Gaussian 09 GINC-KIMIK2031 CBGUSER 000274359 EM64L-G09RevD.01 12-Mar-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 272.0751999999998 0 1 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29450.inp" -scrdir="/scratch/" chk=000274359.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 000274359 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 3 4 5 6 4 7 18 19 8 10 9 11 20 21 22 12 23 13 24 14 25 15 26 16 27 17 28 16 29 17 30 31 32 1.9582 1.54 1.5309 1.4972 1.4981 1.5106 1.4948 1.0894 1.0907 1.4031 1.4022 1.4024 1.403 1.1 1.1015 1.1006 1.3971 1.0889 1.3976 1.0885 1.3978 1.088 1.3971 1.0887 1.3989 1.0886 1.3984 1.0888 1.3982 1.0884 1.3989 1.0889 1.0879 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 18 2 2 8 2 2 9 3 3 3 20 20 21 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 5 6 5 6 6 2 4 7 7 7 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 120.2279 119.1099 118.9812 119.2682 111.3579 116.7675 116.2162 110.9323 122.5513 121.8278 119.9016 119.2172 119.2502 120.1982 110.0099 120.1854 119.8572 119.9442 119.989 120.1238 119.8725 111.9673 111.8094 111.437 106.885 107.2386 107.2144 119.8399 120.1184 120.0406 119.9137 120.0019 120.0824 119.9018 120.0453 120.0527 119.9248 119.8911 120.1834 120.2369 119.8087 119.9544 120.2089 119.823 119.9679 120.1806 119.8294 119.99 120.1999 119.8501 119.9498 119.8947 120.0352 120.0701 119.8784 120.0707 120.0504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 7 7 1 1 1 2 2 2 4 4 4 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 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 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 1 7 1 7 18 19 18 19 8 10 8 10 8 10 9 11 9 11 9 11 18 19 18 19 20 21 22 20 21 22 20 21 22 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 32 -1.3274 141.4894 -145.1198 -2.303 -141.2946 -0.5905 0.6736 141.3777 -62.1596 119.1615 -131.0576 50.2635 84.1878 -94.4911 -117.2656 64.1287 -48.675 132.7194 95.9664 -82.6393 142.7561 1.5236 2.0103 -139.2221 58.0829 178.0 -62.0282 -86.6259 33.2911 153.263 -159.3466 -39.4295 80.5423 -179.1948 1.1877 -0.517 179.8654 179.0918 -0.7796 0.4097 -179.4617 -179.037 0.4501 -0.4278 179.0593 179.0623 -0.618 0.4549 -179.2253 0.2819 -179.6222 179.8998 -0.0044 0.0888 179.9019 -179.3978 0.4152 -0.0663 179.9154 179.805 -0.2133 -0.1432 -179.9423 179.5361 -0.263 0.0612 -179.9356 179.9652 -0.0316 0.2235 179.9742 -179.5894 0.1613 -0.1695 179.8273 179.8488 -0.1544 -0.1962 -179.9469 179.6027 -0.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 8646 NPrTT= 43458 LenC2= 8155 LenP2D= 27432. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 7.61D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00581 0.00820 0.00852 0.01580 0.01666 0.02015 0.02055 0.02084 0.02087 0.02090 0.02102 0.02105 0.02107 0.02112 0.02112 0.02113 0.02115 0.02116 0.02117 0.02129 0.02143 0.02224 0.02485 0.02940 0.03791 0.03948 0.04113 0.05844 0.05983 0.07347 0.10574 0.13418 0.15265 0.15897 0.15997 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16010 0.16036 0.16112 0.18867 0.20152 0.20818 0.21999 0.22000 0.22006 0.22021 0.23468 0.23852 0.24536 0.24840 0.25752 0.27277 0.29335 0.32479 0.32901 0.33429 0.33575 0.33688 0.33771 0.34716 0.34878 0.34947 0.34956 0.34958 0.34982 0.34989 0.35010 0.35022 0.35043 0.35091 0.36083 0.41596 0.41652 0.41661 0.42082 0.45245 0.45347 0.45547 0.45885 0.45910 0.46060 0.46116 0.48571 RFO step: Lambda=-1.18845926D-07. 1 2 3 0.00157919 0.00000107 0.00000000 0.00000075 0.00000036 0.00000036 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 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 D77 D78 D79 D80 D81 3.81404 2.93297 2.92445 2.87085 2.87658 2.88184 2.86976 2.07144 2.06608 2.67979 2.67714 2.67820 2.68112 2.08595 2.08832 2.08620 2.66722 2.06993 2.67062 2.07201 2.67001 2.07205 2.66771 2.07158 2.67311 2.07086 2.67151 2.07101 2.67110 2.07101 2.67342 2.07083 2.07078 2.07055 2.12144 2.04877 2.05876 2.06806 1.96633 2.06291 2.02339 1.92369 2.14685 2.11465 2.08134 2.04507 2.03102 2.05559 2.00602 2.11008 2.09823 2.07311 2.09942 2.11103 2.07174 1.94623 1.92108 1.92235 1.88618 1.89174 1.89504 2.10493 2.08904 2.08899 2.10754 2.08341 2.09222 2.10761 2.08395 2.09163 2.10639 2.08769 2.08910 2.09874 2.09012 2.09432 2.09679 2.09163 2.09477 2.09588 2.09207 2.09523 2.09814 2.09066 2.09439 2.08609 2.09837 2.09872 2.08578 2.09877 2.09864 -0.00674 2.51822 -2.55176 -0.02680 -2.48794 0.06322 -0.01542 2.53574 -1.17963 2.02644 -2.38275 0.82332 1.39083 -1.68629 -1.97632 1.21376 -0.79520 2.39489 1.71074 -1.38235 2.45304 -0.03342 0.04450 -2.44196 1.05656 -3.13344 -1.04447 -1.51086 0.58233 2.67130 -2.78121 -0.68802 1.40095 -3.08283 0.08158 -0.00480 -3.12358 3.08086 -0.06011 0.00238 -3.13858 -3.09246 0.04262 0.00172 3.13679 3.09513 -0.05030 0.00128 3.13903 0.00528 -3.13086 3.12406 -0.01209 -0.00272 3.13754 -3.13777 0.00250 -0.00044 3.14053 3.14053 -0.00169 -0.00328 3.13853 -3.14103 0.00078 -0.00325 -3.14154 3.13288 -0.00541 0.00071 -3.14100 -3.13955 0.00193 0.00084 3.13913 -3.14012 -0.00183 0.00227 -3.13921 -3.13955 0.00216 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00010 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00014 0.00009 0.00003 -0.00001 -0.00007 -0.00001 -0.00006 -0.00002 0.00004 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00003 -0.00003 0.00003 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00008 0.00005 0.00014 -0.00013 -0.00003 -0.00005 0.00007 -0.00007 -0.00005 0.00012 -0.00012 0.00006 -0.00001 0.00006 -0.00004 0.00008 -0.00006 -0.00002 0.00000 0.00016 0.00009 -0.00010 -0.00006 -0.00010 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00018 -0.00008 -0.00033 -0.00023 0.00021 0.00012 0.00020 0.00011 0.00022 0.00016 0.00029 0.00022 0.00034 0.00028 0.00007 -0.00002 -0.00004 -0.00013 -0.00006 -0.00015 -0.00012 -0.00022 0.00004 -0.00007 0.00031 0.00029 0.00032 0.00016 0.00014 0.00018 0.00012 0.00010 0.00014 -0.00017 -0.00028 -0.00010 -0.00022 0.00020 0.00023 0.00014 0.00016 -0.00021 -0.00027 -0.00013 -0.00019 0.00019 0.00027 0.00010 0.00018 -0.00001 -0.00003 0.00010 0.00008 0.00004 0.00005 0.00010 0.00011 -0.00005 -0.00007 -0.00008 -0.00009 0.00001 0.00002 -0.00006 -0.00006 0.00010 0.00001 0.00012 0.00003 0.00008 -0.00001 0.00007 -0.00002 -0.00006 0.00002 -0.00005 0.00004 -0.00011 -0.00002 -0.00011 -0.00002 0.00002 0.00019 0.00007 -0.00014 -0.00006 -0.00006 -0.00031 0.00010 0.00009 0.00003 -0.00005 -0.00002 0.00007 0.00010 0.00004 0.00009 -0.00003 0.00004 -0.00001 0.00007 -0.00003 0.00009 -0.00004 0.00004 0.00007 0.00002 0.00000 0.00003 0.00004 0.00003 0.00008 0.00002 0.00003 0.00003 0.00017 -0.00022 0.00001 -0.00027 0.00021 0.00002 -0.00007 -0.00004 -0.00021 0.00036 0.00026 -0.00037 0.00020 0.00009 -0.00012 0.00011 -0.00020 0.00010 0.00004 -0.00006 0.00004 0.00010 0.00003 0.00013 -0.00009 -0.00008 -0.00009 -0.00006 0.00003 0.00002 -0.00001 0.00007 -0.00006 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00003 -0.00004 0.00001 0.00001 -0.00043 -0.00034 -0.00078 0.00035 -0.00010 0.00035 -0.00011 0.00123 0.00114 0.00126 0.00117 0.00143 0.00134 0.00185 0.00130 0.00158 0.00103 0.00152 0.00097 -0.00030 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-0.00014 -0.00019 -0.00003 0.00003 0.00000 -0.00001 0.00007 -0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00003 -0.00004 0.00001 -0.00017 -0.00051 -0.00067 -0.00101 0.00056 0.00002 0.00055 0.00000 0.00145 0.00130 0.00155 0.00139 0.00178 0.00162 0.00192 0.00128 0.00154 0.00090 0.00146 0.00082 -0.00041 -0.00072 -0.00059 -0.00091 0.00136 0.00131 0.00133 0.00159 0.00155 0.00157 0.00147 0.00142 0.00144 -0.00020 -0.00027 -0.00005 -0.00012 0.00017 0.00032 0.00001 0.00016 -0.00034 -0.00053 0.00028 0.00009 0.00044 0.00060 -0.00019 -0.00003 -0.00001 0.00010 0.00006 0.00016 -0.00016 -0.00010 0.00003 0.00010 0.00009 0.00002 -0.00006 -0.00013 -0.00003 0.00006 -0.00018 -0.00010 0.00010 0.00031 0.00000 0.00021 -0.00006 0.00040 -0.00012 0.00033 -0.00014 -0.00035 -0.00008 -0.00028 0.00015 -0.00030 0.00007 -0.00039 3.81405 2.93329 2.92461 2.87074 2.87651 2.88171 2.86943 2.07148 2.06616 2.67985 2.67709 2.67817 2.68121 2.08604 2.08835 2.08627 2.66721 2.06994 2.67064 2.07204 2.67001 2.07210 2.66769 2.07158 2.67317 2.07087 2.67150 2.07104 2.67111 2.07103 2.67348 2.07084 2.07080 2.07056 2.12165 2.04853 2.05879 2.06771 1.96658 2.06306 2.02319 1.92362 2.14659 2.11508 2.08152 2.04465 2.03134 2.05556 2.00595 2.11018 2.09808 2.07317 2.09954 2.11092 2.07176 1.94633 1.92126 1.92257 1.88600 1.89160 1.89486 2.10490 2.08908 2.08899 2.10753 2.08347 2.09217 2.10759 2.08395 2.09165 2.10637 2.08771 2.08910 2.09871 2.09013 2.09434 2.09679 2.09161 2.09479 2.09587 2.09204 2.09527 2.09811 2.09067 2.09440 2.08612 2.09836 2.09870 2.08580 2.09874 2.09865 -0.00692 2.51771 -2.55244 -0.02781 -2.48738 0.06324 -0.01487 2.53574 -1.17817 2.02773 -2.38120 0.82471 1.39261 -1.68466 -1.97441 1.21504 -0.79366 2.39579 1.71220 -1.38154 2.45263 -0.03415 0.04391 -2.44287 1.05792 -3.13213 -1.04313 -1.50926 0.58388 2.67287 -2.77974 -0.68660 1.40239 -3.08303 0.08131 -0.00485 -3.12370 3.08102 -0.05979 0.00239 -3.13842 -3.09280 0.04208 0.00200 3.13688 3.09557 -0.04971 0.00109 3.13900 0.00528 -3.13077 3.12412 -0.01192 -0.00289 3.13744 -3.13773 0.00260 -0.00035 3.14055 3.14047 -0.00182 -0.00331 3.13859 -3.14121 0.00068 -0.00315 -3.14123 3.13288 -0.00520 0.00066 -3.14060 -3.13967 0.00226 0.00070 3.13879 -3.14020 -0.00211 0.00242 -3.13951 -3.13948 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000016 0.005844 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.878814e-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 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 3 3 4 5 6 4 7 18 19 8 10 9 11 20 21 22 12 23 13 24 14 25 15 26 16 27 17 28 16 29 17 30 31 32 2.0183 1.5521 1.5476 1.5192 1.5222 1.525 1.5186 1.0962 1.0933 1.4181 1.4167 1.4172 1.4188 1.1038 1.1051 1.104 1.4114 1.0954 1.4132 1.0965 1.4129 1.0965 1.4117 1.0962 1.4145 1.0959 1.4137 1.0959 1.4135 1.0959 1.4147 1.0958 1.0958 1.0957 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 1 1 1 2 4 2 2 3 3 18 2 2 8 2 2 9 3 3 3 20 20 21 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 5 6 5 6 6 2 4 7 7 7 18 19 18 19 19 8 10 10 9 11 11 20 21 22 21 22 22 12 23 23 13 24 24 14 25 25 15 26 26 16 27 27 17 28 28 16 29 29 17 30 30 14 31 31 15 32 32 121.5496 117.386 117.9585 118.491 112.6622 118.1958 115.9315 110.2195 123.0052 121.1606 119.2518 117.1738 116.369 117.7766 114.9365 120.8987 120.2198 118.7807 120.2877 120.9533 118.7022 111.5109 110.0696 110.1427 108.0702 108.3888 108.5778 120.6036 119.6933 119.6902 120.7529 119.3704 119.8756 120.7571 119.4014 119.8415 120.687 119.616 119.6966 120.2487 119.7549 119.9957 120.1371 119.8415 120.0214 120.085 119.867 120.0479 120.2143 119.7862 119.9995 119.5241 120.2275 120.2481 119.5061 120.2507 120.2431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 5 5 6 6 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 1 1 7 7 1 1 1 2 2 2 4 4 4 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 23 23 6 6 24 24 5 5 25 25 6 6 26 26 8 8 27 27 9 9 28 28 10 10 29 29 11 11 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 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 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 1 7 1 7 18 19 18 19 8 10 8 10 8 10 9 11 9 11 9 11 18 19 18 19 20 21 22 20 21 22 20 21 22 12 23 12 23 14 25 14 25 13 24 13 24 15 26 15 26 16 27 16 27 17 28 17 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 12 31 12 31 13 32 13 -0.3863 144.2833 -146.2053 -1.5357 -142.5487 3.6222 -0.8836 145.2873 -67.5877 116.1063 -136.5213 47.1727 79.6889 -96.6171 -113.235 69.5436 -45.5614 137.2173 98.0184 -79.203 140.549 -1.915 2.5497 -139.9143 60.5366 -179.5326 -59.8435 -86.5658 33.365 153.0541 -159.3513 -39.4206 80.2685 -176.6332 4.674 -0.275 -178.9678 176.5202 -3.444 0.1366 -179.8276 -177.1849 2.4417 0.0984 179.725 177.3379 -2.8822 0.0733 179.8532 0.3027 -179.3853 178.9956 -0.6924 -0.1561 179.7677 -179.7808 0.143 -0.0249 179.939 179.9391 -0.097 -0.1881 179.8244 -179.9679 0.0447 -0.1862 -179.9971 179.501 -0.3099 0.0408 -179.966 -179.8828 0.1104 0.0482 179.8591 -179.9157 -0.1048 0.1298 -179.8634 -179.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.0751999999998 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.987067 0.000000 1.958216 1.540007 0.000000 2.954683 1.530891 1.510623 0.000000 3.208279 1.497234 2.633429 2.608924 0.000000 4.295580 1.498142 2.619321 2.613546 2.473854 0.000000 2.856692 2.661463 1.494828 2.626446 3.925579 3.073955 0.000000 3.268510 2.514508 3.256160 3.750687 1.403058 3.260073 4.352395 0.000000 5.446588 2.512288 3.670936 3.131259 3.362097 1.402432 4.079660 4.370831 0.000000 4.168950 2.509612 3.694691 3.133110 1.402183 3.347217 5.077621 2.428726 3.754268 0.000000 4.718984 2.514494 3.251034 3.763214 3.245385 1.403021 3.264375 3.481218 2.428031 4.338910 0.000000 4.250739 3.795847 4.572185 4.923964 2.423040 4.493691 5.723959 1.397088 5.446772 2.798149 4.690121 0.000000 6.677113 3.795687 4.869491 4.476189 4.567977 2.423879 4.994341 5.388645 1.397639 4.958793 2.798252 6.397447 0.000000 4.976314 3.793577 4.894604 4.474419 2.423634 4.557290 6.292500 2.799356 4.967122 1.397773 5.355606 2.421107 6.040446 0.000000 6.099390 3.796814 4.561695 4.937226 4.482853 2.424041 4.355222 4.698019 2.798505 5.413555 1.397081 5.768825 2.421018 6.362829 0.000000 5.011934 4.296838 5.253692 5.219844 2.799708 5.028626 6.565887 2.424311 5.699256 2.423587 5.504433 1.398935 6.684700 1.398203 6.519910 0.000000 6.955779 4.298681 5.234253 5.228364 5.029011 2.800653 5.110675 5.527906 2.423998 5.676643 2.423783 6.540520 1.398414 6.665636 1.398851 7.052968 0.000000 3.886439 2.278828 2.253188 1.089359 3.517705 2.829740 2.849478 4.710019 2.945875 3.919648 4.014025 5.905878 4.168922 5.300278 4.978754 6.153412 5.043893 0.000000 3.035709 2.272335 2.264794 1.090749 2.811631 3.517735 3.524751 3.981244 3.921396 2.941623 4.712903 4.943230 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.21260 0.77044 1.06185 1.28632 1.31866 0.26824 0.45739 0.50159 0.02627 0.03142 0.03890 1.17417 0.81391 0.72552 0.52998 0.90862 0.84214 0.90392 0.03560 -0.05738 0.08097 1.17440 0.81399 0.72340 0.67801 0.78974 0.86162 0.90125 0.04531 0.07581 0.12513 1.17419 0.81425 0.73021 0.64081 0.96332 0.88314 0.85214 0.30633 0.14590 0.09026 1.17435 0.81378 0.75557 0.40226 0.84821 0.83174 0.92596 -0.04698 0.04943 -0.24991 1.17436 0.81380 0.75552 0.41440 0.85440 0.82446 0.92723 -0.05241 0.08647 -0.26022 1.17419 0.81426 0.72659 0.71175 0.88309 0.92407 0.92973 0.14645 0.20593 0.21102 1.17436 0.81395 0.75348 0.53491 0.87479 0.83189 0.92227 0.12670 0.21682 0.15680 1.17435 0.81399 0.75136 0.54515 0.87781 0.82137 0.93364 0.11968 0.16871 0.22131 1.17435 0.81398 0.75155 0.54506 0.87293 0.82980 0.93013 0.12535 0.16785 0.21793 1.17434 0.81397 0.75182 0.54042 0.88183 0.82895 0.92412 0.12155 0.18778 0.15684 1.17438 0.81410 0.75535 0.51291 0.87018 0.82053 0.93314 0.09105 0.13170 0.13404 1.17438 0.81410 0.75526 0.51488 0.87582 0.81863 0.92760 0.10322 0.20042 0.05050 1.17438 0.81410 0.75519 0.51053 0.87012 0.82811 0.92512 0.10493 0.19776 0.05490 1.17438 0.81409 0.75490 0.51752 0.87585 0.81145 0.93607 0.08908 0.14442 0.13404 1.17438 0.81414 0.75526 0.52349 0.88097 0.82917 0.91169 0.18070 0.18944 -0.01286 1.17438 0.81414 0.75500 0.52526 0.88777 0.82168 0.91307 0.17453 0.19652 -0.01715 0.51398 0.23833 0.51123 0.21668 0.51111 0.25326 0.50848 0.25317 0.50987 0.24178 0.52004 0.22941 0.51938 0.23765 0.52009 0.24321 0.51985 0.24903 0.51983 0.25179 0.51955 0.25074 0.52000 0.25269 0.51960 0.24921 0.51976 0.24904 0.51938 0.24745 1.8005 1.0463 0.4971 2.1409 -104.5258 -113.9595 -98.7912 -4.9893 0.1535 1.5616 1.2331 -8.2007 6.9676 -4.9893 0.1535 1.5616 42.1566 100.9162 6.5886 26.9952 70.6771 -8.3318 13.9483 35.1870 8.8978 -0.4779 -3071.6228 -2204.2552 -710.3688 -117.6159 -8.5085 -180.6173 2.9520 -20.2207 -3.9766 -806.6552 -598.4708 -478.5403 -0.7018 -2.2466 -44.6505 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 0 272.0751999999998 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072881 0.000000 2.018302 1.552062 0.000000 3.015147 1.547552 1.525005 0.000000 3.335915 1.519187 2.680349 2.628177 0.000000 4.389163 1.522219 2.626697 2.638089 2.531227 0.000000 2.915195 2.698671 1.518609 2.651127 4.006320 3.080655 0.000000 3.497962 2.555676 3.370955 3.821187 1.418082 3.297420 4.507622 0.000000 5.539894 2.549864 3.665442 3.141445 3.450675 1.417240 4.038039 4.432429 0.000000 4.276281 2.545859 3.733739 3.136945 1.416680 3.437046 5.147048 2.439756 3.892440 0.000000 4.850506 2.559638 3.317230 3.834151 3.294984 1.418787 3.361535 3.497523 2.439854 4.414248 0.000000 4.515625 3.852854 4.706011 5.008179 2.457850 4.543720 5.898878 1.411431 5.523731 2.818843 4.705815 0.000000 6.793788 3.853031 4.894881 4.515518 4.662969 2.460509 4.986898 5.446969 1.413234 5.100167 2.821421 6.460283 0.000000 5.146287 3.848619 4.975406 4.509911 2.459792 4.647341 6.403793 2.822138 5.100692 1.412910 5.423602 2.443256 6.170322 0.000000 6.241388 3.857888 4.636905 5.020685 4.548359 2.459709 4.452548 4.716453 2.820030 5.509376 1.411691 5.776208 2.443363 6.440914 0.000000 5.252060 4.363756 5.377363 5.293521 2.845964 5.105539 6.725459 2.450432 5.810054 2.448778 5.549232 1.414549 6.782105 1.413485 6.560709 0.000000 7.096855 4.369062 5.296370 5.302943 5.117861 2.847705 5.165051 5.570149 2.449887 5.803337 2.450378 6.574594 1.413702 6.773379 1.414714 7.121130 0.000000 3.923005 2.292234 2.238780 1.096160 3.545046 2.835156 2.816048 4.773336 2.923764 3.946606 4.068994 5.984065 4.181199 5.349340 5.047516 6.229337 5.099321 0.000000 3.038128 2.266207 2.252783 1.093324 2.784639 3.544681 3.535834 4.002519 3.968950 2.901257 4.764164 4.982980 5.373890 4.152599 5.984295 5.050501 6.243563 1.845940 0.000000 3.097980 3.202317 2.180354 3.552905 4.304139 3.430076 1.103835 4.462739 4.569335 5.600362 3.258669 5.824834 5.367219 6.739529 4.301491 6.838814 5.259603 3.846282 4.401816 0.000000 3.915616 2.835549 2.163143 2.811972 4.301733 2.709671 1.105091 4.947323 3.386578 5.358237 3.014909 6.355967 4.164108 6.683176 3.863677 7.112349 4.371283 2.612135 3.846713 1.787853 0.000000 3.070812 3.564291 2.163229 3.089431 4.832711 4.092832 1.103971 5.376804 4.912112 5.868280 4.455337 6.727696 5.874067 7.129734 5.493665 7.505024 6.130758 3.124873 3.795917 1.790545 1.793693 0.000000 3.304758 2.764823 3.233663 4.084310 2.179370 3.330663 4.074007 1.095359 4.647217 3.434222 3.155991 2.173355 5.557268 3.917375 4.384785 3.440106 5.454427 4.985543 4.452321 3.784572 4.581512 4.968579 0.000000 5.638683 2.746692 3.822765 2.866014 3.575621 2.176021 4.388649 4.788068 1.096459 3.677640 3.433720 5.803673 2.177882 4.927298 3.916483 5.866802 3.442089 2.505673 3.501583 5.111338 3.800640 5.109532 5.178149 0.000000 4.666198 2.743824 3.879890 2.865954 2.175875 3.560597 5.250751 3.433580 3.670780 1.096484 4.769970 3.915326 4.918707 2.177245 5.786443 3.440972 5.853607 3.465294 2.516644 5.888638 5.335980 5.876825 4.340906 3.159365 0.000000 4.367383 2.766576 3.208692 4.101896 3.310675 2.179887 3.215446 3.128270 3.434921 4.614773 1.096231 4.343824 3.917639 5.514114 2.174377 5.406993 3.441072 4.530809 4.964273 2.802714 3.191944 4.297901 2.479811 4.341490 5.151984 0.000000 5.041776 4.728332 5.437627 5.937305 3.447422 5.325069 6.499430 2.174461 6.385563 3.914665 5.239952 1.095854 7.221914 3.437744 6.231343 2.179858 7.158617 6.922361 5.954265 6.256268 7.012172 7.325840 2.497862 6.768353 5.011148 4.710880 0.000000 7.693965 4.725521 5.766980 5.182170 5.497489 3.450007 5.867124 6.379383 2.177081 5.725576 3.917340 7.320364 1.095933 6.757222 3.438336 7.492013 2.179438 4.701394 5.959925 6.337438 4.983482 6.669207 6.578433 2.504739 5.383879 5.013564 8.123768 0.000000 6.024114 4.721365 5.849221 5.178623 3.449445 5.479233 7.300171 3.918060 5.721866 2.177065 6.352516 3.438353 6.751390 1.095934 7.295186 2.179527 7.476513 5.926055 4.687517 7.719009 7.533022 7.974247 5.013293 5.389520 2.504286 6.533547 4.346335 7.198916 0.000000 6.810914 4.733010 5.373969 5.951679 5.325442 3.449218 5.043379 5.244962 3.915852 6.366150 2.175016 6.223241 3.437935 7.194723 1.095835 7.135363 2.180032 6.026371 6.917822 4.671059 4.530703 6.063416 4.749210 5.012306 6.747574 2.499143 6.505718 4.346394 8.090174 0.000000 6.182520 5.459454 6.449541 6.361450 3.941773 6.161399 7.796180 3.443759 6.819268 3.443018 6.541994 2.182311 7.724945 2.181572 7.482258 1.095811 8.030599 7.295671 6.054564 7.871200 8.200964 8.563223 4.344820 6.861622 4.347397 6.371395 2.514081 8.393430 2.514256 7.995694 0.000000 8.164101 5.464650 6.364907 6.370723 6.174433 3.943392 6.133039 6.564873 3.443849 6.812477 3.443818 7.498519 2.181694 7.716029 2.182524 8.031616 1.095687 6.102415 7.312243 6.172749 5.287644 7.065936 6.422332 4.348231 6.847629 4.345992 8.022846 2.514017 8.376772 2.514490 8.888762 0.000000 0.4545656 0.3046365 0.2199338 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= 197 197 197 197 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8646 NPrTT= 43458 LenC2= 8129 LenP2D= 27275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 8.33D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -630.910230998470 -631.010114441046 -0.099883442576 -631.177794281129 -0.167679840083 -631.176681147836 0.001113133293 -631.181299879269 -0.004618731433 -631.181786851125 -0.000486971856 -631.181834459447 -0.000047608322 -631.181836225026 -0.000001765579 -631.181836378345 -0.000000153319 -631.181836407009 -0.000000028663 -631.181836409632 -0.000000002623 -631.181836409930 -0.000000000298 -631.181836409968 -0.000000000039 -631.181836409979 -0.000000000011 -631.181836410 14 6.196824723184e+02 -3.669280921318e+03 1.313475359721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.08377586e-01 4.11645570e-01 1.95556991e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 35 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014578350 -0.011709203 -0.003856630 -0.001933561 -0.000487687 0.001279608 0.004997744 0.004936817 0.001552129 -0.002419381 0.002537187 0.015179732 0.002198294 -0.005260175 0.004105191 -0.002475151 -0.007792015 0.002156179 0.012252270 -0.008206909 -0.003930971 0.002432244 0.000623080 -0.004892251 -0.000928168 0.000325712 0.003916728 0.000733711 0.000626795 0.002886154 -0.001268829 -0.000542832 -0.004313267 -0.002234322 0.000101468 -0.009802279 0.004298728 0.005645662 0.007967711 -0.003833729 0.005781385 0.007924509 0.002457871 0.000052017 -0.010304564 -0.008290560 0.005410112 -0.002040041 0.008746737 0.005514947 -0.002140198 0.008247722 -0.001933671 -0.002205523 -0.006053438 -0.000349973 -0.003691850 -0.000973372 0.000397138 -0.003152904 0.000796184 0.002721767 0.002074690 -0.001699200 -0.002525466 0.001742999 0.001341903 -0.002412571 -0.002555507 -0.001911329 -0.001078920 0.004679048 0.002143915 -0.000989335 0.004939644 -0.001867650 -0.002671672 -0.003334966 -0.001996934 0.000096064 -0.004621603 0.002492564 0.002574270 0.003420829 -0.002480728 0.002914795 0.003602984 0.001900761 0.000111970 -0.004472610 -0.004512285 0.002932221 -0.001082438 0.004416339 0.002657025 -0.001030530 0.015179732 0.004744118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.189108745297 -631.189127281947 -0.000018536650 -631.189127223547 0.000000058400 -631.189127362197 -0.000000138650 -631.189127380650 -0.000000018453 -631.189127382145 -0.000000001495 -631.189127382191 -0.000000000046 -631.189127382202 -0.000000000011 -631.189127382 8 6.189203589603e+02 -3.638380931295e+03 1.298465791772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338783. IVT= 142229 IEndB= 142229 NGot= 939524096 MDV= 733306417 LenX= 733306417 LenY= 733265575 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= 20301 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.970433 -9.937888 -9.923182 -9.917785 -9.912310 -9.911294 -9.910973 -9.910364 -9.909555 -9.909129 -9.904548 -9.904055 -9.903701 -9.903303 -9.902635 -9.899811 -0.825736 -0.777178 -0.771158 -0.721352 -0.686786 -0.679157 -0.675936 -0.671697 -0.651218 -0.581517 -0.553552 -0.543654 -0.540857 -0.519164 -0.495741 -0.472476 -0.450131 -0.430215 -0.424704 -0.410277 -0.401350 -0.395962 -0.395484 -0.379700 -0.377427 -0.370613 -0.361207 -0.351441 -0.333205 -0.323569 -0.320876 -0.317714 -0.309917 -0.300334 -0.294279 -0.285254 -0.265394 -0.240498 -0.236320 -0.231321 -0.223333 -0.217158 -0.211469 -0.057229 -0.046103 -0.042900 -0.031081 -0.027488 0.038414 0.048115 0.055363 0.071422 0.083962 0.087497 0.093556 0.100658 0.106369 0.111108 0.118009 0.128116 0.133630 0.136008 0.138546 0.140838 0.148996 0.161736 0.168217 0.172264 0.182118 0.188107 0.193756 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22.683639 22.693104 22.696158 22.768936 22.801508 15.960032 15.956082 15.954561 15.954512 15.955543 15.955721 15.955488 15.956267 15.954555 15.954394 15.955677 15.955797 15.955960 15.954582 15.954451 15.955897 1.380822 1.467073 1.475279 0.848833 1.431430 1.587922 1.611331 1.609565 1.406439 1.505769 1.405219 1.485073 1.483820 1.384404 1.224556 0.978670 1.177127 1.132035 1.251616 1.313117 1.283843 1.339915 1.233253 1.066998 1.142050 1.189785 1.164344 1.183114 0.977735 1.153579 1.022891 1.301829 1.288839 1.371558 1.435800 1.123576 1.275404 0.913773 0.933919 1.121682 1.151622 1.138667 1.196383 1.399247 1.332291 1.392577 1.431740 1.470385 0.526272 0.475861 0.458025 1.142119 1.560820 1.164214 1.308698 1.229625 1.303611 1.064787 1.346519 1.117690 1.145411 1.147809 1.196564 1.259430 1.173892 1.363324 1.306484 1.174183 0.933934 1.256993 1.213596 0.980496 1.168423 1.350054 1.122323 1.113463 1.352448 1.119280 1.346840 1.398279 1.298172 1.393091 1.440256 1.400123 1.310669 1.254963 1.584890 1.386922 1.583436 1.872868 1.475043 1.688889 1.580970 1.734177 1.642598 1.781009 1.921406 1.666605 1.745874 1.671797 2.325073 1.816990 1.915413 1.594234 2.051120 1.761292 1.966942 1.486806 1.925352 2.019659 2.081037 2.087095 1.793126 1.829703 1.879883 1.797499 2.082678 1.943234 1.546965 1.756874 1.731329 1.886239 1.664573 1.978734 2.156643 2.423936 2.322667 2.922710 2.713943 2.056095 1.817830 1.840062 2.557488 2.969612 2.360320 2.361388 2.285514 2.809143 2.754158 2.916575 2.905013 2.908833 2.869302 3.002582 2.912300 2.633303 3.080792 2.922783 3.026419 2.949908 2.917716 2.731820 2.797332 2.658194 2.607972 2.534768 2.604550 2.752868 2.650219 2.696767 2.830792 2.871449 2.782586 2.971907 2.759730 2.775587 2.907515 2.977471 3.372668 57.409638 57.405152 57.417607 57.409542 57.406188 57.406730 57.403007 57.396141 57.395335 57.377467 57.397276 57.388301 57.398016 57.395931 57.381046 57.387361 6.189203589603D+02 PT1701.400S 2018-03-12T10:27:24.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.026329 0.042544 -0.188661 -0.600554 0.495590 0.462001 -0.727083 -0.405968 -0.427369 -0.428921 -0.381610 -0.237373 -0.234810 -0.235154 -0.251797 -0.246383 -0.245198 0.247698 0.272092 0.235627 0.238350 0.248350 0.250548 0.242969 0.236700 0.231119 0.228377 0.229708 0.227317 0.231186 0.231201 0.233174 0.00000 -9.91129 -9.91097 -9.91036 -9.90955 -9.90913 -9.90455 -9.90405 -9.90370 -9.90330 -9.90264 -9.89981 -0.82574 -0.77718 -0.77116 -0.72135 -0.68679 -0.67916 -0.67594 -0.67170 -0.65122 -0.58152 -0.55355 -0.54365 -0.54086 -0.51916 -0.49574 -0.47248 -0.45013 -0.43022 -0.42470 -0.41028 -0.40135 -0.39596 -0.39548 -0.37970 -0.37743 -0.37061 -0.36121 -0.35144 -0.33321 -0.32357 -0.32088 -0.31771 -0.30992 -0.30033 -0.29428 -0.28525 -0.26539 -0.24050 -0.23632 -0.23132 -0.22333 -0.21716 -0.21147 -0.05723 -0.04610 -0.04290 -0.03108 -0.02749 0.03841 0.04811 0.05536 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22.58851 22.60614 22.63297 22.65167 22.67903 22.68364 22.69310 22.69616 22.76894 22.80151 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.97043 -9.93789 -9.92318 -9.91779 -9.91231 -9.91129 -9.91097 -9.91036 -9.90955 -9.90913 -9.90455 -9.90405 -9.90370 -9.90330 -9.90264 -9.89981 -0.82574 -0.77718 -0.77116 -0.72135 -0.68679 -0.67916 -0.67594 -0.67170 -0.65122 -0.58152 -0.55355 -0.54365 -0.54086 -0.51916 -0.49574 -0.47248 -0.45013 -0.43022 -0.42470 -0.41028 -0.40135 -0.39596 -0.39548 -0.37970 -0.37743 -0.37061 -0.36121 -0.35144 -0.33321 -0.32357 -0.32088 -0.31771 -0.30992 -0.30033 -0.29428 -0.28525 -0.26539 -0.24050 -0.23632 -0.23132 -0.22333 -0.21716 -0.21147 -0.05723 -0.04610 -0.04290 -0.03108 -0.02749 0.03841 0.04811 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0.02550 0.06801 0.03146 -0.01585 -0.00002 -0.00011 -0.00013 -0.00003 -0.00006 -0.00036 -0.00031 -0.00005 0.00005 0.00006 -0.00003 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 0.00457 0.03484 -0.00024 0.02161 -0.04197 -0.00031 0.05505 0.01525 -0.00318 0.07069 0.02751 0.06516 0.03887 0.02995 0.00471 0.05919 0.11740 -0.07774 0.10351 0.00453 0.01020 0.02597 0.05413 0.00021 0.00459 0.00196 0.05123 0.11834 0.04343 0.07552 0.07332 -0.09485 -0.02656 0.03263 0.08062 0.00872 -0.00238 0.00146 0.00274 -0.00005 0.00000 -0.00470 -0.00342 0.00167 0.00112 0.00251 0.00081 -0.00102 -0.01328 -0.00185 0.01212 0.01121 0.00527 0.03718 -0.00270 0.02326 0.02567 0.01544 0.01288 -0.05099 0.01102 0.00477 -0.00501 -0.03761 -0.00264 0.00276 0.03133 -0.01379 0.00621 0.01026 -0.04492 -0.00803 -0.05805 0.06224 -0.09696 -0.01477 -0.08289 0.03613 0.05400 0.04458 -0.01722 -0.03730 0.03845 -0.04811 0.03068 0.00426 -0.03353 0.00811 -0.03705 0.00165 0.06220 0.01262 0.05199 -0.04144 0.02305 0.02184 -0.05625 0.03523 -0.04638 0.02596 -0.00370 0.01986 -0.03856 -0.05134 0.00026 -0.03701 -0.02172 0.00028 -0.05179 -0.00629 -0.01099 -0.01338 -0.02069 -0.02193 -0.02138 0.06325 0.01113 -0.02593 -0.04256 0.07631 -0.02456 0.00720 0.02995 0.06180 0.03271 -0.03640 0.05881 0.02467 0.08283 0.03281 -0.09071 -0.08972 0.02967 0.02721 -0.06294 -0.00925 -0.02229 0.08281 -0.05367 0.13090 -0.14930 -0.02084 0.01788 0.04607 -0.01204 0.04528 -0.03251 0.07984 -0.02381 0.11621 0.01634 -0.44140 0.25407 0.55383 0.29389 0.22032 -0.52541 0.65290 -0.27065 0.11708 -0.13002 -0.45537 0.24548 0.37110 -0.02975 -0.24426 0.47630 0.45547 0.00470 0.01690 -0.01257 -0.00483 -0.00859 0.00005 -0.00073 -0.00813 -0.00065 -0.00250 -0.00069 -0.00012 0.00436 0.00183 0.00165 -0.00953 -0.00832 -0.00011 0.00101 -0.00084 0.00000 0.00007 0.00248 0.00215 0.00096 -0.00039 -0.00047 -0.00002 -0.00006 -0.00001 -0.00001 0.00006 0.00029 -0.00488 -0.00491 0.00018 0.00030 0.00274 0.00021 -0.00525 -0.00153 -0.00094 -0.00664 -0.00198 -0.00382 -0.00164 0.00008 0.01989 0.03510 0.06097 -0.04602 0.05083 0.00310 -0.01625 0.01797 0.05242 -0.00450 0.00742 -0.00053 0.04656 0.11535 0.04096 0.06782 0.07367 -0.09316 -0.02625 0.03179 0.08042 0.00550 -0.00127 0.00077 0.00440 0.00094 -0.00326 -0.00395 -0.00300 0.01281 0.00230 -0.00211 0.00409 -0.00352 -0.09800 -0.01911 0.13288 0.09249 0.11409 0.41601 0.12747 0.26666 0.44260 0.26180 0.18155 -0.51750 0.00596 0.01917 -0.44153 -0.16243 -0.08307 0.24958 0.15540 -0.28783 0.11184 0.18119 -0.39472 -0.04725 -0.22632 0.57725 -0.66822 -0.18147 -0.46705 0.65212 -0.01495 -0.01957 -0.05544 -0.16693 0.45986 -0.19621 0.63641 -0.33958 0.13311 0.34088 -0.51073 -0.07049 0.27409 0.71337 0.73258 -1.70269 0.74414 0.68753 -1.32291 0.64510 -0.40089 0.57494 -0.18409 0.28567 -0.42063 -0.55784 0.11553 -0.40570 0.00324 0.18917 -0.25524 0.25065 -0.10620 0.45218 -0.31668 0.01785 -0.42161 0.35984 -0.16262 0.34861 -0.11696 0.94780 -0.18974 0.38469 0.05014 -0.09383 0.93017 -2.14985 1.78852 -0.86990 1.11716 0.44247 -1.36366 -1.46941 0.41779 0.24604 0.22840 0.31064 -0.04703 0.40588 -0.07191 -0.63782 0.62384 0.27952 -0.25148 0.02934 -0.53482 0.09666 -0.43589 0.18808 0.31138 -0.07281 0.08609 0.92303 -0.78971 -1.50479 -0.96835 -0.65501 1.48591 -2.31834 0.67695 -0.19309 0.60696 1.37603 -1.09675 -1.62576 0.13736 0.94630 -1.61045 -1.19581 0.03501 -0.06705 0.07927 0.04472 0.08135 0.00112 0.00631 0.06929 0.01234 -0.00636 0.00198 -0.00031 -0.07266 -0.02554 -0.01561 0.03455 0.01274 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 1.21368 0.76900 1.07481 1.26093 1.32077 0.30055 0.45433 0.51782 0.02598 0.03167 0.03949 1.17423 0.81394 0.72435 0.56261 0.89407 0.83578 0.89438 0.02399 -0.05345 0.08688 1.17451 0.81398 0.72566 0.69092 0.77075 0.83974 0.89498 0.07277 0.06568 0.12102 1.17423 0.81425 0.73110 0.64614 0.96091 0.87752 0.84300 0.31998 0.14727 0.08645 1.17440 0.81383 0.75413 0.43234 0.83989 0.82260 0.92046 -0.04682 0.05774 -0.25426 1.17440 0.81385 0.75348 0.44494 0.84726 0.81463 0.92020 -0.04870 0.09038 -0.25631 1.17423 0.81427 0.72704 0.71405 0.87034 0.91981 0.93065 0.14033 0.19732 0.21311 1.17439 0.81398 0.75277 0.55551 0.86495 0.82762 0.91882 0.13131 0.19934 0.15080 1.17439 0.81401 0.75090 0.56253 0.86911 0.81250 0.93124 0.11781 0.16896 0.21396 1.17439 0.81400 0.75112 0.56270 0.86268 0.82227 0.92823 0.12878 0.16624 0.21089 1.17438 0.81400 0.75142 0.55727 0.87405 0.82126 0.91960 0.12435 0.19208 0.15173 1.17441 0.81413 0.75529 0.52331 0.85859 0.81598 0.93071 0.09472 0.13758 0.12691 1.17442 0.81413 0.75499 0.52625 0.86761 0.81246 0.92360 0.11156 0.19707 0.04819 1.17441 0.81413 0.75497 0.52193 0.85966 0.82321 0.92204 0.11635 0.19056 0.05263 1.17441 0.81412 0.75486 0.52781 0.86632 0.80563 0.93284 0.08660 0.15100 0.12808 1.17442 0.81417 0.75521 0.53671 0.87058 0.82465 0.90689 0.18074 0.19400 -0.01497 1.17442 0.81417 0.75501 0.53865 0.87989 0.81504 0.90763 0.17253 0.20188 -0.01735 0.51115 0.24286 0.50956 0.21145 0.50918 0.25377 0.50689 0.25990 0.50806 0.24627 0.51680 0.24984 0.51583 0.24584 0.51628 0.25161 0.51636 0.25775 0.51625 0.25890 0.51604 0.25768 0.51628 0.25983 0.51612 0.25649 0.51601 0.25630 0.51576 0.25457 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 Br C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.009037 0.043218 -0.170011 -0.600838 0.485693 0.445852 -0.701154 -0.389491 -0.415404 -0.421312 -0.380130 -0.231618 -0.230277 -0.229900 -0.241676 -0.242406 -0.241859 0.245989 0.278987 0.237057 0.233209 0.245672 0.233357 0.238335 0.232105 0.225886 0.224843 0.226280 0.223890 0.227386 0.227690 0.229665 0.00000 7.56158370e-01 5.04338256e-01 2.06298573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9220 1.2819 0.5244 2.3690 -104.3170 -114.9444 -98.7016 -5.5742 0.1108 0.7725 1.6706 -8.9567 7.2861 -5.5742 0.1108 0.7725 44.0410 109.7515 4.9245 27.7533 76.8113 -6.3135 14.2110 38.4080 8.2318 -0.6446 -3151.6416 -2341.7440 -727.0764 -115.6468 -2.7587 -181.9128 24.6020 -13.9979 17.2831 -831.9864 -608.9930 -504.1050 3.2690 1.1802 -45.2809 0 -631.1891274 8.978E-9 3.48E-5 1.2420812,-6.6591172,5.417036,-4.1442984,0.0823544,0.5743355 C01 [X(C16H15Br1)] 0.7561584 0.5043383 0.2062986 @ 0.000003168 -0.000011582 0.000014142 -0.000086321 0.000073793 -0.000016817 0.000121072 -0.000111447 0.000038952 0.000026438 0.000016902 -0.000146187 0.000001838 0.000010198 -0.000022266 -0.000010696 0.000028306 0.000051673 -0.000125555 0.000102084 0.000021078 -0.000021558 0.000001894 -0.000005491 0.000016903 -0.000036297 -0.000024626 0.000011564 -0.000010176 -0.000021897 0.000029753 0.000010618 -0.000021020 0.000019247 -0.000011635 -0.000008266 0.000001856 -0.000004308 -0.000003108 0.000006085 -0.000008264 0.000004740 -0.000022249 -0.000033348 -0.000009832 0.000013160 0.000007185 0.000003986 -0.000022272 0.000028957 0.000018911 0.000002344 -0.000015841 0.000065650 -0.000015444 0.000013561 0.000039174 0.000020700 0.000001640 -0.000028850 0.000015570 -0.000002852 0.000013983 0.000007042 -0.000032074 -0.000006071 0.000001988 -0.000006924 -0.000007707 0.000000119 0.000001678 0.000023482 0.000010212 -0.000002741 0.000024731 -0.000004793 -0.000007536 -0.000007648 -0.000000668 -0.000005095 -0.000006766 -0.000001418 0.000008387 0.000008821 0.000003730 0.000004908 0.000007448 -0.000001859 -0.000000172 -0.000005198 -0.000015153 -0.000004733 0.000000136 0.000015196 -0.000005088 0.000004843 272.0751999999998 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000274359 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H15Br)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.0751999999998 0 1 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29945.inp" -scrdir="/scratch/" chk=000274359-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 000274359 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 79 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000185 0.000058 0.085633 0.030619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.8056711609 201 463 201 59 59 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 32 32 32 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 0 272.0751999999998 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.072881 0.000000 2.018302 1.552062 0.000000 3.015146 1.547552 1.525005 0.000000 3.335915 1.519187 2.680349 2.628176 0.000000 4.389162 1.522219 2.626697 2.638089 2.531227 0.000000 2.915194 2.698671 1.518608 2.651127 4.006319 3.080655 0.000000 3.497962 2.555676 3.370956 3.821187 1.418082 3.297421 4.507622 0.000000 5.539893 2.549863 3.665441 3.141444 3.450676 1.417240 4.038039 4.432430 0.000000 4.276281 2.545859 3.733740 3.136945 1.416681 3.437046 5.147048 2.439756 3.892441 0.000000 4.850507 2.559638 3.317231 3.834152 3.294984 1.418787 3.361535 3.497524 2.439854 4.414248 0.000000 4.515624 3.852854 4.706011 5.008179 2.457851 4.543721 5.898877 1.411431 5.523731 2.818843 4.705815 0.000000 6.793787 3.853030 4.894881 4.515518 4.662969 2.460509 4.986897 5.446969 1.413234 5.100167 2.821420 6.460284 0.000000 5.146287 3.848620 4.975407 4.509911 2.459792 4.647341 6.403792 2.822139 5.100692 1.412909 5.423603 2.443257 6.170322 0.000000 6.241387 3.857887 4.636906 5.020685 4.548359 2.459709 4.452548 4.716453 2.820031 5.509377 1.411690 5.776208 2.443363 6.440914 0.000000 5.252060 4.363756 5.377364 5.293520 2.845964 5.105539 6.725459 2.450432 5.810054 2.448777 5.549232 1.414550 6.782105 1.413484 6.560709 0.000000 7.096854 4.369062 5.296370 5.302943 5.117861 2.847705 5.165050 5.570149 2.449888 5.803337 2.450377 6.574595 1.413702 6.773379 1.414714 7.121129 0.000000 3.923004 2.292234 2.238779 1.096160 3.545046 2.835155 2.816048 4.773336 2.923763 3.946607 4.068994 5.984065 4.181199 5.349339 5.047516 6.229337 5.099321 0.000000 3.038128 2.266208 2.252782 1.093323 2.784640 3.544681 3.535833 4.002519 3.968949 2.901258 4.764164 4.982980 5.373890 4.152599 5.984295 5.050501 6.243562 1.845939 0.000000 3.097980 3.202317 2.180354 3.552905 4.304139 3.430076 1.103835 4.462738 4.569334 5.600361 3.258669 5.824834 5.367219 6.739529 4.301491 6.838814 5.259603 3.846282 4.401816 0.000000 3.915616 2.835549 2.163143 2.811973 4.301733 2.709671 1.105091 4.947323 3.386578 5.358238 3.014910 6.355967 4.164108 6.683176 3.863677 7.112349 4.371283 2.612136 3.846714 1.787853 0.000000 3.070812 3.564291 2.163229 3.089432 4.832710 4.092832 1.103971 5.376804 4.912112 5.868281 4.455338 6.727695 5.874067 7.129734 5.493664 7.505023 6.130758 3.124873 3.795917 1.790545 1.793693 0.000000 3.304758 2.764823 3.233664 4.084309 2.179370 3.330664 4.074007 1.095359 4.647217 3.434222 3.155992 2.173355 5.557268 3.917374 4.384785 3.440105 5.454427 4.985543 4.452321 3.784571 4.581512 4.968579 0.000000 5.638682 2.746691 3.822764 2.866014 3.575621 2.176021 4.388649 4.788069 1.096458 3.677640 3.433720 5.803673 2.177882 4.927298 3.916483 5.866801 3.442088 2.505673 3.501583 5.111338 3.800641 5.109532 5.178149 0.000000 4.666197 2.743824 3.879890 2.865954 2.175876 3.560598 5.250751 3.433581 3.670780 1.096484 4.769970 3.915326 4.918707 2.177245 5.786444 3.440972 5.853607 3.465294 2.516644 5.888638 5.335980 5.876826 4.340906 3.159365 0.000000 4.367383 2.766576 3.208693 4.101897 3.310675 2.179888 3.215446 3.128271 3.434921 4.614773 1.096231 4.343825 3.917639 5.514115 2.174377 5.406994 3.441071 4.530809 4.964274 2.802714 3.191944 4.297901 2.479812 4.341490 5.151985 0.000000 5.041776 4.728332 5.437628 5.937305 3.447422 5.325070 6.499430 2.174460 6.385564 3.914665 5.239952 1.095853 7.221913 3.437744 6.231344 2.179858 7.158617 6.922361 5.954265 6.256268 7.012172 7.325840 2.497862 6.768353 5.011148 4.710880 0.000000 7.693964 4.725520 5.766979 5.182169 5.497489 3.450006 5.867124 6.379384 2.177081 5.725576 3.917339 7.320364 1.095933 6.757221 3.438336 7.492012 2.179438 4.701393 5.959924 6.337438 4.983482 6.669206 6.578433 2.504739 5.383878 5.013564 8.123767 0.000000 6.024113 4.721365 5.849221 5.178622 3.449445 5.479232 7.300170 3.918060 5.721865 2.177064 6.352515 3.438353 6.751390 1.095933 7.295185 2.179526 7.476513 5.926055 4.687516 7.719008 7.533022 7.974247 5.013293 5.389520 2.504286 6.533547 4.346334 7.198915 0.000000 6.810913 4.733009 5.373969 5.951679 5.325442 3.449218 5.043378 5.244962 3.915852 6.366150 2.175015 6.223241 3.437935 7.194723 1.095835 7.135363 2.180032 6.026370 6.917822 4.671058 4.530703 6.063416 4.749210 5.012306 6.747574 2.499142 6.505718 4.346394 8.090174 0.000000 6.182520 5.459454 6.449542 6.361450 3.941773 6.161400 7.796180 3.443759 6.819269 3.443018 6.541994 2.182311 7.724945 2.181572 7.482258 1.095812 8.030600 7.295671 6.054564 7.871199 8.200964 8.563223 4.344819 6.861622 4.347397 6.371395 2.514080 8.393430 2.514256 7.995693 0.000000 8.164101 5.464649 6.364907 6.370722 6.174432 3.943392 6.133039 6.564874 3.443850 6.812477 3.443817 7.498520 2.181694 7.716029 2.182523 8.031616 1.095687 6.102415 7.312243 6.172748 5.287644 7.065936 6.422332 4.348231 6.847629 4.345992 8.022845 2.514017 8.376772 2.514490 8.888762 0.000000 C16H15Br 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 0 272.0751999999998 AuxInfo=1/0/N:7,16,17,12,14,13,15,8,10,9,11,4,5,6,3,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3/rA:32BrCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s2s3;s2;s2;s3;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s4;s7;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545656 0.3046365 0.2199339 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= 8646 NPrTT= 43458 LenC2= 8129 LenP2D= 27275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 8.33D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -630.937906757589 -631.029409388847 -0.091502631258 -631.185476017586 -0.156066628739 -631.184841486062 0.000634531523 -631.188721374944 -0.003879888882 -631.189039795420 -0.000318420475 -631.189056818079 -0.000017022659 -631.189058895618 -0.000002077539 -631.189059053176 -0.000000157558 -631.189059075549 -0.000000022373 -631.189059080717 -0.000000005168 -631.189059081114 -0.000000000398 -631.189059081158 -0.000000000043 -631.189059081178 -0.000000000020 -631.189059081 14 6.189206534860e+02 -3.638381631297e+03 1.298466247569e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339115. IVT= 142561 IEndB= 142561 NGot= 939524096 MDV= 733306085 LenX= 733306085 LenY= 733265243 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523571 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210206146. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 97 vectors produced by pass 0 Test12= 8.46D-15 1.01D-09 XBig12= 3.24D+02 6.52D+00. AX will form 97 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.46D-15 1.01D-09 XBig12= 5.51D+01 1.36D+00. 96 vectors produced by pass 2 Test12= 8.46D-15 1.01D-09 XBig12= 2.71D-01 6.22D-02. 96 vectors produced by pass 3 Test12= 8.46D-15 1.01D-09 XBig12= 6.23D-05 8.26D-04. 66 vectors produced by pass 4 Test12= 8.46D-15 1.01D-09 XBig12= 1.83D-08 1.56D-05. 5 vectors produced by pass 5 Test12= 8.46D-15 1.01D-09 XBig12= 2.80D-12 1.21D-07. 3 vectors produced by pass 6 Test12= 8.46D-15 1.01D-09 XBig12= 1.11D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.473 -14.008 164.215 8.154 5.280 164.735 349.589 -26.441 266.654 30.730 20.356 360.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2446.700S 2018-03-12T10:37:45.000+01:00 -9.97042 -9.93788 -9.92318 -9.91775 -9.91230 -9.91130 -9.91098 -9.91037 -9.90956 -9.90913 -9.90454 -9.90404 -9.90368 -9.90328 -9.90261 -9.89981 -0.82573 -0.77719 -0.77115 -0.72136 -0.68678 -0.67916 -0.67593 -0.67169 -0.65121 -0.58151 -0.55355 -0.54365 -0.54085 -0.51916 -0.49574 -0.47247 -0.45013 -0.43021 -0.42470 -0.41028 -0.40135 -0.39596 -0.39548 -0.37970 -0.37743 -0.37061 -0.36120 -0.35144 -0.33321 -0.32357 -0.32087 -0.31771 -0.30992 -0.30033 -0.29427 -0.28525 -0.26539 -0.24050 -0.23632 -0.23132 -0.22332 -0.21715 -0.21146 -0.05722 -0.04609 -0.04290 -0.03108 -0.02748 0.03843 0.04814 0.05535 0.07141 0.08398 0.08749 0.09356 0.10066 0.10637 0.11111 0.11801 0.12813 0.13365 0.13601 0.13856 0.14086 0.14900 0.16174 0.16822 0.17228 0.18214 0.18811 0.19376 0.20973 0.21433 0.21966 0.22467 0.22800 0.23744 0.25079 0.25912 0.26460 0.27066 0.27560 0.28787 0.28894 0.29840 0.30029 0.31638 0.32106 0.33044 0.34349 0.35079 0.35340 0.35775 0.36045 0.36678 0.37456 0.37515 0.38392 0.39089 0.39257 0.39443 0.40287 0.40581 0.41240 0.41507 0.42238 0.42530 0.43201 0.43322 0.44606 0.46300 0.46475 0.47466 0.48060 0.48280 0.50173 0.50458 0.50809 0.51557 0.53792 0.55350 0.56284 0.56613 0.58089 0.60530 0.61371 0.61864 0.62393 0.63327 0.64996 0.67466 0.69242 0.69861 0.72239 0.76395 0.77115 0.81478 0.87036 0.88694 0.90732 0.91570 0.91852 0.93135 0.94781 0.95762 0.97106 0.98345 0.99474 1.03086 1.04186 1.06561 1.08783 1.09244 1.10783 1.13326 1.15242 1.17246 1.19919 1.22076 1.22241 1.24312 1.25640 1.26947 1.30611 1.34768 1.38979 1.48969 1.53296 7.35687 22.28054 22.40219 22.49685 22.53814 22.55204 22.56376 22.58852 22.60615 22.63298 22.65168 22.67903 22.68365 22.69312 22.69617 22.76894 22.80152 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 Br C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.009004 0.043396 -0.170115 -0.600881 0.485987 0.445413 -0.701103 -0.389272 -0.415190 -0.421548 -0.379940 -0.231715 -0.230317 -0.229925 -0.241666 -0.242383 -0.241820 0.246029 0.278951 0.237042 0.233189 0.245665 0.233229 0.238275 0.232145 0.225822 0.224879 0.226288 0.223876 0.227391 0.227655 0.229645 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 Br C C C C C C C C C C C C C C C C -0.009004 0.043396 -0.170115 -0.075901 0.485987 0.445413 0.014794 -0.156042 -0.176915 -0.189403 -0.154118 -0.006836 -0.004029 -0.006050 -0.014275 -0.014728 -0.012174 0.00000 9.11473377e-01 6.23675996e-02 1.86489301e-01 2.07473033e+02 -1.40081414e+01 1.64215203e+02 8.15402278e+00 5.28048242e+00 1.64734631e+02 -4.5317 -0.0007 -0.0002 0.0003 4.2968 8.2125 26.6361 44.6691 63.1011 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4911 44.6516 63.0512 68.5883 86.2369 128.3673 174.4055 210.2112 221.2622 257.1441 266.4847 272.3362 314.1526 362.3283 395.8628 400.9696 407.4309 471.9117 476.7911 544.4818 594.1121 605.8344 614.8723 620.5938 685.9835 698.4233 709.9987 753.2313 776.0763 816.8197 832.3336 846.4840 854.9036 894.3607 914.9571 928.9852 937.8770 971.9806 976.9180 990.2081 991.3113 992.9411 994.8806 1007.1880 1018.9541 1035.8859 1039.4345 1077.2890 1080.5525 1090.8063 1097.1179 1142.9172 1171.8099 1172.6852 1185.0704 1189.7482 1203.4655 1273.8421 1309.1792 1317.0499 1345.5335 1372.2859 1377.8284 1393.1827 1430.8693 1434.7349 1454.2277 1457.8013 1471.2553 1481.3389 1483.4321 1586.7053 1589.8360 1608.0904 1611.4703 2986.4753 3084.1769 3088.9150 3092.8729 3120.1392 3121.1740 3123.8653 3127.3308 3136.8356 3139.7660 3146.4488 3149.8435 3163.5592 3164.3976 3199.0458 3.8409 4.9108 5.5103 4.5151 5.8186 3.6763 6.5084 1.7379 1.8554 4.3751 4.3158 2.6767 3.4914 3.4008 4.1672 2.7904 2.8672 3.1620 3.2771 3.3635 4.1704 4.4032 6.4416 5.2708 5.6441 1.7783 1.6005 1.8855 2.1294 2.5437 2.9647 1.2773 1.2581 2.6414 1.4125 1.6968 1.4319 1.3997 1.3842 5.9475 2.8962 1.6968 1.3358 2.4057 2.9422 1.7327 1.8160 1.5776 1.5648 1.6701 1.5040 1.9960 1.0521 1.0514 1.1117 1.1220 3.7778 3.7316 1.3843 1.3586 3.6130 7.1730 7.8940 1.2356 2.2024 2.2301 1.1450 1.0911 1.0684 2.3302 2.3066 6.0963 6.1626 6.1577 6.1066 1.0352 1.0983 1.1002 1.0582 1.0848 1.0847 1.0873 1.0872 1.0918 1.0922 1.0964 1.0960 1.1015 1.1014 1.1139 0.0016 0.0058 0.0129 0.0125 0.0255 0.0357 0.1166 0.0452 0.0535 0.1704 0.1806 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