Gaussian 09 GINC-KIMIK2124 CBGUSER 000030601 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 292.0665999999998 0 1 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27026.inp" -scrdir="/scratch/" chk=000030601.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030601 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 16 8 5 6 7 8 9 25 8 19 20 10 21 22 11 23 24 12 13 17 26 18 27 14 28 15 29 16 30 16 31 32 33 34 35 1.8898 1.2269 1.4625 1.4625 1.4625 1.3934 1.4153 1.0177 1.5188 1.0974 1.096 1.4978 1.099 1.0947 1.4978 1.0987 1.0963 1.3847 1.385 1.3379 1.0875 1.3378 1.0874 1.395 1.0864 1.3949 1.0798 1.3949 1.087 1.3949 1.0872 1.0844 1.0843 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 8 8 9 3 3 3 8 8 19 3 3 3 10 10 21 3 3 3 11 11 23 2 2 4 4 4 12 6 6 17 7 7 18 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 10 10 32 11 11 34 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 6 7 7 9 25 25 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 4 5 5 12 13 13 17 26 26 18 27 27 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 32 33 33 34 35 35 110.4545 110.4623 110.4574 127.6037 117.6756 114.7189 109.429 111.0553 112.3327 110.8501 104.7612 108.2472 111.6154 110.6096 112.468 110.4202 105.3125 106.1676 111.6103 110.982 111.0918 110.461 105.5174 106.947 127.1508 122.6195 110.2291 119.2758 119.2742 121.4499 123.9907 117.5146 118.4916 123.9871 117.5289 118.4811 119.2785 121.3155 119.4061 119.2734 125.167 115.5596 119.9981 119.0816 120.9203 120.0013 119.1585 120.8401 120.005 119.9962 119.9988 120.4121 121.5672 118.0206 120.4137 121.5603 118.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 25 25 8 8 25 25 3 3 19 19 20 20 3 3 21 21 22 22 3 3 23 23 24 24 4 4 13 13 4 4 12 12 6 6 26 26 7 7 27 27 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 19 20 8 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 5 2 5 12 13 12 13 2 4 2 4 2 4 17 26 17 26 17 26 18 27 18 27 18 27 14 28 14 28 15 29 15 29 32 33 32 33 34 35 34 35 16 30 16 30 16 31 16 31 1 15 1 15 1 14 1 14 -59.998 62.6998 -175.9095 177.5004 -59.8018 61.5889 177.5034 -59.1319 59.3872 -59.9921 63.3726 -178.1083 -57.4993 66.1852 -174.9645 -179.9992 -56.3147 62.5356 -0.2863 179.9961 -179.7732 0.5092 179.9991 -0.0479 -0.5011 179.4518 -30.0086 149.7242 -152.8285 26.9043 90.6299 -89.6373 119.1997 -61.45 -4.2725 175.0778 -118.4769 60.8734 119.1967 -61.4333 -4.7819 174.5881 -120.0262 59.3438 179.9503 -0.0394 -0.0016 -179.9913 -179.9443 0.0237 0.0076 179.9756 179.7036 -0.4088 0.3592 -179.7532 179.7138 -0.4063 0.3494 -179.7707 0.0 179.9944 179.9899 -0.0157 -0.0119 179.9949 -179.9829 0.0239 179.9691 -0.0044 -0.0252 -179.9987 -179.9631 0.0104 0.03 -179.9965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 8801 LenP2D= 28157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 6.40D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00436 0.00590 0.00814 0.00832 0.00890 0.01286 0.01546 0.01631 0.01703 0.01754 0.01801 0.02031 0.02156 0.02156 0.02157 0.02160 0.02185 0.02218 0.02235 0.02283 0.02907 0.02915 0.02924 0.03278 0.03627 0.04853 0.05005 0.05160 0.06487 0.06586 0.06642 0.09653 0.10032 0.10312 0.12972 0.13295 0.13429 0.15358 0.15698 0.15988 0.16000 0.16000 0.16000 0.16002 0.16004 0.16011 0.16015 0.16028 0.18709 0.18775 0.19883 0.21304 0.21971 0.21999 0.22059 0.22183 0.22762 0.23233 0.23950 0.24160 0.25005 0.25223 0.26143 0.29577 0.32545 0.33136 0.33209 0.33812 0.33860 0.34080 0.34113 0.34399 0.34898 0.35110 0.35112 0.35149 0.35222 0.35251 0.35464 0.35473 0.35476 0.35527 0.35789 0.36751 0.37937 0.38424 0.42503 0.42925 0.44797 0.45498 0.46449 0.46668 0.47619 0.48465 0.55547 0.57708 0.59680 0.88950 RFO step: Lambda=-1.21065849D-08. 1 2 0.00089517 0.00000040 0.00000023 0.00000007 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.71375 2.38412 2.75754 2.80430 2.80327 2.64564 2.68772 1.93518 2.92390 2.12877 2.09495 2.86188 2.11533 2.09100 2.86268 2.11641 2.09313 2.68586 2.68568 2.56327 2.07728 2.56420 2.07820 2.66279 2.07384 2.66744 2.06192 2.66481 2.06637 2.66260 2.06691 2.07045 2.07450 2.07045 2.07470 1.99932 1.98244 1.99463 2.24722 2.02080 2.01515 1.98225 1.97536 1.88243 1.89084 1.87382 1.85201 1.95194 1.96016 1.86837 1.91810 1.88351 1.87798 1.95377 1.96523 1.85924 1.91628 1.90262 1.86268 2.16017 2.16875 1.95402 2.05165 2.14766 2.08388 2.18011 1.99785 2.10490 2.17999 2.00224 2.10087 2.10875 2.09752 2.07692 2.09029 2.08624 2.10665 2.07725 2.09861 2.10732 2.09421 2.08702 2.10195 2.08309 2.08810 2.11200 2.12201 2.12247 2.03866 2.12232 2.12191 2.03886 -1.15242 1.01305 3.05633 2.79461 -1.32311 0.72017 2.81001 -1.30706 0.75042 -1.14268 1.02343 3.08091 -1.14194 1.02706 3.06308 2.80288 -1.31131 0.72472 -0.04860 3.06986 3.09881 -0.06591 -3.12801 0.01431 0.00778 -3.13308 -0.30887 2.85598 -2.51950 0.64536 1.77049 -1.34784 2.26873 -0.90030 0.07924 -3.08978 -1.96393 1.15023 2.27779 -0.87790 0.08172 -3.07397 -1.95303 1.17447 -3.14041 0.00171 0.00049 -3.14059 3.14135 0.00157 0.00050 -3.13928 3.09640 -0.03531 -0.01618 3.13529 3.10236 -0.02418 -0.02439 3.13225 -0.00085 3.14111 3.14023 -0.00100 -0.00111 3.14128 3.13865 -0.00214 3.14086 0.00023 -0.00110 3.14146 -3.13987 0.00075 0.00091 3.14154 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00013 0.00004 0.00002 -0.00003 0.00005 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00009 -0.00002 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 0.00007 -0.00020 -0.00011 -0.00003 0.00002 0.00001 -0.00005 -0.00001 -0.00007 0.00010 -0.00003 0.00008 -0.00008 0.00003 0.00004 0.00001 0.00008 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 0.00005 0.00009 0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00004 0.00004 -0.00007 0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00011 -0.00009 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00040 0.00048 0.00052 0.00070 0.00078 0.00082 0.00007 0.00004 0.00000 -0.00027 -0.00030 -0.00034 -0.00041 -0.00048 -0.00041 -0.00019 -0.00027 -0.00020 0.00024 0.00018 0.00021 0.00015 -0.00003 0.00002 0.00000 0.00005 -0.00070 -0.00064 -0.00072 -0.00066 -0.00085 -0.00079 0.00034 0.00033 0.00036 0.00035 0.00039 0.00038 -0.00004 -0.00004 0.00004 0.00003 -0.00009 -0.00009 0.00007 0.00007 0.00003 0.00002 -0.00008 -0.00015 -0.00003 -0.00010 -0.00004 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 -0.00001 0.00006 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00009 0.00008 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00009 -0.00006 0.00002 -0.00001 -0.00001 0.00009 -0.00004 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00008 -0.00003 -0.00005 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00024 0.00026 0.00024 0.00046 0.00048 0.00045 0.00009 0.00010 0.00014 -0.00015 -0.00013 -0.00009 -0.00003 -0.00007 -0.00004 0.00016 0.00013 0.00016 -0.00006 -0.00010 -0.00010 -0.00014 -0.00010 -0.00013 -0.00005 -0.00009 0.00029 0.00033 0.00028 0.00032 0.00027 0.00031 0.00023 0.00015 0.00021 0.00013 0.00020 0.00012 -0.00011 -0.00022 -0.00008 -0.00019 -0.00002 -0.00013 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00010 0.00002 -0.00001 0.00010 -0.00017 0.00005 -0.00005 0.00017 0.00004 -0.00002 0.00003 -0.00002 0.00002 0.00005 -0.00003 0.00001 -0.00007 -0.00006 -0.00002 -0.00001 0.00004 0.00004 0.00001 0.00000 -0.00007 -0.00004 0.00013 0.00002 0.00007 -0.00001 0.00005 0.00000 0.00006 -0.00004 0.00000 0.00003 0.00003 -0.00002 0.00006 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00029 -0.00017 -0.00002 0.00002 0.00000 0.00004 -0.00005 -0.00012 0.00008 -0.00004 0.00010 -0.00009 0.00005 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00004 0.00004 -0.00005 0.00000 0.00008 0.00002 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00003 -0.00008 0.00004 0.00000 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00001 0.00010 -0.00009 0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00064 0.00074 0.00076 0.00116 0.00126 0.00127 0.00016 0.00014 0.00014 -0.00041 -0.00043 -0.00043 -0.00044 -0.00055 -0.00045 -0.00003 -0.00014 -0.00004 0.00018 0.00008 0.00011 0.00001 -0.00012 -0.00011 -0.00005 -0.00004 -0.00041 -0.00032 -0.00044 -0.00034 -0.00057 -0.00047 0.00057 0.00048 0.00056 0.00047 0.00059 0.00050 -0.00015 -0.00026 -0.00004 -0.00016 -0.00011 -0.00023 0.00006 0.00006 0.00004 0.00004 -0.00009 -0.00011 -0.00007 -0.00010 -0.00014 0.00000 -0.00004 0.00009 -0.00019 0.00010 -0.00007 0.00023 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00005 0.00006 0.00008 -0.00005 -0.00006 -0.00002 -0.00003 0.00002 0.00003 0.00000 0.00001 3.71368 2.38409 2.75767 2.80432 2.80334 2.64563 2.68777 1.93518 2.92396 2.12873 2.09496 2.86191 2.11536 2.09098 2.86274 2.11640 2.09313 2.68584 2.68566 2.56326 2.07729 2.56420 2.07821 2.66280 2.07384 2.66745 2.06192 2.66482 2.06638 2.66263 2.06692 2.07045 2.07450 2.07045 2.07470 1.99936 1.98215 1.99446 2.24721 2.02082 2.01515 1.98228 1.97531 1.88231 1.89092 1.87378 1.85211 1.95185 1.96021 1.86842 1.91811 1.88354 1.87794 1.95374 1.96519 1.85928 1.91624 1.90261 1.86275 2.16019 2.16877 1.95397 2.05166 2.14762 2.08390 2.18015 1.99777 2.10494 2.17999 2.00220 2.10091 2.10873 2.09757 2.07689 2.09028 2.08634 2.10656 2.07729 2.09858 2.10732 2.09423 2.08701 2.10194 2.08311 2.08813 2.11195 2.12199 2.12248 2.03868 2.12230 2.12191 2.03888 -1.15178 1.01379 3.05708 2.79577 -1.32185 0.72145 2.81017 -1.30692 0.75057 -1.14310 1.02299 3.08048 -1.14238 1.02651 3.06263 2.80285 -1.31145 0.72468 -0.04842 3.06995 3.09892 -0.06590 -3.12813 0.01421 0.00773 -3.13312 -0.30928 2.85567 -2.51993 0.64502 1.76992 -1.34832 2.26930 -0.89982 0.07980 -3.08931 -1.96334 1.15073 2.27764 -0.87816 0.08168 -3.07413 -1.95313 1.17425 -3.14035 0.00176 0.00053 -3.14055 3.14127 0.00146 0.00043 -3.13938 3.09626 -0.03531 -0.01623 3.13539 3.10217 -0.02408 -0.02446 3.13248 -0.00083 3.14110 3.14025 -0.00100 -0.00108 3.14133 3.13871 -0.00206 3.14081 0.00017 -0.00112 3.14143 -3.13985 0.00078 0.00091 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.003873 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.465316e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 16 8 5 6 7 8 9 25 8 19 20 10 21 22 11 23 24 12 13 17 26 18 27 14 28 15 29 16 30 16 31 32 33 34 35 1.9652 1.2616 1.4592 1.484 1.4834 1.4 1.4223 1.0241 1.5473 1.1265 1.1086 1.5144 1.1194 1.1065 1.5149 1.12 1.1076 1.4213 1.4212 1.3564 1.0992 1.3569 1.0997 1.4091 1.0974 1.4115 1.0911 1.4102 1.0935 1.409 1.0938 1.0956 1.0978 1.0956 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 8 8 9 3 3 3 8 8 19 3 3 3 10 10 21 3 3 3 11 11 23 2 2 4 4 4 12 6 6 17 7 7 18 9 9 14 9 9 15 12 12 16 13 13 16 1 1 14 10 10 32 11 11 34 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 6 7 7 9 25 25 8 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 4 5 5 12 13 13 17 26 26 18 27 27 14 28 28 15 29 29 16 30 30 16 31 31 14 15 15 32 33 33 34 35 35 114.5527 113.5852 114.2837 128.7564 115.7833 115.4595 113.5743 113.1797 107.855 108.3372 107.3619 106.1126 111.8378 112.3088 107.05 109.8991 107.9171 107.6005 111.9426 112.5995 106.5265 109.7949 109.0118 106.7235 123.7684 124.2601 111.9572 117.551 123.0517 119.3973 124.9112 114.4681 120.602 124.9041 114.7198 120.3711 120.8222 120.1789 118.9988 119.7649 119.533 120.702 119.0175 120.2417 120.7408 119.9893 119.5777 120.433 119.3521 119.6392 121.0086 121.5825 121.6086 116.8066 121.5998 121.5766 116.8183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 25 25 8 8 25 25 3 3 19 19 20 20 3 3 21 21 22 22 3 3 23 23 24 24 4 4 13 13 4 4 12 12 6 6 26 26 7 7 27 27 9 9 28 28 9 9 29 29 12 12 30 30 13 13 31 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 19 20 8 19 20 10 21 22 10 21 22 11 23 24 11 23 24 2 5 2 5 12 13 12 13 2 4 2 4 2 4 17 26 17 26 17 26 18 27 18 27 18 27 14 28 14 28 15 29 15 29 32 33 32 33 34 35 34 35 16 30 16 30 16 31 16 31 1 15 1 15 1 14 1 -66.0291 58.0432 175.1147 160.1191 -75.8086 41.2629 161.0018 -74.8892 42.9961 -65.471 58.638 176.5233 -65.4285 58.8462 175.5018 160.593 -75.1324 41.5232 -2.7847 175.8903 177.5486 -3.7765 -179.2217 0.8201 0.446 -179.5123 -17.697 163.6357 -144.3564 36.9763 101.4416 -77.2257 129.9886 -51.5832 4.5403 -177.0315 -112.5249 65.9033 130.5075 -50.2999 4.6821 -176.1253 -111.9002 67.2924 -179.932 0.0978 0.0278 -179.9424 179.9862 0.09 0.0287 -179.8675 177.4105 -2.023 -0.9273 179.6391 177.7524 -1.3853 -1.3975 179.4648 -0.0486 179.9722 179.922 -0.0572 -0.0637 179.9822 179.8312 -0.1229 179.9578 0.0131 -0.0631 179.9922 -179.9014 0.0431 0.0523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 292.0665999999998 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.987329 0.000000 9.365869 2.759157 0.000000 6.074664 2.347756 3.593317 0.000000 8.399651 2.412745 1.462464 2.389986 0.000000 9.166654 3.021007 1.462469 3.831331 2.402600 0.000000 10.699184 4.184265 1.462471 4.746723 2.402715 2.402648 0.000000 7.012321 1.226944 2.433802 1.393417 1.518833 2.847927 3.741079 0.000000 4.659391 3.001408 4.872946 1.415273 3.771564 4.923334 6.112023 2.520179 0.000000 10.332884 4.084253 2.448653 5.281089 3.742445 1.497761 2.878440 4.202539 6.298380 0.000000 11.171226 4.708611 2.448617 5.189452 2.853700 3.742956 1.497805 4.234827 6.567946 4.258280 0.000000 4.161470 4.368452 5.980865 2.415998 4.769109 6.002702 7.096531 3.742135 1.384696 7.420944 7.509928 0.000000 4.161291 2.833859 5.276458 2.416252 4.427592 5.229764 6.655349 2.944633 1.385014 6.426359 7.151048 2.415968 0.000000 2.855443 5.323507 7.229143 3.690664 6.078225 7.160295 8.413381 4.915270 2.398488 8.514531 8.842086 1.394993 2.789780 0.000000 2.855307 4.157663 6.658040 3.690744 5.814017 6.525870 8.044645 4.338923 2.398605 7.663157 8.539259 2.789774 1.394883 2.416011 0.000000 1.889797 5.238391 7.519262 4.184867 6.517180 7.385554 8.829614 5.154697 2.769594 8.621085 9.297413 2.416096 2.416026 1.394901 1.394884 0.000000 11.288873 5.350609 3.507695 6.290285 4.752204 2.504758 3.523019 5.347283 7.310338 1.337902 4.952348 8.323653 7.525564 9.422099 8.725026 9.601894 0.000000 11.639812 5.636462 3.507546 5.637689 3.504062 4.740461 2.504692 4.949963 7.025037 5.382289 1.337827 7.777680 7.795636 9.144135 9.159294 9.762936 5.932520 0.000000 8.493768 3.257994 2.120449 2.467336 1.097408 2.691784 2.668713 2.167407 3.857799 4.091500 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1.15913 0.83108 0.82400 0.74712 0.97941 1.09768 1.05139 0.12941 0.36955 0.27143 1.17421 0.81404 0.72917 0.67696 0.84767 0.90879 0.92984 0.06681 0.17179 0.20738 1.17423 0.81413 0.73442 0.65425 0.94524 0.82872 0.90863 0.17412 0.04462 0.17135 1.17425 0.81413 0.73572 0.64212 0.84769 0.90912 0.92109 0.09498 0.11851 0.18073 1.17447 0.81398 0.78713 0.25260 0.90097 0.79049 0.81864 0.09604 0.11696 0.08040 1.17433 0.81404 0.76931 0.24977 0.82700 0.86697 0.91611 -0.10755 0.04540 -0.07658 1.17446 0.81404 0.76344 0.44131 0.82899 0.81615 0.94383 0.09372 0.12320 0.08102 1.17446 0.81403 0.76233 0.44590 0.74188 0.90933 0.93792 0.23292 -0.01925 0.08258 1.17428 0.81408 0.74772 0.52744 0.92216 0.85179 0.88644 0.11272 0.22928 0.18826 1.17429 0.81404 0.75366 0.53235 0.94125 0.82989 0.88829 0.05036 0.17830 0.16824 1.17436 0.81407 0.75613 0.49638 0.92934 0.82586 0.87620 0.01302 0.13783 0.12073 1.17437 0.81400 0.75537 0.52560 0.92014 0.83066 0.87754 -0.06241 0.19765 0.14851 1.17441 0.81402 0.74529 0.65917 0.79292 0.87348 0.91331 -0.05245 0.19910 0.15261 1.17443 0.81424 0.75699 0.56673 0.85354 0.84177 0.93277 0.21845 0.24605 0.18548 1.17443 0.81423 0.75659 0.56685 0.75773 0.93462 0.93581 0.27841 0.15464 0.21752 0.52022 0.28760 0.51212 0.20702 0.51983 0.29389 0.51538 0.22588 0.51954 0.29583 0.51493 0.23462 0.49938 0.19736 0.51833 0.22738 0.51869 0.23098 0.51870 0.24438 0.50867 0.17168 0.51637 0.23422 0.51641 0.23192 0.51801 0.25937 0.51866 0.25535 0.51790 0.25867 0.51857 0.25515 2.0218 2.3556 3.3762 4.5864 -127.4371 -112.9265 -114.0742 -1.9813 0.1405 4.6548 -9.2912 5.2195 4.0717 -1.9813 0.1405 4.6548 219.2801 26.2627 3.8915 62.9449 -1.2347 3.2071 44.5718 12.6629 -5.8442 -19.0515 -11272.5325 -1453.5766 -471.1286 -239.5381 -115.1698 -85.0679 10.2933 -41.6598 4.9491 -1959.9148 -1791.9381 -295.6508 58.4323 -39.8995 -35.2716 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 0 292.0665999999998 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.167610 0.000000 9.707091 2.879352 0.000000 6.207415 2.348460 3.721941 0.000000 8.604608 2.486673 1.459228 2.444175 0.000000 9.889947 3.218682 1.483973 4.224539 2.476114 0.000000 11.012925 4.269399 1.483426 4.903200 2.462135 2.492664 0.000000 7.204717 1.261623 2.515817 1.400012 1.547262 3.088515 3.823976 0.000000 4.786622 2.992699 5.027706 1.422280 3.833428 5.397518 6.273790 2.544789 0.000000 10.924383 4.048625 2.483481 5.545026 3.782625 1.514442 3.047613 4.285091 6.622574 0.000000 11.206549 4.661360 2.484916 5.265693 3.022347 3.803146 1.514863 4.252949 6.571101 4.242822 0.000000 4.244886 4.391517 6.146667 2.431665 4.827832 6.528816 7.284496 3.777514 1.421298 7.849219 7.553374 0.000000 4.256141 2.913140 5.530973 2.499512 4.586156 5.777029 6.882204 3.075472 1.421202 6.772303 7.152298 2.454168 0.000000 2.927034 5.394126 7.442605 3.735307 6.170653 7.756441 8.630736 4.995060 2.461284 9.009405 8.866895 1.409087 2.841036 0.000000 2.930210 4.272683 6.940775 3.773655 5.980559 7.133473 8.292615 4.483112 2.450327 8.087257 8.526277 2.819646 1.411547 2.453765 0.000000 1.965234 5.331170 7.770430 4.242360 6.643117 8.004956 9.061316 5.264354 2.821390 9.100598 9.284818 2.429362 2.442525 1.410158 1.408989 0.000000 12.068847 5.361394 3.631142 6.733880 4.935415 2.546510 3.854888 5.544675 7.817520 1.356423 5.130111 8.988561 7.993964 10.150060 9.280116 10.267380 0.000000 11.815000 5.727015 3.635710 5.917632 3.839424 4.958732 2.547238 5.137936 7.219158 5.501983 1.356917 8.023467 7.952102 9.350038 9.287449 9.905986 6.286067 0.000000 8.698220 3.296191 2.166198 2.548011 1.126499 2.785930 2.908819 2.181683 3.946504 4.250435 3.666529 4.688928 4.934328 6.079438 6.267972 6.741314 5.220589 4.252935 0.000000 8.846643 3.056775 2.085749 2.822318 1.108600 3.407287 2.555369 2.155626 4.150768 4.556980 2.533744 5.036765 4.954555 6.374259 6.306596 6.903441 5.710307 3.099665 1.786383 0.000000 10.327585 4.089883 2.171710 4.609483 2.905847 1.119384 2.790773 3.712523 5.819856 2.168077 4.256815 6.788211 6.374648 8.050827 7.703943 8.440307 2.673774 5.229724 2.776600 3.839844 0.000000 8.952197 2.565030 2.095099 3.658880 2.580296 1.106509 3.413516 2.604110 4.651454 2.132828 4.564659 5.824950 4.901647 6.962366 6.208192 7.112489 3.188401 5.726082 2.894030 3.629852 1.796229 0.000000 11.338529 4.953662 2.175256 5.135955 2.768604 2.924406 1.119954 4.278854 6.552950 3.677572 2.167537 7.402020 7.343000 8.791474 8.740640 9.373634 4.257475 2.672693 2.774279 2.860612 2.786428 3.857394 0.000000 11.785060 4.813019 2.088589 5.775401 3.379809 2.570760 1.107639 4.589258 7.105162 2.548626 2.148228 8.189575 7.585410 9.508605 8.992486 9.851570 3.108997 3.199712 3.833488 3.600823 2.874210 3.612301 1.787479 0.000000 6.676880 3.219981 3.888350 1.024053 2.478820 4.461819 4.865146 2.062992 2.079369 5.894665 5.236091 2.542149 3.381365 3.948660 4.529637 4.743902 7.001636 5.697953 2.191889 2.729960 4.635728 4.066430 4.881934 5.824016 0.000000 10.788939 3.799048 2.746804 5.657991 4.019308 2.209279 3.370794 4.305364 6.638354 1.099248 4.244510 7.957356 6.604492 9.053323 7.889256 9.009680 2.136896 5.581241 4.722698 4.668660 3.120617 2.566349 4.234867 2.881307 6.148822 0.000000 11.009197 4.378233 2.744340 5.361604 3.336263 4.039035 2.213045 4.240948 6.546547 4.271376 1.099737 7.638347 6.927634 8.872977 8.267328 9.137461 5.272341 2.135324 4.215593 2.856058 4.728854 4.667300 3.122559 2.596508 5.522316 3.988615 0.000000 5.092245 4.905711 6.177174 2.649309 4.780353 6.621039 7.168821 4.046516 2.189211 8.036633 7.443280 1.097431 3.451746 2.165461 3.917045 3.420613 9.121168 7.765008 4.431560 4.914612 6.733799 6.045395 7.128640 8.133886 2.310119 8.257956 7.673902 0.000000 5.110732 2.197754 5.027858 2.745502 4.325186 5.224497 6.414086 2.784512 2.176952 6.042697 6.693796 3.441489 1.091120 3.932132 2.180767 3.435653 7.285072 7.624638 4.869532 4.753006 5.961835 4.342925 7.008706 7.007186 3.751340 5.754756 6.356342 4.352500 0.000000 3.032604 6.428879 8.320915 4.606417 6.995511 8.647087 9.446109 5.934155 3.451636 9.952743 9.669196 2.175604 3.934510 1.093474 3.445921 2.181880 11.062504 10.051492 6.790682 7.149966 8.855554 7.885686 9.517550 10.361749 4.636054 10.050887 9.739655 2.491886 5.025603 0.000000 3.032964 4.706239 7.516916 4.664567 6.700318 7.641325 8.897198 5.162418 3.439981 8.436698 9.114107 3.913409 2.170929 3.444287 1.093763 2.177796 9.617283 9.952155 7.091680 7.046610 8.294431 6.680342 9.438314 9.514214 5.500611 8.131705 8.748189 5.010802 2.508564 4.349539 0.000000 12.824765 6.088793 4.520718 7.662990 5.880720 3.542933 4.652061 6.419977 8.696109 2.144053 5.777196 9.918523 8.753159 11.040337 10.006032 11.066663 1.095635 6.944640 6.254536 6.598541 3.766827 4.104242 5.139452 3.767016 7.994892 2.489910 5.792813 10.108946 7.964008 11.983811 10.252076 0.000000 12.368909 5.901297 3.982189 6.948057 5.159461 2.815553 4.099250 5.891580 8.071169 2.146128 5.507324 9.131073 8.389342 10.323131 9.672740 10.554382 1.097778 6.532634 5.209663 5.974532 2.478112 3.491018 4.212233 3.440098 7.082926 3.121756 5.844261 9.158961 7.788585 11.171047 10.090498 1.868255 0.000000 12.139570 6.294430 4.523869 6.504400 4.635934 5.903857 3.543868 5.776529 7.713764 6.377635 2.144677 8.489323 8.392204 9.758669 9.672816 10.283071 7.200859 1.095635 5.133241 3.756039 6.262982 6.611812 3.765797 4.120381 6.319278 6.320966 2.487193 8.254528 8.068305 10.444051 10.305458 7.785718 7.524338 0.000000 12.162836 6.277404 3.990437 6.164088 4.094374 5.183915 2.815535 5.524855 7.511790 5.848380 2.146332 8.188047 8.390936 9.553248 9.726470 10.237801 6.501024 1.097884 4.217479 3.440568 5.221110 5.998516 2.476253 3.491591 5.776516 6.116858 3.120782 7.794374 8.159071 10.177984 10.468799 7.232189 6.564696 1.868462 0.000000 0.8084451 0.0861520 0.0809305 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 8686 LenP2D= 27579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -740.391126856496 -740.360375936263 0.030750920234 -740.602223232659 -0.241847296396 -740.647651502251 -0.045428269592 -740.738298072063 -0.090646569813 -740.740489790505 -0.002191718441 -740.740880648444 -0.000390857940 -740.740976970140 -0.000096321696 -740.740980880995 -0.000003910854 -740.740981312129 -0.000000431134 -740.740981327241 -0.000000015112 -740.740981332246 -0.000000005005 -740.740981332990 -0.000000000744 -740.740981333054 -0.000000000064 -740.740981333030 0.000000000024 -740.740981333 15 7.293295073417e+02 -4.111472537137e+03 1.444972671333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794855. IVT= 160305 IEndB= 160305 NGot= 4160749568 MDV= 3890993454 LenX= 3890993454 LenY= 3890946788 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.95452609e-01 9.26756971e-01 1.32830037e+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 35 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027087383 -0.005633575 -0.001999082 -0.011704134 -0.026380706 -0.037507311 -0.003153282 0.005415292 -0.008356650 -0.010157958 0.000297291 0.000824500 0.000063553 -0.006941675 -0.014386708 0.001577407 -0.015550681 -0.004012941 0.010900968 0.007384705 -0.011136632 0.005203609 0.025857333 0.039006941 0.036047145 0.003007291 -0.006198432 -0.002167601 0.002517690 -0.003037958 -0.001122122 -0.004252482 -0.002488004 -0.010210855 0.006837916 0.011248426 -0.018008093 -0.017830939 -0.020153875 -0.006730255 0.006871205 0.010831582 -0.004543796 -0.004862119 -0.005205832 0.008869645 0.001786570 0.000573513 0.008460052 -0.007436239 0.005933525 0.002294283 0.012620677 0.003465832 -0.001919624 0.005397581 0.014864640 0.008923799 0.005505574 -0.001397911 0.002284069 -0.000220631 0.014960934 -0.008215383 0.004852322 -0.005697270 0.002273721 0.003264667 0.013873320 0.000084754 -0.010530042 -0.000230590 0.005403465 0.001384071 0.002591823 -0.002191309 0.001720471 -0.008614615 -0.001414510 -0.003880802 -0.008112524 0.002511747 0.003957008 0.004710318 0.011547341 0.001943699 -0.000107617 -0.004391104 0.001233763 0.002597804 -0.002529336 -0.002684038 -0.003133126 0.005417934 -0.006501546 0.000480843 0.001013360 0.001136364 0.008625322 0.002847168 0.007897067 -0.001366853 -0.000177273 0.001816920 0.008554608 0.039006941 0.010439377 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -740.763333154457 -740.763356945557 -0.000023791100 -740.763356779500 0.000000166057 -740.763357101753 -0.000000322253 -740.763357113965 -0.000000012212 -740.763357121682 -0.000000007717 -740.763357121808 -0.000000000126 -740.763357121858 -0.000000000050 -740.763357121829 0.000000000029 -740.763357122 9 7.281413695322e+02 -4.051844429940e+03 1.415894892364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794855. IVT= 160305 IEndB= 160305 NGot= 4160749568 MDV= 3890993454 LenX= 3890993454 LenY= 3890946788 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= 23220 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.10392 -0.09478 0.07856 -0.16748 0.72050 -0.56323 0.12699 0.05245 -0.10724 0.26119 0.38983 0.33818 -0.06058 -0.20065 0.26573 -0.50030 0.39177 -0.81478 -0.06674 -0.06902 0.43998 1.15931 -1.29797 -0.46242 -1.66290 -1.12908 0.94187 0.30882 0.16949 0.78756 1.42721 -0.58949 -1.69134 0.40399 -0.14835 0.37939 -0.12318 0.04015 0.00946 -0.04273 0.02586 0.00273 -0.00594 0.00712 -0.04142 0.00267 -0.03790 -0.02809 0.01734 0.06776 -0.04219 0.00075 0.00840 0.00177 -0.00477 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21392 0.78387 0.94979 1.35702 1.35275 0.19338 0.54805 0.53723 0.00844 0.02464 0.02619 1.13252 0.85917 0.97466 0.86151 1.32553 1.02433 1.02846 0.43676 0.31137 0.27305 1.15933 0.83098 0.82498 0.74822 0.89331 0.90210 1.23300 0.03879 0.05111 0.42559 1.15914 0.83111 0.82251 0.75572 0.96841 1.09775 1.05404 0.11154 0.36712 0.28873 1.17427 0.81413 0.72536 0.69380 0.83203 0.91291 0.91271 0.06057 0.19002 0.18323 1.17431 0.81418 0.73413 0.66369 0.94707 0.79953 0.89948 0.17639 0.05429 0.15309 1.17431 0.81418 0.73360 0.65948 0.83395 0.89972 0.91172 0.10937 0.11768 0.15285 1.17457 0.81405 0.78955 0.27148 0.88236 0.78250 0.80345 0.09016 0.11540 0.08858 1.17439 0.81413 0.76600 0.30035 0.81580 0.86174 0.89418 -0.10404 0.04057 -0.05829 1.17451 0.81409 0.76514 0.45065 0.83080 0.80619 0.92779 0.08400 0.11793 0.08830 1.17451 0.81409 0.76419 0.45287 0.74364 0.90696 0.91376 0.22940 -0.02115 0.08552 1.17434 0.81411 0.74811 0.54838 0.91102 0.84293 0.87296 0.10595 0.22150 0.20119 1.17436 0.81408 0.75367 0.55049 0.93538 0.82612 0.86165 0.06887 0.19026 0.15800 1.17439 0.81411 0.75642 0.51241 0.92572 0.82664 0.86185 0.01924 0.15480 0.10609 1.17440 0.81406 0.75578 0.53516 0.90867 0.82946 0.87401 -0.07872 0.18676 0.16679 1.17452 0.81403 0.74697 0.66556 0.76088 0.87115 0.89492 -0.01169 0.18731 0.13302 1.17446 0.81430 0.75497 0.58770 0.85009 0.83086 0.92678 0.20464 0.22771 0.21163 1.17446 0.81430 0.75502 0.58853 0.75519 0.92421 0.92763 0.27446 0.13586 0.23412 0.50861 0.29903 0.50652 0.22136 0.51149 0.29901 0.51047 0.24873 0.51129 0.30242 0.50919 0.25116 0.49670 0.19829 0.51209 0.23412 0.51225 0.23851 0.51459 0.25834 0.50388 0.18273 0.51240 0.23762 0.51190 0.23805 0.51262 0.26828 0.51266 0.27048 0.51248 0.26710 0.51250 0.26981 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.004703 -0.227364 -0.107407 -0.456068 -0.499026 -0.416169 -0.406851 0.187920 0.495170 -0.059409 -0.063807 -0.440483 -0.332874 -0.151683 -0.166370 -0.236663 -0.583151 -0.583790 0.192362 0.272118 0.189499 0.240800 0.186294 0.239655 0.305008 0.253791 0.249235 0.227066 0.313391 0.249978 0.250049 0.219104 0.216858 0.220422 0.217692 0.00000 9.33526384e-01 9.35072797e-01 1.41491114e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3728 2.3767 3.5963 4.9206 -129.3606 -114.2754 -112.0864 -1.8856 -0.1402 4.8980 -10.7864 4.2987 6.4877 -1.8856 -0.1402 4.8980 257.1575 13.4476 9.6778 68.7741 -5.2847 22.3312 55.3572 5.2375 3.0870 -20.1013 -12280.2161 -1552.6113 -477.2617 -23.9089 -279.1445 150.3676 3.1690 -239.9514 5.0733 -2100.8950 -1939.8387 -306.5460 87.8681 -103.5571 38.3511 0 -740.7633571 2.878E-9 9.936E-6 -8.019448,3.1960117,4.8234363,-1.4018761,-0.1042355,3.641574 C01 [X(C14H17Br1N2O1)] 0.9335264 0.9350728 1.4149111 @ 0.000006877 -0.000002164 0.000003362 -0.000003999 0.000013504 0.000014957 -0.000001035 -0.000028649 -0.000015960 0.000017785 0.000004704 0.000004308 0.000001299 0.000024944 0.000029828 -0.000009513 0.000019730 -0.000015202 0.000002177 -0.000015419 0.000019772 -0.000017121 -0.000027993 -0.000026026 -0.000021955 -0.000003155 -0.000001505 0.000020744 -0.000006245 0.000000278 -0.000004071 0.000022507 -0.000005474 0.000012362 -0.000001332 0.000001877 0.000017842 0.000004066 0.000010125 0.000004341 -0.000005688 -0.000005178 0.000007127 -0.000002296 -0.000001099 -0.000025467 -0.000001430 0.000002070 -0.000000066 0.000004050 -0.000000468 -0.000014033 0.000001709 0.000002326 0.000004159 -0.000000198 -0.000004485 0.000000183 -0.000002120 -0.000011950 0.000003321 -0.000001610 0.000007842 0.000004295 -0.000000819 0.000006985 -0.000002238 0.000006649 -0.000000102 0.000001879 0.000001497 -0.000002080 -0.000000477 0.000000778 0.000000838 -0.000003042 0.000006702 -0.000004306 0.000002191 -0.000004798 -0.000004407 -0.000004243 0.000000342 0.000000970 -0.000005256 -0.000002770 -0.000005882 -0.000001121 0.000000964 0.000004361 -0.000000399 -0.000004437 -0.000000364 -0.000001253 -0.000001336 -0.000002755 -0.000000039 0.000000870 0.000001610 0.000004534 -0.000000253 -0.000004497 0.000004214 -0.000000305 0.000000232 292.0665999999998 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030601 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H17BrN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.0665999999998 0 1 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28406.inp" -scrdir="/scratch/" chk=000030601-Freq.chk nprocshared=8 mem=31GB #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 000030601 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 79 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000201 0.000033 0.080743 0.029203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.188235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.0448160633 215 495 215 65 65 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 35 35 35 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 0 292.0665999999998 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.167609 0.000000 9.707090 2.879352 0.000000 6.207415 2.348459 3.721941 0.000000 8.604608 2.486673 1.459228 2.444175 0.000000 9.889947 3.218682 1.483973 4.224538 2.476114 0.000000 11.012924 4.269399 1.483426 4.903200 2.462135 2.492663 0.000000 7.204717 1.261623 2.515816 1.400012 1.547263 3.088515 3.823976 0.000000 4.786621 2.992699 5.027706 1.422280 3.833429 5.397519 6.273790 2.544789 0.000000 10.924382 4.048625 2.483482 5.545026 3.782625 1.514443 3.047613 4.285091 6.622575 0.000000 11.206549 4.661360 2.484916 5.265693 3.022347 3.803146 1.514863 4.252950 6.571102 4.242823 0.000000 4.244885 4.391516 6.146666 2.431664 4.827832 6.528816 7.284496 3.777514 1.421297 7.849219 7.553374 0.000000 4.256141 2.913140 5.530972 2.499512 4.586156 5.777028 6.882203 3.075471 1.421202 6.772303 7.152298 2.454168 0.000000 2.927034 5.394126 7.442604 3.735307 6.170652 7.756440 8.630736 4.995059 2.461283 9.009404 8.866895 1.409086 2.841036 0.000000 2.930210 4.272682 6.940774 3.773655 5.980559 7.133473 8.292615 4.483111 2.450326 8.087256 8.526277 2.819646 1.411547 2.453766 0.000000 1.965233 5.331170 7.770429 4.242360 6.643117 8.004956 9.061316 5.264354 2.821390 9.100598 9.284818 2.429362 2.442525 1.410158 1.408990 0.000000 12.068846 5.361394 3.631142 6.733880 4.935415 2.546510 3.854888 5.544675 7.817521 1.356423 5.130112 8.988561 7.993964 10.150060 9.280116 10.267380 0.000000 11.815000 5.727015 3.635710 5.917632 3.839424 4.958732 2.547238 5.137936 7.219159 5.501984 1.356918 8.023467 7.952102 9.350037 9.287449 9.905986 6.286067 0.000000 8.698219 3.296190 2.166198 2.548011 1.126499 2.785930 2.908820 2.181683 3.946505 4.250435 3.666529 4.688927 4.934328 6.079437 6.267972 6.741314 5.220590 4.252935 0.000000 8.846643 3.056775 2.085748 2.822318 1.108600 3.407286 2.555369 2.155627 4.150769 4.556980 2.533744 5.036765 4.954555 6.374259 6.306596 6.903441 5.710308 3.099664 1.786383 0.000000 10.327585 4.089883 2.171710 4.609483 2.905847 1.119384 2.790773 3.712523 5.819856 2.168077 4.256815 6.788210 6.374648 8.050827 7.703943 8.440307 2.673774 5.229723 2.776600 3.839844 0.000000 8.952197 2.565030 2.095100 3.658879 2.580297 1.106509 3.413516 2.604110 4.651454 2.132828 4.564659 5.824950 4.901647 6.962366 6.208192 7.112489 3.188401 5.726082 2.894030 3.629852 1.796229 0.000000 11.338529 4.953661 2.175255 5.135956 2.768604 2.924405 1.119954 4.278854 6.552950 3.677572 2.167537 7.402020 7.343000 8.791474 8.740640 9.373634 4.257475 2.672693 2.774280 2.860612 2.786428 3.857394 0.000000 11.785060 4.813019 2.088590 5.775401 3.379809 2.570760 1.107639 4.589259 7.105163 2.548627 2.148229 8.189575 7.585411 9.508605 8.992486 9.851571 3.108997 3.199712 3.833488 3.600822 2.874210 3.612301 1.787478 0.000000 6.676880 3.219981 3.888350 1.024053 2.478820 4.461819 4.865146 2.062991 2.079369 5.894665 5.236091 2.542149 3.381365 3.948660 4.529636 4.743901 7.001636 5.697953 2.191889 2.729960 4.635728 4.066430 4.881934 5.824016 0.000000 10.788939 3.799048 2.746805 5.657991 4.019308 2.209280 3.370795 4.305365 6.638355 1.099248 4.244511 7.957357 6.604492 9.053323 7.889255 9.009680 2.136896 5.581241 4.722699 4.668660 3.120618 2.566349 4.234867 2.881308 6.148822 0.000000 11.009197 4.378233 2.744340 5.361604 3.336262 4.039035 2.213045 4.240948 6.546547 4.271376 1.099737 7.638346 6.927634 8.872977 8.267327 9.137461 5.272342 2.135324 4.215593 2.856058 4.728854 4.667300 3.122559 2.596509 5.522315 3.988616 0.000000 5.092245 4.905711 6.177174 2.649310 4.780353 6.621039 7.168821 4.046517 2.189212 8.036633 7.443281 1.097432 3.451747 2.165461 3.917045 3.420614 9.121168 7.765008 4.431559 4.914612 6.733799 6.045395 7.128640 8.133886 2.310120 8.257956 7.673902 0.000000 5.110732 2.197754 5.027858 2.745502 4.325186 5.224497 6.414086 2.784512 2.176952 6.042697 6.693796 3.441489 1.091120 3.932132 2.180767 3.435653 7.285072 7.624638 4.869532 4.753007 5.961835 4.342926 7.008705 7.007186 3.751340 5.754756 6.356342 4.352501 0.000000 3.032604 6.428879 8.320915 4.606417 6.995511 8.647086 9.446110 5.934155 3.451636 9.952743 9.669196 2.175605 3.934510 1.093474 3.445922 2.181880 11.062504 10.051492 6.790682 7.149967 8.855554 7.885687 9.517550 10.361750 4.636054 10.050888 9.739655 2.491886 5.025603 0.000000 3.032963 4.706240 7.516916 4.664567 6.700318 7.641326 8.897198 5.162419 3.439981 8.436698 9.114107 3.913409 2.170929 3.444287 1.093763 2.177796 9.617284 9.952155 7.091680 7.046611 8.294432 6.680343 9.438314 9.514215 5.500611 8.131706 8.748189 5.010802 2.508565 4.349539 0.000000 12.824765 6.088793 4.520719 7.662990 5.880720 3.542934 4.652062 6.419977 8.696110 2.144053 5.777197 9.918523 8.753159 11.040337 10.006032 11.066663 1.095635 6.944640 6.254537 6.598542 3.766827 4.104243 5.139453 3.767017 7.994893 2.489910 5.792814 10.108946 7.964008 11.983812 10.252077 0.000000 12.368908 5.901297 3.982189 6.948057 5.159461 2.815553 4.099250 5.891580 8.071169 2.146128 5.507324 9.131073 8.389342 10.323131 9.672740 10.554382 1.097777 6.532634 5.209663 5.974531 2.478112 3.491018 4.212232 3.440098 7.082926 3.121756 5.844261 9.158961 7.788585 11.171047 10.090499 1.868255 0.000000 12.139570 6.294430 4.523870 6.504401 4.635934 5.903857 3.543869 5.776529 7.713764 6.377636 2.144677 8.489323 8.392205 9.758669 9.672816 10.283072 7.200860 1.095635 5.133241 3.756039 6.262982 6.611812 3.765797 4.120382 6.319279 6.320966 2.487194 8.254528 8.068305 10.444052 10.305459 7.785719 7.524338 0.000000 12.162836 6.277403 3.990437 6.164088 4.094373 5.183915 2.815535 5.524855 7.511791 5.848380 2.146332 8.188047 8.390936 9.553248 9.726470 10.237800 6.501025 1.097884 4.217478 3.440568 5.221109 5.998516 2.476253 3.491591 5.776516 6.116859 3.120782 7.794373 8.159071 10.177984 10.468799 7.232190 6.564696 1.868462 0.000000 C14H17BrN2O 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 0 292.0665999999998 AuxInfo=1/0/N:17,18,10,11,14,15,12,13,6,7,5,16,9,8,1,4,3,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,18.1/rA:35BrO1NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s2s4s5;s4;s6;s7;s9;s9;s12;s13;s1s14s15;s10;s11;s5;s5;s6;s6;s7;s7;s4;s10;s11;s12;s13;s14;s15;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8084451 0.0861520 0.0809305 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= 10011 NPrTT= 50184 LenC2= 8686 LenP2D= 27579. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 7.06D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -740.431564021509 -740.334169523797 0.097394497711 -740.621581651409 -0.287412127612 -740.658848551657 -0.037266900248 -740.756384214128 -0.097535662471 -740.762677499977 -0.006293285849 -740.763203229330 -0.000525729353 -740.763368759395 -0.000165530065 -740.763376410177 -0.000007650782 -740.763377285047 -0.000000874871 -740.763377319009 -0.000000033962 -740.763377333028 -0.000000014019 -740.763377334097 -0.000000001069 -740.763377334221 -0.000000000123 -740.763377334244 -0.000000000024 -740.763377334257 -0.000000000013 -740.763377334 16 7.281413098383e+02 -4.051844430174e+03 1.415894926938e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274795211. IVT= 160661 IEndB= 160661 NGot= 4160749568 MDV= 3890993098 LenX= 3890993098 LenY= 3890946432 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160748999 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274645099. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 9.75D-15 1.00D-09 XBig12= 4.83D+02 1.50D+01. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.75D-15 1.00D-09 XBig12= 1.06D+02 1.97D+00. 105 vectors produced by pass 2 Test12= 9.75D-15 1.00D-09 XBig12= 8.09D-01 1.80D-01. 105 vectors produced by pass 3 Test12= 9.75D-15 1.00D-09 XBig12= 1.07D-03 4.47D-03. 70 vectors produced by pass 4 Test12= 9.75D-15 1.00D-09 XBig12= 1.31D-07 6.72D-05. 7 vectors produced by pass 5 Test12= 9.75D-15 1.00D-09 XBig12= 1.32D-11 5.54D-07. 1 vectors produced by pass 6 Test12= 9.75D-15 1.00D-09 XBig12= 2.43D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 5.82D-15 Solved reduced A of dimension 500 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.761 -1.504 162.923 -3.809 -20.628 131.882 440.215 -8.533 286.031 -6.748 -75.003 256.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1701.300S Mon May 1 17:06:33 2017 -18.75060 -14.05631 -14.00119 -10.01793 -9.97057 -9.96379 -9.94517 -9.92900 -9.92890 -9.92855 -9.92632 -9.92447 -9.91590 -9.91142 -9.90635 -9.90096 -9.89588 -0.96517 -0.87766 -0.85272 -0.80059 -0.75023 -0.71901 -0.71071 -0.69695 -0.68759 -0.65265 -0.62907 -0.59230 -0.57786 -0.55000 -0.52938 -0.50721 -0.50279 -0.49638 -0.45993 -0.44648 -0.43772 -0.43016 -0.42020 -0.40996 -0.40554 -0.40226 -0.39366 -0.39099 -0.37758 -0.37466 -0.36302 -0.35455 -0.34001 -0.33475 -0.33197 -0.32816 -0.32617 -0.30915 -0.30308 -0.29671 -0.25502 -0.25488 -0.24411 -0.24122 -0.22776 -0.21528 -0.20339 -0.17404 -0.06496 -0.05500 -0.04700 -0.03810 -0.02561 -0.01568 0.03338 0.04510 0.05294 0.05873 0.08042 0.08767 0.09103 0.10043 0.10437 0.11434 0.11888 0.12178 0.12727 0.12990 0.13279 0.14257 0.14702 0.15716 0.16134 0.16404 0.17010 0.17099 0.17602 0.17868 0.18692 0.19270 0.20376 0.21629 0.22082 0.23353 0.24067 0.26058 0.26669 0.26993 0.27422 0.28852 0.29227 0.29485 0.30212 0.30656 0.31081 0.31498 0.32155 0.32666 0.33205 0.33407 0.34413 0.34554 0.34845 0.35385 0.36251 0.36752 0.37482 0.38120 0.38798 0.39149 0.39714 0.40226 0.40410 0.40766 0.41327 0.42061 0.42655 0.44164 0.45067 0.45917 0.47232 0.47557 0.48125 0.49331 0.51110 0.51939 0.53146 0.53773 0.55263 0.56199 0.58056 0.59231 0.59701 0.60966 0.61548 0.64305 0.64979 0.68622 0.71550 0.74072 0.75852 0.77441 0.79642 0.80147 0.80787 0.84223 0.85277 0.87480 0.88371 0.89923 0.91269 0.92791 0.93134 0.95753 0.96186 0.97549 1.00711 1.02326 1.02590 1.04158 1.04934 1.05944 1.09561 1.11650 1.14351 1.16901 1.17582 1.19137 1.20053 1.24173 1.26336 1.28123 1.31003 1.35811 1.38628 1.39841 1.40793 1.45603 1.54341 1.72914 7.46383 22.27389 22.40251 22.41713 22.44125 22.51493 22.55473 22.56335 22.61023 22.62487 22.62988 22.67795 22.67921 22.69039 22.75721 31.48805 31.53295 41.55666 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 Br O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.004712 -0.227321 -0.107459 -0.456022 -0.499027 -0.415918 -0.406906 0.187854 0.495104 -0.059448 -0.063822 -0.440378 -0.332941 -0.151689 -0.166312 -0.236698 -0.583130 -0.583818 0.192356 0.272131 0.189452 0.240741 0.186343 0.239666 0.304996 0.253763 0.249241 0.227028 0.313408 0.249980 0.250028 0.219099 0.216858 0.220426 0.217703 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 Br O N N C C C C C C C C C C C C C C 0.004712 -0.227321 -0.107459 -0.151026 -0.034540 0.014275 0.019103 0.187854 0.495104 0.194315 0.185419 -0.213350 -0.019533 0.098291 0.083716 -0.236698 -0.147173 -0.145689 0.00000 -9.95286579e-01 -1.00826410e+00 1.31948424e+00 2.94760658e+02 -1.50437785e+00 1.62922935e+02 -3.80936157e+00 -2.06278155e+01 1.31882461e+02 -4.4900 -1.7546 -0.0005 -0.0005 -0.0001 3.9193 14.2366 23.9663 29.4186 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3260 23.9537 29.3454 56.1807 65.4939 76.2411 78.5583 90.1841 97.5891 140.1004 159.5496 173.7728 211.1717 232.2434 246.6079 320.0419 325.0299 343.7085 360.0798 373.0192 382.3152 410.1366 455.6720 465.6502 507.2405 577.1505 594.3671 621.4886 641.4160 646.4701 653.3762 707.6724 734.3459 806.7271 816.4710 849.5340 852.8586 900.3047 915.1876 940.3272 942.3417 946.8799 950.7539 958.7210 977.0503 986.9799 989.1000 989.5140 1018.7001 1020.2093 1061.4315 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