Gaussian 09 GINC-KIMIK2065 CBGUSER 000233583 EM64L-G09RevD.01 19-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 380.0855999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9742.inp" -scrdir="/scratch/" chk=000233583.chk nprocshared=4 mem=3GB #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 000233583 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 79 16 16 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 2 2 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 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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 10 13 7 7 8 8 12 19 10 11 12 25 13 26 14 15 27 28 16 17 29 18 30 20 21 19 31 19 32 22 33 23 34 24 35 24 36 37 1.9655 1.2096 1.2137 1.2154 1.2196 1.22 1.5175 1.4815 1.5382 1.5205 1.5376 1.1332 1.5413 1.1137 1.4039 1.4035 1.1182 1.1132 1.487 1.3945 1.0959 1.3948 1.0905 1.4027 1.4062 1.4029 1.0965 1.4029 1.0963 1.3969 1.0904 1.3963 1.0937 1.3996 1.0898 1.3986 1.09 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 5 5 6 10 10 10 11 11 12 1 1 1 9 9 13 9 9 14 7 7 7 9 9 27 2 2 10 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 8 8 17 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 12 12 6 19 19 11 12 25 12 25 25 9 13 26 13 26 26 14 15 15 9 27 28 27 28 28 10 16 16 17 29 29 18 30 30 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 126.3144 117.5678 116.1102 124.9748 117.5452 117.4789 108.2458 111.7094 108.252 112.0614 108.88 107.5924 112.097 105.3445 106.4069 110.6985 110.5605 111.5642 118.6245 121.3892 119.9812 111.2049 107.3208 109.0998 110.6671 112.0914 106.2245 119.8107 122.9859 117.1657 120.3342 119.9745 119.6897 120.2243 120.6112 119.1607 123.0409 117.2234 119.7275 119.0835 120.9594 119.9571 119.1885 120.9673 119.8441 119.4504 119.3633 121.1863 119.8971 120.9011 119.1937 120.1534 119.4909 120.3547 120.2195 119.8626 119.9175 119.9291 119.9464 120.1236 120.0634 119.9501 119.986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 6 6 11 11 11 12 12 12 25 25 25 10 10 12 12 25 25 10 10 10 11 11 11 25 25 25 1 1 9 9 26 26 9 9 15 15 9 9 14 14 2 2 10 10 11 11 29 29 11 11 30 30 13 13 21 21 13 13 20 20 14 14 31 31 15 15 32 32 16 16 33 33 16 16 34 34 20 20 35 35 21 21 36 36 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 27 28 9 27 28 17 18 17 18 1 13 26 1 13 26 1 13 26 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 2 16 2 16 2 16 17 29 17 29 18 30 18 30 20 21 20 21 19 31 19 31 19 32 19 32 22 33 22 33 23 34 23 34 8 18 8 18 8 17 8 17 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 37 52.2883 -68.8795 176.4301 -128.6519 110.1804 -4.51 0.0653 179.9954 -179.5678 0.3622 176.4756 -66.2206 57.929 52.6318 169.9355 -65.9148 -65.6529 51.6508 175.8005 100.844 -78.3374 -135.524 45.2947 -16.6252 164.1934 176.5147 -64.2988 54.0854 54.848 174.0346 -67.5812 -64.8074 54.3792 172.7634 88.3382 -93.8283 -33.0395 144.7941 -156.6131 21.2204 -179.5612 -0.0258 -0.368 179.1675 179.5419 -1.1741 0.3715 179.6555 -152.5647 26.3838 29.6764 -151.3751 0.353 -179.6264 -179.1837 0.8368 -0.3608 179.545 -179.6551 0.2507 179.7435 0.7865 0.8202 -178.1368 179.8148 -0.545 -1.2003 178.44 179.5805 -0.3482 -0.4398 179.6315 -179.5764 0.3524 0.5167 -179.5545 0.0256 -179.7543 179.0005 -0.7794 0.7297 -179.6121 -178.9073 0.7508 -0.5001 179.7572 179.2797 -0.463 0.1208 179.8634 -179.5367 0.206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 14365 NPrTT= 74064 LenC2= 12422 LenP2D= 39469. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.07D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00235 0.00282 0.00438 0.00575 0.00615 0.01040 0.01440 0.01642 0.01799 0.02033 0.02040 0.02071 0.02074 0.02082 0.02097 0.02102 0.02106 0.02107 0.02112 0.02114 0.02118 0.02119 0.02123 0.02144 0.03618 0.03935 0.04097 0.04492 0.04762 0.05056 0.05839 0.06006 0.06126 0.08981 0.09187 0.10953 0.12718 0.15100 0.15967 0.15992 0.15996 0.15999 0.16000 0.16001 0.16005 0.16019 0.16075 0.16545 0.17555 0.19737 0.21431 0.22001 0.22003 0.22025 0.22678 0.23178 0.23586 0.24243 0.24542 0.24772 0.25000 0.25000 0.25025 0.25564 0.26172 0.27327 0.28555 0.29378 0.29817 0.30038 0.30653 0.31298 0.31888 0.32224 0.32294 0.32540 0.33437 0.34080 0.34129 0.34217 0.34392 0.34705 0.34755 0.34786 0.34828 0.35114 0.37265 0.41258 0.41500 0.41829 0.42398 0.45074 0.45182 0.45687 0.45793 0.45871 0.46052 0.46822 0.49059 0.67439 0.95466 0.96813 0.97714 1.02024 RFO step: Lambda=-8.79892627D-08. 1 2 0.00158939 0.00000087 0.00000056 0.00000003 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 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 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 3.89409 2.39015 2.42960 2.42713 2.43835 2.44023 2.89263 2.80820 2.92108 2.90410 2.91217 2.08473 2.92609 2.08020 2.67867 2.68405 2.08720 2.08038 2.82242 2.66042 2.06663 2.66048 2.07244 2.68851 2.69014 2.66691 2.06524 2.66627 2.06537 2.66426 2.06904 2.65897 2.06885 2.67359 2.06919 2.67667 2.06919 2.07022 2.18472 2.05878 2.03927 2.16693 2.05858 2.05768 1.89585 1.95401 1.87956 1.94855 1.89176 1.89191 1.94942 1.82646 1.79816 1.95435 1.95904 1.96611 2.08694 2.11528 2.08096 1.94007 1.84251 1.84160 1.93341 1.99455 1.90352 2.07097 2.12712 2.08496 2.10786 2.08128 2.09403 2.10935 2.10304 2.07077 2.15198 2.05115 2.08004 2.07012 2.12602 2.08704 2.06759 2.13016 2.08543 2.07793 2.07479 2.13047 2.09861 2.11004 2.07411 2.10255 2.06361 2.11703 2.09674 2.09229 2.09414 2.09406 2.09424 2.09489 2.09434 2.09364 2.09520 0.62479 -1.47269 2.79606 -2.54623 1.63947 -0.37496 -0.00084 3.13980 -3.13989 0.00074 3.09462 -1.14649 1.08506 0.93484 2.97691 -1.07472 -1.14323 0.89885 3.13040 2.00259 -1.14180 -2.11755 1.02124 -0.03494 3.10386 -3.05209 -1.00933 1.14906 1.10120 -3.13923 -0.98084 -0.98133 1.06143 -3.06336 1.68475 -1.47464 -0.42995 2.69385 -2.65773 0.46607 3.13821 -0.00957 -0.00064 3.13476 3.14063 -0.00956 -0.00375 3.12925 -3.05691 0.08945 0.10307 -3.03376 0.00590 -3.13717 -3.12945 0.01066 0.00268 -3.14129 -3.13047 0.00875 -3.13359 0.03958 0.00316 -3.10686 3.12996 -0.00981 -0.00707 3.13634 3.13353 -0.00708 -0.00662 3.13596 -3.13779 0.00282 0.00611 -3.13647 0.00356 -3.13373 3.11423 -0.02306 0.00422 -3.13715 -3.13925 0.00257 -0.00647 3.13805 3.13081 -0.00785 0.00258 3.14124 -3.13924 -0.00058 0.00004 0.00009 -0.00010 -0.00002 0.00005 0.00004 -0.00004 -0.00005 -0.00003 0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -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 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0.00002 -0.00004 0.00001 -0.00005 -0.00008 -0.00001 -0.00008 -0.00001 3.89434 2.39024 2.42952 2.42714 2.43841 2.44029 2.89255 2.80793 2.92102 2.90420 2.91199 2.08471 2.92601 2.08019 2.67869 2.68410 2.08722 2.08041 2.82237 2.66037 2.06663 2.66044 2.07245 2.68854 2.69015 2.66696 2.06525 2.66633 2.06539 2.66425 2.06905 2.65897 2.06886 2.67361 2.06919 2.67668 2.06919 2.07022 2.18476 2.05895 2.03906 2.16689 2.05860 2.05769 1.89554 1.95404 1.87951 1.94881 1.89172 1.89202 1.94939 1.82643 1.79823 1.95424 1.95910 1.96618 2.08698 2.11528 2.08092 1.94029 1.84245 1.84157 1.93342 1.99471 1.90320 2.07095 2.12716 2.08493 2.10786 2.08124 2.09407 2.10935 2.10304 2.07076 2.15196 2.05118 2.08004 2.07021 2.12600 2.08698 2.06767 2.13015 2.08537 2.07799 2.07486 2.13034 2.09861 2.10997 2.07417 2.10254 2.06362 2.11702 2.09674 2.09230 2.09414 2.09407 2.09423 2.09488 2.09433 2.09366 2.09519 0.62249 -1.47509 2.79406 -2.54848 1.63712 -0.37691 -0.00083 3.13980 -3.13996 0.00066 3.09476 -1.14649 1.08511 0.93485 2.97679 -1.07480 -1.14333 0.89861 3.13021 2.00126 -1.14294 -2.11889 1.02009 -0.03601 3.10296 -3.05139 -1.00857 1.14953 1.10209 -3.13828 -0.98017 -0.98061 1.06221 -3.06287 1.68385 -1.47558 -0.43072 2.69303 -2.65854 0.46521 3.13838 -0.00941 -0.00065 3.13475 3.14058 -0.00970 -0.00362 3.12928 -3.05638 0.09003 0.10365 -3.03312 0.00582 -3.13719 -3.12953 0.01064 0.00252 -3.14133 -3.13054 0.00880 -3.13365 0.03956 0.00304 -3.10693 3.12997 -0.00988 -0.00700 3.13634 3.13356 -0.00703 -0.00665 3.13595 -3.13770 0.00289 0.00608 -3.13651 0.00364 -3.13364 3.11426 -0.02302 0.00425 -3.13712 -3.13914 0.00268 -0.00645 3.13801 3.13082 -0.00790 0.00250 3.14122 -3.13931 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000017 0.007184 0.001590 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.348116e-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 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 10 13 7 7 8 8 12 19 10 11 12 25 13 26 14 15 27 28 16 17 29 18 30 20 21 19 31 19 32 22 33 23 34 24 35 24 36 37 2.0607 1.2648 1.2857 1.2844 1.2903 1.2913 1.5307 1.486 1.5458 1.5368 1.5411 1.1032 1.5484 1.1008 1.4175 1.4203 1.1045 1.1009 1.4936 1.4078 1.0936 1.4079 1.0967 1.4227 1.4236 1.4113 1.0929 1.4109 1.0929 1.4099 1.0949 1.4071 1.0948 1.4148 1.095 1.4164 1.095 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 5 5 6 10 10 10 11 11 12 1 1 1 9 9 13 9 9 14 7 7 7 9 9 27 2 2 10 11 11 17 11 11 18 13 13 20 14 14 19 15 15 19 8 8 17 16 16 22 16 16 23 20 20 24 21 21 24 22 22 23 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 4 12 12 6 19 19 11 12 25 12 25 25 9 13 26 13 26 26 14 15 15 9 27 28 27 28 28 10 16 16 17 29 29 18 30 30 20 21 21 19 31 31 19 32 32 17 18 18 22 33 33 23 34 34 24 35 35 24 36 36 23 37 37 125.1751 117.9593 116.8416 124.1557 117.9477 117.8964 108.624 111.9568 107.6907 111.6437 108.39 108.3987 111.6938 104.6485 103.0272 111.9758 112.245 112.65 119.5727 121.1968 119.2303 111.158 105.5681 105.5161 110.776 114.2792 109.0637 118.6577 121.875 119.4592 120.7713 119.2486 119.9791 120.8568 120.4952 118.6462 123.2996 117.5223 119.1776 118.6093 121.8121 119.5786 118.4641 122.0494 119.4864 119.0564 118.8767 122.0669 120.2414 120.8966 118.8378 120.4672 118.2361 121.2967 120.1346 119.8796 119.9854 119.9808 119.991 120.0282 119.9967 119.9569 120.0462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 5 5 6 6 11 11 11 12 12 12 25 25 25 10 10 12 12 25 25 10 10 10 11 11 11 25 25 25 1 1 9 9 26 26 9 9 15 15 9 9 14 14 2 2 10 10 11 11 29 29 11 11 30 30 13 13 21 21 13 13 20 20 14 14 31 31 15 15 32 32 16 16 33 33 16 16 34 34 20 20 35 35 21 21 36 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 12 12 12 12 12 12 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 27 28 9 27 28 17 18 17 18 1 13 26 1 13 26 1 13 26 14 15 14 15 14 15 7 27 28 7 27 28 7 27 28 2 16 2 16 2 16 17 29 17 29 18 30 18 30 20 21 20 21 19 31 19 31 19 32 19 32 22 33 22 33 23 34 23 34 8 18 8 18 8 17 8 17 24 35 24 35 24 36 24 36 23 37 23 37 22 37 22 35.7978 -84.379 160.2023 -145.8884 93.9348 -21.4839 -0.0479 179.8974 -179.9027 0.0426 177.3086 -65.6892 62.1695 53.5624 170.5645 -61.5767 -65.502 51.5001 179.3589 114.74 -65.4202 -121.3269 58.5128 -2.0017 177.8381 -174.8718 -57.8306 65.8363 63.0942 -179.8646 -56.1978 -56.2259 60.8153 -175.5179 96.5288 -84.4905 -24.6343 154.3463 -152.277 26.7037 179.806 -0.5486 -0.037 179.6084 179.9451 -0.5478 -0.2146 179.2926 -175.148 5.125 5.9053 -173.8216 0.3383 -179.7467 -179.3045 0.6105 0.1533 -179.9824 -179.3628 0.5015 -179.5414 2.2675 0.1813 -178.0098 179.3337 -0.5621 -0.4049 179.6993 179.5378 -0.4057 -0.3792 179.6773 -179.782 0.1616 0.3501 -179.7063 0.2041 -179.5493 178.4322 -1.3212 0.2415 -179.7456 -179.8659 0.1471 -0.3709 179.7973 179.3823 -0.4495 0.148 179.9797 -179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.0855999999998 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0.76031 0.52292 0.84108 0.89290 0.87572 0.18108 0.11457 0.04587 0.49536 0.18311 0.50798 0.16456 0.49882 0.22185 0.50621 0.24663 0.51023 0.21021 0.51749 0.23861 0.50570 0.20679 0.50583 0.20869 0.51769 0.22459 0.51215 0.21878 0.51747 0.24184 0.51703 0.24006 0.51697 0.24032 -6.6713 0.5124 2.7926 7.2504 -160.6072 -162.5516 -145.1379 13.1206 -7.4184 6.0519 -4.5083 -6.4527 10.9610 13.1206 -7.4184 6.0519 -86.2604 -23.1840 -17.3966 -102.9626 -68.6928 13.9711 8.0975 -39.0525 -0.1884 -11.6820 -6581.6638 -4898.0728 -945.4334 364.0266 -162.9284 422.1657 -176.2839 3.9302 -213.5852 -2131.9921 -1251.8208 -1003.6934 -105.0019 40.4842 63.4002 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 0 380.0855999999998 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587666 0.000000 5.025873 4.907633 0.000000 5.577860 6.345966 2.281492 0.000000 9.282956 6.776540 7.006661 7.574063 0.000000 9.111635 7.269898 7.404756 7.335103 2.281094 0.000000 4.637815 5.140136 1.285690 1.284381 7.174008 7.165821 0.000000 8.532312 6.387620 6.565928 6.846808 1.290319 1.291317 6.516396 0.000000 2.998433 2.804644 2.818194 3.635688 6.533095 6.539537 2.533926 5.831595 0.000000 2.060662 2.424010 4.297855 4.909221 7.270832 7.083602 3.912412 6.496941 1.545769 0.000000 4.380401 3.161844 3.261946 3.931205 5.030670 5.030059 3.051276 4.294914 1.536783 2.503672 0.000000 3.282345 4.284452 2.416913 2.401693 7.360091 7.134087 1.530712 6.565789 1.541053 2.558442 2.546279 0.000000 2.873630 1.264813 5.170210 6.189144 7.077841 7.169042 5.085858 6.473824 2.564836 1.548421 3.050300 3.930836 0.000000 5.361129 3.216390 3.450414 4.640336 4.184758 4.805089 3.718717 3.782290 2.553655 3.553877 1.417490 3.643421 3.601686 0.000000 5.042441 4.223084 4.250412 4.207303 4.802731 4.180252 3.702331 3.779393 2.576878 3.129342 1.420337 3.127385 3.797700 2.448045 0.000000 3.609838 2.413625 6.621915 7.452432 7.644513 7.539402 6.432163 6.998810 3.910807 2.627371 4.191901 5.165721 1.493559 4.753285 4.577052 0.000000 6.657577 4.291262 4.524371 5.457648 2.777759 3.652978 4.758616 2.497412 3.856317 4.734630 2.456259 4.822700 4.654132 1.407832 2.831494 5.560589 0.000000 6.401083 5.094408 5.169127 5.095933 3.650610 2.773184 4.749521 2.494817 3.873072 4.421564 2.459808 4.444847 4.806883 2.834760 1.407866 5.406448 2.469148 0.000000 7.077369 5.097957 5.261141 5.639280 2.381285 2.381478 5.176526 1.486034 4.345583 5.060868 2.808890 5.123746 5.145564 2.424127 2.422040 5.828832 1.411269 1.410930 0.000000 3.707676 3.710996 7.313828 7.761307 8.407115 7.929320 6.889835 7.598142 4.507511 3.043128 4.851447 5.473682 2.566708 5.687899 4.904041 1.422700 6.451607 5.763190 6.462472 0.000000 4.841608 2.827487 7.552679 8.607172 7.750332 7.885049 7.531377 7.284180 5.002709 3.909070 5.083466 6.385842 2.494438 5.308404 5.524003 1.423560 5.926723 6.118689 6.285778 2.454657 0.000000 4.970503 4.868923 8.710903 9.112232 9.177769 8.601277 8.276707 8.382764 5.899328 4.451660 6.123381 6.856638 3.847271 6.883728 6.039207 2.456061 7.497849 6.720231 7.403077 1.409866 2.826897 0.000000 5.864724 4.234153 8.909788 9.839262 8.576368 8.555954 8.814933 8.095098 6.283395 5.081252 6.305595 7.601936 3.798768 6.570711 6.548707 2.457159 7.047921 7.023179 7.245328 2.830766 1.407067 2.451880 0.000000 5.920866 5.080439 9.426600 10.066683 9.254992 8.894601 9.145761 8.611076 6.663520 5.301958 6.753985 7.806809 4.328918 7.267115 6.773731 2.836687 7.761949 7.293902 7.756375 2.447892 2.444991 1.414801 1.416433 0.000000 3.175816 2.482495 2.512337 3.985133 6.771058 7.122124 2.726589 6.258125 1.103190 2.154722 2.156026 2.159873 2.709491 2.591378 3.461370 4.192781 3.997884 4.615631 4.800709 5.026379 5.099859 6.409134 6.465134 7.026637 0.000000 2.545726 3.303153 4.922872 5.073849 7.335327 6.806132 4.291797 6.412806 2.211215 1.100794 2.791425 2.853008 2.218594 4.036236 2.881904 2.773079 5.024569 4.145548 5.042904 2.705822 4.150337 4.042850 5.120907 5.079255 3.092550 0.000000 2.745324 4.566847 2.844215 2.899433 8.412166 8.220939 2.114355 7.643034 2.191412 2.801684 3.507896 1.104501 4.187405 4.541496 4.152528 5.390384 5.806693 5.507180 6.186894 5.627284 6.645154 7.004483 7.843467 8.000978 2.512184 3.186730 0.000000 3.730984 4.951132 3.252216 2.441493 7.400111 6.835917 2.111069 6.460019 2.232032 2.915161 2.829994 1.100888 4.383401 4.106957 2.874848 5.413560 5.091222 4.155411 5.087162 5.478821 6.706830 6.790211 7.811569 7.849608 3.111582 2.778258 1.796154 0.000000 5.309174 2.923106 3.238152 4.910623 4.847515 5.777240 3.839476 4.666035 2.737139 3.763602 2.172583 3.875263 3.641870 1.093615 3.436613 4.920135 2.171783 3.928316 3.420052 6.014057 5.364806 7.236637 6.704576 7.535647 2.309736 4.488081 4.594043 4.577471 0.000000 4.749910 4.696395 4.633009 4.159142 5.766858 4.826093 3.815965 4.652387 2.797433 3.051583 2.191123 2.984616 4.007403 3.447426 1.096691 4.642127 3.928085 2.159907 3.412320 4.658482 5.763251 5.770911 6.690574 6.695027 3.850167 2.477078 3.903257 2.398167 4.349737 0.000000 7.496096 4.811248 5.086292 6.232428 2.434580 3.976605 5.525385 2.695097 4.742986 5.635176 3.456504 5.736422 5.379338 2.190538 3.924040 6.263700 1.092876 3.448872 2.169956 7.269640 6.432668 8.262248 7.533273 8.380057 4.693278 6.016809 6.677028 6.093347 2.530477 5.020506 0.000000 7.094246 6.031736 6.070335 5.670657 3.970351 2.425433 5.512678 2.689406 4.767783 5.170476 3.461542 5.174269 5.610679 3.927331 2.193095 6.022649 3.448336 1.092947 2.168714 6.172301 6.740861 6.990501 7.492661 7.606639 5.601213 4.697325 6.216979 4.685620 5.020924 2.513864 4.332836 0.000000 3.172071 4.076106 6.936692 7.123689 8.629853 7.984111 6.355298 7.718020 4.174234 2.698140 4.676303 4.870498 2.822177 5.730168 4.625051 2.196037 6.577170 5.629425 6.510028 1.094888 3.455187 2.162314 3.925215 3.431688 4.836178 2.104456 4.957809 4.749302 6.117547 4.166746 7.492430 5.986916 0.000000 5.195282 2.463112 7.324521 8.628951 7.408057 7.858730 7.486757 7.109483 5.026707 4.195804 5.038578 6.504777 2.656209 4.982094 5.681167 2.167891 5.573867 6.208515 6.140585 3.437038 1.094789 3.921429 2.186052 3.446379 4.918880 4.653449 6.795846 6.963493 4.870296 6.101832 5.924008 6.943883 4.350050 0.000000 5.429774 5.839385 9.355576 9.532706 9.900449 9.110211 8.799095 9.020101 6.551602 5.088489 6.809465 7.332813 4.736310 7.693398 6.569339 3.447436 8.292901 7.249228 8.070426 2.173663 3.921835 1.094968 3.443967 2.179242 7.158089 4.509002 7.435533 7.134179 8.115101 6.140965 9.114114 7.389661 2.483572 5.016353 0.000000 6.833307 4.883749 9.681227 10.736794 8.886928 9.027887 9.680860 8.535519 7.156036 6.044359 7.095727 8.536377 4.666300 7.188702 7.380988 3.448801 7.556612 7.737087 7.807394 3.925730 2.172340 3.444015 1.094966 2.181169 7.246594 6.151472 8.796884 8.793447 7.257410 7.615047 7.910633 8.210990 5.020137 2.523145 4.348558 0.000000 6.918914 6.151430 10.514112 11.104953 10.022842 9.591637 10.211226 9.389332 7.742519 6.372214 7.793974 8.858761 5.424302 8.293497 7.733466 3.932197 8.710471 8.170010 8.635223 3.439368 3.437285 2.179385 2.181815 1.095512 8.121520 6.090372 9.045391 8.853796 8.583307 7.622568 9.300214 8.395512 4.331778 4.354638 2.509097 2.512904 0.000000 0.2095375 0.1413162 0.0949883 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= 253 253 254 254 255 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14365 NPrTT= 74064 LenC2= 12262 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.59D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 253 255 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1114.34486037789 -1113.74218568587 0.602674692012 -1108.39579214925 5.346393536622 -1114.54931847248 -6.153526323223 -1114.87742642332 -0.328107950847 -1114.89557513677 -0.018148713446 -1114.91878618348 -0.023211046707 -1114.92987608085 -0.011089897376 -1114.93164466982 -0.001768588969 -1114.93179306806 -0.000148398241 -1114.93180157658 -0.000008508519 -1114.93180416903 -0.000002592450 -1114.93180554294 -0.000001373908 -1114.93180604770 -0.000000504767 -1114.93180665022 -0.000000602515 -1114.93180679771 -0.000000147489 -1114.93180681644 -0.000000018734 -1114.93180681859 -0.000000002147 -1114.93180681874 -0.000000000150 -1114.93180681878 -0.000000000039 -1114.93180682 20 1.102596712968e+03 -6.502495082832e+03 2.332896373482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 235695 IEndB= 235695 NGot= 402653184 MDV= 402505686 LenX= 402505686 LenY= 402433956 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. Fock matrices will be formed incrementally for 20 cycles. -2.62470709e+00 2.01599525e-01 1.09867417e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 8 8 8 8 8 7 7 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 -0.013593948 0.021618208 0.003583595 0.018080105 0.006614358 -0.074717274 0.018839717 0.019658405 -0.095924439 0.066467644 -0.007945212 0.074334921 0.012494841 -0.039096297 -0.087382087 0.027523658 -0.036316339 0.084924993 -0.073719098 -0.010139420 0.024181301 -0.032667243 0.061580516 0.002266589 0.003578121 0.014476563 -0.016831996 0.011130523 -0.015192745 0.009678202 -0.004916455 0.008649885 -0.003825423 -0.022642555 0.006912569 0.011222447 -0.016979528 -0.007667470 0.065867654 -0.001091268 0.001826682 -0.009286814 -0.000725162 0.001711023 0.005520180 0.004650380 0.003534385 -0.006424868 0.004089159 -0.009847745 -0.010497190 0.005710974 -0.009667684 0.010613717 -0.004641813 0.009390996 0.000527942 0.001681424 0.005193307 0.009832629 0.002364996 -0.003710735 -0.010664626 -0.005479309 0.002392374 0.008999943 0.000292614 -0.007739962 -0.007929267 -0.008315348 -0.007775366 0.004221646 -0.001467583 -0.007193378 0.014720360 -0.001017039 0.004096806 -0.005905596 0.005609940 -0.007262984 -0.002615585 0.006675966 0.001257735 -0.006638315 0.000534411 0.000450029 0.001741420 0.000150389 0.000920671 0.002918900 0.000201672 -0.000020862 0.002451945 -0.000141283 -0.000199207 -0.002321392 0.000530615 0.002960654 0.001474336 0.001393626 0.001048315 -0.000314280 -0.002113021 0.000670644 0.002892479 -0.000314268 -0.002959430 -0.001715429 -0.002175852 -0.002229290 0.001019382 0.095924439 0.024124607 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.96845686425 -1114.96859844120 -0.000141576956 -1114.96859417668 0.000004264527 -1114.96859924209 -0.000005065414 -1114.96859936471 -0.000000122619 -1114.96860026958 -0.000000904874 -1114.96860028324 -0.000000013659 -1114.96860028360 -0.000000000357 -1114.96860028371 -0.000000000113 -1114.96860028385 -0.000000000133 -1114.96860028385 -0.000000000004 -1114.96860028 11 1.101029006349e+03 -6.417343607160e+03 2.291511990527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 235695 IEndB= 235695 NGot= 402653184 MDV= 402505686 LenX= 402505686 LenY= 402433956 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820384 -18.819962 -18.807508 -18.807293 -18.789364 -14.224486 -14.218068 -10.028107 -10.004973 -9.986932 -9.985136 -9.966931 -9.963034 -9.951416 -9.951231 -9.950534 -9.948062 -9.946189 -9.943201 -9.942773 -9.939895 -9.938045 -9.937621 -1.128628 -1.116761 -0.986665 -0.975395 -0.961556 -0.837239 -0.814723 -0.809497 -0.773160 -0.751757 -0.725731 -0.719696 -0.710117 -0.707191 -0.659347 -0.627495 -0.596306 -0.592204 -0.574805 -0.565455 -0.545160 -0.526042 -0.512366 -0.504953 -0.499235 -0.484827 -0.475590 -0.472821 -0.466686 -0.458557 -0.449669 -0.439591 -0.434407 -0.433179 -0.427844 -0.419292 -0.414558 -0.406668 -0.405655 -0.395135 -0.394091 -0.371103 -0.363533 -0.359673 -0.347218 -0.344356 -0.339004 -0.335962 -0.330159 -0.288519 -0.284362 -0.278441 -0.276817 -0.268679 -0.267902 -0.265359 -0.263380 -0.260306 -0.258849 -0.255997 -0.245241 -0.239412 -0.148184 -0.141948 -0.139293 -0.088086 -0.076873 -0.069292 -0.057095 -0.025227 0.012225 0.022472 0.026288 0.038129 0.048164 0.060370 0.070329 0.072810 0.079257 0.085081 0.089033 0.098832 0.103680 0.109568 0.117917 0.122326 0.127162 0.133071 0.136830 0.142729 0.144093 0.147920 0.150610 0.161955 0.171424 0.176087 0.183443 0.186382 0.191757 0.203225 0.209284 0.214785 0.217274 0.230889 0.245485 0.251067 0.253913 0.259165 0.262903 0.272302 0.286621 0.288319 0.291410 0.300895 0.303373 0.307787 0.314845 0.320841 0.321851 0.327552 0.329852 0.336156 0.338468 0.344985 0.351492 0.353201 0.358936 0.370698 0.372241 0.376511 0.382356 0.384494 0.389157 0.393196 0.396663 0.401322 0.411170 0.414931 0.422747 0.433180 0.439378 0.442543 0.448448 0.464909 0.473348 0.478166 0.489888 0.493707 0.505505 0.509985 0.520930 0.531808 0.535956 0.551181 0.555135 0.560455 0.573205 0.578700 0.585774 0.592551 0.594392 0.602173 0.607565 0.628387 0.637969 0.643866 0.664274 0.670264 0.680088 0.684769 0.695982 0.698967 0.724775 0.732609 0.740477 0.761913 0.786111 0.793957 0.811159 0.811721 0.825318 0.858903 0.866421 0.878552 0.889338 0.893885 0.904373 0.914873 0.925266 0.936482 0.949840 0.959406 0.966412 0.984596 1.018941 1.025237 1.029273 1.045366 1.083781 1.095276 1.112048 1.119671 1.144097 1.172361 1.180462 1.193632 1.245451 1.266765 1.309625 1.326861 1.363268 1.377016 1.425381 1.457201 1.488802 1.545590 1.573501 1.695560 1.697110 1.737823 7.054258 22.253185 22.307145 22.465137 22.496192 22.522998 22.539044 22.544926 22.558352 22.578123 22.612852 22.649347 22.650399 22.665927 22.691596 22.743658 22.746598 31.247374 31.336247 41.437751 41.441658 41.519307 41.532499 41.547547 29.116586 29.116814 29.116739 29.116834 29.116483 22.048053 22.046802 15.955421 15.957514 15.954582 15.955144 15.956113 15.954893 15.953583 15.953997 15.954174 15.953951 15.954357 15.955957 15.954134 15.955361 15.954340 15.955554 2.516354 2.498747 2.604759 2.832298 2.819766 1.492286 1.452598 1.467357 1.147593 1.841792 1.518870 1.631071 1.571980 1.627031 1.775671 1.908834 1.460452 1.683642 1.633907 1.901535 1.579903 1.449896 1.438502 1.777707 1.775555 1.733481 1.706907 1.779340 1.912760 1.788676 1.735220 1.667420 1.411898 1.833237 1.411866 1.250276 1.271844 1.235537 1.473862 1.445955 1.959873 1.209960 1.378445 1.124758 1.336220 1.468774 1.418329 1.373945 1.428478 2.321628 1.051621 0.906620 2.157727 1.917988 1.738120 1.465904 2.364200 1.226739 1.272799 2.540454 2.589342 2.238805 2.225395 2.695794 1.975857 1.511442 1.454239 1.399866 1.795710 1.681229 0.850639 0.848356 2.144329 0.742695 2.001698 1.772634 1.124466 1.425659 1.674733 1.491993 1.739044 1.593094 1.678399 1.406012 1.346692 1.994208 1.670612 1.327163 1.592057 1.668546 1.601268 1.530596 2.125796 1.957475 1.592258 1.645879 1.682952 1.284132 1.567097 1.575292 1.649657 1.477156 2.134274 1.853350 1.473076 2.076680 1.778161 1.641993 1.375329 1.687026 1.631252 1.681920 1.695043 1.397387 1.795028 1.501757 1.490689 1.960027 1.592057 1.937795 1.698910 1.688796 1.679792 1.693128 1.864182 1.499592 1.973167 1.960065 1.982956 1.841162 1.916807 2.092581 1.794380 1.504542 1.764863 1.860320 2.114829 1.998094 1.718614 1.749688 2.071147 2.165332 1.851199 1.949868 2.275944 1.793507 1.873030 1.968878 2.211509 2.351240 2.331618 2.588698 2.095872 2.337324 2.163279 2.154698 2.267563 2.859800 2.537808 3.190494 2.454865 2.025062 2.448114 2.009021 2.279414 2.246223 2.596863 2.431836 2.323623 2.343256 2.374497 2.666282 2.426518 2.342838 2.270851 2.424733 2.420746 2.345951 2.294200 2.498764 2.251681 2.601599 2.686309 2.859543 2.791533 2.679748 2.707705 2.749374 2.798341 2.900043 2.850880 2.923021 2.896385 2.973821 3.026454 3.078731 2.995977 2.993634 2.852315 3.017698 2.714368 2.956572 2.908898 2.697373 2.673808 2.693366 2.805197 2.932153 2.952353 2.886869 3.011735 3.699059 2.972098 2.941177 3.419900 4.576584 4.869072 5.306231 5.199339 5.360334 3.355722 57.402395 57.408943 57.413895 57.412451 57.405489 57.408281 57.405267 57.400945 57.395954 57.397558 57.393863 57.378883 57.393252 57.399519 57.380959 57.384674 80.071452 80.066691 105.849852 105.851752 105.840203 105.841880 105.838657 1.101029006349D+03 PT11527.900S 2017-12-19T12:01:02.000+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 37 Br O O O O O N N 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 0.089481 -0.156322 -0.172919 -0.174146 -0.180007 -0.181446 0.163545 0.040656 -0.187061 -0.791801 0.508506 -0.478156 0.209887 -0.379294 -0.356783 0.353503 -0.380047 -0.385867 0.349901 -0.347596 -0.370842 -0.250438 -0.224816 -0.222973 0.321524 0.327459 0.279336 0.247162 0.279553 0.243903 0.287506 0.285484 0.257720 0.269077 0.240686 0.242911 0.242712 0.00000 -14.22449 -14.21807 -10.02811 -10.00497 -9.98693 -9.98514 -9.96693 -9.96303 -9.95142 -9.95123 -9.95053 -9.94806 -9.94619 -9.94320 -9.94277 -9.93989 -9.93804 -9.93762 -1.12863 -1.11676 -0.98666 -0.97540 -0.96156 -0.83724 -0.81472 -0.80950 -0.77316 -0.75176 -0.72573 -0.71970 -0.71012 -0.70719 -0.65935 -0.62750 -0.59631 -0.59220 -0.57481 -0.56546 -0.54516 -0.52604 -0.51237 -0.50495 -0.49924 -0.48483 -0.47559 -0.47282 -0.46669 -0.45856 -0.44967 -0.43959 -0.43441 -0.43318 -0.42784 -0.41929 -0.41456 -0.40667 -0.40566 -0.39514 -0.39409 -0.37110 -0.36353 -0.35967 -0.34722 -0.34436 -0.33900 -0.33596 -0.33016 -0.28852 -0.28436 -0.27844 -0.27682 -0.26868 -0.26790 -0.26536 -0.26338 -0.26031 -0.25885 -0.25600 -0.24524 -0.23941 -0.14818 -0.14195 -0.13929 -0.08809 -0.07687 -0.06929 -0.05710 -0.02523 0.01223 0.02247 0.02629 0.03813 0.04816 0.06037 0.07033 0.07281 0.07926 0.08508 0.08903 0.09883 0.10368 0.10957 0.11792 0.12233 0.12716 0.13307 0.13683 0.14273 0.14409 0.14792 0.15061 0.16195 0.17142 0.17609 0.18344 0.18638 0.19176 0.20323 0.20928 0.21479 0.21727 0.23089 0.24548 0.25107 0.25391 0.25917 0.26290 0.27230 0.28662 0.28832 0.29141 0.30089 0.30337 0.30779 0.31484 0.32084 0.32185 0.32755 0.32985 0.33616 0.33847 0.34498 0.35149 0.35320 0.35894 0.37070 0.37224 0.37651 0.38236 0.38449 0.38916 0.39320 0.39666 0.40132 0.41117 0.41493 0.42275 0.43318 0.43938 0.44254 0.44845 0.46491 0.47335 0.47817 0.48989 0.49371 0.50550 0.50998 0.52093 0.53181 0.53596 0.55118 0.55514 0.56046 0.57320 0.57870 0.58577 0.59255 0.59439 0.60217 0.60756 0.62839 0.63797 0.64387 0.66427 0.67026 0.68009 0.68477 0.69598 0.69897 0.72477 0.73261 0.74048 0.76191 0.78611 0.79396 0.81116 0.81172 0.82532 0.85890 0.86642 0.87855 0.88934 0.89388 0.90437 0.91487 0.92527 0.93648 0.94984 0.95941 0.96641 0.98460 1.01894 1.02524 1.02927 1.04537 1.08378 1.09528 1.11205 1.11967 1.14410 1.17236 1.18046 1.19363 1.24545 1.26677 1.30962 1.32686 1.36327 1.37702 1.42538 1.45720 1.48880 1.54559 1.57350 1.69556 1.69711 1.73782 7.05426 22.25318 22.30714 22.46514 22.49619 22.52300 22.53904 22.54493 22.55835 22.57812 22.61285 22.64935 22.65040 22.66593 22.69160 22.74366 22.74660 31.24737 31.33625 41.43775 41.44166 41.51931 41.53250 41.54755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82038 -18.81996 -18.80751 -18.80729 -18.78936 -14.22449 -14.21807 -10.02811 -10.00497 -9.98693 -9.98514 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1.13277 0.85882 0.99217 0.93078 1.07615 1.23100 0.97719 0.36165 0.40040 0.23974 1.13276 0.85882 0.99175 0.93036 1.12360 1.18317 0.97830 0.38842 0.37598 0.24184 1.15973 0.83054 0.90824 0.58956 0.99343 0.95482 0.94263 0.15538 0.28486 0.02803 1.15967 0.83046 0.89544 0.64514 0.97198 0.99343 0.94175 0.27228 0.21394 0.04779 1.17426 0.81397 0.71946 0.62994 0.83444 0.86326 0.94854 -0.01858 0.05220 0.17434 1.17457 0.81380 0.71981 0.87903 0.83172 0.74456 0.94735 0.15421 0.18807 0.28763 1.17442 0.81389 0.75473 0.42143 0.79190 0.85604 0.92434 0.12253 -0.03778 -0.32508 1.17435 0.81401 0.73892 0.68403 0.76784 0.93544 0.92455 0.07447 0.16747 0.14712 1.17463 0.81369 0.78989 0.35400 0.82898 0.77923 0.84897 0.06678 0.08119 0.02908 1.17440 0.81399 0.75665 0.57075 0.79362 0.87605 0.93961 0.15810 0.12578 0.15249 1.17436 0.81401 0.74869 0.56267 0.81167 0.87915 0.93046 0.21034 0.09823 0.13143 1.17436 0.81388 0.75338 0.46491 0.84959 0.84867 0.91034 0.03607 0.04471 -0.21944 1.17438 0.81401 0.75556 0.57171 0.79810 0.87616 0.93930 0.19017 0.13091 0.11097 1.17438 0.81402 0.75410 0.57789 0.79149 0.88442 0.93957 0.17632 0.14418 0.11953 1.17441 0.81398 0.76903 0.37560 0.82144 0.78994 0.95811 0.13621 0.00422 -0.22440 1.17440 0.81397 0.75508 0.57003 0.84896 0.84910 0.90784 0.13370 0.16454 0.10698 1.17441 0.81400 0.75672 0.56184 0.84057 0.82275 0.93794 0.12486 0.12088 0.18633 1.17440 0.81410 0.75474 0.53504 0.84686 0.83413 0.92677 0.11860 0.09590 0.14718 1.17441 0.81413 0.75582 0.53686 0.84612 0.84919 0.91129 0.10973 0.17561 0.05229 1.17446 0.81412 0.76125 0.53553 0.85145 0.83603 0.90095 0.18409 0.16204 -0.00247 0.50474 0.16212 0.51356 0.17996 0.50247 0.21505 0.50940 0.23714 0.51126 0.21849 0.51558 0.24993 0.50580 0.20408 0.50619 0.20629 0.51747 0.24146 0.50955 0.21090 0.51471 0.24779 0.51441 0.24470 0.51446 0.24500 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 Br O O O O O N N 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 0.046750 -0.199667 -0.197025 -0.188983 -0.200673 -0.205010 0.152767 0.028119 -0.191842 -0.740747 0.503580 -0.428208 0.233549 -0.361431 -0.361005 0.323537 -0.361264 -0.375894 0.381462 -0.324582 -0.340294 -0.247714 -0.225451 -0.217457 0.333145 0.306473 0.282483 0.253459 0.270248 0.234493 0.290121 0.287517 0.241061 0.279550 0.237495 0.240899 0.240538 0.00000 -2.97287215e+00 1.16698300e-01 1.21015647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.5563 0.2966 3.0759 8.1637 -159.8818 -169.2246 -142.8668 15.1852 -5.8526 4.9956 -2.5574 -11.9002 14.4576 15.1852 -5.8526 4.9956 -137.4118 -32.2373 -9.7487 -124.1413 -74.5057 4.6559 -0.8756 -40.4373 -8.5854 -9.9733 -7288.2077 -4984.7023 -956.6580 577.3304 -44.8370 364.0384 -112.8768 33.5711 -134.1185 -2369.9675 -1339.8235 -1006.6747 -74.0919 34.9457 81.9737 0 -1114.9686003 4.721E-9 3.16E-5 -1.9013715,-8.8474941,10.7488656,11.2898022,-4.3512357,3.7141381 C01 [X(C16H13Br1N2O5)] -2.9728722 0.1166983 1.2101565 @ -0.000017859 0.000041633 -0.000017789 0.000037577 -0.000003254 -0.000091244 -0.000001675 -0.000020544 0.000093381 -0.000016224 -0.000011078 -0.000009947 0.000021222 -0.000023674 -0.000018469 0.000006198 -0.000017809 0.000052275 -0.000015131 0.000033605 -0.000090301 -0.000069661 0.000071601 0.000018964 -0.000006762 0.000104598 -0.000012907 0.000047524 -0.000059659 0.000022108 -0.000029419 -0.000012963 -0.000025966 0.000012437 -0.000053014 -0.000059339 0.000000448 0.000013484 0.000058345 0.000019731 -0.000046696 -0.000022571 0.000013192 -0.000037933 0.000034250 -0.000004834 0.000006929 0.000010342 -0.000035848 0.000038812 0.000016892 -0.000027341 0.000057989 0.000004808 0.000069992 -0.000111143 0.000011812 -0.000011465 -0.000001848 0.000014494 0.000009935 0.000002345 -0.000015152 -0.000001302 0.000012404 0.000002869 -0.000000884 -0.000002211 -0.000004349 -0.000016033 -0.000000999 0.000003065 0.000012017 -0.000023681 0.000014554 -0.000002154 0.000006916 -0.000017903 0.000006631 -0.000001157 0.000004436 0.000002103 0.000028832 0.000006603 0.000003993 -0.000005565 0.000001335 -0.000000439 0.000006016 0.000009087 0.000005484 -0.000012912 0.000005694 -0.000005443 -0.000001934 0.000016334 0.000007842 0.000015018 -0.000005849 0.000000477 -0.000006268 -0.000006111 -0.000007460 0.000015983 0.000000222 0.000000415 -0.000005655 -0.000003748 -0.000007285 0.000003828 -0.000000223 380.0855999999998 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000233583 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H13BrN2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.0855999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10755.inp" -scrdir="/scratch/" chk=000233583-Freq.chk nprocshared=4 mem=3GB #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 000233583 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 79 16 16 16 16 16 14 14 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 78.9183361 15.9949146 15.9949146 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 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 2 2 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 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| 0.000182 0.000057 0.079931 0.028407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.262499e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.8340070294 267 623 267 85 85 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 37 37 37 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 0 380.0855999999998 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.587666 0.000000 5.025873 4.907634 0.000000 5.577860 6.345966 2.281491 0.000000 9.282955 6.776540 7.006661 7.574063 0.000000 9.111634 7.269898 7.404755 7.335103 2.281095 0.000000 4.637816 5.140137 1.285690 1.284380 7.174008 7.165820 0.000000 8.532311 6.387619 6.565927 6.846808 1.290320 1.291317 6.516395 0.000000 2.998433 2.804644 2.818194 3.635687 6.533095 6.539537 2.533926 5.831595 0.000000 2.060662 2.424010 4.297855 4.909220 7.270832 7.083601 3.912412 6.496941 1.545769 0.000000 4.380400 3.161844 3.261946 3.931205 5.030670 5.030059 3.051276 4.294914 1.536782 2.503671 0.000000 3.282345 4.284453 2.416914 2.401693 7.360091 7.134086 1.530712 6.565788 1.541054 2.558442 2.546279 0.000000 2.873630 1.264813 5.170210 6.189144 7.077842 7.169042 5.085858 6.473824 2.564836 1.548422 3.050300 3.930837 0.000000 5.361128 3.216390 3.450414 4.640336 4.184759 4.805089 3.718716 3.782290 2.553655 3.553877 1.417491 3.643421 3.601686 0.000000 5.042441 4.223084 4.250412 4.207303 4.802731 4.180251 3.702331 3.779392 2.576878 3.129342 1.420337 3.127385 3.797701 2.448045 0.000000 3.609837 2.413625 6.621915 7.452431 7.644513 7.539401 6.432162 6.998810 3.910806 2.627370 4.191901 5.165721 1.493559 4.753284 4.577052 0.000000 6.657577 4.291263 4.524371 5.457648 2.777759 3.652978 4.758616 2.497411 3.856317 4.734631 2.456259 4.822700 4.654132 1.407832 2.831494 5.560589 0.000000 6.401083 5.094408 5.169127 5.095933 3.650610 2.773184 4.749520 2.494817 3.873072 4.421564 2.459808 4.444847 4.806883 2.834761 1.407866 5.406447 2.469149 0.000000 7.077369 5.097957 5.261141 5.639279 2.381285 2.381478 5.176525 1.486034 4.345582 5.060868 2.808890 5.123746 5.145565 2.424127 2.422039 5.828832 1.411269 1.410930 0.000000 3.707675 3.710996 7.313828 7.761306 8.407114 7.929320 6.889835 7.598141 4.507510 3.043128 4.851446 5.473682 2.566708 5.687899 4.904041 1.422700 6.451607 5.763190 6.462472 0.000000 4.841607 2.827487 7.552679 8.607171 7.750332 7.885048 7.531377 7.284180 5.002709 3.909071 5.083465 6.385843 2.494438 5.308404 5.524003 1.423561 5.926723 6.118690 6.285778 2.454658 0.000000 4.970503 4.868922 8.710903 9.112231 9.177769 8.601277 8.276706 8.382763 5.899328 4.451660 6.123381 6.856638 3.847271 6.883728 6.039207 2.456061 7.497850 6.720230 7.403077 1.409866 2.826897 0.000000 5.864724 4.234153 8.909788 9.839261 8.576368 8.555954 8.814933 8.095097 6.283395 5.081253 6.305595 7.601936 3.798768 6.570711 6.548707 2.457160 7.047921 7.023179 7.245328 2.830766 1.407067 2.451880 0.000000 5.920866 5.080439 9.426601 10.066683 9.254992 8.894600 9.145761 8.611076 6.663521 5.301958 6.753986 7.806810 4.328918 7.267115 6.773731 2.836688 7.761950 7.293902 7.756375 2.447893 2.444991 1.414802 1.416433 0.000000 3.175815 2.482496 2.512337 3.985133 6.771058 7.122124 2.726589 6.258125 1.103190 2.154722 2.156026 2.159874 2.709491 2.591378 3.461370 4.192780 3.997885 4.615631 4.800710 5.026379 5.099859 6.409133 6.465134 7.026637 0.000000 2.545726 3.303153 4.922872 5.073849 7.335327 6.806132 4.291797 6.412806 2.211216 1.100795 2.791425 2.853008 2.218595 4.036237 2.881905 2.773078 5.024569 4.145548 5.042904 2.705822 4.150337 4.042849 5.120907 5.079255 3.092550 0.000000 2.745324 4.566848 2.844216 2.899432 8.412167 8.220939 2.114356 7.643034 2.191413 2.801684 3.507896 1.104501 4.187405 4.541496 4.152529 5.390384 5.806694 5.507180 6.186894 5.627284 6.645154 7.004483 7.843467 8.000979 2.512185 3.186730 0.000000 3.730984 4.951133 3.252216 2.441493 7.400112 6.835917 2.111069 6.460020 2.232032 2.915160 2.829995 1.100887 4.383401 4.106958 2.874849 5.413559 5.091223 4.155411 5.087162 5.478821 6.706830 6.790211 7.811569 7.849608 3.111582 2.778258 1.796153 0.000000 5.309174 2.923107 3.238152 4.910622 4.847516 5.777240 3.839476 4.666035 2.737138 3.763602 2.172583 3.875264 3.641871 1.093615 3.436613 4.920135 2.171783 3.928316 3.420052 6.014057 5.364806 7.236637 6.704577 7.535648 2.309736 4.488081 4.594043 4.577471 0.000000 4.749909 4.696395 4.633008 4.159142 5.766859 4.826093 3.815965 4.652387 2.797433 3.051583 2.191123 2.984615 4.007403 3.447427 1.096691 4.642126 3.928085 2.159907 3.412321 4.658482 5.763251 5.770911 6.690574 6.695027 3.850167 2.477078 3.903257 2.398168 4.349737 0.000000 7.496095 4.811247 5.086291 6.232427 2.434581 3.976606 5.525384 2.695097 4.742986 5.635175 3.456504 5.736422 5.379338 2.190537 3.924040 6.263700 1.092876 3.448873 2.169956 7.269640 6.432668 8.262248 7.533273 8.380058 4.693278 6.016809 6.677029 6.093347 2.530476 5.020507 0.000000 7.094245 6.031736 6.070335 5.670657 3.970351 2.425432 5.512677 2.689406 4.767783 5.170476 3.461542 5.174269 5.610679 3.927332 2.193095 6.022649 3.448336 1.092947 2.168714 6.172301 6.740861 6.990501 7.492661 7.606640 5.601214 4.697326 6.216979 4.685621 5.020924 2.513865 4.332836 0.000000 3.172071 4.076105 6.936692 7.123689 8.629852 7.984110 6.355298 7.718019 4.174234 2.698140 4.676302 4.870498 2.822177 5.730168 4.625051 2.196037 6.577170 5.629425 6.510027 1.094888 3.455187 2.162314 3.925215 3.431688 4.836178 2.104455 4.957810 4.749302 6.117547 4.166746 7.492430 5.986916 0.000000 5.195282 2.463112 7.324521 8.628951 7.408057 7.858729 7.486757 7.109482 5.026707 4.195804 5.038578 6.504778 2.656209 4.982094 5.681167 2.167892 5.573867 6.208515 6.140585 3.437038 1.094788 3.921430 2.186052 3.446380 4.918880 4.653450 6.795847 6.963493 4.870296 6.101832 5.924008 6.943883 4.350049 0.000000 5.429774 5.839386 9.355577 9.532706 9.900450 9.110211 8.799096 9.020101 6.551602 5.088490 6.809465 7.332813 4.736311 7.693399 6.569340 3.447436 8.292902 7.249228 8.070426 2.173664 3.921836 1.094968 3.443968 2.179243 7.158090 4.509003 7.435533 7.134179 8.115102 6.140965 9.114115 7.389662 2.483572 5.016354 0.000000 6.833306 4.883749 9.681227 10.736793 8.886929 9.027887 9.680860 8.535519 7.156036 6.044360 7.095727 8.536378 4.666300 7.188702 7.380988 3.448801 7.556613 7.737087 7.807395 3.925730 2.172340 3.444015 1.094966 2.181168 7.246594 6.151472 8.796884 8.793447 7.257410 7.615047 7.910634 8.210990 5.020137 2.523145 4.348558 0.000000 6.918913 6.151429 10.514112 11.104953 10.022842 9.591636 10.211226 9.389331 7.742518 6.372214 7.793974 8.858761 5.424301 8.293497 7.733465 3.932197 8.710471 8.170010 8.635223 3.439368 3.437285 2.179386 2.181815 1.095511 8.121520 6.090372 9.045391 8.853795 8.583307 7.622568 9.300213 8.395511 4.331777 4.354638 2.509097 2.512903 0.000000 C16H13BrN2O5 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 0 380.0855999999998 AuxInfo=1/0/N:24,22,23,20,21,14,15,17,18,12,11,16,19,9,10,13,1,7,8,2,3,4,5,6/E:(2,3)(4,5)(6,7)(8,9)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,16.3,20.1,21.1,22.1,23.1,24.1/rA:37BrO1O1O1O1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s3s4;s5s6;;s1s9;s9;s7s9;s2s10;s11;s11;s13;s14;s15;s8s17s18;s16;s16;s20;s21;s22s23;s9;s10;s12;s12;s14;s15;s17;s18;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2095375 0.1413162 0.0949883 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= 14365 NPrTT= 74064 LenC2= 12262 LenP2D= 38735. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 5.59D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 252 254 255 255 255 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1114.34212948050 -1113.57815373460 0.763975745901 -1103.35168162493 10.226472109668 -1114.31915657709 -10.967474952158 -1111.98672364437 2.332432932723 -1114.82616588776 -2.839442243390 -1114.76762843560 0.058537452155 -1114.77774670834 -0.010118272738 -1114.96702116781 -0.189274459470 -1114.96644307142 0.000578096394 -1114.96797913854 -0.001536067122 -1114.96851075624 -0.000531617696 -1114.96855742472 -0.000046668487 -1114.96856434536 -0.000006920635 -1114.96856812314 -0.000003777780 -1114.96856921353 -0.000001090392 -1114.96856938052 -0.000000166987 -1114.96856941077 -0.000000030255 -1114.96856941336 -0.000000002587 -1114.96856941391 -0.000000000550 -1114.96856941386 0.000000000055 -1114.96856941385 0.000000000002 -1114.96856941 22 1.101029087264e+03 -6.417343797595e+03 2.291512133888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 236131 IEndB= 236131 NGot= 402653184 MDV= 402505250 LenX= 402505250 LenY= 402433520 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652543 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 112 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 6.50D+02 1.12D+01. AX will form 112 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 9.56D+02 5.81D+00. 111 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.86D+00 3.18D-01. 111 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.13D-03 4.13D-03. 102 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 3.35D-07 4.32D-05. 17 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 2.54D-11 7.44D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 9.85D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 567 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.204 14.289 237.176 -19.166 -2.374 197.337 419.306 47.330 419.646 -65.420 -8.371 575.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5828.600S 2017-12-19T12:25:30.000+01:00 -18.82039 -18.81996 -18.80751 -18.80729 -18.78937 -14.22449 -14.21806 -10.02811 -10.00497 -9.98692 -9.98514 -9.96694 -9.96303 -9.95143 -9.95122 -9.95053 -9.94805 -9.94619 -9.94321 -9.94276 -9.93990 -9.93805 -9.93762 -1.12863 -1.11676 -0.98667 -0.97540 -0.96155 -0.83723 -0.81472 -0.80949 -0.77315 -0.75176 -0.72573 -0.71969 -0.71012 -0.70719 -0.65934 -0.62750 -0.59630 -0.59221 -0.57481 -0.56545 -0.54516 -0.52604 -0.51236 -0.50495 -0.49924 -0.48483 -0.47559 -0.47282 -0.46669 -0.45856 -0.44967 -0.43959 -0.43440 -0.43318 -0.42785 -0.41929 -0.41455 -0.40667 -0.40566 -0.39514 -0.39409 -0.37110 -0.36353 -0.35967 -0.34722 -0.34436 -0.33900 -0.33596 -0.33016 -0.28852 -0.28435 -0.27843 -0.27681 -0.26868 -0.26790 -0.26536 -0.26338 -0.26031 -0.25885 -0.25600 -0.24524 -0.23941 -0.14818 -0.14195 -0.13929 -0.08808 -0.07687 -0.06930 -0.05709 -0.02523 0.01222 0.02245 0.02628 0.03813 0.04817 0.06037 0.07033 0.07281 0.07926 0.08508 0.08904 0.09883 0.10368 0.10956 0.11792 0.12233 0.12717 0.13307 0.13684 0.14273 0.14410 0.14793 0.15062 0.16195 0.17142 0.17608 0.18343 0.18638 0.19174 0.20325 0.20928 0.21476 0.21728 0.23091 0.24553 0.25107 0.25392 0.25917 0.26285 0.27230 0.28664 0.28832 0.29143 0.30086 0.30339 0.30779 0.31486 0.32084 0.32187 0.32755 0.32987 0.33619 0.33846 0.34502 0.35151 0.35321 0.35894 0.37066 0.37225 0.37651 0.38236 0.38451 0.38916 0.39319 0.39666 0.40133 0.41121 0.41494 0.42274 0.43316 0.43938 0.44255 0.44845 0.46492 0.47333 0.47815 0.48987 0.49370 0.50551 0.50999 0.52093 0.53181 0.53598 0.55117 0.55515 0.56047 0.57320 0.57870 0.58579 0.59255 0.59440 0.60214 0.60757 0.62837 0.63795 0.64390 0.66428 0.67027 0.68010 0.68477 0.69599 0.69897 0.72479 0.73262 0.74048 0.76190 0.78614 0.79396 0.81115 0.81171 0.82535 0.85889 0.86642 0.87855 0.88932 0.89388 0.90437 0.91488 0.92525 0.93646 0.94984 0.95941 0.96639 0.98458 1.01892 1.02522 1.02929 1.04535 1.08377 1.09528 1.11206 1.11967 1.14411 1.17236 1.18047 1.19365 1.24543 1.26676 1.30963 1.32687 1.36328 1.37705 1.42539 1.45720 1.48881 1.54559 1.57351 1.69557 1.69713 1.73784 7.05427 22.25319 22.30715 22.46513 22.49619 22.52300 22.53905 22.54493 22.55835 22.57812 22.61286 22.64935 22.65040 22.66592 22.69160 22.74365 22.74661 31.24737 31.33625 41.43775 41.44166 41.51930 41.53249 41.54755 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 Br O O O O O N N 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 0.046700 -0.199629 -0.197016 -0.188989 -0.200677 -0.205038 0.152771 0.028097 -0.192359 -0.740580 0.503774 -0.428156 0.233347 -0.361492 -0.360931 0.323591 -0.361306 -0.375857 0.381623 -0.324549 -0.340189 -0.247681 -0.225432 -0.217475 0.333246 0.306488 0.282472 0.253463 0.270232 0.234468 0.290110 0.287500 0.241030 0.279537 0.237473 0.240891 0.240542 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 O O N N C C C C C C C C C C C C C C C C 0.046700 -0.199629 -0.197016 -0.188989 -0.200677 -0.205038 0.152771 0.028097 0.140887 -0.434091 0.503774 0.107779 0.233347 -0.091260 -0.126463 0.323591 -0.071195 -0.088357 0.381623 -0.083519 -0.060652 -0.010208 0.015459 0.023067 0.00000 2.91074758e+00 -7.46365019e-01 -1.13416299e+00 2.48204132e+02 1.42886653e+01 2.37175661e+02 -1.91663435e+01 -2.37412088e+00 1.97336650e+02 -7.1376 -2.0598 -0.0007 -0.0005 -0.0001 5.8023 17.9619 18.5122 28.6615 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9455 18.4686 28.6416 33.9636 39.1473 40.7879 57.0944 70.4346 81.0124 114.4093 119.9938 143.3747 155.9425 160.6005 172.2079 204.7097 250.5162 272.7009 307.1540 340.5463 393.3066 397.6982 406.9869 413.5325 435.0238 470.8842 491.3287 516.1293 525.3201 555.0604 577.0296 612.6112 627.0859 636.9700 656.4025 667.2075 672.7651 690.3066 711.1384 740.8623 757.3944 781.4268 802.6965 808.2980 847.1811 852.2587 854.6059 865.1591 944.4854 966.1055 975.3348 986.0502 989.0305 991.9525 996.2863 1006.1658 1012.9865 1026.3040 1058.8263 1085.5113 1092.9931 1093.5418 1114.4296 1148.4936 1173.1585 1177.6979 1185.3974 1193.6008 1199.4553 1210.5613 1221.6629 1228.9005 1261.8616 1289.7545 1307.5543 1318.3711 1328.9117 1343.9831 1373.3072 1389.9210 1401.3832 1427.0850 1430.6237 1437.4470 1450.4992 1479.0814 1479.7014 1562.8313 1593.5883 1598.5844 1606.8956 1609.9930 3028.1451 3058.1877 3084.9438 3113.0807 3128.2208 3134.5371 3142.2532 3153.0822 3163.1165 3167.4831 3174.0157 3183.6071 3188.7160 7.5765 7.3683 9.7995 11.5686 9.2283 4.7868 7.8567 6.0249 8.4879 8.8739 10.4556 7.1329 9.1435 4.8883 8.2360 6.3568 5.5854 6.7817 6.8310 6.1104 5.1740 2.8197 2.8721 5.5228 4.1607 4.5716 6.1055 5.5886 4.7696 5.0970 4.7117 6.4360 6.9807 5.6699 5.9912 6.1597 4.2367 1.9514 2.6917 4.6458 4.0360 5.4024 4.3470 3.2419 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