Gaussian 09 GINC-KIMIK2030 CBGUSER 000241805 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 378.1341999999997 0 1 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14746.inp" -scrdir="/scratch/" chk=000241805.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 000241805 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 20 21 22 22 23 23 24 24 25 20 18 19 10 18 19 6 7 11 8 26 27 9 12 9 14 15 11 13 28 13 29 30 20 31 21 32 17 18 22 19 23 21 33 24 34 25 35 25 36 37 1.9157 1.2007 1.2009 1.4428 1.456 1.4554 1.5117 1.4296 1.3818 1.5104 1.1074 1.108 1.4667 1.3872 1.4326 1.3839 1.3868 1.4155 1.4039 1.0914 1.4027 1.0889 1.0931 1.4059 1.0888 1.4077 1.088 1.4197 1.4995 1.3788 1.4996 1.3788 1.3916 1.0907 1.4152 1.0911 1.4152 1.0911 1.3904 1.0917 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 10 18 6 6 7 5 5 5 8 8 26 5 5 9 6 6 9 7 7 8 4 4 11 5 5 10 7 7 13 10 10 12 8 8 20 9 9 21 17 17 18 16 16 19 2 2 4 3 3 4 1 1 14 15 15 20 16 16 24 17 17 25 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 19 19 7 11 11 8 26 27 26 27 27 9 12 12 9 14 14 8 15 15 11 13 13 10 28 28 13 29 29 12 30 30 20 31 31 21 32 32 18 22 22 19 23 23 4 16 16 4 17 17 14 21 21 20 33 33 24 34 34 25 35 35 25 36 36 24 37 37 124.3585 124.4095 111.232 110.2484 128.4597 121.2918 102.9587 111.8927 111.7349 111.9856 111.9547 106.4483 108.347 120.1847 131.4683 110.2329 128.8591 120.908 108.2128 131.209 120.5783 119.1491 119.7134 121.1375 117.9154 120.8494 121.2295 119.1052 120.9996 119.8951 120.3643 120.7265 118.9045 117.3408 121.4731 121.1862 118.7688 121.1185 120.1128 109.132 121.2991 129.5686 109.1321 121.2946 129.5731 125.1589 129.5962 105.2445 125.2223 129.5193 105.258 118.3392 119.0024 122.6585 119.7458 119.4101 120.8441 117.6067 121.4635 120.9298 117.6089 121.463 120.9281 121.0954 118.8984 120.0062 121.0953 118.8998 120.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 18 18 19 19 10 10 19 19 10 10 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 26 26 27 27 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 4 4 13 13 4 4 11 11 7 7 29 29 8 8 31 31 9 9 32 32 18 18 22 22 17 17 22 22 17 17 18 18 16 16 23 23 16 16 19 19 1 1 14 14 16 16 34 34 17 17 35 35 22 22 36 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 10 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 11 13 11 13 2 16 2 16 3 17 3 17 8 26 27 8 26 27 9 12 9 12 10 28 10 28 9 14 9 14 9 14 8 15 8 15 13 29 13 29 7 15 7 15 20 31 20 31 21 32 21 32 5 28 5 28 12 30 12 30 10 30 10 30 1 21 1 21 20 33 20 33 19 23 19 23 2 4 2 4 24 34 24 34 3 4 3 4 25 35 25 35 15 33 15 33 25 36 25 36 24 37 24 37 23 37 23 37 157.8462 -22.1382 -22.1451 157.8705 0.2744 -179.9282 -179.7334 0.0641 0.3234 -179.8507 -179.6688 0.157 0.1135 120.5435 -120.2006 -179.8515 -59.4215 59.8344 -0.1142 179.8537 179.8537 -0.1783 -179.7262 -0.5862 0.3122 179.4522 -0.0723 179.9248 -120.4385 59.5587 120.0907 -59.9122 0.0656 -179.9182 -179.8974 0.1188 -0.1287 179.927 179.8307 -0.1136 0.0078 179.9937 -179.9896 -0.0037 -179.9951 0.0162 0.0018 -179.9869 179.985 -0.0026 0.0029 -179.9847 179.8663 0.7298 -0.1496 -179.2861 179.8321 0.6284 -0.152 -179.3556 0.2891 179.5072 -179.7659 -0.5479 179.9984 0.0009 -0.0129 179.9896 -0.0003 -179.9969 179.9875 -0.0091 0.3821 -179.7538 -179.7661 0.0979 179.5083 -0.2768 -0.3273 179.8875 -0.0564 179.9509 179.7618 -0.2308 179.4832 -0.3324 -0.3661 179.8183 -0.0605 179.9425 179.7728 -0.2241 -179.9992 -0.0026 -0.0017 179.9949 -0.017 179.9993 179.9757 -0.008 -0.0129 179.9963 179.984 -0.0067 0.0526 -179.9568 -179.9639 0.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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= 15051 NPrTT= 77967 LenC2= 12238 LenP2D= 38901. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 275 RedAO= T EigKep= 2.78D-04 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00470 0.00895 0.00901 0.01009 0.01196 0.01334 0.01508 0.01580 0.01619 0.01704 0.01733 0.01746 0.01829 0.01989 0.02003 0.02042 0.02047 0.02058 0.02063 0.02099 0.02107 0.02123 0.02126 0.02140 0.02163 0.02173 0.02180 0.02191 0.02196 0.02214 0.03855 0.04307 0.04898 0.07109 0.08492 0.09283 0.15122 0.15871 0.15987 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16071 0.17670 0.21672 0.22001 0.22449 0.22468 0.23259 0.23524 0.23641 0.24490 0.24528 0.24647 0.24837 0.24849 0.24993 0.25000 0.25004 0.25017 0.25429 0.27114 0.30032 0.30504 0.31118 0.31552 0.32787 0.32867 0.33197 0.34488 0.34622 0.34629 0.34684 0.34695 0.34744 0.34836 0.34941 0.34997 0.35082 0.35260 0.36171 0.37007 0.38401 0.39530 0.40834 0.40908 0.41513 0.41799 0.42761 0.43433 0.44196 0.44353 0.45800 0.46171 0.46796 0.47043 0.47711 0.47994 0.48496 0.49190 0.77049 1.04427 RFO step: Lambda=-4.80801362D-07. 1 2 3 0.00159340 0.00000116 0.00000000 0.00000062 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.71687 2.36897 2.36981 2.71830 2.72887 2.72784 2.88058 2.69835 2.64812 2.88070 2.09285 2.09282 2.78333 2.66782 2.70024 2.65607 2.66853 2.68500 2.68504 2.06427 2.66369 2.06954 2.06347 2.67125 2.06740 2.67223 2.06964 2.67007 2.82344 2.65120 2.82289 2.65129 2.67044 2.06648 2.68177 2.06799 2.68169 2.06798 2.68066 2.06954 2.06956 2.17692 2.17531 1.93095 1.92118 2.24921 2.11278 1.79323 1.95532 1.95162 1.95258 1.95312 1.86035 1.89528 2.09536 2.29255 1.92124 2.25163 2.11031 1.89384 2.28930 2.10004 2.08907 2.08671 2.10741 2.06911 2.11506 2.09888 2.08240 2.11362 2.08715 2.09922 2.08817 2.09570 2.05461 2.12172 2.10686 2.08207 2.11543 2.08568 1.89863 2.12133 2.26322 1.89826 2.12107 2.26385 2.19722 2.23784 1.84811 2.19626 2.23809 1.84882 2.07361 2.07293 2.13664 2.08270 2.10422 2.09626 2.05006 2.10772 2.12540 2.05003 2.10811 2.12505 2.11177 2.08877 2.08264 2.11210 2.08852 2.08256 2.50705 -0.63700 -0.63642 2.50271 -0.00785 3.13876 3.13539 -0.00118 -0.00285 -3.13908 3.13710 0.00087 0.00230 2.10087 -2.09506 -3.13526 -1.03670 1.05056 -0.00194 3.13981 3.13600 -0.00544 -3.13355 -0.00954 0.01245 3.13647 -0.00187 3.13852 -2.10232 1.03807 2.09446 -1.04834 0.00070 -3.14003 -3.14107 0.00138 -0.00635 3.14119 3.13544 -0.00021 0.00081 -3.14153 -3.13969 0.00115 -3.14091 0.00086 -0.00064 3.14114 3.14004 -0.00041 -0.00061 -3.14105 3.13116 0.00697 -0.00795 -3.13213 3.14040 0.01349 -0.00368 -3.13059 0.01079 3.13765 -3.13665 -0.00980 3.14051 -0.00041 -0.00127 3.14101 -0.00041 -3.14150 3.14006 -0.00103 -0.00053 -3.13938 3.14065 0.00181 -3.13537 0.00104 0.00667 -3.14010 -0.00117 3.14090 3.13992 -0.00120 -3.13624 -0.00019 0.00231 3.13836 -0.00094 3.14021 -3.13915 0.00200 -3.13998 0.00111 0.00094 -3.14116 -0.00023 -3.14136 3.14088 -0.00026 -0.00046 3.14106 3.14157 -0.00009 0.00106 -3.14046 -3.14099 0.00067 0.00006 0.00000 -0.00004 -0.00001 0.00014 0.00003 0.00002 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 0.00003 0.00005 0.00001 0.00006 0.00002 0.00005 0.00001 -0.00003 0.00004 0.00002 0.00005 0.00002 -0.00010 0.00003 0.00003 0.00004 0.00003 0.00002 0.00001 0.00007 0.00001 0.00007 0.00001 0.00002 0.00000 0.00000 0.00013 -0.00011 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00014 0.00018 -0.00004 0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00004 0.00002 -0.00006 0.00004 0.00001 -0.00005 0.00009 -0.00005 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00006 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00004 -0.00005 0.00000 0.00004 -0.00005 -0.00002 -0.00004 0.00006 -0.00002 -0.00005 0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00010 -0.00012 -0.00053 0.00068 -0.00015 0.00021 0.00013 -0.00034 0.00004 0.00008 -0.00012 -0.00001 0.00017 -0.00016 0.00011 0.00017 -0.00027 0.00010 0.00020 -0.00030 0.00012 0.00006 -0.00019 0.00010 0.00004 -0.00014 0.00032 -0.00018 -0.00014 -0.00007 0.00013 -0.00006 -0.00012 0.00024 -0.00012 0.00000 -0.00013 0.00013 0.00001 0.00029 -0.00030 0.00002 0.00029 -0.00031 -0.00007 -0.00032 0.00039 -0.00006 -0.00034 0.00040 -0.00187 -0.00303 0.00015 -0.00101 0.00019 0.00030 -0.00158 -0.00147 0.00012 -0.00015 0.00189 0.00162 0.00028 0.00034 0.00027 0.00020 0.00026 0.00020 -0.00023 -0.00035 -0.00016 -0.00027 -0.00004 -0.00008 -0.00012 -0.00017 -0.00022 -0.00017 -0.00031 -0.00026 -0.00019 -0.00013 0.00009 0.00004 0.00022 0.00017 0.00015 0.00025 0.00000 0.00010 0.00009 0.00013 0.00004 0.00008 -0.00010 -0.00008 -0.00004 -0.00002 -0.00002 -0.00003 -0.00007 -0.00007 -0.00053 -0.00048 0.00065 0.00069 0.00039 0.00032 -0.00078 -0.00086 0.00037 0.00045 0.00028 0.00035 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00025 -0.00011 0.00045 0.00009 0.00084 0.00073 0.00062 0.00051 -0.00013 0.00012 0.00011 0.00036 -0.00141 -0.00113 -0.00100 -0.00073 -0.00002 0.00023 -0.00046 -0.00022 -0.00001 0.00001 0.00004 0.00005 0.00012 0.00011 -0.00014 -0.00015 0.00000 0.00011 -0.00025 -0.00014 -0.00005 -0.00016 -0.00004 -0.00015 0.00029 -0.00005 -0.00008 -0.00001 0.00037 0.00011 0.00006 -0.00004 0.00009 0.00006 0.00000 0.00001 0.00003 0.00009 0.00000 0.00005 0.00011 0.00003 0.00011 0.00007 0.00014 0.00004 -0.00009 0.00010 0.00007 0.00012 0.00005 -0.00031 0.00013 0.00005 0.00013 0.00005 0.00005 0.00002 0.00018 0.00002 0.00019 0.00002 0.00006 0.00001 0.00001 0.00044 -0.00045 0.00002 -0.00006 0.00017 -0.00011 0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00009 0.00004 0.00003 -0.00007 -0.00007 0.00003 0.00004 0.00003 0.00010 -0.00012 -0.00055 0.00068 -0.00013 0.00020 0.00013 -0.00033 0.00004 0.00008 -0.00011 -0.00002 0.00018 -0.00016 0.00011 0.00016 -0.00027 0.00009 0.00020 -0.00029 0.00013 0.00006 -0.00019 0.00011 0.00003 -0.00014 0.00031 -0.00015 -0.00017 -0.00008 0.00017 -0.00009 -0.00011 0.00024 -0.00013 0.00001 -0.00015 0.00014 0.00002 0.00029 -0.00031 0.00003 0.00029 -0.00032 -0.00007 -0.00032 0.00040 -0.00006 -0.00035 0.00040 -0.00185 -0.00303 0.00017 -0.00101 0.00007 0.00047 -0.00171 -0.00130 0.00015 -0.00029 0.00193 0.00149 0.00028 0.00035 0.00028 0.00021 0.00027 0.00020 -0.00024 -0.00035 -0.00017 -0.00028 -0.00003 -0.00008 -0.00012 -0.00016 -0.00023 -0.00017 -0.00032 -0.00026 -0.00019 -0.00013 0.00009 0.00005 0.00022 0.00018 0.00014 0.00025 0.00000 0.00011 0.00009 0.00013 0.00004 0.00008 -0.00010 -0.00008 -0.00004 -0.00002 -0.00002 -0.00003 -0.00007 -0.00008 -0.00054 -0.00049 0.00065 0.00070 0.00039 0.00032 -0.00080 -0.00087 0.00039 0.00047 0.00029 0.00036 0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00031 -0.00008 0.00049 0.00010 0.00100 0.00059 0.00080 0.00039 -0.00015 0.00012 0.00007 0.00034 -0.00155 -0.00109 -0.00111 -0.00066 -0.00002 0.00023 -0.00050 -0.00025 -0.00001 0.00001 0.00004 0.00005 0.00012 0.00011 -0.00015 -0.00015 -0.00001 0.00011 -0.00026 -0.00014 -0.00005 -0.00017 -0.00004 -0.00016 3.71716 2.36892 2.36972 2.71829 2.72924 2.72795 2.88064 2.69831 2.64821 2.88077 2.09284 2.09284 2.78335 2.66791 2.70024 2.65612 2.66864 2.68502 2.68515 2.06435 2.66383 2.06958 2.06338 2.67135 2.06747 2.67235 2.06969 2.66976 2.82357 2.65125 2.82302 2.65133 2.67049 2.06651 2.68194 2.06802 2.68188 2.06800 2.68072 2.06955 2.06956 2.17736 2.17485 1.93097 1.92113 2.24939 2.11267 1.79328 1.95537 1.95164 1.95259 1.95309 1.86026 1.89532 2.09539 2.29248 1.92118 2.25166 2.11035 1.89387 2.28940 2.09992 2.08851 2.08739 2.10728 2.06930 2.11519 2.09855 2.08244 2.11369 2.08704 2.09920 2.08835 2.09554 2.05472 2.12188 2.10659 2.08216 2.11563 2.08539 1.89876 2.12139 2.26303 1.89837 2.12110 2.26371 2.19753 2.23770 1.84794 2.19618 2.23826 1.84873 2.07350 2.07317 2.13651 2.08272 2.10407 2.09640 2.05008 2.10801 2.12509 2.05005 2.10840 2.12473 2.11170 2.08845 2.08304 2.11204 2.08817 2.08297 2.50520 -0.64003 -0.63625 2.50171 -0.00778 3.13924 3.13368 -0.00248 -0.00270 -3.13936 3.13902 0.00236 0.00259 2.10122 -2.09478 -3.13506 -1.03643 1.05076 -0.00218 3.13946 3.13583 -0.00572 -3.13358 -0.00962 0.01234 3.13630 -0.00209 3.13835 -2.10264 1.03780 2.09427 -1.04847 0.00079 -3.13999 -3.14085 0.00156 -0.00621 3.14144 3.13544 -0.00010 0.00090 -3.14140 -3.13965 0.00123 -3.14101 0.00079 -0.00067 3.14112 3.14002 -0.00043 -0.00068 -3.14113 3.13062 0.00648 -0.00729 -3.13143 3.14079 0.01380 -0.00448 -3.13147 0.01118 3.13811 -3.13637 -0.00944 3.14053 -0.00043 -0.00127 3.14096 -0.00040 -3.14150 3.14008 -0.00102 -0.00022 -3.13946 3.14115 0.00191 -3.13437 0.00163 0.00748 -3.13971 -0.00132 3.14101 3.13999 -0.00086 -3.13779 -0.00128 0.00120 3.13771 -0.00096 3.14045 -3.13965 0.00175 -3.13998 0.00112 0.00097 -3.14111 -0.00011 -3.14125 3.14073 -0.00041 -0.00047 3.14117 3.14131 -0.00023 0.00101 -3.14063 -3.14103 0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000032 0.006656 0.001594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.393432e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 16 16 17 17 20 21 22 22 23 23 24 24 25 20 18 19 10 18 19 6 7 11 8 26 27 9 12 9 14 15 11 13 28 13 29 30 20 31 21 32 17 18 22 19 23 21 33 24 34 25 35 25 36 37 1.9669 1.2536 1.254 1.4385 1.4441 1.4435 1.5243 1.4279 1.4013 1.5244 1.1075 1.1075 1.4729 1.4118 1.4289 1.4055 1.4121 1.4208 1.4209 1.0924 1.4096 1.0952 1.0919 1.4136 1.094 1.4141 1.0952 1.4129 1.4941 1.403 1.4938 1.403 1.4131 1.0935 1.4191 1.0943 1.4191 1.0943 1.4185 1.0952 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 10 10 18 6 6 7 5 5 5 8 8 26 5 5 9 6 6 9 7 7 8 4 4 11 5 5 10 7 7 13 10 10 12 8 8 20 9 9 21 17 17 18 16 16 19 2 2 4 3 3 4 1 1 14 15 15 20 16 16 24 17 17 25 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 18 19 19 7 11 11 8 26 27 26 27 27 9 12 12 9 14 14 8 15 15 11 13 13 10 28 28 13 29 29 12 30 30 20 31 31 21 32 32 18 22 22 19 23 23 4 16 16 4 17 17 14 21 21 20 33 33 24 34 34 25 35 35 25 36 36 24 37 37 124.7286 124.6359 110.6354 110.0758 128.8704 121.0534 102.7443 112.0319 111.8195 111.8745 111.9054 106.5905 108.5913 120.0553 131.3534 110.0792 129.009 120.9118 108.5092 131.1674 120.3233 119.6946 119.5594 120.7458 118.5511 121.184 120.2572 119.313 121.1012 119.5849 120.2762 119.6435 120.0749 117.7205 121.5656 120.7139 119.294 121.2052 119.5008 108.7836 121.5434 129.673 108.7622 121.5286 129.709 125.8914 128.219 105.8889 125.8364 128.2329 105.9299 118.8094 118.7703 122.4204 119.3301 120.563 120.1069 117.46 120.7633 121.7767 117.4579 120.7858 121.7564 120.9957 119.6778 119.3266 121.0144 119.6634 119.3222 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 18 18 19 19 10 10 19 19 10 10 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 26 26 27 27 5 5 12 12 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 4 4 13 13 4 4 11 11 7 7 29 29 8 8 31 31 9 9 32 32 18 18 22 22 17 17 22 22 17 17 18 18 16 16 23 23 16 16 19 19 1 1 14 14 16 16 34 34 17 17 35 35 22 22 36 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 10 10 10 10 18 18 18 18 19 19 19 19 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 8 8 9 9 9 9 12 12 12 12 9 9 9 9 14 14 14 14 15 15 15 15 11 11 11 11 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 17 17 17 17 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 11 13 11 13 2 16 2 16 3 17 3 17 8 26 27 8 26 27 9 12 9 12 10 28 10 28 9 14 9 14 9 14 8 15 8 15 13 29 13 29 7 15 7 15 20 31 20 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179.959 -0.0147 -0.0266 179.9694 179.9989 -0.0051 0.0608 -179.9353 -179.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 378.1341999999997 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0.78491 0.93641 0.83658 -0.03578 0.05865 0.26353 1.17436 0.81406 0.75377 0.50969 0.93692 0.90889 0.78422 0.06260 0.03429 0.21226 1.17436 0.81400 0.75473 0.55332 0.92036 0.95898 0.74674 0.03907 0.18766 0.21104 1.17436 0.81400 0.75472 0.55289 0.91982 0.95952 0.74685 0.04301 0.18336 0.21154 1.17441 0.81412 0.75917 0.51468 0.94351 0.92025 0.74831 0.13089 -0.01939 0.22865 1.17441 0.81412 0.75912 0.51478 0.93582 0.92818 0.74812 0.09379 0.01921 0.22735 0.50505 0.24421 0.50437 0.24328 0.50933 0.19368 0.51882 0.23514 0.50898 0.20646 0.51535 0.21922 0.51836 0.23022 0.51436 0.23585 0.51266 0.21612 0.51272 0.21627 0.51592 0.24159 0.51593 0.24168 5.2450 0.3849 0.0771 5.2597 -133.1446 -146.7429 -156.0522 6.3215 1.2283 5.2874 12.1686 -1.4297 -10.7389 6.3215 1.2283 5.2874 685.7011 -19.9507 -3.7199 48.7371 -20.6191 -4.0889 81.8008 -5.6475 -6.3152 -13.8708 -18528.5466 -1536.9469 -239.2602 494.4576 139.1454 248.6973 1.5936 26.8860 -36.3013 -3204.4457 -3460.2871 -302.2956 15.7999 14.2816 49.0294 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 0 378.1341999999997 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.329453 0.000000 10.578723 4.738987 0.000000 10.305701 2.404029 2.403340 0.000000 6.605678 5.224975 4.242647 3.743040 0.000000 5.568498 6.683004 5.137257 5.108420 1.524340 0.000000 6.213719 5.221139 5.233579 4.255517 1.427907 2.420089 0.000000 4.230647 7.373997 6.434420 6.112494 2.381729 1.524402 2.355283 0.000000 4.764059 6.633262 6.470627 5.705437 2.355694 2.420996 1.472873 1.428905 0.000000 8.902829 3.003095 2.999934 1.438463 2.426048 3.892544 2.817120 4.745549 4.268947 0.000000 7.992530 4.281755 2.984656 2.472426 1.401322 2.639767 2.463120 3.762069 3.688897 1.420840 0.000000 7.354851 4.250220 5.249651 3.763758 2.459915 3.756055 1.411752 3.742473 2.628693 2.454633 2.857905 0.000000 8.624901 2.987935 4.277304 2.470748 2.817012 4.325929 2.434831 4.738791 3.860857 1.420862 2.470181 1.409566 0.000000 2.923430 8.751644 7.698184 7.507405 3.766704 2.645110 3.691893 1.405534 2.465921 6.149546 5.122750 5.028862 6.111197 0.000000 4.249802 7.480387 7.769386 6.846289 3.742370 3.758918 2.627101 2.464417 1.412125 5.414883 5.025006 3.335168 4.723082 2.863935 0.000000 12.620145 2.474148 3.580220 2.344994 6.061768 7.386137 6.528212 8.431400 7.991023 3.742063 4.754109 5.840689 4.446183 9.823064 9.066809 0.000000 12.424209 3.580213 2.474418 2.344963 5.828332 7.007154 6.531418 8.198582 7.951328 3.741512 4.448354 6.078858 4.750665 9.556176 9.139361 1.412939 0.000000 11.357258 1.253603 3.581292 1.444054 4.924385 6.340095 5.210662 7.235981 6.673332 2.553665 3.752647 4.438042 3.058042 8.635090 7.684507 1.494102 2.363946 0.000000 10.988319 3.581048 1.254048 1.443510 4.425553 5.570582 5.217356 6.771560 6.593164 2.552102 3.058433 4.946236 3.749076 8.116334 7.827570 2.363391 1.493811 2.374501 0.000000 1.966883 9.382078 8.797618 8.381621 4.729733 3.881938 4.249380 2.412893 2.797234 6.966142 6.129555 5.396763 6.658041 1.413564 2.440138 10.692208 10.542979 9.412125 9.124913 0.000000 2.922516 8.843659 8.850062 8.119668 4.744245 4.334025 3.864167 2.825447 2.438815 6.681240 6.112624 4.727752 6.097544 2.477300 1.414083 10.378775 10.380648 9.017861 9.021491 1.413137 0.000000 13.938894 3.166752 4.866524 3.721752 7.417220 8.750039 7.818181 9.773069 9.282645 5.079109 6.127109 7.033825 5.637306 11.165606 10.304356 1.402955 2.457382 2.622407 3.703456 12.004257 11.639033 0.000000 13.575682 4.866317 3.167656 3.721808 7.025807 8.090192 7.823796 9.360933 9.213097 5.078414 5.640038 7.433795 6.122630 10.683444 10.434306 2.457243 1.403000 3.703922 2.622569 11.732413 11.642613 2.880550 0.000000 14.985296 4.556963 5.243634 4.702021 8.394210 9.644383 8.930625 10.773873 10.390640 6.128011 7.039964 8.235866 6.832643 12.152963 11.476489 2.412137 2.797071 3.856399 4.270763 13.070875 12.786656 1.419130 2.469927 0.000000 14.820088 5.242894 4.557719 4.701887 8.226620 9.356337 8.932898 10.592029 10.359975 6.127577 6.836483 8.406887 7.035102 11.937539 11.534000 2.796735 2.412115 4.270827 3.856281 12.948644 12.788114 2.469733 1.419091 1.418544 0.000000 5.829695 6.909283 5.426804 5.409702 2.194696 1.107486 3.185813 2.192790 3.185715 4.322093 3.008619 4.451247 4.903695 3.011819 4.452591 7.561835 7.191199 6.570619 5.829843 4.309897 4.907688 8.882876 8.232333 9.749713 9.464371 0.000000 5.834683 7.253153 4.941371 5.402849 2.192040 1.107474 3.181546 2.193166 3.183067 4.316844 3.009752 4.445892 4.895504 3.015602 4.450438 7.649586 7.078568 6.749190 5.605286 4.312477 4.907658 9.040555 8.036997 9.814251 9.374344 1.775791 0.000000 8.490799 4.763453 2.456398 2.701245 2.177655 2.934434 3.459045 4.312614 4.531989 2.185447 1.092365 3.950214 3.458782 5.570111 5.918873 4.735114 4.176984 4.022812 2.797275 6.725352 6.893115 6.097358 5.200394 6.837633 6.462397 3.054052 3.054331 0.000000 7.405792 4.710996 6.244873 4.639235 3.460469 4.608117 2.188532 4.284911 2.955356 3.443942 3.953010 1.095154 2.170373 5.419212 3.180193 6.537656 6.911142 5.107462 5.875789 5.508594 4.586482 7.630824 8.274451 8.887983 9.166968 5.322422 5.316933 5.045290 0.000000 9.526576 2.447798 4.750461 2.687653 3.908839 5.416929 3.427270 5.769788 4.783425 2.178514 3.454142 2.172982 1.091939 7.119028 5.470080 4.160470 4.718318 2.782634 4.007971 7.566141 6.876946 5.182951 6.079187 6.443474 6.818024 5.979076 5.972120 4.353718 2.497492 0.000000 3.023294 9.436527 7.964397 8.034571 4.325363 2.948570 4.541035 2.186843 3.466096 6.751354 5.578623 5.927948 6.897846 1.094020 3.957854 10.324385 9.947128 9.224068 8.499080 2.185124 3.464714 11.679747 10.992624 12.590770 12.282291 3.064730 3.071021 5.832517 6.414048 7.944440 0.000000 5.095657 7.250185 8.080875 6.909509 4.284126 4.610371 2.954104 3.464811 2.190009 5.525993 5.415048 3.180796 4.582687 3.959094 1.095206 9.016261 9.225053 7.591651 8.002008 3.431380 2.173566 10.182495 10.556851 11.410646 11.576772 5.323492 5.320535 6.405640 2.673366 5.141855 5.052960 0.000000 3.010612 9.593862 9.852446 9.028041 5.778747 5.426847 4.791814 3.918787 3.435679 7.594611 7.124437 5.481545 6.883658 3.460084 2.183584 11.247405 11.314228 9.854602 9.982311 2.177862 1.093535 12.473844 12.596554 13.657635 13.712823 5.985092 5.984979 7.943289 5.153525 7.567721 4.356312 2.509475 0.000000 14.214022 3.016941 5.755669 4.254311 7.829798 9.214040 8.075418 10.128300 9.525502 5.477708 6.625955 7.170709 5.813385 11.519920 10.449963 2.176336 3.449500 2.924067 4.537098 12.270144 11.808586 1.094334 3.974811 2.201625 3.469472 9.340945 9.610419 6.725194 7.646399 5.218184 12.098186 10.236358 12.586072 0.000000 13.581882 5.755903 3.018656 4.254831 7.166971 8.084163 8.085493 9.418919 9.406459 5.477053 5.815827 7.849145 6.621519 10.685608 10.674971 3.449555 2.176608 4.537966 2.924969 11.798916 11.815320 3.974809 1.094326 3.469466 2.201370 8.226167 7.887344 5.234666 8.745817 6.707913 10.907074 10.883740 12.799844 5.069017 0.000000 16.016346 5.318685 6.332725 5.739847 9.440455 10.703489 9.934935 11.815747 11.398546 7.151068 8.096902 9.184914 7.780832 13.197807 12.452578 3.409892 3.892082 4.781829 5.364752 14.095526 13.777714 2.179975 3.453778 1.095153 2.175642 10.787992 10.896329 7.907574 9.783035 7.313544 13.647060 12.344361 14.628158 2.537740 4.366483 0.000000 15.744158 6.331983 5.319487 5.739687 9.177795 10.244773 9.938559 11.523486 11.349469 7.150449 7.784761 9.453096 8.091464 12.847983 12.545570 3.891757 3.409798 5.364826 4.781741 13.896063 13.780130 3.453634 2.179792 2.175602 1.095162 10.332287 10.193510 7.332617 10.225114 7.887335 13.144228 12.613070 14.718575 4.366629 2.537132 2.491259 0.000000 0.8664456 0.0519918 0.0496100 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15051 NPrTT= 77967 LenC2= 12197 LenP2D= 38677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 275 RedAO= T EigKep= 3.06D-04 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 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= 259 259 259 259 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1024.32180175824 -1024.43117126536 -0.109369507120 -1024.56581898159 -0.134647716233 -1023.92848994411 0.637329037480 -1024.68174210534 -0.753252161223 -1024.72877227808 -0.047030172738 -1024.73036937909 -0.001597101016 -1024.73043023940 -0.000060860311 -1024.73045366098 -0.000023421577 -1024.73045527843 -0.000001617455 -1024.73045543961 -0.000000161173 -1024.73045547304 -0.000000033430 -1024.73045548350 -0.000000010461 -1024.73045548428 -0.000000000776 -1024.73045548436 -0.000000000084 -1024.73045548435 0.000000000013 -1024.73045548 16 1.011899850391e+03 -6.093890715380e+03 2.200411294629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=730881174. IVT= 248799 IEndB= 248799 NGot= 939524096 MDV= 219155073 LenX= 219155073 LenY= 219079007 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= 37950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.06355156e+00 1.51423784e-01 3.03242746e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.018351850 0.005007296 0.001208810 -0.012504855 -0.077321350 0.011622389 -0.029019805 0.072796146 -0.012732628 0.000055041 -0.000436565 -0.000215846 -0.009682376 -0.004526926 -0.001279614 0.001194730 0.006413328 0.001257610 -0.009789362 0.014515488 0.003426491 0.009491760 -0.006475659 -0.001554540 0.012551335 0.013428430 0.003212387 0.017950826 0.007304734 0.001703415 0.005669348 0.006209804 0.003048161 0.004065893 -0.009521330 -0.002127291 0.000600938 -0.015343219 -0.005017819 -0.005100283 0.005152759 0.001248558 -0.006696415 -0.008489474 -0.002027565 -0.017582945 0.009769350 -0.002292660 -0.015030259 -0.013547453 0.001583483 0.013970016 0.079183038 -0.011145132 0.030899669 -0.074517200 0.012176200 0.000585748 0.006110119 0.001465274 -0.001328835 -0.015379305 -0.003670803 0.011237893 -0.010007960 0.001989793 0.008824960 0.012276430 -0.001463376 0.007061029 -0.015750957 0.002748256 0.003542174 0.016942374 -0.002511635 -0.000144945 0.000382791 0.000097166 -0.000082829 0.000145119 0.000297178 -0.000002160 -0.001589438 -0.000149217 -0.000766357 -0.004162285 -0.001072699 -0.000720310 0.002890372 0.000508265 -0.001723783 0.003155529 0.000764795 -0.000002669 -0.004788253 -0.001125644 -0.002736413 -0.000249805 -0.000067273 -0.000484280 -0.002391883 0.000306444 -0.000999303 0.002250392 -0.000342249 0.002579077 -0.000199949 0.000147363 0.002469593 0.000765512 -0.000016046 0.079183038 0.016559319 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.74420132750 -1024.74480702902 -0.000605701521 -1024.74477849780 0.000028531224 -1024.74481386821 -0.000035370414 -1024.74481459433 -0.000000726121 -1024.74481497234 -0.000000378002 -1024.74481499888 -0.000000026547 -1024.74481500237 -0.000000003486 -1024.74481500255 -0.000000000182 -1024.74481500259 -0.000000000044 -1024.74481500259 0.000000000006 -1024.74481500 11 1.010874713554e+03 -6.060986574654e+03 2.184518120028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=730881174. IVT= 248799 IEndB= 248799 NGot= 939524096 MDV= 219155073 LenX= 219155073 LenY= 219079007 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= 37950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.779670 -18.779459 -14.073263 -10.037941 -10.037746 -9.965162 -9.963431 -9.949417 -9.949106 -9.944605 -9.944539 -9.943521 -9.943234 -9.928061 -9.923529 -9.923438 -9.923136 -9.923062 -9.921234 -9.921154 -9.919858 -9.916192 -9.916080 -9.915747 -0.996282 -0.979945 -0.898028 -0.825151 -0.818182 -0.790824 -0.763774 -0.738458 -0.724270 -0.716842 -0.699484 -0.688668 -0.658613 -0.640140 -0.625202 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1.17439 0.81408 0.75476 0.52171 0.93314 0.89471 0.78563 0.05248 0.05088 0.20800 1.17439 0.81402 0.75543 0.56002 0.91004 0.94115 0.75731 0.04298 0.18448 0.21037 1.17439 0.81402 0.75542 0.55966 0.91097 0.94007 0.75753 0.04445 0.18274 0.21079 1.17444 0.81414 0.75940 0.52676 0.94033 0.89828 0.75542 0.12492 0.00143 0.21656 1.17444 0.81414 0.75937 0.52678 0.93364 0.90553 0.75491 0.09281 0.03635 0.21382 0.50477 0.24368 0.50415 0.24136 0.51176 0.20758 0.51550 0.24193 0.51189 0.21782 0.51256 0.22488 0.51488 0.23833 0.51244 0.23796 0.51056 0.21761 0.51061 0.21774 0.51403 0.24530 0.51404 0.24536 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.001166 -0.182137 -0.185269 -0.376341 0.305513 -0.693285 0.192361 0.269696 0.205108 0.515640 -0.564582 -0.403908 -0.369790 -0.367761 -0.386494 0.179837 0.182933 0.061654 0.063448 -0.217587 -0.189772 -0.350189 -0.350031 -0.211664 -0.211800 0.251549 0.254485 0.280660 0.242564 0.270292 0.262556 0.246790 0.249602 0.271833 0.271648 0.240672 0.240602 0.00000 1.98481657e+00 1.37256418e-01 2.76150536e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0449 0.3489 0.0702 5.0574 -132.1449 -148.1037 -156.6709 6.4105 1.4786 8.4492 13.4949 -2.4639 -11.0311 6.4105 1.4786 8.4492 707.1951 -19.1875 -5.0492 47.7478 -19.6935 -7.5374 81.1716 -6.4499 -9.3962 -19.8934 -18808.5813 -1481.9479 -330.2344 503.0249 206.0561 229.8454 41.7845 55.9087 -9.4234 -3279.6745 -3519.0878 -306.5150 17.1460 19.3000 46.7310 0 -1024.744815 4.608E-9 4.732E-5 10.0331574,-1.8318408,-8.2013166,4.7660559,1.099337,6.2817449 C01 [X(C21H12Br1N1O2)] 1.9848166 0.1372564 0.0276151 @ -0.000052192 0.000035575 0.000012877 0.000057174 -0.000002569 0.000028176 -0.000003004 -0.000036376 0.000026530 -0.000079915 0.000061327 -0.000048173 -0.000020802 0.000010050 0.000002430 -0.000000565 -0.000017688 -0.000001302 -0.000005807 0.000063095 0.000018197 -0.000021969 -0.000011931 -0.000004898 0.000062682 0.000014060 0.000009358 0.000104554 -0.000033798 0.000039997 0.000000062 -0.000022454 -0.000019046 -0.000043836 -0.000021120 -0.000005471 0.000010667 -0.000020069 -0.000042626 0.000059120 0.000004966 0.000004032 0.000036798 -0.000000859 -0.000000264 -0.000000656 0.000187236 -0.000056912 0.000030500 -0.000198444 0.000041502 0.000012431 -0.000127134 0.000044220 -0.000040272 0.000147801 -0.000014413 -0.000032282 -0.000029821 -0.000008428 -0.000032617 0.000002894 0.000001640 -0.000091935 -0.000071732 0.000042945 -0.000104395 0.000049461 -0.000040682 0.000080557 0.000051883 -0.000011980 0.000090002 -0.000037941 0.000017447 -0.000001440 0.000008772 -0.000003920 -0.000002854 0.000005757 0.000002026 0.000039514 0.000009866 -0.000003774 0.000009815 -0.000014719 -0.000003603 -0.000041740 0.000015191 -0.000011588 -0.000035359 0.000010532 0.000005730 -0.000029133 -0.000020646 -0.000009070 0.000008874 -0.000016203 -0.000006157 0.000043480 -0.000004556 -0.000007397 0.000041653 0.000012572 0.000003923 -0.000018377 -0.000046319 0.000009437 -0.000028734 0.000043342 -0.000010765 378.1341999999997 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000241805 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H12BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.1341999999997 0 1 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4709.inp" -scrdir="/scratch/" chk=000241805-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 000241805 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000190 0.000049 0.020526 0.005761 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.767948e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1840.8489193589 275 643 275 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 378.1341999999997 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.329453 0.000000 10.578722 4.738987 0.000000 10.305700 2.404029 2.403339 0.000000 6.605678 5.224975 4.242647 3.743040 0.000000 5.568498 6.683004 5.137257 5.108420 1.524339 0.000000 6.213719 5.221139 5.233579 4.255517 1.427908 2.420089 0.000000 4.230647 7.373998 6.434420 6.112494 2.381729 1.524402 2.355284 0.000000 4.764059 6.633262 6.470627 5.705436 2.355693 2.420996 1.472873 1.428904 0.000000 8.902828 3.003095 2.999934 1.438463 2.426049 3.892544 2.817120 4.745549 4.268947 0.000000 7.992530 4.281755 2.984655 2.472426 1.401323 2.639767 2.463121 3.762070 3.688897 1.420841 0.000000 7.354851 4.250220 5.249651 3.763758 2.459915 3.756055 1.411751 3.742472 2.628693 2.454633 2.857905 0.000000 8.624901 2.987935 4.277304 2.470749 2.817013 4.325929 2.434831 4.738790 3.860856 1.420862 2.470182 1.409566 0.000000 2.923430 8.751644 7.698183 7.507404 3.766704 2.645111 3.691893 1.405534 2.465921 6.149546 5.122750 5.028862 6.111197 0.000000 4.249802 7.480387 7.769385 6.846288 3.742370 3.758918 2.627101 2.464416 1.412125 5.414883 5.025006 3.335168 4.723081 2.863934 0.000000 12.620144 2.474147 3.580220 2.344994 6.061768 7.386136 6.528211 8.431399 7.991023 3.742062 4.754108 5.840689 4.446183 9.823063 9.066809 0.000000 12.424208 3.580213 2.474418 2.344963 5.828333 7.007154 6.531418 8.198582 7.951328 3.741512 4.448353 6.078858 4.750665 9.556176 9.139361 1.412939 0.000000 11.357257 1.253603 3.581292 1.444054 4.924385 6.340094 5.210662 7.235981 6.673332 2.553664 3.752647 4.438041 3.058042 8.635090 7.684507 1.494101 2.363946 0.000000 10.988319 3.581049 1.254048 1.443511 4.425554 5.570582 5.217356 6.771560 6.593164 2.552103 3.058433 4.946237 3.749077 8.116334 7.827571 2.363391 1.493811 2.374502 0.000000 1.966883 9.382078 8.797618 8.381621 4.729732 3.881938 4.249380 2.412893 2.797233 6.966142 6.129556 5.396763 6.658041 1.413564 2.440138 10.692207 10.542979 9.412125 9.124913 0.000000 2.922516 8.843660 8.850062 8.119668 4.744246 4.334026 3.864167 2.825447 2.438816 6.681241 6.112625 4.727753 6.097545 2.477300 1.414083 10.378775 10.380648 9.017861 9.021492 1.413138 0.000000 13.938893 3.166752 4.866524 3.721752 7.417220 8.750038 7.818180 9.773069 9.282644 5.079108 6.127108 7.033825 5.637306 11.165606 10.304355 1.402955 2.457382 2.622407 3.703456 12.004257 11.639033 0.000000 13.575682 4.866317 3.167656 3.721808 7.025807 8.090191 7.823796 9.360933 9.213097 5.078414 5.640037 7.433795 6.122630 10.683443 10.434305 2.457244 1.403000 3.703922 2.622568 11.732412 11.642613 2.880551 0.000000 14.985296 4.556964 5.243634 4.702021 8.394211 9.644383 8.930625 10.773873 10.390640 6.128012 7.039964 8.235866 6.832643 12.152964 11.476489 2.412138 2.797071 3.856399 4.270763 13.070875 12.786657 1.419131 2.469928 0.000000 14.820087 5.242893 4.557719 4.701887 8.226620 9.356336 8.932897 10.592029 10.359974 6.127576 6.836482 8.406887 7.035102 11.937538 11.534000 2.796735 2.412114 4.270827 3.856280 12.948643 12.788115 2.469734 1.419091 1.418544 0.000000 5.829695 6.909283 5.426804 5.409702 2.194696 1.107487 3.185813 2.192791 3.185715 4.322093 3.008618 4.451248 4.903695 3.011819 4.452591 7.561835 7.191199 6.570619 5.829843 4.309897 4.907689 8.882876 8.232332 9.749713 9.464370 0.000000 5.834682 7.253153 4.941370 5.402849 2.192039 1.107473 3.181547 2.193166 3.183066 4.316844 3.009752 4.445892 4.895504 3.015601 4.450437 7.649586 7.078568 6.749190 5.605286 4.312477 4.907658 9.040555 8.036997 9.814251 9.374344 1.775791 0.000000 8.490798 4.763453 2.456398 2.701245 2.177655 2.934433 3.459044 4.312614 4.531988 2.185447 1.092364 3.950214 3.458781 5.570111 5.918872 4.735114 4.176985 4.022811 2.797275 6.725352 6.893115 6.097359 5.200394 6.837633 6.462397 3.054051 3.054330 0.000000 7.405792 4.710997 6.244873 4.639235 3.460470 4.608117 2.188532 4.284911 2.955356 3.443942 3.953011 1.095154 2.170374 5.419212 3.180193 6.537656 6.911142 5.107463 5.875790 5.508593 4.586482 7.630824 8.274451 8.887984 9.166968 5.322423 5.316933 5.045290 0.000000 9.526575 2.447798 4.750462 2.687654 3.908840 5.416929 3.427270 5.769788 4.783425 2.178514 3.454143 2.172982 1.091939 7.119028 5.470080 4.160470 4.718318 2.782634 4.007972 7.566141 6.876946 5.182951 6.079187 6.443475 6.818024 5.979077 5.972120 4.353718 2.497492 0.000000 3.023293 9.436528 7.964397 8.034571 4.325364 2.948571 4.541036 2.186843 3.466096 6.751355 5.578624 5.927949 6.897846 1.094020 3.957854 10.324385 9.947129 9.224069 8.499081 2.185124 3.464715 11.679748 10.992624 12.590771 12.282291 3.064731 3.071022 5.832518 6.414048 7.944440 0.000000 5.095657 7.250185 8.080874 6.909509 4.284125 4.610371 2.954104 3.464810 2.190009 5.525992 5.415048 3.180795 4.582686 3.959094 1.095206 9.016261 9.225052 7.591650 8.002008 3.431380 2.173566 10.182494 10.556851 11.410646 11.576771 5.323492 5.320535 6.405639 2.673366 5.141855 5.052960 0.000000 3.010612 9.593862 9.852446 9.028042 5.778747 5.426848 4.791814 3.918788 3.435679 7.594611 7.124438 5.481545 6.883659 3.460084 2.183585 11.247405 11.314228 9.854602 9.982312 2.177862 1.093534 12.473844 12.596554 13.657636 13.712823 5.985093 5.984979 7.943288 5.153525 7.567721 4.356312 2.509476 0.000000 14.214022 3.016941 5.755670 4.254311 7.829798 9.214040 8.075418 10.128300 9.525502 5.477708 6.625955 7.170709 5.813386 11.519920 10.449963 2.176336 3.449500 2.924068 4.537098 12.270144 11.808587 1.094334 3.974812 2.201625 3.469472 9.340945 9.610420 6.725194 7.646400 5.218185 12.098187 10.236358 12.586072 0.000000 13.581882 5.755903 3.018656 4.254831 7.166972 8.084163 8.085493 9.418920 9.406459 5.477053 5.815827 7.849145 6.621520 10.685608 10.674971 3.449556 2.176608 4.537966 2.924969 11.798916 11.815321 3.974809 1.094326 3.469465 2.201369 8.226167 7.887344 5.234667 8.745818 6.707913 10.907075 10.883740 12.799844 5.069017 0.000000 16.016346 5.318685 6.332725 5.739847 9.440456 10.703489 9.934935 11.815747 11.398546 7.151068 8.096902 9.184914 7.780832 13.197807 12.452578 3.409893 3.892082 4.781829 5.364752 14.095526 13.777715 2.179976 3.453779 1.095153 2.175642 10.787992 10.896329 7.907574 9.783036 7.313545 13.647061 12.344360 14.628159 2.537740 4.366483 0.000000 15.744158 6.331983 5.319487 5.739687 9.177794 10.244772 9.938559 11.523486 11.349468 7.150449 7.784760 9.453096 8.091464 12.847983 12.545569 3.891757 3.409797 5.364826 4.781740 13.896062 13.780130 3.453634 2.179792 2.175601 1.095162 10.332287 10.193509 7.332617 10.225114 7.887335 13.144228 12.613069 14.718575 4.366629 2.537132 2.491258 0.000000 C21H12BrNO2 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 0 378.1341999999997 AuxInfo=1/0/N:24,25,22,23,21,13,15,12,6,14,11,8,5,20,10,9,7,16,17,18,19,1,4,2,3/E:(1,2)(3,4)(18,19)(20,21)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1,25.1/rA:37BrO1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4;s5s10;s7;s10s12;s8;s9;;s16;s2s4s16;s3s4s17;s1s14;s15s20;s16;s17;s22;s23s24;s6;s6;s11;s12;s13;s14;s15;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8664455 0.0519918 0.0496100 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15051 NPrTT= 77967 LenC2= 12197 LenP2D= 38677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 275 RedAO= T EigKep= 3.06D-04 NBF= 275 NBsUse= 275 1.00D-06 EigRej= -1.00D+00 NBFU= 275 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= 259 259 259 259 260 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1024.34450890627 -1024.43392383620 -0.089414929926 -1024.57719312771 -0.143269291519 -1023.84616804675 0.731025080965 -1024.69449788660 -0.848329839854 -1024.74247974493 -0.047981858324 -1024.74469661434 -0.002216869414 -1024.74478067315 -0.000084058809 -1024.74481301744 -0.000032344291 -1024.74481474147 -0.000001724026 -1024.74481494262 -0.000000201155 -1024.74481496970 -0.000000027077 -1024.74481497666 -0.000000006957 -1024.74481497784 -0.000000001188 -1024.74481497810 -0.000000000259 -1024.74481497810 0.000000000006 -1024.74481498 16 1.010874766563e+03 -6.060986693738e+03 2.184518192838e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=730881622. IVT= 249247 IEndB= 249247 NGot= 939524096 MDV= 219154625 LenX= 219154625 LenY= 219078559 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= 37950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523447 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=730643773. 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= 37950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.26D+03 2.20D+01. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.26D+02 2.86D+00. 111 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.18D+00 1.69D-01. 111 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.26D-03 4.50D-03. 100 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 3.15D-07 5.55D-05. 25 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 3.04D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 5.00D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.52D-14 Solved reduced A of dimension 574 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.464 -1.538 234.998 -4.679 2.789 110.879 840.705 10.896 599.992 -14.598 -11.445 196.450 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4020.300S 2018-01-19T03:45:55.000+01:00 -18.77967 -18.77946 -14.07326 -10.03794 -10.03775 -9.96516 -9.96343 -9.94942 -9.94911 -9.94460 -9.94454 -9.94352 -9.94323 -9.92806 -9.92353 -9.92344 -9.92314 -9.92306 -9.92123 -9.92115 -9.91986 -9.91619 -9.91608 -9.91575 -0.99628 -0.97994 -0.89803 -0.82515 -0.81818 -0.79082 -0.76377 -0.73846 -0.72427 -0.71684 -0.69948 -0.68867 -0.65861 -0.64014 -0.62520 -0.61367 -0.58152 -0.56950 -0.55055 -0.54076 -0.52795 -0.51984 -0.47924 -0.47907 -0.47407 -0.44984 -0.44362 -0.43253 -0.42565 -0.41949 -0.41720 -0.41108 -0.40731 -0.39990 -0.39713 -0.39199 -0.38647 -0.37888 -0.37121 -0.36547 -0.35610 -0.35251 -0.34374 -0.34302 -0.33962 -0.33405 -0.32725 -0.31036 -0.30897 -0.29369 -0.26989 -0.26342 -0.26304 -0.25449 -0.25317 -0.23881 -0.23618 -0.23273 -0.22913 -0.19732 -0.13103 -0.09166 -0.06933 -0.05601 -0.04680 -0.03914 -0.02909 -0.01866 0.01312 0.04311 0.05125 0.05659 0.07092 0.07515 0.08214 0.09161 0.09311 0.10082 0.10401 0.10705 0.11359 0.12092 0.12288 0.12487 0.12921 0.13921 0.14749 0.15645 0.16103 0.16758 0.17354 0.17909 0.18594 0.19067 0.19956 0.20699 0.21072 0.21169 0.21491 0.22489 0.22799 0.23397 0.24838 0.25056 0.25503 0.26305 0.26362 0.27308 0.27702 0.28010 0.28298 0.29332 0.29750 0.29853 0.30290 0.31080 0.31571 0.31996 0.32713 0.33099 0.33262 0.33755 0.33952 0.34336 0.34529 0.34837 0.35471 0.35935 0.37099 0.37187 0.37605 0.38047 0.38327 0.38799 0.39050 0.39224 0.39835 0.40063 0.41031 0.41473 0.41702 0.42230 0.42567 0.42707 0.42929 0.43514 0.44295 0.44934 0.44981 0.45542 0.46575 0.47743 0.49085 0.49448 0.50992 0.51228 0.51374 0.52065 0.52252 0.53776 0.53958 0.55480 0.56134 0.58588 0.58892 0.59781 0.60194 0.60794 0.61520 0.63492 0.64170 0.65678 0.66725 0.66991 0.68745 0.71385 0.72289 0.74538 0.74888 0.75837 0.76699 0.77123 0.77614 0.79746 0.82129 0.83960 0.85220 0.86324 0.89247 0.90271 0.91852 0.92611 0.93956 0.94556 0.94948 0.95744 0.96333 0.98699 0.99768 1.00064 1.00654 1.01995 1.03072 1.04629 1.08479 1.09268 1.09997 1.12066 1.15132 1.15310 1.16467 1.17451 1.18564 1.19124 1.20502 1.24076 1.25813 1.29418 1.37460 1.38805 1.43194 1.44171 1.45198 1.48084 1.65988 1.71259 7.59716 22.23782 22.30270 22.43159 22.46060 22.51352 22.54439 22.55157 22.56293 22.56735 22.58278 22.61591 22.63605 22.65676 22.66383 22.66810 22.70517 22.72728 22.74263 22.76292 22.78168 22.81183 31.50434 41.52028 41.54420 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.001161 -0.182150 -0.185270 -0.376310 0.305484 -0.693270 0.192366 0.269727 0.205074 0.515582 -0.564513 -0.403912 -0.369777 -0.367757 -0.386490 0.179838 0.182980 0.061652 0.063458 -0.217584 -0.189775 -0.350226 -0.350042 -0.211660 -0.211812 0.251555 0.254487 0.280652 0.242571 0.270273 0.262550 0.246783 0.249596 0.271845 0.271645 0.240667 0.240602 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br O O N C C C C C C C C C C C C C C C C C C C C C 0.001161 -0.182150 -0.185270 -0.376310 0.305484 -0.187229 0.192366 0.269727 0.205074 0.515582 -0.283861 -0.161342 -0.099504 -0.105207 -0.139706 0.179838 0.182980 0.061652 0.063458 -0.217584 0.059821 -0.078381 -0.078397 0.029008 0.028790 0.00000 1.97852443e+00 -2.05387815e-01 -4.87347645e-02 5.32464393e+02 -1.53832220e+00 2.34998071e+02 -4.67947675e+00 2.78929818e+00 1.10879340e+02 -5.7615 -2.7624 -0.0007 -0.0003 0.0004 1.8389 19.5521 33.5340 39.8828 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 19.4910 33.5076 39.8782 61.0472 97.6337 129.6294 133.4402 149.9619 158.4952 167.5863 191.5526 234.0950 240.0483 263.8573 281.1340 290.1144 346.2075 359.4564 389.1257 415.8363 425.7098 438.4905 452.0311 488.4494 511.2877 520.6097 524.1256 555.1673 559.2911 589.0603 626.1169 656.1175 660.2728 681.9353 692.9744 706.4950 712.8800 739.2233 757.2813 783.1580 784.5333 794.8923 822.2547 838.4549 841.9788 860.1794 867.9607 892.7311 907.0917 916.2148 954.2907 957.5694 967.1840 975.3153 993.9987 1007.1992 1010.0372 1037.2462 1055.8751 1077.7521 1086.5836 1115.7050 1133.5409 1142.4192 1167.9110 1173.0662 1178.0684 1183.4143 1203.4885 1227.8060 1249.6687 1282.4032 1285.3998 1305.4714 1333.4954 1370.6224 1376.5257 1413.2438 1417.6164 1426.6180 1449.3920 1454.1542 1454.4841 1457.3879 1489.2577 1576.0164 1587.8067 1610.0484 1615.7609 1618.6999 1628.0495 1630.0741 1677.0651 2987.1824 3032.1978 3139.7767 3140.7707 3142.1871 3154.4425 3157.0233 3166.1569 3172.1691 3175.6170 3176.9411 3189.0906 8.5322 5.0500 7.3956 8.3223 8.4725 5.6726 5.1384 13.3719 5.9855 6.8598 6.0771 4.7479 2.4114 8.1367 7.9337 7.4742 10.3233 5.6611 4.1355 3.0609 3.1057 3.2119 4.8692 7.2818 4.0213 3.7510 6.5456 6.5981 9.2162 3.3169 8.7984 4.8255 6.9569 6.8448 5.5833 4.0938 2.9865 5.8012 3.0550 5.4356 5.7675 1.6190 1.4044 1.7490 4.9368 3.0267 1.8405 1.4556 1.3879 4.0824 1.5622 1.4188 1.7759 1.4099 7.1504 1.3481 2.2210 7.6976 2.0761 2.7262 2.3354 2.1630 1.1461 1.7491 1.2680 2.0608 1.5736 1.8861 1.6804 2.2899 2.0816 1.5030 1.5667 1.8557 6.5825 7.0528 4.4049 3.3369 6.4524 1.2112 4.5882 2.5618 2.5840 2.8167 3.5890 7.7547 7.3040 7.7258 7.7986 7.9090 8.5035 9.5073 12.8063 1.0610 1.0994 1.0901 1.0866 1.0902 1.0907 1.0930 1.0957 1.0959 1.1004 1.0928 1.0946 0.0019 0.0033 0.0069 0.0183 0.0476 0.0562 0.0539 0.1772 0.0886 0.1135 0.1314 0.1533 0.0819 0.3338 0.3694 0.3706 0.7290 0.4310 0.3689 0.3119 0.3316 0.3639 0.5862 1.0236 0.6194 0.5990 1.0594 1.1982 1.6985 0.6781 2.0322 1.2239 1.7869 1.8754 1.5797 1.2039 0.8942 1.8677 1.0322 1.9642 2.0915 0.6027 0.5595 0.7244 2.0620 1.3195 0.8169 0.6835 0.6729 2.0191 0.8382 0.7665 0.9788 0.7902 4.1625 0.8057 1.3350 4.8794 1.3637 1.8657 1.6245 1.5864 0.8676 1.3449 1.0190 1.6708 1.2867 1.5563 1.4340 2.0339 1.9153 1.4563 1.5252 1.8633 6.8964 7.8063 4.9176 3.9267 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