Gaussian 09 GINC-KIMIK2026 CBGUSER 000234389 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 280.07419999999985 0 1 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25073.inp" -scrdir="/scratch/" chk=000234389.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 000234389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 15 10 11 14 7 13 8 13 14 9 10 11 8 9 12 16 12 17 18 19 20 21 15 22 23 24 1.9095 1.8227 1.8143 1.3861 1.4676 1.3872 1.4664 1.1953 1.4269 1.3975 1.4895 1.4301 1.3724 1.3738 1.0878 1.4172 1.1093 1.117 1.0896 1.098 1.0981 1.4818 1.1022 1.1037 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 8 9 9 10 3 3 8 4 4 7 6 6 7 1 1 6 2 2 2 6 6 17 8 8 10 3 3 3 4 4 20 2 2 5 14 14 14 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 13 13 10 11 11 8 9 9 7 12 12 7 16 16 6 12 12 6 17 18 17 18 18 10 19 19 4 20 21 20 21 21 5 15 15 22 23 24 23 24 24 102.6855 106.0822 105.9961 119.9233 117.1286 122.9478 109.863 128.0172 122.1197 109.9735 128.1821 121.8443 117.0538 121.1431 121.8011 121.0746 115.7801 123.1452 107.0871 108.128 110.0176 112.4989 113.603 105.4107 115.9135 122.0922 121.9943 108.0848 107.8237 107.8284 107.8861 107.8981 117.0291 120.6719 110.5189 128.8076 112.745 111.6916 111.228 106.5962 107.2502 107.0008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 13 13 7 7 7 13 13 8 8 8 10 10 11 11 9 9 11 11 9 9 9 10 10 10 3 3 9 9 3 3 8 8 4 4 7 7 1 1 6 6 2 2 2 5 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 11 11 11 14 14 7 7 13 13 13 8 8 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 15 6 17 18 5 15 8 9 4 20 21 7 12 3 20 21 7 16 7 16 1 12 1 12 2 17 18 2 17 18 4 12 4 12 6 16 6 16 10 19 10 19 8 19 8 19 22 23 24 22 23 24 -112.4999 126.0415 11.4045 -6.8265 173.5866 -0.1411 179.998 0.2022 116.5853 -116.1974 0.1019 -179.9931 -0.1869 -116.5295 116.1674 -0.1467 -179.6362 179.6453 0.1558 -179.8929 0.0932 0.3277 -179.6861 -85.7868 32.8754 152.5364 93.9983 -147.3395 -27.6784 0.0256 -179.8866 179.8962 -0.0159 179.9563 -0.5578 0.1108 179.5967 -179.9382 0.0818 -0.0433 179.9767 179.9906 -0.0293 0.0038 179.9838 53.0576 -66.9472 173.5751 -126.4864 113.5087 -5.9689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5593 LenP2D= 18530. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.30D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00047 0.00425 0.00591 0.01416 0.01701 0.01823 0.01918 0.02030 0.02068 0.02121 0.02174 0.02262 0.02352 0.03250 0.04421 0.05049 0.06520 0.07349 0.07483 0.08621 0.09931 0.10490 0.11590 0.11838 0.14033 0.14621 0.15361 0.15848 0.15991 0.16058 0.16763 0.18220 0.20018 0.21679 0.23027 0.23992 0.24526 0.24626 0.24905 0.25091 0.25612 0.27349 0.29915 0.31770 0.32124 0.32245 0.32765 0.33293 0.33354 0.33670 0.33742 0.33867 0.34583 0.34912 0.35107 0.35320 0.39312 0.39833 0.41653 0.44373 0.45220 0.48366 0.48517 0.50662 0.65934 RFO step: Lambda=-8.60648454D-08. 1 2 3 0.00195053 0.00000283 0.00000000 0.00000726 0.00000692 0.00000692 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 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 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 3.70680 3.62158 3.52549 2.67700 2.81159 2.67217 2.81638 2.36065 2.70543 2.68500 2.84675 2.66593 2.63100 2.63647 2.06626 2.68334 2.07913 2.08792 2.06251 2.07978 2.08940 2.86583 2.08214 2.09076 2.08427 1.73633 1.83436 1.83271 2.06315 2.06580 2.15423 1.92626 2.23150 2.12490 1.93049 2.22729 2.12493 2.07012 2.09799 2.11507 2.09861 2.03314 2.15143 1.95186 1.84898 1.81484 1.94135 1.98790 1.91004 2.03180 2.12530 2.12607 1.87594 1.90321 1.90367 1.90087 1.90052 1.97703 2.14688 1.95901 2.17703 1.95903 1.89656 1.91227 1.89091 1.92123 1.88199 -2.28782 1.87755 -0.13525 -0.06273 3.05545 -0.12830 3.04819 0.20303 2.26111 -1.85487 0.12660 -3.04808 -0.20238 -2.26197 1.85757 -0.00720 3.13652 3.13815 -0.00131 -3.14077 0.00128 -0.00314 3.13891 -1.68678 0.37674 2.54509 1.45878 -2.76089 -0.59253 0.00093 -3.10985 3.11012 -0.00066 3.11016 -0.03358 0.00705 -3.13670 -3.11041 0.02685 -0.00523 3.13203 -3.13626 0.00967 0.00489 -3.13237 0.36140 -1.72954 2.50142 -2.80409 1.38816 -0.66406 0.00000 -0.00006 -0.00005 -0.00004 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00029 -0.00044 -0.00020 -0.00006 -0.00022 0.00002 0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00012 -0.00004 0.00015 0.00005 -0.00012 0.00003 0.00006 0.00030 0.00027 -0.00001 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00006 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00011 0.00000 -0.00015 -0.00005 -0.00004 0.00013 -0.00003 0.00005 -0.00002 0.00011 0.00015 0.00002 0.00007 -0.00003 -0.00030 0.00004 0.00019 -0.00024 -0.00011 0.00020 -0.00023 0.00027 -0.00019 0.00009 0.00001 0.00000 -0.00007 0.00022 0.00005 0.00251 0.00229 -0.00386 -0.00364 -0.00390 -0.00227 -0.00198 0.00377 0.00350 0.00385 0.00000 -0.00001 0.00025 0.00024 0.00002 -0.00003 -0.00025 -0.00029 -0.00097 -0.00092 -0.00083 -0.00070 -0.00066 -0.00056 -0.00016 -0.00043 0.00005 -0.00023 0.00036 0.00038 0.00012 0.00013 -0.00013 -0.00018 0.00019 0.00014 -0.00011 -0.00006 -0.00007 -0.00002 -0.00117 -0.00156 -0.00165 -0.00133 -0.00172 -0.00181 0.00003 -0.00006 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00007 0.00001 -0.00006 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00034 0.00034 0.00035 -0.00007 -0.00005 -0.00007 -0.00008 0.00009 0.00012 0.00013 0.00002 0.00000 -0.00007 -0.00011 -0.00013 -0.00006 -0.00002 -0.00007 -0.00003 0.00006 0.00008 0.00007 0.00009 -0.00024 -0.00021 -0.00025 -0.00025 -0.00022 -0.00026 0.00003 0.00005 0.00004 0.00006 0.00001 -0.00003 0.00000 -0.00005 -0.00003 -0.00001 -0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 0.00023 0.00026 0.00024 0.00025 0.00028 0.00026 0.00004 -0.00036 -0.00041 -0.00018 -0.00008 -0.00021 -0.00001 0.00002 0.00002 -0.00002 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00012 -0.00004 0.00013 0.00004 -0.00011 0.00004 0.00007 0.00029 0.00026 -0.00002 0.00003 -0.00001 0.00007 -0.00007 0.00001 0.00009 -0.00008 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00004 0.00009 0.00004 -0.00013 -0.00006 -0.00004 0.00010 -0.00002 0.00004 -0.00002 0.00022 0.00014 -0.00005 0.00005 -0.00008 -0.00026 0.00003 0.00019 -0.00023 -0.00014 0.00019 -0.00021 0.00026 -0.00018 0.00010 0.00035 0.00034 0.00027 0.00015 0.00000 0.00244 0.00221 -0.00377 -0.00351 -0.00377 -0.00225 -0.00198 0.00370 0.00339 0.00372 -0.00006 -0.00003 0.00018 0.00021 0.00008 0.00005 -0.00017 -0.00020 -0.00120 -0.00113 -0.00107 -0.00095 -0.00088 -0.00082 -0.00012 -0.00038 0.00009 -0.00016 0.00037 0.00034 0.00012 0.00009 -0.00016 -0.00019 0.00015 0.00011 -0.00012 -0.00009 -0.00009 -0.00006 -0.00094 -0.00130 -0.00141 -0.00108 -0.00144 -0.00155 3.70684 3.62123 3.52508 2.67682 2.81151 2.67196 2.81638 2.36067 2.70545 2.68499 2.84680 2.66596 2.63100 2.63647 2.06624 2.68334 2.07914 2.08793 2.06250 2.07990 2.08936 2.86596 2.08218 2.09065 2.08431 1.73640 1.83464 1.83297 2.06313 2.06583 2.15422 1.92633 2.23143 2.12490 1.93057 2.22721 2.12493 2.07012 2.09798 2.11508 2.09859 2.03313 2.15147 1.95195 1.84902 1.81471 1.94130 1.98786 1.91014 2.03178 2.12534 2.12605 1.87615 1.90335 1.90362 1.90093 1.90044 1.97677 2.14692 1.95920 2.17680 1.95889 1.89674 1.91206 1.89117 1.92104 1.88209 -2.28747 1.87790 -0.13498 -0.06259 3.05545 -0.12586 3.05040 0.19926 2.25760 -1.85865 0.12435 -3.05005 -0.19867 -2.25858 1.86129 -0.00726 3.13649 3.13833 -0.00110 -3.14069 0.00133 -0.00332 3.13871 -1.68798 0.37560 2.54402 1.45783 -2.76177 -0.59335 0.00081 -3.11022 3.11021 -0.00082 3.11054 -0.03324 0.00717 -3.13661 -3.11057 0.02666 -0.00509 3.13214 -3.13637 0.00958 0.00480 -3.13243 0.36046 -1.73084 2.50001 -2.80516 1.38672 -0.66561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.009486 0.001950 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.753862e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 10 11 11 12 13 13 14 15 15 15 10 11 14 7 13 8 13 14 9 10 11 8 9 12 16 12 17 18 19 20 21 15 22 23 24 1.9616 1.9165 1.8656 1.4166 1.4878 1.4141 1.4904 1.2492 1.4317 1.4208 1.5064 1.4107 1.3923 1.3952 1.0934 1.42 1.1002 1.1049 1.0914 1.1006 1.1057 1.5165 1.1018 1.1064 1.103 -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 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 11 7 8 9 9 10 3 3 8 4 4 7 6 6 7 1 1 6 2 2 2 6 6 17 8 8 10 3 3 3 4 4 20 2 2 5 14 14 14 22 22 23 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 13 13 10 11 11 8 9 9 7 12 12 7 16 16 6 12 12 6 17 18 17 18 18 10 19 19 4 20 21 20 21 21 5 15 15 22 23 24 23 24 24 99.4842 105.1009 105.0067 118.2098 118.3616 123.4282 110.3665 127.8555 121.7476 110.6087 127.6143 121.7496 118.6093 120.2061 121.1845 120.2415 116.4906 123.2679 111.8334 105.9388 103.9827 111.2314 113.8981 109.4372 116.4138 121.7709 121.8149 107.4832 109.0457 109.072 108.9119 108.8916 113.2755 123.0074 112.243 124.7347 112.2443 108.6647 109.5648 108.341 110.0781 107.83 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 13 13 7 7 7 13 13 8 8 8 10 10 11 11 9 9 11 11 9 9 9 10 10 10 3 3 9 9 3 3 8 8 4 4 7 7 1 1 6 6 2 2 2 5 5 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 11 11 11 14 14 7 7 13 13 13 8 8 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 15 15 15 15 15 6 17 18 5 15 8 9 4 20 21 7 12 3 20 21 7 16 7 16 1 12 1 12 2 17 18 2 17 18 4 12 4 12 6 16 6 16 10 19 10 19 8 19 8 19 22 23 24 22 23 -131.0826 107.576 -7.7494 -3.5942 175.0643 -7.3511 174.6486 11.633 129.5523 -106.2763 7.2536 -174.6419 -11.5953 -129.6012 106.4309 -0.4126 179.7096 179.8026 -0.0751 -179.9531 0.0734 -0.18 179.8465 -96.6453 21.5855 145.8232 83.5819 -158.1872 -33.9495 0.0533 -178.181 178.1967 -0.0377 178.1993 -1.9242 0.404 -179.7196 -178.2134 1.5385 -0.2998 179.4521 -179.6943 0.5539 0.2802 -179.4716 20.7065 -99.0953 143.3211 -160.6625 79.5358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.07419999999985 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0.25828 0.38353 -0.26986 -0.13088 0.07417 -0.03595 0.00443 -0.14632 0.07907 -0.07019 0.12310 0.09586 -0.40378 -0.01771 0.12446 -0.24053 -0.07043 0.06747 -0.14225 0.00174 0.13084 -0.15707 0.15892 0.01359 0.31209 -0.13866 -0.25587 -0.49798 -0.28351 -0.09111 0.60175 0.05100 -0.15790 -0.41276 -0.55250 -0.52481 0.11768 -0.00380 0.42132 0.06236 -0.11077 -0.21232 -0.05823 0.00991 0.04719 0.15747 -1.04344 -1.09362 -0.05158 -0.18528 -0.04196 0.09789 0.06841 -0.07096 0.03342 2.26170 0.31299 -0.33261 -0.38270 0.27109 -0.04967 0.62403 -0.02593 -0.14305 -0.13668 -0.19520 0.01840 0.00166 0.00957 -0.08300 -0.23443 -0.11544 -0.13273 -0.02065 -0.07442 -0.00404 -0.01293 -0.00172 -0.11704 0.04906 -0.00086 -0.00663 0.00088 -0.03060 0.00852 0.00207 -0.02470 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 1.21387 0.79572 1.18772 1.12675 1.35632 0.35079 0.32403 0.54273 0.02401 0.02240 0.02324 0.74105 1.22733 0.97775 1.00801 1.07557 0.84633 1.79674 1.80005 1.80004 0.21103 0.21056 0.21052 0.67891 0.72063 0.72236 0.52565 0.63254 0.62681 1.13234 0.85931 0.95067 0.89809 1.00013 1.16883 1.26423 0.18949 0.37463 0.41123 1.13235 0.85930 0.95112 0.89729 1.04518 1.09820 1.28896 0.24547 0.28602 0.44061 1.13246 0.85918 0.97671 0.83727 1.19127 1.09045 1.12575 0.37481 0.22615 0.31225 1.17433 0.81399 0.75139 0.32574 0.88884 0.88822 0.83080 -0.11628 -0.32319 0.06722 1.17434 0.81392 0.77430 0.28723 0.86099 0.83919 0.88225 -0.03091 0.05578 0.15360 1.17434 0.81393 0.77406 0.29896 0.78726 0.94873 0.84534 -0.00768 0.01513 0.16746 1.17427 0.81407 0.74497 0.54247 0.89006 0.92628 0.83944 0.08186 0.20374 0.24174 1.17441 0.81392 0.73362 0.76739 0.84971 0.84571 0.87089 0.09415 0.03004 0.26382 1.17421 0.81414 0.70728 0.90501 0.87380 0.94730 0.87656 0.11279 0.33150 0.19364 1.17427 0.81408 0.74706 0.51322 0.88339 0.93244 0.84146 0.01180 0.16597 0.20510 1.17459 0.81395 0.77995 0.61025 0.85297 0.70381 0.95427 0.07219 0.07209 0.18264 1.17458 0.81399 0.79847 0.40406 0.83310 0.83494 0.84099 0.12109 0.08497 0.10971 1.17415 0.81431 0.72680 0.70056 0.91651 0.94443 0.89604 0.18340 0.22438 0.14951 0.51261 0.21633 0.50696 0.20141 0.49198 0.18463 0.50870 0.21525 0.51645 0.24115 0.51644 0.24119 0.50309 0.24088 0.50145 0.23718 0.50396 0.24156 -1.4015 -2.1208 1.0193 2.7388 -89.1733 -108.0123 -99.6201 -2.9171 4.5992 1.1733 9.7619 -9.0771 -0.6849 -2.9171 4.5992 1.1733 -148.8417 -22.8204 6.2208 -46.2510 -54.1596 46.2968 -30.5943 -18.2986 6.4575 9.7671 -4022.2690 -1207.5419 -400.7342 -146.5611 189.9751 -160.4127 -2.0727 27.7656 -17.4147 -1004.6263 -789.1689 -263.6434 -46.5912 1.6839 -42.3971 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.07419999999985 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.896965 0.000000 6.129382 6.044892 0.000000 5.410097 6.695984 2.401492 0.000000 3.715300 2.753196 7.957705 8.237956 0.000000 2.945143 2.844218 3.785027 4.220174 4.208352 0.000000 4.731323 4.867291 1.416608 2.322516 6.630993 2.428350 0.000000 4.187016 5.346958 2.321213 1.414051 6.831681 2.820687 1.410749 0.000000 4.273121 3.698158 2.523065 3.641592 5.465245 1.431650 1.392264 2.448589 0.000000 1.961553 3.620884 4.172455 3.751133 4.546838 1.420843 2.770124 2.392765 2.447756 0.000000 3.268057 1.916459 5.044238 5.722776 2.984684 1.506434 3.796035 4.326824 2.523483 2.578062 0.000000 2.889425 4.863708 3.644082 2.520756 5.946195 2.499711 2.451136 1.395159 2.877474 1.419962 3.892852 0.000000 6.486509 7.028425 1.487829 1.490366 8.864686 4.679067 2.306207 2.304801 3.672107 4.637295 6.093962 3.673135 0.000000 3.918162 1.865608 7.658894 8.034173 1.249201 4.058901 6.375278 6.643706 5.212201 4.495202 2.886446 5.854306 8.572078 0.000000 4.951087 2.814661 8.779168 9.094206 2.453408 5.346041 7.532092 7.751229 6.434185 5.676740 4.292195 6.942753 9.632485 1.516533 0.000000 5.140396 3.782167 2.833890 4.491962 5.677560 2.195520 2.170360 3.442752 1.093415 3.444912 2.724096 3.970851 4.214006 5.377672 6.579745 0.000000 4.316414 2.457920 5.061553 6.149848 3.534037 2.163393 4.007628 4.821511 2.630219 3.455304 1.100229 4.644194 6.292109 3.472978 4.847860 2.395009 0.000000 2.871195 2.432456 5.882092 6.294909 2.267809 2.199694 4.577646 4.891933 3.413465 2.815870 1.104877 4.208470 6.837918 2.613440 4.118262 3.708368 1.800085 0.000000 2.987401 5.639883 4.497776 2.839528 6.463906 3.489161 3.447055 2.177431 3.968882 2.200354 4.777163 1.091436 4.221994 6.428970 7.427649 5.062245 5.608261 4.932996 0.000000 7.252777 7.955623 2.119806 2.120309 9.669771 5.472175 3.110579 3.108180 4.431701 5.430675 6.865522 4.431168 1.100573 9.463326 10.589337 4.888395 6.981157 7.556961 4.893723 0.000000 6.995282 7.279236 2.123953 2.123853 9.329354 5.230470 2.946849 2.944845 4.229011 5.189762 6.611206 4.228684 1.105662 8.902026 9.831871 4.707662 6.840820 7.428852 4.714804 1.842673 0.000000 5.561976 2.774171 8.673752 9.149873 3.326836 5.533820 7.524230 7.851084 6.440878 5.993744 4.546450 7.190837 9.556896 2.186089 1.101822 6.486733 5.000543 4.629059 7.745186 10.549458 9.652826 0.000000 4.673301 3.360457 9.016530 9.048400 2.903513 5.593394 7.727501 7.752078 6.765012 5.652202 4.757760 6.820003 9.720701 2.144269 1.106384 7.068591 5.489687 4.521625 7.154705 10.699121 9.886591 1.790332 0.000000 5.719043 3.695842 9.706287 10.076740 2.683539 6.194914 8.456862 8.710346 7.296462 6.565363 5.003659 7.879179 10.611822 2.153283 1.102950 7.374002 5.438434 4.689587 8.355876 11.540921 10.853380 1.806906 1.785461 0.000000 0.7494362 0.2305104 0.1874640 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6216 NPrTT= 30954 LenC2= 5511 LenP2D= 18104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1022.41821586022 -1022.27749665681 0.140719203416 -1022.58235543687 -0.304858780069 -1022.65065883552 -0.068303398647 -1022.67598648023 -0.025327644710 -1022.68205138356 -0.006064903333 -1022.68259988687 -0.000548503303 -1022.68263232016 -0.000032433290 -1022.68263684594 -0.000004525784 -1022.68263732659 -0.000000480644 -1022.68263742910 -0.000000102513 -1022.68263744712 -0.000000018018 -1022.68263744881 -0.000000001696 -1022.68263744913 -0.000000000322 -1022.68263744917 -0.000000000033 -1022.68263744914 0.000000000025 -1022.68263745 16 1.010791143606e+03 -4.466846148254e+03 1.400183774989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.51396885e-01 -8.34396559e-01 4.01030945e-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 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010655104 0.015633785 0.001151086 0.003563182 -0.033939500 0.013546966 -0.006072203 -0.015489440 -0.003894027 -0.009683989 0.010597288 0.007765338 0.019007352 0.073822662 -0.042299961 -0.005366391 -0.004644531 -0.012405541 -0.001502949 0.018285627 0.008354226 0.006739347 -0.017910798 -0.009490575 0.004941014 0.002135096 -0.001594440 -0.009348997 0.002035051 0.003147752 0.000729286 0.010989091 -0.026908539 0.003074151 0.007463689 0.002244298 -0.006387389 -0.002991410 0.001222161 -0.009342731 -0.054590931 0.027071637 0.020226788 0.000133779 0.020956732 0.001208782 -0.002556891 -0.001855444 -0.001700702 0.000035244 0.005917652 -0.000810056 -0.005196069 0.008473266 -0.000111881 0.001070747 0.000306127 -0.006655886 -0.002683989 0.002722948 -0.007319912 -0.001953587 0.000860661 -0.002125608 -0.002036506 -0.002646243 -0.003023164 0.000046274 -0.000539267 -0.000693148 0.001745318 -0.002106812 0.073822662 0.015357608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.70251605224 -1022.70258272221 -0.000066669964 -1022.70258229127 0.000000430942 -1022.70258309104 -0.000000799778 -1022.70258359280 -0.000000501759 -1022.70258363183 -0.000000039029 -1022.70258363563 -0.000000003798 -1022.70258363609 -0.000000000457 -1022.70258363611 -0.000000000021 -1022.70258363610 0.000000000011 -1022.70258364 10 1.009913274820e+03 -4.407231768820e+03 1.370855815423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.098058 -18.825817 -18.824409 -18.776569 -10.030193 -10.015420 -9.987878 -9.985094 -9.972638 -9.944768 -9.940129 -9.935224 -9.932464 -9.915603 -7.699186 -5.721734 -5.716867 -5.710079 -1.043331 -0.974815 -0.959950 -0.818260 -0.759824 -0.744863 -0.710863 -0.693110 -0.681344 -0.637038 -0.602571 -0.581611 -0.558066 -0.486154 -0.483162 -0.476315 -0.471528 -0.453945 -0.429040 -0.422594 -0.415735 -0.407865 -0.395059 -0.384325 -0.375408 -0.370994 -0.358918 -0.339746 -0.337494 -0.329763 -0.328997 -0.323814 -0.322687 -0.298974 -0.258672 -0.256156 -0.233264 -0.225836 -0.222384 -0.195859 -0.068738 -0.059838 -0.054463 -0.051230 -0.004301 0.014621 0.026786 0.035124 0.044285 0.051750 0.058227 0.069765 0.086304 0.094017 0.112077 0.125045 0.126796 0.138499 0.147677 0.156099 0.159906 0.167477 0.172454 0.174433 0.185974 0.198327 0.224502 0.229860 0.234129 0.239494 0.248964 0.258492 0.266245 0.270366 0.277697 0.294266 0.304185 0.307546 0.322763 0.336619 0.338751 0.349664 0.357413 0.370731 0.372710 0.383090 0.389015 0.398203 0.417008 0.419221 0.423311 0.425640 0.435124 0.445667 0.469856 0.478636 0.495323 0.509994 0.543167 0.545816 0.563355 0.589074 0.598145 0.603225 0.622135 0.660956 0.677036 0.679175 0.726373 0.738522 0.747556 0.752696 0.760965 0.794243 0.798647 0.828562 0.830342 0.842010 0.863887 0.888749 0.931868 0.951400 0.959990 0.985007 1.009097 1.054114 1.062234 1.066261 1.073443 1.095934 1.138392 1.147610 1.172510 1.194896 1.249454 1.295194 1.362058 1.617443 1.725599 1.741999 5.130144 5.137249 5.220654 7.387806 7.975293 22.254559 22.370063 22.442388 22.488347 22.550853 22.599167 22.613057 22.644294 22.679277 22.763923 41.502101 41.513372 41.530752 191.631598 121.096029 29.116363 29.116389 29.116954 15.959603 15.957722 15.953819 15.953640 15.957006 15.956150 15.955934 15.954124 15.954232 15.955160 18.392478 17.453476 17.461072 17.470909 2.306119 2.671594 2.815198 1.444728 1.048084 1.629907 1.774639 1.520443 1.608033 1.860388 1.858514 1.509820 1.808194 1.404950 1.842837 1.237934 1.764063 1.479359 1.372704 1.382248 1.327004 1.146533 1.815075 1.570413 1.231748 1.327284 1.417612 1.505727 2.262516 1.695445 1.681426 2.239561 1.566646 1.469377 1.152831 0.915825 1.451206 2.250809 1.931389 1.877391 1.996983 1.854127 1.616339 1.512056 1.924851 2.176631 2.073365 1.945344 0.870311 0.692931 0.816127 1.632521 1.848819 1.339826 1.216287 1.420874 1.468880 1.141303 1.239387 1.234473 1.201644 1.626543 1.409079 1.923150 1.465450 1.336402 1.016595 1.794233 1.680005 1.291747 1.262567 1.379597 1.517702 1.756250 1.556218 1.357078 1.440005 1.405455 1.514558 2.160089 1.574186 1.594027 1.753119 2.190371 2.289560 1.961658 2.175220 2.090365 1.643976 1.469642 1.894386 1.686210 1.896345 2.063127 1.430894 1.750733 2.885237 1.684033 2.677509 2.408857 2.200167 2.657886 2.650022 3.229940 2.217988 2.538455 2.435156 2.124579 2.605123 2.615150 2.397499 2.253951 2.480287 2.562777 2.555722 2.738659 2.642136 2.489221 2.789067 3.104663 2.888119 2.996118 2.762407 2.978422 2.935611 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0.20525 0.49594 0.17219 0.50720 0.21779 0.51413 0.24033 0.51380 0.24785 0.50642 0.25101 0.50002 0.24048 0.50280 0.24344 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 Br S O O O C C C C C C C C C C H H H H H H H H H 0.019812 0.150122 -0.262204 -0.257412 -0.178736 0.712807 0.198256 0.186473 -0.493640 -0.413262 -0.878414 -0.283328 -0.202100 0.011026 -0.705407 0.266168 0.283242 0.331870 0.275009 0.245538 0.238352 0.242565 0.259497 0.253765 0.00000 -6.28572073e-01 -7.99592455e-01 4.70781652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5977 -2.0324 1.1966 2.8487 -87.2949 -106.6353 -103.0674 -1.5700 5.7939 2.1630 11.7043 -7.6361 -4.0682 -1.5700 5.7939 2.1630 -137.6984 -18.7908 -22.8361 -41.6113 -54.4867 47.0843 -33.4816 -13.8163 -2.0763 14.9115 -4505.3497 -1122.3562 -379.2260 -92.8090 155.1639 -134.6759 -61.4332 -67.2041 -74.5448 -1102.9083 -931.2349 -240.1953 -44.6473 -32.7945 -44.2239 0 -1022.7025836 4.462E-9 2.473E-5 8.7018588,-5.6772533,-3.0246055,-1.1672253,4.3076291,1.6081292 C01 [X(C10H9Br1O3S1)] -0.6285721 -0.7995925 0.4707817 @ 0.000005013 0.000000862 0.000000220 0.000008699 0.000065820 -0.000050565 0.000016053 0.000013225 0.000026397 0.000033472 -0.000006620 -0.000000461 0.000003922 -0.000003366 0.000023885 0.000004101 0.000002759 0.000015951 -0.000016123 -0.000039420 0.000001100 -0.000039024 0.000006618 0.000019448 -0.000019163 -0.000004753 -0.000013100 -0.000008220 -0.000009171 -0.000012806 0.000024930 -0.000019272 0.000015428 -0.000012777 0.000008765 0.000005279 0.000049278 0.000023425 -0.000054736 -0.000056374 -0.000056312 -0.000036336 0.000009792 0.000082583 0.000068358 0.000002232 0.000002324 0.000000912 -0.000003071 -0.000011662 0.000005458 0.000006853 -0.000000196 0.000014181 0.000003620 -0.000003069 -0.000003091 -0.000018563 -0.000009826 0.000011059 -0.000005089 -0.000004350 0.000009524 -0.000000996 -0.000016652 -0.000015117 0.000008986 -0.000012875 -0.000017861 0.000002449 -0.000008839 -0.000013127 280.07419999999985 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000234389 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H9BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.07419999999985 0 1 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20651.inp" -scrdir="/scratch/" chk=000234389-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000234389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000123 0.000038 0.036727 0.011706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.423819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1003.7601092811 177 403 177 58 58 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 24 24 24 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 0 280.07419999999985 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.896965 0.000000 6.129382 6.044892 0.000000 5.410097 6.695984 2.401492 0.000000 3.715299 2.753196 7.957706 8.237956 0.000000 2.945142 2.844218 3.785027 4.220174 4.208352 0.000000 4.731324 4.867291 1.416608 2.322517 6.630993 2.428350 0.000000 4.187015 5.346958 2.321213 1.414051 6.831681 2.820687 1.410750 0.000000 4.273121 3.698157 2.523066 3.641592 5.465246 1.431651 1.392264 2.448589 0.000000 1.961552 3.620884 4.172455 3.751132 4.546838 1.420843 2.770125 2.392765 2.447756 0.000000 3.268056 1.916458 5.044238 5.722776 2.984684 1.506434 3.796035 4.326824 2.523483 2.578062 0.000000 2.889425 4.863708 3.644082 2.520756 5.946195 2.499710 2.451137 1.395159 2.877474 1.419962 3.892852 0.000000 6.486509 7.028425 1.487829 1.490366 8.864686 4.679067 2.306207 2.304801 3.672107 4.637295 6.093962 3.673135 0.000000 3.918161 1.865608 7.658894 8.034172 1.249202 4.058901 6.375278 6.643706 5.212201 4.495202 2.886446 5.854306 8.572077 0.000000 4.951087 2.814661 8.779168 9.094206 2.453409 5.346041 7.532092 7.751229 6.434185 5.676740 4.292195 6.942753 9.632484 1.516533 0.000000 5.140396 3.782167 2.833892 4.491963 5.677560 2.195521 2.170360 3.442752 1.093415 3.444913 2.724096 3.970852 4.214007 5.377672 6.579745 0.000000 4.316413 2.457919 5.061554 6.149847 3.534037 2.163393 4.007628 4.821510 2.630219 3.455303 1.100228 4.644193 6.292109 3.472978 4.847859 2.395009 0.000000 2.871195 2.432455 5.882093 6.294909 2.267808 2.199694 4.577646 4.891932 3.413465 2.815870 1.104877 4.208470 6.837918 2.613439 4.118262 3.708368 1.800085 0.000000 2.987402 5.639883 4.497776 2.839528 6.463907 3.489161 3.447056 2.177430 3.968882 2.200354 4.777163 1.091436 4.221993 6.428970 7.427649 5.062246 5.608261 4.932996 0.000000 7.252777 7.955623 2.119806 2.120309 9.669771 5.472175 3.110579 3.108180 4.431701 5.430675 6.865522 4.431169 1.100573 9.463326 10.589337 4.888395 6.981157 7.556961 4.893723 0.000000 6.995281 7.279236 2.123952 2.123853 9.329354 5.230470 2.946849 2.944845 4.229011 5.189762 6.611206 4.228684 1.105662 8.902026 9.831871 4.707662 6.840820 7.428852 4.714804 1.842673 0.000000 5.561976 2.774171 8.673752 9.149873 3.326837 5.533820 7.524230 7.851084 6.440878 5.993744 4.546450 7.190837 9.556896 2.186089 1.101822 6.486732 5.000543 4.629059 7.745186 10.549458 9.652825 0.000000 4.673301 3.360457 9.016530 9.048400 2.903514 5.593394 7.727502 7.752078 6.765012 5.652203 4.757761 6.820003 9.720702 2.144269 1.106384 7.068592 5.489687 4.521625 7.154706 10.699121 9.886591 1.790333 0.000000 5.719043 3.695842 9.706287 10.076740 2.683539 6.194915 8.456862 8.710345 7.296462 6.565363 5.003659 7.879179 10.611822 2.153283 1.102951 7.374002 5.438433 4.689587 8.355877 11.540921 10.853380 1.806906 1.785461 0.000000 C10H9BrO3S 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 0 280.07419999999985 AuxInfo=1/0/N:15,9,12,11,13,14,6,10,7,8,1,5,3,4,2/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24BrSOOO1C3C3C3C3C3CC3CC3CHHHHHHHHH/rB:;;;;;s3;s4s7;s6s7;s1s6;s2s6;s8s10;s3s4;s2s5;s14;s9;s11;s11;s12;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7494363 0.2305104 0.1874640 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= 6216 NPrTT= 30954 LenC2= 5511 LenP2D= 18104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 4.59D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1022.44055870883 -1022.16685279020 0.273705918639 -1022.59308406225 -0.426231272054 -1022.66799021626 -0.074906154006 -1022.69364186673 -0.025651650473 -1022.70168225204 -0.008040385316 -1022.70249804480 -0.000815792757 -1022.70253717056 -0.000039125762 -1022.70254622211 -0.000009051545 -1022.70254737572 -0.000001153614 -1022.70254760025 -0.000000224527 -1022.70254763627 -0.000000036024 -1022.70254763956 -0.000000003282 -1022.70254763980 -0.000000000244 -1022.70254763988 -0.000000000082 -1022.70254763985 0.000000000032 -1022.70254764 16 1.009913335957e+03 -4.407231820290e+03 1.370855827412e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 402653184 MDV= 278451807 LenX= 278451807 LenY= 278420037 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913580. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.20D-15 1.33D-09 XBig12= 4.81D+02 8.10D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.20D-15 1.33D-09 XBig12= 1.35D+02 2.21D+00. 72 vectors produced by pass 2 Test12= 9.20D-15 1.33D-09 XBig12= 8.79D-01 1.11D-01. 72 vectors produced by pass 3 Test12= 9.20D-15 1.33D-09 XBig12= 1.15D-03 3.70D-03. 64 vectors produced by pass 4 Test12= 9.20D-15 1.33D-09 XBig12= 1.80D-07 4.28D-05. 11 vectors produced by pass 5 Test12= 9.20D-15 1.33D-09 XBig12= 1.44D-11 5.16D-07. 3 vectors produced by pass 6 Test12= 9.20D-15 1.33D-09 XBig12= 2.12D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.582 18.083 135.418 -3.817 3.767 91.413 415.812 57.253 284.761 -30.694 3.015 172.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1065.100S 2017-12-15T12:25:41.000+01:00 -88.09805 -18.82581 -18.82441 -18.77657 -10.03019 -10.01542 -9.98788 -9.98510 -9.97264 -9.94477 -9.94013 -9.93523 -9.93247 -9.91560 -7.69918 -5.72173 -5.71686 -5.71008 -1.04333 -0.97481 -0.95995 -0.81826 -0.75982 -0.74486 -0.71086 -0.69311 -0.68134 -0.63704 -0.60257 -0.58161 -0.55807 -0.48616 -0.48316 -0.47631 -0.47153 -0.45394 -0.42904 -0.42259 -0.41574 -0.40786 -0.39506 -0.38432 -0.37541 -0.37100 -0.35892 -0.33975 -0.33749 -0.32976 -0.32900 -0.32381 -0.32268 -0.29897 -0.25867 -0.25615 -0.23326 -0.22583 -0.22239 -0.19586 -0.06874 -0.05984 -0.05447 -0.05124 -0.00430 0.01462 0.02679 0.03513 0.04429 0.05176 0.05820 0.06974 0.08630 0.09402 0.11208 0.12504 0.12681 0.13850 0.14769 0.15611 0.15991 0.16748 0.17245 0.17444 0.18600 0.19833 0.22458 0.22986 0.23413 0.23950 0.24899 0.25848 0.26625 0.27037 0.27768 0.29425 0.30414 0.30754 0.32278 0.33666 0.33874 0.34968 0.35742 0.37074 0.37271 0.38314 0.38902 0.39821 0.41702 0.41920 0.42331 0.42570 0.43512 0.44568 0.46987 0.47870 0.49534 0.50997 0.54318 0.54584 0.56338 0.58909 0.59813 0.60322 0.62215 0.66099 0.67703 0.67919 0.72636 0.73854 0.74760 0.75271 0.76098 0.79428 0.79864 0.82859 0.83036 0.84202 0.86390 0.88875 0.93186 0.95140 0.95998 0.98502 1.00914 1.05411 1.06225 1.06626 1.07344 1.09602 1.13841 1.14757 1.17251 1.19492 1.24947 1.29517 1.36204 1.61745 1.72560 1.74200 5.13014 5.13723 5.22063 7.38781 7.97524 22.25455 22.37007 22.44239 22.48834 22.55085 22.59917 22.61306 22.64429 22.67927 22.76392 41.50210 41.51337 41.53075 191.63160 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 Br S O O O C C C C C C C C C C H H H H H H H H H 0.019707 0.150091 -0.262236 -0.257464 -0.178782 0.712651 0.198137 0.186513 -0.493632 -0.413013 -0.878312 -0.283325 -0.202021 0.011105 -0.705427 0.266205 0.283224 0.331857 0.275029 0.245525 0.238336 0.242566 0.259499 0.253766 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 Br S O O O C C C C C C C C C C 0.019707 0.150091 -0.262236 -0.257464 -0.178782 0.712651 0.198137 0.186513 -0.227426 -0.413013 -0.263231 -0.008297 0.281840 0.011105 0.050404 0.00000 -6.94489492e-01 -6.33765627e-01 6.09828596e-01 2.40581671e+02 1.80827721e+01 1.35417645e+02 -3.81720818e+00 3.76708247e+00 9.14131919e+01 -6.6609 -4.6136 -3.1185 -0.0019 -0.0012 -0.0011 29.5563 35.1632 61.4050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5451 35.1548 61.3986 72.2351 78.2303 95.9077 112.5609 136.6114 172.3550 205.0887 254.6125 263.3530 308.5698 330.2841 369.5276 425.5655 444.5610 458.9171 504.4800 527.4792 577.6462 595.6185 647.4375 678.8454 679.4107 723.5212 743.6627 791.9639 835.9379 859.0288 877.5313 900.1970 940.3972 963.9041 975.4502 1011.2713 1068.0193 1070.3731 1110.2732 1125.8708 1140.8369 1172.8235 1235.1195 1253.9583 1256.4488 1358.8258 1376.7831 1377.9121 1410.7796 1445.5487 1455.9051 1460.6453 1463.9299 1484.2122 1603.3121 1620.9874 1638.6005 2994.4398 3008.2129 3016.5464 3088.5970 3104.3008 3112.8706 3119.8182 3169.6012 3192.7706 6.4981 5.9264 4.9644 2.8185 1.2477 3.7193 7.0189 10.4171 8.9180 7.8813 5.7237 7.1758 3.9238 4.4580 4.9153 4.2191 4.6804 5.7726 3.5634 5.5632 4.1195 10.2593 7.5805 9.2942 7.7787 4.3608 5.6656 5.7012 8.6844 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