Gaussian 09 GINC-KIMIK2068 CBGUSER 000264811 EM64L-G09RevD.01 5-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 228.0243999999999 0 1 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10532.inp" -scrdir="/scratch/" chk=000264811.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264811 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 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 12 3 4 8 24 25 5 9 14 6 15 16 7 17 18 8 10 11 19 20 21 12 22 13 23 13 26 1.9143 1.4301 1.5102 1.4429 1.0256 1.0244 1.5392 1.5325 1.1232 1.5304 1.1107 1.1054 1.5032 1.1103 1.1113 1.4191 1.4007 1.4107 1.0987 1.0942 1.0961 1.3939 1.0908 1.3937 1.0931 1.3954 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 24 2 2 2 5 5 9 4 4 4 6 6 15 5 5 5 7 7 17 6 6 8 2 2 7 4 4 4 19 19 20 7 7 12 8 8 13 1 1 10 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 24 25 25 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 10 10 7 11 11 19 20 21 20 21 21 12 22 22 13 23 23 10 13 13 12 26 26 114.8519 112.3585 115.8934 107.1381 112.9132 107.5711 107.066 113.7547 106.0587 112.3196 108.4862 108.8606 111.63 108.9734 109.9569 109.4921 110.4341 106.1949 112.4513 109.3281 110.1589 110.1265 108.9099 105.6421 122.0311 118.5345 119.4292 119.8567 120.3679 119.4318 111.6143 112.4589 111.1583 107.2558 106.9395 107.1167 119.8941 119.7564 120.3494 120.6978 119.7579 119.5436 119.2289 119.3415 121.4297 119.1165 119.9302 120.9532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 8 8 2 2 7 7 7 7 22 22 8 8 23 23 1 1 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 24 25 24 25 5 9 14 5 9 14 7 11 7 11 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 7 17 18 7 17 18 7 17 18 8 10 8 10 8 10 2 11 2 11 12 22 12 22 13 23 13 23 1 13 1 13 12 26 12 26 11 26 11 26 -86.0944 32.1559 138.5977 -103.152 173.4955 -61.8137 57.8045 -52.808 71.8828 -168.4989 161.824 -24.944 27.0089 -159.759 61.6591 -59.3989 -175.4145 -63.8992 175.0427 59.0272 175.7222 54.6642 -61.3514 -53.6175 66.9828 -172.9189 68.2046 -171.1951 -51.0968 -171.6337 -51.0333 69.065 -44.2921 -166.9406 77.3923 76.4637 -46.1849 -161.8519 -166.946 70.4055 -45.2616 16.8988 -163.9417 139.0966 -41.7439 -105.4937 73.6658 -7.8753 178.8291 172.9726 -0.323 -178.817 1.0925 0.3648 -179.7256 -173.1214 6.5725 0.1393 179.8332 179.7294 -0.2243 -0.1796 179.8667 0.0046 179.9135 -179.69 0.2189 -179.9169 0.1752 0.0368 -179.8711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5189 LenP2D= 18110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 5.18D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00355 0.00641 0.00654 0.00932 0.01369 0.01449 0.01787 0.02056 0.02088 0.02122 0.02137 0.02158 0.02168 0.02706 0.03407 0.03810 0.04480 0.04675 0.05389 0.05490 0.05556 0.05811 0.06129 0.08018 0.08092 0.09219 0.11218 0.14672 0.15452 0.15800 0.15981 0.16002 0.16005 0.16020 0.16128 0.16292 0.16680 0.18126 0.20144 0.22430 0.23686 0.23932 0.24289 0.24998 0.25490 0.27908 0.28854 0.29062 0.29644 0.31464 0.32316 0.32492 0.32564 0.32698 0.33140 0.33952 0.34200 0.34467 0.34581 0.34744 0.35047 0.37482 0.39043 0.40386 0.41987 0.43376 0.43723 0.44225 0.45883 0.46426 0.51649 RFO step: Lambda=-8.54276971D-08. 1 2 0.00100028 0.00000057 0.00000196 0.00000192 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 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 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 3.72773 2.66576 2.81090 2.67449 1.93560 1.94167 2.92383 2.93074 2.09631 2.91681 2.09045 2.08963 2.87878 2.08948 2.09632 2.70881 2.67133 2.68883 2.08624 2.09081 2.08932 2.65901 2.07030 2.66188 2.06442 2.66256 2.06722 2.06537 2.06019 2.11988 1.98309 2.00793 2.00011 1.90336 1.95748 1.85045 1.97220 1.88756 1.88747 1.94196 1.89387 1.90541 1.91126 1.92973 1.88023 1.93967 1.91924 1.91357 1.91916 1.91960 1.85056 2.10607 2.09745 2.07966 2.10036 2.10287 2.07976 1.94201 1.93965 1.92782 1.88396 1.89251 1.87570 2.10523 2.07995 2.09800 2.11387 2.06176 2.10756 2.08579 2.08817 2.10922 2.07857 2.09616 2.10845 -1.27833 1.07608 2.15047 -1.77830 2.79557 -1.28954 0.76688 -0.64350 1.55458 -2.67219 3.01180 -0.15151 0.16683 -2.99648 0.99575 -1.10810 3.13034 -1.19380 2.98552 0.94079 3.00059 0.89673 -1.14801 -1.08325 1.01680 3.09704 1.07681 -3.10632 -1.02608 -3.11752 -1.01747 1.06277 -0.88479 -3.01395 1.24109 1.20880 -0.92037 -2.94851 -3.00526 1.14876 -0.87938 0.40411 -2.73943 2.53333 -0.61021 -1.71825 1.42140 -0.03415 3.12888 3.10937 -0.01079 -3.12743 0.01251 0.01224 -3.13100 -3.11616 0.02426 0.00397 -3.13880 3.13536 -0.00676 -0.00456 3.13650 0.00159 -3.14143 -3.13879 0.00137 3.14079 0.00063 -0.00027 -3.14043 -0.00002 0.00005 -0.00007 -0.00011 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 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 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00008 0.00014 0.00000 -0.00010 -0.00001 0.00003 0.00007 0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00007 -0.00010 0.00017 -0.00026 -0.00023 0.00002 -0.00001 0.00006 -0.00005 0.00004 0.00001 -0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00008 -0.00002 0.00006 -0.00005 0.00001 -0.00005 0.00005 -0.00003 0.00007 -0.00004 -0.00004 -0.00002 0.00006 0.00003 0.00002 -0.00007 0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00004 0.00006 -0.00004 -0.00003 0.00006 -0.00004 0.00002 0.00001 0.00100 0.00050 0.00082 0.00032 0.00021 0.00029 0.00023 0.00035 0.00043 0.00037 -0.00003 -0.00009 -0.00018 -0.00024 -0.00022 -0.00017 -0.00025 -0.00032 -0.00026 -0.00034 -0.00029 -0.00023 -0.00031 0.00009 0.00016 0.00009 0.00015 0.00022 0.00015 0.00015 0.00023 0.00015 -0.00014 -0.00018 -0.00025 -0.00020 -0.00024 -0.00031 -0.00013 -0.00017 -0.00024 0.00032 0.00031 0.00039 0.00037 0.00043 0.00041 -0.00017 -0.00011 -0.00015 -0.00010 0.00008 0.00001 0.00006 -0.00001 0.00012 0.00008 0.00006 0.00002 0.00007 0.00001 0.00014 0.00007 0.00000 0.00004 0.00004 0.00008 -0.00010 -0.00014 -0.00004 -0.00008 -0.00003 0.00023 -0.00018 -0.00017 0.00008 0.00007 0.00002 0.00001 0.00006 -0.00003 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00004 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00006 -0.00001 0.00012 -0.00012 0.00025 -0.00028 -0.00036 -0.00043 0.00012 0.00004 0.00011 0.00001 -0.00013 -0.00016 -0.00003 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00009 -0.00002 -0.00002 -0.00002 0.00016 -0.00002 -0.00009 0.00004 0.00005 0.00003 0.00003 -0.00005 -0.00001 -0.00013 0.00004 0.00000 0.00004 0.00007 -0.00006 0.00005 0.00001 -0.00001 -0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00085 -0.00051 -0.00011 -0.00148 0.00037 0.00051 0.00040 0.00130 0.00144 0.00134 -0.00052 0.00015 -0.00149 -0.00083 -0.00033 -0.00029 -0.00031 -0.00049 -0.00044 -0.00046 -0.00021 -0.00016 -0.00018 -0.00087 -0.00096 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0.00011 -0.00003 0.00001 0.00002 0.00185 -0.00001 0.00071 -0.00116 0.00057 0.00080 0.00063 0.00165 0.00187 0.00171 -0.00055 0.00006 -0.00167 -0.00106 -0.00056 -0.00045 -0.00056 -0.00081 -0.00071 -0.00081 -0.00049 -0.00039 -0.00050 -0.00078 -0.00080 -0.00085 -0.00052 -0.00054 -0.00058 -0.00078 -0.00080 -0.00085 -0.00059 -0.00054 -0.00056 -0.00067 -0.00062 -0.00064 -0.00060 -0.00055 -0.00058 0.00067 0.00069 0.00064 0.00066 0.00074 0.00077 0.00044 -0.00016 0.00041 -0.00019 0.00007 0.00003 0.00009 0.00006 -0.00043 -0.00059 0.00017 0.00001 -0.00012 0.00003 -0.00009 0.00006 -0.00006 -0.00009 0.00011 0.00008 0.00010 0.00013 -0.00004 -0.00001 3.72779 2.66613 2.81072 2.67422 1.93567 1.94177 2.92392 2.93077 2.09635 2.91683 2.09043 2.08963 2.87877 2.08946 2.09632 2.70887 2.67129 2.68884 2.08620 2.09080 2.08932 2.65899 2.07028 2.66186 2.06443 2.66251 2.06721 2.06543 2.05999 2.12031 1.98255 2.00734 1.99970 1.90347 1.95757 1.85051 1.97225 1.88744 1.88726 1.94193 1.89385 1.90544 1.91120 1.92973 1.88031 1.93957 1.91928 1.91351 1.91915 1.91971 1.85060 2.10594 2.09756 2.07968 2.10035 2.10288 2.07977 1.94203 1.93954 1.92779 1.88399 1.89258 1.87573 2.10515 2.08001 2.09802 2.11384 2.06167 2.10767 2.08573 2.08813 2.10933 2.07854 2.09618 2.10847 -1.27648 1.07607 2.15117 -1.77946 2.79614 -1.28874 0.76751 -0.64185 1.55645 -2.67048 3.01125 -0.15145 0.16517 -2.99754 0.99520 -1.10856 3.12978 -1.19461 2.98482 0.93998 3.00009 0.89633 -1.14851 -1.08403 1.01600 3.09619 1.07630 -3.10686 -1.02667 -3.11830 -1.01827 1.06192 -0.88538 -3.01449 1.24052 1.20813 -0.92099 -2.94916 -3.00586 1.14821 -0.87996 0.40478 -2.73874 2.53397 -0.60955 -1.71750 1.42217 -0.03371 3.12871 3.10979 -0.01097 -3.12736 0.01255 0.01233 -3.13094 -3.11659 0.02367 0.00414 -3.13879 3.13524 -0.00673 -0.00465 3.13656 0.00153 -3.14151 -3.13868 0.00146 3.14089 0.00077 -0.00032 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000016 0.004431 0.001000 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.644008e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 11 11 12 13 12 3 4 8 24 25 5 9 14 6 15 16 7 17 18 8 10 11 19 20 21 12 22 13 23 13 26 1.9726 1.4107 1.4875 1.4153 1.0243 1.0275 1.5472 1.5509 1.1093 1.5435 1.1062 1.1058 1.5234 1.1057 1.1093 1.4334 1.4136 1.4229 1.104 1.1064 1.1056 1.4071 1.0956 1.4086 1.0924 1.409 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 2 2 24 2 2 2 5 5 9 4 4 4 6 6 15 5 5 5 7 7 17 6 6 8 2 2 7 4 4 4 19 19 20 7 7 12 8 8 13 1 1 10 11 11 12 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 8 8 24 25 25 5 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 10 10 7 11 11 19 20 21 20 21 21 12 22 22 13 23 23 10 13 13 12 26 26 118.3368 118.0404 121.4599 113.6229 115.0459 114.598 109.0543 112.1551 106.0231 112.9986 108.1495 108.1439 111.266 108.5107 109.172 109.5069 110.5653 107.7292 111.135 109.9643 109.6397 109.9597 109.9851 106.0295 120.6688 120.1751 119.156 120.3418 120.4854 119.1613 111.2691 111.1336 110.4561 107.9429 108.4331 107.4695 120.6211 119.1725 120.2064 121.1157 118.1299 120.7543 119.5071 119.6436 120.8493 119.0932 120.1013 120.8055 -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|-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 4 4 8 8 3 3 3 8 8 8 3 3 4 4 2 2 2 9 9 9 14 14 14 2 2 2 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 5 5 17 17 18 18 6 6 10 10 6 6 8 8 2 2 7 7 7 7 22 22 8 8 23 23 1 1 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 4 4 4 4 4 4 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 24 25 24 25 5 9 14 5 9 14 7 11 7 11 6 15 16 6 15 16 6 15 16 19 20 21 19 20 21 19 20 21 7 17 18 7 17 18 7 17 18 8 10 8 10 8 10 2 11 2 11 12 22 12 22 13 23 13 23 1 13 1 13 12 26 12 26 11 26 11 -73.2432 61.6549 123.2126 -101.8893 160.1745 -73.885 43.9388 -36.8697 89.0708 -153.1053 172.5634 -8.681 9.5589 -171.6854 57.0525 -63.4897 179.3554 -68.3998 171.0579 53.903 171.9209 51.3787 -65.7762 -62.0658 58.2582 177.4472 61.6969 -177.9791 -58.7902 -178.6207 -58.2967 60.8922 -50.6947 -172.6869 71.109 69.259 -52.7332 -168.9373 -172.1886 65.8192 -50.3849 23.154 -156.9575 145.1489 -34.9626 -98.4482 81.4403 -1.9564 179.2715 178.154 -0.618 -179.1886 0.7169 0.7015 -179.3929 -178.5427 1.3899 0.2275 -179.8399 179.643 -0.3872 -0.2615 179.7083 0.0912 -179.9904 -179.8396 0.0788 179.9541 0.0363 -0.0157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.0243999999999 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.144191 0.000000 6.850713 1.430117 0.000000 6.973999 1.510179 2.478152 0.000000 6.652218 2.452389 3.769905 1.539225 0.000000 5.351106 2.939925 4.305108 2.539319 1.530442 0.000000 4.181411 2.476798 3.689381 2.875881 2.521731 1.503226 0.000000 4.707183 1.442867 2.386836 2.503123 2.873909 2.556657 1.419128 0.000000 7.267534 2.548243 3.062144 1.532455 2.551321 3.077366 3.436615 3.181850 0.000000 2.865946 3.750847 4.813473 4.270880 3.802643 2.496648 1.400699 2.435006 4.679138 0.000000 4.171417 2.475838 2.757109 3.789063 4.277054 3.837953 2.443619 1.410651 4.315213 2.800555 0.000000 1.914327 4.230626 4.981177 5.105353 4.927138 3.783039 2.418923 2.792859 5.488098 1.393922 2.404614 0.000000 2.868728 3.752334 4.146153 4.929725 5.134058 4.322345 2.819755 2.437169 5.353954 2.432819 1.393725 1.395381 0.000000 7.993338 2.116755 2.687404 1.123201 2.174201 3.497206 3.911990 3.406318 2.173211 5.312153 4.583639 6.106221 5.821576 0.000000 6.837138 2.671307 3.984452 2.171331 1.110737 2.170354 2.910647 3.154698 3.498867 4.098487 4.451663 5.142119 5.302599 2.456735 0.000000 7.516214 3.423771 4.622257 2.180015 1.105364 2.178377 3.465399 3.929034 2.795643 4.652586 5.339279 5.870551 6.170926 2.513538 1.772126 0.000000 5.359238 3.839962 5.251095 3.484744 2.167914 1.110303 2.154314 3.374744 4.132001 2.685430 4.537902 4.041939 4.810324 4.311249 2.412754 2.580439 0.000000 5.591846 3.571426 4.792994 2.939111 2.179342 1.111308 2.139505 3.173674 2.904719 2.881893 4.381069 4.161379 4.783786 3.932805 3.078572 2.434547 1.770073 0.000000 6.448872 2.785411 3.361387 2.189966 2.889616 2.831259 2.964261 2.893217 1.098696 4.006682 3.907027 4.769141 4.743744 3.100409 3.898398 3.262345 3.910166 2.441843 0.000000 7.879898 2.896136 2.871363 2.197035 3.510326 4.109990 4.251726 3.692336 1.094236 5.464311 4.597744 6.086719 5.734533 2.480541 4.338723 3.763327 5.183631 3.959067 1.765713 0.000000 7.968576 3.491851 4.090125 2.182276 2.749102 3.359650 4.099325 4.113532 1.096069 5.298655 5.326420 6.263025 6.290689 2.578302 3.755236 2.541628 4.280503 2.980262 1.763588 1.762018 0.000000 2.970751 4.631687 5.790010 4.906114 4.157132 2.686359 2.160674 3.425168 5.243467 1.090826 3.891350 2.160898 3.418883 5.946359 4.464546 4.827787 2.507634 2.891957 4.546390 6.130593 5.683554 0.000000 5.022551 2.701771 2.407907 4.137864 4.905344 4.724035 3.434965 2.171482 4.652022 3.893599 1.093056 3.395532 2.153972 4.741040 5.025649 5.955423 5.484307 5.265524 4.387987 4.694674 5.726403 4.984383 0.000000 7.615915 1.990373 1.025626 2.873720 4.116693 4.899337 4.409316 3.147548 3.686863 5.570262 3.504330 5.752329 4.888507 2.691931 4.114459 4.909271 5.760943 5.493261 4.188637 3.443664 4.605058 6.529028 3.038291 0.000000 7.371779 2.058036 1.024436 2.578449 4.052559 4.618951 4.156165 2.982967 2.651364 5.300462 3.407605 5.523942 4.738034 2.738251 4.477849 4.743874 5.655434 4.891796 3.010067 2.138559 3.651955 6.230378 3.076254 1.654014 0.000000 2.985804 4.627728 4.778905 5.896206 6.193213 5.412706 3.910183 3.423671 6.280681 3.422378 2.155934 2.168252 1.090428 6.733625 6.322776 7.240571 5.878453 5.850517 5.663217 6.547945 7.255482 4.320614 2.476768 5.466559 5.358545 0.000000 1.4891542 0.2727047 0.2426163 -9.90785 -9.90360 -9.90339 -9.90038 -9.89982 -9.89661 -9.89133 -0.91340 -0.79849 -0.77003 -0.73837 -0.71260 -0.69001 -0.66046 -0.63401 -0.58415 -0.55852 -0.54498 -0.48621 -0.47465 -0.45830 -0.44744 -0.43218 -0.41015 -0.39936 -0.38969 -0.37720 -0.37475 -0.36136 -0.34603 -0.34555 -0.33582 -0.31657 -0.30268 -0.29464 -0.29276 -0.27636 -0.24141 -0.23008 -0.21766 -0.21002 -0.16730 -0.03262 -0.02089 -0.01739 0.04797 0.05120 0.05936 0.06401 0.07637 0.08722 0.09561 0.10342 0.11087 0.11612 0.12751 0.14390 0.14493 0.15020 0.16145 0.16325 0.16604 0.17944 0.18680 0.19827 0.20194 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0.04949 0.03706 -0.01750 0.00674 0.01169 -0.06448 -0.00645 -0.03682 -0.05965 -0.02504 0.02311 -0.02096 0.00662 -0.03748 -0.02034 0.05940 -0.05805 -0.00253 0.03261 -0.01591 0.05425 -0.02305 -0.04065 0.07613 0.08191 -0.12100 -0.00199 -0.00278 -0.00774 -0.02694 -0.03091 0.02165 -0.00038 0.01538 0.02210 -0.02271 -0.18849 0.19146 0.16390 -0.18038 -0.26636 -0.12713 -0.09603 -0.01337 0.03235 -0.03080 0.08055 0.03488 0.16012 0.36628 1.05047 -0.38169 0.21120 -0.23145 0.65361 -0.60055 0.14075 -0.13873 0.08849 0.02043 -0.00512 0.00987 0.00392 0.00423 -0.00015 0.00220 0.00274 0.00530 0.01715 0.00171 0.00005 0.00083 0.00008 0.00072 0.00305 -0.00066 -0.00096 0.00053 -0.00022 -0.00055 0.00169 0.00047 0.00185 -0.00610 -0.00471 -0.00349 -0.00608 0.00301 -0.00065 0.00983 -0.00211 -0.01269 0.00180 0.00193 0.01411 -0.03175 0.01624 0.02112 0.00496 0.00865 0.05035 -0.05739 -0.01597 0.05474 -0.05404 0.11180 -0.10940 -0.01020 0.00712 0.03542 -0.10080 0.06327 -0.01994 0.02723 0.00005 0.00089 -0.03709 0.01052 0.00588 -0.03123 -0.15150 0.09608 0.23864 0.02196 0.10343 0.07376 -0.04312 -0.05645 0.12991 0.20951 -0.04127 -0.25054 -0.25899 -0.41061 -0.01394 -0.02021 -0.39132 0.15271 -0.17928 -0.40932 0.22856 -0.25660 -0.38383 -0.07530 -0.73936 -0.73093 0.00219 -0.51321 -0.56678 0.71904 0.07309 0.38618 0.74811 -0.42882 -0.40399 -1.45587 -1.36154 0.43254 -0.09270 -0.47268 0.00669 0.72250 -1.23773 -0.64965 -1.16161 -1.46838 -0.20602 0.31374 0.04052 -0.02615 -0.50456 -0.21510 0.13342 -0.81046 -0.13485 0.54573 -0.53828 0.91106 0.08434 0.59640 0.37442 2.42774 -1.30526 1.97503 0.92975 -0.72393 -0.14743 -0.72650 -0.96799 0.58399 0.36242 0.41530 -0.31562 0.05991 -0.25478 -0.88498 0.65964 1.01543 1.12824 1.39456 -0.02264 0.59454 0.38358 0.00528 0.07708 -0.43591 -0.34207 -3.22824 1.07758 -0.89861 0.66445 -2.12618 2.03774 -0.65055 -0.00358 -0.85226 -0.08592 0.03334 -0.13434 -0.06395 -0.04374 -0.01048 -0.03238 -0.06354 -0.04399 -0.06103 -0.00495 -0.06091 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21147 0.78768 0.97344 1.35119 1.35081 0.19690 0.52353 0.55396 0.01081 0.03187 0.02320 1.15939 0.83079 0.83223 0.78975 0.92556 0.84627 1.22424 0.06176 0.05379 0.43008 1.15946 0.83091 0.85346 0.79764 1.14658 0.91936 0.96230 0.45074 0.25195 0.17677 1.17441 0.81410 0.73303 0.57341 0.85476 0.83609 0.88088 0.12222 0.07896 0.06200 1.17426 0.81419 0.72199 0.63973 0.88260 0.87670 0.91196 0.12376 0.09776 0.19967 1.17421 0.81419 0.72103 0.65034 0.87745 0.89530 0.92033 0.10687 0.17054 0.21754 1.17430 0.81394 0.75236 0.35457 0.91668 0.89832 0.80267 -0.12380 -0.15871 0.22115 1.17438 0.81382 0.76375 0.36744 0.83773 0.94262 0.79947 -0.04948 -0.02348 0.19503 1.17419 0.81432 0.72417 0.68779 0.93426 0.92180 0.87677 0.24175 0.22637 0.13030 1.17432 0.81396 0.74939 0.54636 0.91651 0.93793 0.78899 -0.01849 0.20017 0.22892 1.17432 0.81403 0.75123 0.53214 0.90867 0.95068 0.78004 -0.01734 0.20587 0.24480 1.17443 0.81399 0.74313 0.66631 0.77400 0.94803 0.84873 -0.04459 0.05901 0.27460 1.17435 0.81406 0.75362 0.51245 0.93450 0.91959 0.77904 0.03377 0.02607 0.22714 0.51259 0.26625 0.51114 0.25640 0.51390 0.28039 0.51127 0.25794 0.51163 0.25831 0.51184 0.23632 0.51698 0.27422 0.51163 0.25560 0.51595 0.23313 0.50854 0.20525 0.50465 0.20629 0.50632 0.22167 0.51519 0.23920 5.5814 -0.3445 -0.3367 5.6021 -86.1022 -80.5714 -89.3509 1.1021 -1.2731 -0.3027 -0.7607 4.7701 -4.0094 1.1021 -1.2731 -0.3027 163.5261 17.4841 14.7509 38.9912 25.9661 5.1420 41.8174 5.8374 7.2372 1.2044 -3412.5903 -852.1059 -275.8232 -13.3024 -50.7513 -31.6595 6.3074 -55.6331 -0.8700 -647.2806 -624.2937 -187.9723 4.3019 -14.4690 -7.6508 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 0 228.0243999999999 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.216619 0.000000 6.990543 1.410661 0.000000 7.113601 1.487467 2.488867 0.000000 6.727943 2.471668 3.766146 1.547225 0.000000 5.467821 2.927087 4.329716 2.551212 1.543509 0.000000 4.266835 2.471317 3.740248 2.923341 2.529579 1.523386 0.000000 4.801628 1.415281 2.422819 2.532385 2.868953 2.569655 1.433438 0.000000 7.657201 2.521450 3.183204 1.550880 2.583446 3.155239 3.640786 3.371332 0.000000 2.933493 3.752196 4.876076 4.335910 3.819790 2.546340 1.413607 2.455083 4.944752 0.000000 4.254067 2.463899 2.806573 3.831497 4.275097 3.866359 2.463120 1.422866 4.558074 2.815497 0.000000 1.972631 4.244032 5.060464 5.184861 4.949562 3.844043 2.450405 2.829011 5.800987 1.407089 2.428864 0.000000 2.936978 3.756645 4.214140 4.995897 5.145789 4.372924 2.849633 2.465803 5.653266 2.449145 1.408604 1.408969 0.000000 8.043442 2.086642 2.615237 1.109321 2.166515 3.492549 3.900929 3.361959 2.169636 5.307080 4.535689 6.098642 5.792160 0.000000 6.788804 2.728391 3.927047 2.168963 1.106216 2.178633 2.849417 3.082993 3.516956 4.019017 4.357515 5.050139 5.201594 2.422112 0.000000 7.619223 3.427110 4.616900 2.177246 1.105785 2.191868 3.487440 3.934315 2.775579 4.693670 5.351979 5.917821 6.203917 2.527405 1.786470 0.000000 5.439307 3.890968 5.300519 3.506133 2.184131 1.105703 2.166393 3.410385 4.176635 2.703900 4.583120 4.082601 4.860853 4.319198 2.470019 2.569848 0.000000 5.800076 3.439645 4.754723 2.886738 2.182662 1.109326 2.169439 3.149761 2.905784 3.004854 4.393297 4.283697 4.858514 3.895166 3.088988 2.469028 1.769345 0.000000 6.978232 2.817810 3.620374 2.205944 2.868776 2.858074 3.239666 3.208736 1.103991 4.369915 4.325927 5.230573 5.224688 3.100543 3.895322 3.144472 3.887252 2.325456 0.000000 8.187346 2.787615 2.929918 2.206059 3.543410 4.148467 4.373897 3.788754 1.106411 5.646825 4.746669 6.310195 5.940116 2.510174 4.352113 3.790870 5.207425 3.922163 1.787605 0.000000 8.488724 3.473256 4.150844 2.196852 2.834307 3.563911 4.398360 4.337686 1.105622 5.687164 5.599352 6.680763 6.656282 2.516504 3.790771 2.573410 4.431165 3.194958 1.792510 1.783534 0.000000 3.029355 4.636397 5.853638 4.971413 4.178668 2.737208 2.169865 3.446470 5.496341 1.095557 3.911041 2.175154 3.440450 5.952399 4.397964 4.875436 2.505652 3.057176 4.855437 6.313585 6.088234 0.000000 5.116722 2.668382 2.422381 4.144840 4.878838 4.731292 3.443472 2.164186 4.841142 3.907768 1.092445 3.426912 2.179765 4.657001 4.917894 5.938237 5.520122 5.237643 4.763142 4.794445 5.916891 5.003310 0.000000 7.677167 2.048680 1.024274 2.876230 4.083419 4.896063 4.417099 3.147622 3.774902 5.572345 3.502121 5.761775 4.890214 2.609523 4.024043 4.871847 5.783435 5.437335 4.400268 3.507678 4.597541 6.531351 3.018695 0.000000 7.482975 2.067101 1.027485 2.816802 4.264122 4.783719 4.277921 3.034949 2.987570 5.404455 3.373765 5.583728 4.729713 2.961390 4.628159 4.990133 5.833241 4.990891 3.402582 2.410988 3.955918 6.360639 2.935804 1.726559 0.000000 3.045103 4.635799 4.848341 5.963556 6.204772 5.466838 3.943558 3.454710 6.590695 3.442699 2.174044 2.181869 1.093927 6.699976 6.216280 7.273626 5.934308 5.930454 6.168117 6.766001 7.627905 4.346825 2.515883 5.468621 5.312949 0.000000 1.5010520 0.2598804 0.2313319 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= 156 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5176 LenP2D= 18018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 5.64D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 156 156 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -510.795417677521 -510.863120699876 -0.067703022355 -511.024388988745 -0.161268288869 -511.021681765679 0.002707223066 -511.033218066387 -0.011536300709 -511.033910058091 -0.000691991704 -511.033945876954 -0.000035818863 -511.033948944498 -0.000003067544 -511.033949087037 -0.000000142539 -511.033949099302 -0.000000012265 -511.033949102086 -0.000000002784 -511.033949102376 -0.000000000291 -511.033949102393 -0.000000000016 -511.033949102392 0.000000000000 -511.033949102 14 4.999455098102e+02 -2.724269747355e+03 9.424393361721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.19589257e+00 -1.35522184e-01 -1.32461656e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020548820 -0.004509893 -0.002361828 -0.006726611 -0.010000571 -0.018022671 0.011433159 0.008582367 0.013523079 0.004096210 0.002852112 0.015784454 0.005548237 -0.003247637 0.009047817 0.002573366 -0.011696576 -0.001328161 0.000653415 -0.000829145 0.000367399 0.011467733 0.000220448 0.009502639 -0.004099520 -0.000397179 -0.005672449 -0.001855394 -0.002344501 -0.000836163 0.005298698 0.009767251 0.000689006 0.000359617 -0.001135017 0.000028368 -0.005155245 0.006959854 -0.001453730 -0.007927329 -0.001664879 -0.002990232 -0.000049700 0.002062081 -0.002940981 0.000845459 0.000043222 -0.001423837 0.000559721 0.001603408 -0.001789719 0.000831408 -0.000180498 0.001000235 -0.004287163 -0.000233569 -0.001147412 0.004123433 0.006330903 -0.002862566 0.004780254 -0.003967932 0.000829335 -0.000599919 -0.002909853 -0.000112432 0.002743813 -0.001913828 0.000158423 -0.000798286 0.006187428 0.004336366 -0.001320395 -0.000928378 -0.012097777 -0.001946141 0.001350383 -0.000227162 0.020548820 0.005977589 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -511.041782324041 -511.041825646505 -0.000043322464 -511.041825585800 0.000000060705 -511.041825938329 -0.000000352529 -511.041825995128 -0.000000056799 -511.041826008045 -0.000000012917 -511.041826008297 -0.000000000252 -511.041826008333 -0.000000000035 -511.041826008328 0.000000000005 -511.041826008 9 4.995595632167e+02 -2.707869624690e+03 9.344898705981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.039674 -14.019030 -9.947700 -9.940241 -9.938095 -9.908935 -9.905639 -9.904800 -9.902407 -9.902323 -9.897090 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03967 -14.01903 -9.94770 -9.94024 -9.93809 -9.90893 -9.90564 -9.90480 -9.90241 -9.90232 -9.89709 -9.89194 -0.91416 -0.79060 -0.76388 -0.73140 -0.71023 -0.68660 -0.65709 -0.62961 -0.58299 -0.55999 -0.54387 -0.48820 -0.47782 -0.47151 -0.44870 -0.42851 -0.41197 -0.39573 -0.38963 -0.37396 -0.36947 -0.35816 -0.34697 -0.34434 -0.33224 -0.31371 -0.30228 -0.29278 -0.29234 -0.27482 -0.23854 -0.22860 -0.21473 -0.21026 -0.16120 -0.03232 -0.03019 -0.01664 0.04357 0.05275 0.06131 0.06350 0.07580 0.08538 0.09735 0.10283 0.11165 0.11509 0.13105 0.14322 0.14751 0.14952 0.15929 0.16452 0.16795 0.17772 0.18424 0.19586 0.20091 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6PY 6PZ 3 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.21275 0.78224 0.95839 1.34840 1.35528 0.20666 0.53380 0.56648 0.01051 0.03326 0.02522 1.15911 0.83118 0.80908 0.72673 0.94099 0.85724 1.26914 0.06634 0.06655 0.43857 1.15925 0.83127 0.83120 0.75615 1.18923 0.91716 0.96810 0.48435 0.24337 0.19304 1.17441 0.81412 0.73364 0.56548 0.84802 0.83549 0.88899 0.09646 0.07019 0.06875 1.17427 0.81422 0.72237 0.64172 0.88247 0.87628 0.90677 0.11632 0.11246 0.18211 1.17424 0.81420 0.72077 0.65899 0.87122 0.89276 0.91771 0.11942 0.17298 0.21226 1.17433 0.81400 0.74949 0.37522 0.90734 0.88468 0.80878 -0.12241 -0.17510 0.22786 1.17439 0.81389 0.76352 0.36076 0.83262 0.94358 0.79687 -0.03836 -0.05915 0.20308 1.17425 0.81432 0.72508 0.68822 0.92100 0.91471 0.87197 0.23246 0.22232 0.13897 1.17436 0.81399 0.74982 0.56263 0.90992 0.93458 0.78200 -0.01567 0.20111 0.23599 1.17432 0.81407 0.74898 0.53485 0.90202 0.94013 0.78895 0.01074 0.18975 0.26049 1.17449 0.81403 0.74243 0.66777 0.74566 0.93576 0.85319 -0.01787 0.04765 0.27815 1.17439 0.81409 0.75414 0.52729 0.92789 0.91566 0.77179 0.02383 0.03442 0.23249 0.51764 0.26456 0.51309 0.25741 0.51314 0.28361 0.51299 0.25465 0.51181 0.26292 0.51057 0.24980 0.51118 0.28421 0.50912 0.27089 0.51369 0.24064 0.50908 0.21147 0.49848 0.20672 0.49824 0.21656 0.51338 0.24508 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 Br N N C C C C C C C C C C H H H H H H H H H H H H H -0.032994 -0.164932 -0.573118 -0.095549 -0.428987 -0.554542 0.355803 0.208799 -0.703291 -0.348723 -0.364294 -0.241269 -0.175985 0.217806 0.229501 0.203248 0.232364 0.225265 0.239636 0.204612 0.219990 0.245668 0.279446 0.294801 0.285199 0.241548 0.00000 2.42387072e+00 6.49233005e-02 -3.68025701e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1609 0.1650 -0.0935 6.1638 -88.7757 -79.3068 -88.9103 1.7691 -0.0975 -0.3849 -3.1114 6.3575 -3.2460 1.7691 -0.0975 -0.3849 178.4974 22.5333 9.6242 44.7529 25.4545 4.8272 47.4396 7.9547 3.5314 0.6219 -3670.2374 -845.1102 -253.8433 -13.2241 22.8203 -11.5158 0.2180 18.4032 1.6213 -682.4551 -659.6035 -184.8173 4.1776 5.1096 0.7717 0 -511.041826 7.918E-9 3.682E-5 -2.3132703,4.726616,-2.4133457,1.3153093,-0.0724875,-0.2861998 C01 [X(C10H13Br1N2)] 2.4238707 0.0649233 -0.0368026 @ 0.000018632 -0.000012900 -0.000005282 -0.000013507 -0.000154190 -0.000041943 -0.000111001 0.000087554 -0.000007885 -0.000097447 0.000091787 0.000010918 0.000004495 -0.000013583 0.000003422 0.000006677 0.000017940 -0.000003968 -0.000039157 -0.000011429 -0.000007843 0.000120524 0.000067798 0.000052980 0.000035219 -0.000021457 -0.000033347 0.000001256 -0.000023146 -0.000006163 -0.000062290 -0.000014031 -0.000025526 0.000044604 0.000012694 0.000014529 -0.000001782 -0.000029677 -0.000013145 0.000025907 -0.000003336 0.000001869 0.000002241 0.000013671 0.000006349 0.000002443 0.000006383 0.000009608 0.000006209 0.000001355 0.000016200 0.000011620 -0.000012993 0.000013867 0.000012168 0.000003192 0.000014984 -0.000019522 0.000001968 0.000014988 -0.000006102 0.000016981 0.000005380 0.000006727 0.000003001 0.000011457 0.000003664 0.000000632 0.000003125 0.000022419 -0.000006921 -0.000010868 0.000027474 -0.000006169 -0.000023016 -0.000001472 -0.000015125 -0.000000687 228.0243999999999 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264811 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.0243999999999 0 1 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17540.inp" -scrdir="/scratch/" chk=000264811-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 000264811 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 79 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000317 0.000074 0.034566 0.010137 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.280990e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 762.7783735840 157 359 157 47 47 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 26 26 26 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 0 228.0243999999999 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.216620 0.000000 6.990544 1.410660 0.000000 7.113601 1.487467 2.488868 0.000000 6.727944 2.471668 3.766146 1.547225 0.000000 5.467821 2.927088 4.329716 2.551212 1.543509 0.000000 4.266835 2.471317 3.740248 2.923341 2.529579 1.523386 0.000000 4.801628 1.415281 2.422819 2.532385 2.868953 2.569656 1.433438 0.000000 7.657202 2.521449 3.183204 1.550879 2.583446 3.155240 3.640786 3.371332 0.000000 2.933494 3.752196 4.876076 4.335909 3.819789 2.546339 1.413607 2.455083 4.944752 0.000000 4.254067 2.463899 2.806572 3.831496 4.275097 3.866358 2.463119 1.422866 4.558073 2.815496 0.000000 1.972631 4.244033 5.060464 5.184862 4.949562 3.844044 2.450405 2.829012 5.800987 1.407089 2.428864 0.000000 2.936979 3.756645 4.214140 4.995897 5.145789 4.372924 2.849632 2.465803 5.653266 2.449145 1.408604 1.408968 0.000000 8.043443 2.086642 2.615237 1.109322 2.166516 3.492550 3.900930 3.361959 2.169635 5.307080 4.535689 6.098643 5.792160 0.000000 6.788804 2.728391 3.927047 2.168963 1.106217 2.178634 2.849417 3.082992 3.516956 4.019017 4.357514 5.050139 5.201593 2.422113 0.000000 7.619223 3.427110 4.616900 2.177245 1.105785 2.191868 3.487440 3.934315 2.775579 4.693669 5.351978 5.917821 6.203917 2.527405 1.786470 0.000000 5.439307 3.890968 5.300520 3.506133 2.184131 1.105703 2.166394 3.410386 4.176635 2.703899 4.583120 4.082601 4.860852 4.319199 2.470019 2.569848 0.000000 5.800076 3.439646 4.754723 2.886737 2.182661 1.109325 2.169438 3.149761 2.905784 3.004853 4.393297 4.283697 4.858513 3.895166 3.088988 2.469028 1.769345 0.000000 6.978232 2.817810 3.620374 2.205944 2.868776 2.858075 3.239666 3.208736 1.103991 4.369915 4.325926 5.230574 5.224687 3.100544 3.895322 3.144472 3.887252 2.325457 0.000000 8.187346 2.787615 2.929919 2.206059 3.543410 4.148468 4.373897 3.788754 1.106411 5.646825 4.746669 6.310196 5.940116 2.510174 4.352114 3.790870 5.207426 3.922164 1.787605 0.000000 8.488724 3.473256 4.150845 2.196852 2.834307 3.563912 4.398359 4.337686 1.105622 5.687163 5.599351 6.680763 6.656281 2.516504 3.790771 2.573411 4.431165 3.194958 1.792510 1.783534 0.000000 3.029355 4.636398 5.853638 4.971413 4.178668 2.737208 2.169866 3.446470 5.496341 1.095557 3.911042 2.175154 3.440450 5.952400 4.397964 4.875437 2.505652 3.057176 4.855438 6.313586 6.088234 0.000000 5.116723 2.668383 2.422381 4.144840 4.878838 4.731292 3.443472 2.164187 4.841142 3.907768 1.092445 3.426913 2.179765 4.657001 4.917894 5.938237 5.520123 5.237643 4.763142 4.794446 5.916891 5.003310 0.000000 7.677167 2.048680 1.024274 2.876231 4.083419 4.896063 4.417098 3.147622 3.774901 5.572344 3.502120 5.761775 4.890213 2.609523 4.024043 4.871847 5.783436 5.437335 4.400267 3.507678 4.597541 6.531351 3.018694 0.000000 7.482976 2.067101 1.027486 2.816802 4.264122 4.783720 4.277920 3.034949 2.987570 5.404454 3.373764 5.583728 4.729712 2.961390 4.628158 4.990132 5.833241 4.990891 3.402581 2.410988 3.955917 6.360640 2.935804 1.726559 0.000000 3.045103 4.635799 4.848341 5.963556 6.204772 5.466838 3.943557 3.454711 6.590694 3.442699 2.174045 2.181869 1.093927 6.699977 6.216280 7.273626 5.934308 5.930453 6.168117 6.766002 7.627904 4.346825 2.515883 5.468621 5.312949 0.000000 C10H13BrN2 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 0 228.0243999999999 AuxInfo=1/0/N:9,5,6,13,11,10,4,7,12,8,1,3,2/CRV:4.3,5.3,6.3,8.3,9.3,10.3/rA:26BrNNCCCC3C3CC3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s4;s5;s6;s2s7;s4;s7;s8;s1s10;s11s12;s4;s5;s5;s6;s6;s9;s9;s9;s10;s11;s3;s3;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5010520 0.2598803 0.2313319 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= 5356 NPrTT= 26632 LenC2= 5176 LenP2D= 18018. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 5.64D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 156 156 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -510.810595715218 -510.873424122287 -0.062828407069 -511.028695641056 -0.155271518769 -511.024319907125 0.004375733931 -511.041057138133 -0.016737231008 -511.041738630956 -0.000681492823 -511.041774984065 -0.000036353109 -511.041779193490 -0.000004209425 -511.041779390055 -0.000000196565 -511.041779405349 -0.000000015294 -511.041779408735 -0.000000003385 -511.041779408974 -0.000000000240 -511.041779409011 -0.000000000036 -511.041779409017 -0.000000000006 -511.041779409 14 4.995598842818e+02 -2.707870087017e+03 9.344900497427e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 939524096 MDV= 862505998 LenX= 862505998 LenY= 862480908 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903339. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 79 vectors produced by pass 0 Test12= 6.38D-15 1.23D-09 XBig12= 3.79D+02 1.36D+01. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.38D-15 1.23D-09 XBig12= 8.30D+01 1.60D+00. 78 vectors produced by pass 2 Test12= 6.38D-15 1.23D-09 XBig12= 6.77D-01 1.56D-01. 78 vectors produced by pass 3 Test12= 6.38D-15 1.23D-09 XBig12= 5.26D-04 2.84D-03. 46 vectors produced by pass 4 Test12= 6.38D-15 1.23D-09 XBig12= 4.46D-08 2.20D-05. 4 vectors produced by pass 5 Test12= 6.38D-15 1.23D-09 XBig12= 2.62D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 6.38D-15 1.23D-09 XBig12= 1.04D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.923 -3.450 130.726 1.662 0.082 76.460 351.055 -14.233 248.654 10.423 -2.058 120.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.800S Mon Mar 5 23:23:00 2018 -14.03967 -14.01903 -9.94769 -9.94024 -9.93809 -9.90893 -9.90563 -9.90479 -9.90240 -9.90232 -9.89709 -9.89194 -0.91416 -0.79060 -0.76387 -0.73140 -0.71023 -0.68660 -0.65709 -0.62961 -0.58299 -0.55998 -0.54386 -0.48820 -0.47782 -0.47151 -0.44870 -0.42850 -0.41196 -0.39573 -0.38963 -0.37396 -0.36947 -0.35816 -0.34697 -0.34434 -0.33223 -0.31372 -0.30228 -0.29278 -0.29233 -0.27483 -0.23855 -0.22860 -0.21473 -0.21026 -0.16121 -0.03232 -0.03019 -0.01664 0.04358 0.05277 0.06134 0.06351 0.07582 0.08539 0.09735 0.10284 0.11165 0.11509 0.13105 0.14323 0.14751 0.14952 0.15929 0.16452 0.16794 0.17773 0.18424 0.19587 0.20091 0.20355 0.21158 0.22338 0.24235 0.25185 0.26569 0.28160 0.28387 0.30105 0.30585 0.31162 0.32953 0.34544 0.34900 0.35905 0.36283 0.36602 0.37251 0.38105 0.38706 0.39367 0.41098 0.42138 0.42543 0.43585 0.43846 0.44205 0.44956 0.45637 0.46514 0.47320 0.48964 0.49851 0.53222 0.54897 0.57175 0.57460 0.59317 0.62219 0.62869 0.64048 0.64896 0.71574 0.73543 0.78078 0.78533 0.80080 0.86221 0.87458 0.91391 0.92382 0.93272 0.95241 0.97420 0.98185 1.00040 1.01844 1.03577 1.05956 1.08428 1.10429 1.12065 1.12741 1.16844 1.18925 1.20165 1.23995 1.29720 1.33343 1.38404 1.42795 1.44251 1.53815 7.54922 22.30749 22.50303 22.55445 22.59241 22.62007 22.62938 22.67409 22.68894 22.71876 22.79482 31.42989 31.54261 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 Br N N C C C C C C C C C C H H H H H H H H H H H H H -0.033000 -0.164897 -0.573109 -0.095237 -0.429130 -0.554651 0.356099 0.208543 -0.703411 -0.348692 -0.364281 -0.241307 -0.175964 0.217749 0.229516 0.203269 0.232368 0.225275 0.239637 0.204611 0.219993 0.245645 0.279443 0.294795 0.285196 0.241539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br N N C C C C C C C C C C -0.033000 -0.164897 0.006882 0.122513 0.003656 -0.097009 0.356099 0.208543 -0.039170 -0.103047 -0.084838 -0.241307 0.065575 0.00000 -2.42392551e+00 -5.87958814e-02 3.79998691e-02 2.09923347e+02 -3.44991925e+00 1.30725721e+02 1.66232903e+00 8.22050190e-02 7.64599309e+01 -12.9593 -7.1397 -0.0007 -0.0005 -0.0005 4.2738 38.5565 84.5217 128.4001 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.1878 84.5214 128.3958 135.9748 159.7246 196.4916 227.9629 255.1384 294.8352 338.0258 346.2917 359.7404 413.6552 421.3569 446.0900 469.4240 525.8928 528.1211 547.9719 568.8333 646.8861 689.7013 716.6317 809.6658 827.0814 827.9896 874.5395 892.7400 924.8142 961.5313 969.9502 996.8466 1041.6638 1070.8249 1091.6897 1111.6095 1142.5867 1177.3082 1185.8723 1210.7130 1215.8882 1230.4550 1258.1114 1291.1386 1309.7680 1336.5831 1351.2130 1373.5847 1375.5575 1380.9136 1408.5371 1456.6371 1463.9042 1470.4435 1476.7094 1483.0162 1570.7934 1598.6518 1658.7458 2966.6432 2975.3775 2979.3826 3002.2261 3033.6718 3060.6059 3067.9313 3088.5382 3141.7399 3158.5129 3181.8319 3409.0054 3545.5845 3.3551 4.9206 3.1892 3.9880 4.4398 1.2258 6.6161 2.3747 3.2480 3.6457 1.7525 1.5959 3.2585 2.5358 2.6670 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