0.95878 0.96480 0.97516 0.99179 0.99779 1.00828 1.01281 1.02317 1.05435 1.06139 1.06349 1.07182 1.08351 1.09056 1.10514 1.12369 1.15151 1.15189 1.16807 1.17956 1.19780 1.22624 1.23942 1.25375 1.29965 1.31518 1.40541 1.42221 1.68648 1.71897 1.74801 1.75622 1.78916 7.87624 22.26083 22.44964 22.46967 22.49751 22.50771 22.53833 22.56761 22.57356 22.60459 22.63288 22.66264 22.69355 22.78139 41.51250 41.51793 41.52816 41.53991 41.54272 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 Br O O O O O 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 H H -0.015517 -0.276671 -0.263824 -0.261846 -0.294997 -0.282810 0.580198 -0.432703 0.197353 0.183867 -0.486808 -0.417551 -0.326914 -0.306805 -0.224413 -0.203073 -0.248158 -0.280422 -0.493976 0.249240 0.245828 0.300297 0.206182 0.219098 0.273780 0.207253 0.196540 0.242685 0.234866 0.205708 0.208948 0.200697 0.222407 0.206753 0.202493 0.232294 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 Br O O O O O C C C C C C C C C C C C C -0.015517 -0.276671 -0.263824 -0.261846 -0.294997 -0.282810 0.580198 0.062365 0.197353 0.183867 -0.186511 -0.417551 0.098366 -0.033025 0.179381 0.274478 0.166497 0.142682 0.147564 0.00000 -4.68232062e-02 2.56842351e-01 -4.91418332e-01 1.73615283e+02 2.42927734e+01 1.69158681e+02 -3.41596184e+01 1.15036623e+01 1.69996821e+02 -10.9260 -4.4991 0.0001 0.0003 0.0005 6.4833 9.8270 15.6839 22.7155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3724 12.1139 22.5068 41.8451 57.6260 68.9452 76.1126 94.9522 103.9122 120.0091 134.6041 149.4291 170.3397 182.2867 219.9474 240.5055 254.4668 270.6612 290.5699 322.9256 330.8161 353.4312 405.3111 427.1074 442.6545 497.7696 515.5561 533.3207 600.8473 643.6455 677.2141 705.9379 741.9838 789.1625 801.0271 828.9724 833.4557 835.4860 852.4483 902.1811 909.9218 927.1291 956.5126 973.4376 988.8057 1013.7990 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