Gaussian 09 GINC-KIMIK2065 CBGUSER 000259932 EM64L-G09RevD.01 20-Feb-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 266.0491999999998 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10270.inp" -scrdir="/scratch/" chk=000259932.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 000259932 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 15 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 21 16 22 1.916 1.2023 1.4067 1.0083 1.0087 1.4722 1.43 1.385 1.432 1.3851 1.5164 1.3715 1.5016 1.3803 1.4044 1.0895 1.4302 1.0888 1.4081 1.0886 1.4122 1.0917 1.4072 1.0876 1.3895 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 1 1 11 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 13 21 21 11 16 16 15 22 22 117.6 117.6009 113.2932 108.5675 131.3636 120.0688 108.6828 130.8245 120.4927 108.9903 122.0503 128.9593 109.2609 121.2826 129.4566 127.4148 128.0866 104.4982 118.9996 121.07 119.9303 117.6032 121.2532 121.1398 117.2199 121.4899 121.2902 118.5344 121.0201 120.4455 119.0092 120.2617 120.6151 120.6608 119.1653 120.1686 118.0921 118.9416 122.9663 119.5041 119.4028 121.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 1 1 11 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 13 21 13 21 3 14 3 14 1 16 1 16 15 22 15 22 9 21 9 21 12 22 12 22 162.7115 -21.1459 21.7399 -162.1174 -0.0518 179.9266 -179.9795 -0.0011 0.1276 -179.9685 -179.9351 -0.0312 -179.8466 0.0541 0.2326 -179.8667 -0.0458 179.9523 179.9732 -0.0287 -179.9713 -0.0183 0.0049 179.958 179.6493 -0.1503 -0.2459 179.9545 0.0857 179.3772 179.9688 -0.7397 -179.6794 0.1183 0.3227 -179.8795 0.0328 -179.9585 -179.9695 0.0391 -0.4972 -179.6594 179.6009 0.4387 175.7804 -0.3482 -3.512 -179.6406 -179.9775 0.0139 0.0694 -179.9392 -0.0141 -179.9958 179.9773 -0.0044 -175.5178 3.636 0.5623 179.7161 179.9817 -0.0369 -0.0096 179.9718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 144 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= 31971 LenC2= 5768 LenP2D= 19876. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.13D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00737 0.00865 0.01468 0.01604 0.01608 0.01680 0.01730 0.01783 0.01796 0.01940 0.02014 0.02034 0.02088 0.02099 0.02102 0.02136 0.02171 0.02187 0.02196 0.02208 0.04441 0.14854 0.15999 0.16000 0.16000 0.16003 0.16015 0.16028 0.16189 0.17953 0.22246 0.22491 0.22781 0.23741 0.24067 0.24707 0.24886 0.24999 0.25001 0.25008 0.25094 0.28301 0.31043 0.34626 0.34739 0.34799 0.34892 0.34971 0.35018 0.35222 0.36231 0.38782 0.39849 0.41364 0.42573 0.43369 0.43847 0.45914 0.46026 0.46233 0.47159 0.47213 0.48237 0.49161 0.53595 0.85889 RFO step: Lambda=-8.33474874D-08. 1 2 0.00017776 0.00000003 0.00000066 0.00000066 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 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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.71094 2.38608 2.63091 1.91987 1.91994 2.80054 2.69796 2.65773 2.70400 2.65910 2.85101 2.63813 2.83862 2.64918 2.67213 2.07057 2.70602 2.07163 2.67821 2.06641 2.68178 2.06892 2.70043 2.07262 2.66987 2.06553 2.11207 2.10883 2.06229 1.89175 2.31276 2.07867 1.89632 2.29141 2.09545 1.90234 2.13795 2.24290 1.90031 2.12324 2.25964 2.22214 2.22698 1.83406 2.08301 2.11767 2.08250 2.06949 2.09762 2.11607 2.04943 2.12967 2.10409 2.07586 2.10107 2.10625 2.09935 2.10590 2.07794 2.11930 2.08663 2.07726 2.06314 2.06994 2.15010 2.07229 2.11092 2.09998 -3.14103 0.00055 -0.00054 3.14105 0.00011 3.14155 3.14153 -0.00021 -0.00007 3.14146 -3.14152 0.00001 -3.14143 0.00012 -0.00002 3.14153 -0.00011 3.14155 -3.14157 0.00009 -3.14153 0.00005 -0.00010 3.14148 3.14134 0.00000 -0.00018 -3.14152 0.00006 -3.14147 3.14157 0.00004 -3.14127 0.00007 0.00025 3.14158 -0.00003 3.14153 -3.14153 0.00002 -0.00003 3.14138 -3.14159 -0.00018 3.14148 -0.00011 -0.00018 3.14142 -3.14157 0.00005 0.00003 -3.14153 -0.00003 -3.14158 -3.14158 0.00005 -3.14149 0.00029 0.00010 -3.14131 -3.14155 0.00001 0.00001 3.14157 0.00000 -0.00006 0.00005 -0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00006 0.00003 0.00003 0.00004 0.00006 0.00003 0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00013 0.00016 -0.00016 -0.00013 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00009 0.00008 -0.00003 -0.00003 -0.00001 -0.00016 0.00005 -0.00017 0.00005 0.00013 0.00008 0.00019 0.00005 0.00002 0.00001 0.00013 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00009 0.00000 0.00005 0.00000 0.00003 -0.00011 0.00008 0.00003 -0.00006 0.00003 0.00004 -0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00004 0.00007 -0.00010 0.00000 0.00006 -0.00006 0.00009 0.00018 -0.00027 -0.00001 0.00013 -0.00012 0.00001 0.00024 -0.00025 -0.00001 0.00017 -0.00016 0.00006 -0.00012 0.00007 -0.00012 0.00010 0.00002 -0.00005 -0.00007 0.00012 -0.00060 -0.00060 0.00063 0.00063 -0.00018 0.00003 -0.00005 0.00015 0.00009 0.00015 -0.00001 0.00005 -0.00017 -0.00009 -0.00003 0.00004 0.00019 0.00008 0.00001 -0.00010 -0.00011 -0.00009 0.00011 0.00014 0.00030 0.00002 0.00024 -0.00004 -0.00006 -0.00012 0.00001 -0.00004 -0.00042 -0.00013 -0.00029 0.00000 0.00003 0.00009 -0.00011 -0.00005 0.00003 0.00021 -0.00004 0.00014 0.00006 0.00006 0.00012 0.00012 -0.00001 -0.00006 -0.00003 -0.00008 0.00003 -0.00001 -0.00003 -0.00007 -0.00005 -0.00022 -0.00005 -0.00022 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 -0.00013 0.00013 -0.00001 -0.00002 -0.00001 -0.00015 0.00004 -0.00015 0.00004 0.00016 0.00007 0.00021 0.00004 0.00003 0.00001 0.00014 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00008 -0.00001 0.00004 0.00000 0.00004 -0.00009 0.00005 0.00003 -0.00006 0.00003 0.00005 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00003 -0.00003 0.00004 0.00007 -0.00011 0.00000 0.00005 -0.00005 0.00010 0.00018 -0.00028 0.00000 0.00011 -0.00011 0.00001 0.00024 -0.00025 -0.00002 0.00018 -0.00016 0.00005 -0.00012 0.00007 -0.00012 0.00011 0.00001 -0.00004 -0.00008 0.00013 -0.00047 -0.00044 0.00047 0.00050 -0.00018 0.00003 -0.00006 0.00015 0.00009 0.00016 -0.00001 0.00006 -0.00017 -0.00009 -0.00004 0.00004 0.00019 0.00008 0.00001 -0.00011 -0.00011 -0.00009 0.00012 0.00014 0.00031 0.00002 0.00024 -0.00005 -0.00006 -0.00011 0.00002 -0.00002 -0.00042 -0.00013 -0.00029 0.00000 0.00003 0.00010 -0.00012 -0.00005 0.00003 0.00019 -0.00004 0.00012 0.00008 0.00005 0.00012 0.00009 -0.00001 -0.00006 -0.00003 -0.00008 0.00003 -0.00001 -0.00003 -0.00007 -0.00007 -0.00023 -0.00004 -0.00020 -0.00007 -0.00003 -0.00002 0.00002 3.71093 2.38595 2.63104 1.91985 1.91992 2.80053 2.69781 2.65777 2.70384 2.65913 2.85117 2.63820 2.83883 2.64922 2.67216 2.07057 2.70616 2.07164 2.67819 2.06642 2.68179 2.06892 2.70051 2.07262 2.66990 2.06553 2.11211 2.10874 2.06234 1.89178 2.31270 2.07870 1.89637 2.29136 2.09545 1.90237 2.13793 2.24289 1.90031 2.12326 2.25961 2.22218 2.22706 1.83395 2.08302 2.11771 2.08245 2.06959 2.09781 2.11579 2.04943 2.12978 2.10398 2.07587 2.10132 2.10600 2.09933 2.10607 2.07778 2.11935 2.08650 2.07733 2.06303 2.07005 2.15011 2.07225 2.11083 2.10010 -3.14151 0.00011 -0.00007 3.14155 -0.00007 3.14158 3.14147 -0.00006 0.00002 -3.14157 -3.14153 0.00007 3.14158 0.00003 -0.00007 3.14157 0.00008 -3.14156 -3.14156 -0.00002 3.14155 -0.00004 0.00002 -3.14156 -3.14154 0.00002 0.00006 -3.14157 -0.00001 -3.14157 3.14159 0.00002 3.14149 -0.00007 -0.00005 3.14158 0.00000 -3.14156 3.14154 -0.00003 0.00000 3.14157 3.14156 -0.00006 3.14156 -0.00006 -0.00006 3.14151 -3.14158 -0.00001 0.00000 3.14157 0.00001 -3.14159 3.14157 -0.00003 -3.14156 0.00006 0.00006 -3.14151 3.14157 -0.00002 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000018 0.000698 0.000178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.900521e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 14 15 16 15 8 13 23 24 5 6 9 7 11 8 10 8 12 14 17 13 18 15 19 16 20 14 21 16 22 1.9637 1.2627 1.3922 1.0159 1.016 1.482 1.4277 1.4064 1.4309 1.4071 1.5087 1.396 1.5021 1.4019 1.414 1.0957 1.432 1.0963 1.4172 1.0935 1.4191 1.0948 1.429 1.0968 1.4128 1.093 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 23 5 5 6 4 4 7 4 4 8 5 5 8 2 2 6 4 4 14 6 6 13 5 5 15 7 7 16 3 3 10 9 9 13 1 1 11 12 12 15 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 23 24 24 6 9 9 7 11 11 8 10 10 8 12 12 6 7 7 14 17 17 13 18 18 15 19 19 16 20 20 10 14 14 13 21 21 11 16 16 15 22 22 121.0126 120.8269 118.1604 108.3894 132.5116 119.099 108.6512 131.2882 120.0605 108.9959 122.4957 128.5084 108.8795 121.6527 129.4678 127.3194 127.5967 105.0839 119.3479 121.3333 119.3187 118.5733 120.185 121.2417 117.4234 122.021 120.5556 118.9382 120.3826 120.6792 120.2838 120.6591 119.0571 121.427 119.5549 119.0181 118.2095 118.5988 123.1917 118.7335 120.9467 120.3198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 6 6 9 9 5 5 9 9 5 5 6 6 4 4 11 11 4 4 7 7 4 4 10 10 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 6 6 18 18 5 5 19 19 7 7 20 20 3 3 10 10 1 1 11 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 13 13 13 13 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 11 11 11 11 8 8 8 8 10 10 10 10 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 10 14 10 14 7 11 7 11 8 10 8 10 14 17 14 17 8 12 8 12 15 19 15 19 2 7 2 7 13 18 13 18 2 6 2 6 16 20 16 20 13 21 13 21 3 14 3 14 1 16 1 16 15 22 15 22 9 21 9 21 12 22 12 -179.968 0.0318 -0.0308 179.969 0.0064 179.9977 179.9967 -0.012 -0.0039 -180.0077 -179.9957 0.0005 180.0094 0.0071 -0.0012 179.9965 -0.0063 -180.0022 -179.9988 0.0053 180.0037 0.0031 -0.0058 -180.0065 -180.0145 0.0001 -0.0104 -179.9958 0.0032 -179.9929 179.9986 0.0025 180.0186 0.0039 0.014 179.9993 -0.0015 -180.0036 180.0035 0.0014 -0.0019 179.9875 180.0004 -0.0102 179.9936 -0.0061 -0.0103 179.9899 -179.999 0.0029 0.0017 180.0035 -0.0015 -179.9994 180.0006 0.0028 -179.9942 0.0164 0.0056 -179.9839 180.0027 0.0006 0.0008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0491999999998 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.070025 0.000000 9.615290 5.496561 0.000000 5.460718 3.560662 4.198279 0.000000 4.147766 3.557497 5.645370 1.472176 0.000000 6.500646 2.441354 3.677404 1.429958 2.356425 0.000000 4.671780 2.434616 6.051569 2.359790 1.432019 2.386225 0.000000 6.153725 1.202285 5.044950 2.399026 2.392478 1.516363 1.501554 0.000000 6.038509 4.816350 3.726169 1.385004 2.603917 2.438777 3.720435 3.712175 0.000000 7.809355 3.111183 2.444498 2.450938 3.666311 1.371463 3.733520 2.606816 2.851916 0.000000 2.862609 4.815863 6.763677 2.598410 1.385060 3.715265 2.445807 3.706085 3.292922 4.977728 0.000000 4.185282 3.122621 7.420255 3.673215 2.451221 3.745448 1.380259 2.606519 4.985704 5.066940 2.851584 0.000000 8.221376 4.514621 1.406663 2.793533 4.243356 2.396705 4.721280 3.861523 2.443039 1.430234 5.365116 6.099717 0.000000 7.442385 5.196347 2.440109 2.403478 3.831200 2.782366 4.709784 4.279766 1.404435 2.464922 4.675015 6.059078 1.407230 0.000000 1.915984 5.162037 8.011367 3.814210 2.384380 4.684874 2.755837 4.239969 4.672644 6.030031 1.408092 2.420276 6.607180 6.033395 0.000000 2.859769 4.509388 8.314544 4.248624 2.798488 4.724005 2.400342 3.848979 5.376317 6.092604 2.458184 1.412201 6.935825 6.629369 1.389487 0.000000 5.607598 5.717174 4.601492 2.159318 2.925177 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76455 -14.02131 -9.99175 -9.96960 -9.96594 -9.93118 -9.92362 -9.92343 -9.92157 -9.91903 -9.91795 -9.91689 -9.91628 -9.91592 -9.91494 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0.16046 0.69703 0.48249 0.48245 0.08654 0.12319 0.27994 0.04474 0.02447 -0.05784 -0.00435 -0.26720 0.10108 0.18610 -0.52415 -0.14210 -0.06584 -0.02774 -0.02598 -0.04643 -0.02648 -0.01207 0.02431 -0.01352 0.00459 -0.00161 -0.01161 0.01032 -0.00883 0.00914 -0.02505 0.01449 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21329 0.79111 1.11116 1.20762 1.35209 0.30678 0.38993 0.54825 0.01699 0.01975 0.01918 1.13244 0.85920 0.97561 0.83612 1.33962 1.10894 0.95843 0.38165 0.18948 0.33281 1.15914 0.83123 0.82376 0.77671 0.94659 0.98578 1.20072 0.18761 0.17737 0.55578 1.17425 0.81376 0.74884 0.43039 0.90368 0.93021 0.80834 -0.12330 -0.18191 0.22195 1.17434 0.81368 0.75828 0.42845 0.92669 0.93057 0.75650 -0.08744 -0.20857 0.21333 1.17432 0.81367 0.75134 0.46221 0.93541 0.90953 0.77722 -0.08325 -0.19746 0.22992 1.17429 0.81373 0.75008 0.45258 0.92585 0.91126 0.79703 -0.02435 -0.26101 0.23665 1.17453 0.81361 0.79208 0.30568 0.93419 0.88790 0.69024 0.42212 0.11419 0.16359 1.17433 0.81400 0.75071 0.54383 0.92697 0.94994 0.75796 0.08660 0.14242 0.23478 1.17427 0.81397 0.74420 0.59681 0.93953 0.92890 0.78415 0.19199 0.19969 0.23121 1.17429 0.81396 0.74838 0.53793 0.90350 0.95734 0.79067 -0.01474 0.21307 0.22031 1.17436 0.81396 0.75492 0.56633 0.92761 0.96124 0.73590 0.05186 0.21954 0.21384 1.17443 0.81405 0.76946 0.31795 0.83020 0.95182 0.77809 -0.06192 -0.21454 0.18732 1.17430 0.81411 0.74657 0.52952 0.92357 0.91677 0.80385 0.14609 0.10711 0.25937 1.17450 0.81392 0.75192 0.65813 0.84450 0.89282 0.80915 -0.00741 0.01299 0.27117 1.17434 0.81408 0.75251 0.51179 0.95056 0.89954 0.78450 0.15149 -0.06467 0.22530 0.51879 0.23428 0.51459 0.20842 0.51490 0.21903 0.51355 0.20565 0.51798 0.24860 0.51352 0.23080 0.50390 0.20135 0.50312 0.19739 3.8327 2.4529 -0.8945 4.6375 -77.7539 -101.3269 -106.0819 9.0392 -5.0586 -0.3489 17.3004 -6.2727 -11.0277 9.0392 -5.0586 -0.3489 269.2785 -6.9581 -3.1131 45.5580 -32.9326 -28.1638 37.0371 -24.4779 -1.0462 -2.1489 -4435.0109 -1438.9574 -122.0315 356.2560 -164.9963 292.4189 0.6646 -23.2566 0.2978 -976.0629 -970.9746 -261.6223 -11.0548 -8.2446 69.8769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.180558 0.000000 9.748729 5.527337 0.000000 5.546692 3.611565 4.240597 0.000000 4.223622 3.609138 5.695123 1.481981 0.000000 6.579863 2.486011 3.707576 1.427700 2.359994 0.000000 4.740408 2.482953 6.088555 2.366445 1.430894 2.389993 0.000000 6.222978 1.262660 5.060982 2.390963 2.386392 1.508690 1.502135 0.000000 6.158855 4.875198 3.748721 1.406412 2.644072 2.443219 3.751770 3.718275 0.000000 7.917189 3.144642 2.449385 2.475643 3.697714 1.396039 3.759278 2.616835 2.862130 0.000000 2.914792 4.882928 6.843614 2.632169 1.407134 3.742046 2.458582 3.720109 3.360905 5.033902 0.000000 4.245450 3.164642 7.476094 3.703955 2.473471 3.769239 1.401885 2.626557 5.044328 5.109939 2.871518 0.000000 8.366152 4.556661 1.392219 2.848436 4.305236 2.431399 4.768334 3.881570 2.479661 1.431965 5.456981 6.167030 0.000000 7.571779 5.243804 2.451393 2.434511 3.875689 2.793803 4.742637 4.286338 1.414028 2.465819 4.750087 6.117223 1.429005 0.000000 1.963745 5.226023 8.093100 3.853846 2.413622 4.716563 2.776689 4.261595 4.747526 6.089175 1.417246 2.436762 6.700963 6.113668 0.000000 2.916932 4.562282 8.395168 4.298313 2.839547 4.762151 2.429920 3.876818 5.460355 6.153788 2.489378 1.419139 7.029136 6.714342 1.412832 0.000000 5.748469 5.792485 4.621506 2.186603 2.981736 3.449468 4.306977 4.577367 1.095696 3.957651 3.225473 5.454402 3.463523 2.171947 4.639276 5.596471 0.000000 8.731069 2.960845 2.715569 3.463708 4.521224 2.165567 4.280444 2.895971 3.958191 1.096259 5.907611 5.519648 2.209223 3.470050 6.837966 6.709995 5.053793 0.000000 3.006734 5.797487 6.935857 2.970676 2.192598 4.295893 3.464045 4.578528 3.228554 5.445574 1.093496 3.964753 5.592650 4.636912 2.186328 3.472036 2.741963 6.421054 0.000000 5.107356 2.999255 7.967611 4.535663 3.464338 4.303912 2.171743 2.918384 5.923365 5.531962 3.966271 1.094827 6.734849 6.876710 3.437119 2.190458 6.433610 5.740647 5.059562 0.000000 8.199805 6.334152 2.681601 3.427067 4.800444 3.890555 5.777699 5.381817 2.175403 3.456135 5.501303 7.130959 2.183014 1.096784 6.904553 7.630382 2.491551 4.376261 5.200632 7.930312 0.000000 3.007686 5.321548 9.462553 5.390336 3.932301 5.801732 3.428894 4.801811 6.547313 7.184343 3.470621 2.191809 8.104098 7.807348 2.179448 1.093034 6.645058 7.679984 4.360483 2.539840 8.719384 0.000000 10.216037 6.498199 1.015950 4.837254 6.318235 4.531382 6.869963 5.952047 4.075774 3.376169 7.352309 8.269867 2.104264 2.668550 8.668462 9.096357 4.773837 3.728849 7.303619 8.830658 2.464634 10.178931 0.000000 10.392887 5.451843 1.015987 4.846196 6.236142 4.043269 6.419190 5.217250 4.576444 2.660012 7.478290 7.765116 2.102425 3.375638 8.649700 8.805010 5.520319 2.494955 7.682011 8.129195 3.694855 9.842601 1.743174 0.000000 0.9750889 0.1804881 0.1522979 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= 173 173 173 173 173 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 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= 31971 LenC2= 5753 LenP2D= 19771. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.13D-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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.487609594435 -642.569936201930 -0.082326607495 -642.653473269276 -0.083537067346 -642.125068968383 0.528404300893 -642.663112270606 -0.538043302223 -642.720269554756 -0.057157284150 -642.720628109797 -0.000358555042 -642.720758070026 -0.000129960229 -642.720775261630 -0.000017191604 -642.720777105185 -0.000001843554 -642.720777226725 -0.000000121540 -642.720777243476 -0.000000016751 -642.720777246025 -0.000000002549 -642.720777246062 -0.000000000037 -642.720777246076 -0.000000000014 -642.720777246 15 6.314301937776e+02 -3.369322032254e+03 1.156046387322e+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= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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. 1.50791740e+00 9.65054897e-01 -3.51909110e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.013602655 0.010610895 -0.000079079 0.015064506 -0.087662322 -0.000134827 -0.008529511 0.000683559 -0.007011840 -0.006479540 -0.013372074 0.000199382 0.010091307 -0.012406282 0.000115383 -0.019887067 0.003263149 -0.000755925 0.011430282 0.008235264 0.000164877 -0.011443439 0.083250667 -0.000034836 0.000371279 0.009611217 -0.000712525 0.013820173 0.004229848 0.000089157 -0.002611055 0.008637828 0.000005934 -0.008639716 -0.007946179 -0.000057535 0.016886163 -0.010139684 0.005264235 -0.002274190 0.006003140 0.000019388 0.003113985 0.007057900 -0.000006550 -0.008832558 -0.016284772 -0.000021881 -0.001192863 0.004110820 -0.000143045 0.002367593 -0.004310254 0.000196763 -0.000985781 0.003590183 -0.000032107 -0.000119295 -0.002212621 -0.000005199 0.004544003 0.004034967 0.000271086 -0.002511007 0.001125512 -0.000024502 0.005362837 0.010977613 0.001376462 0.004056552 -0.011088371 0.001317185 0.087662322 0.015922576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.731746431842 -642.731766999989 -0.000020568146 -642.731752733929 0.000014266059 -642.731771100029 -0.000018366099 -642.731771543770 -0.000000443742 -642.731771594813 -0.000000051043 -642.731771600337 -0.000000005524 -642.731771600507 -0.000000000170 -642.731771600516 -0.000000000010 -642.731771600536 -0.000000000020 -642.731771600531 0.000000000005 -642.731771601 11 6.307172003469e+02 -3.350075823669e+03 1.146897029857e+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= 402653184 MDV= 278452095 LenX= 278452095 LenY= 278420325 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.761933 -14.026878 -9.992544 -9.975267 -9.971788 -9.936462 -9.928370 -9.927777 -9.926210 -9.923731 -9.921014 -9.920823 -9.920529 -9.920350 -9.920026 -0.952089 -0.860123 -0.822274 -0.790804 -0.757642 -0.722703 -0.704053 -0.687031 -0.658195 -0.611289 -0.587215 -0.553017 -0.539912 -0.521126 -0.490853 -0.479616 -0.461597 -0.435053 -0.423486 -0.409184 -0.403205 -0.399322 -0.390432 -0.389238 -0.370145 -0.355771 -0.352458 -0.339917 -0.336703 -0.320723 -0.316825 -0.302588 -0.277349 -0.259666 -0.246449 -0.242657 -0.227552 -0.208806 -0.183357 -0.119929 -0.070440 -0.051397 -0.044585 -0.010925 0.008757 0.039974 0.043482 0.052817 0.054822 0.086400 0.092126 0.099868 0.101980 0.122174 0.125661 0.132758 0.137186 0.145437 0.164952 0.170663 0.183244 0.189698 0.210120 0.213887 0.235305 0.251051 0.251568 0.260465 0.271323 0.276185 0.280509 0.284222 0.293806 0.303413 0.312412 0.315590 0.326475 0.337200 0.340153 0.349426 0.353719 0.360299 0.363715 0.367144 0.378289 0.378644 0.385508 0.390147 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1.603422 1.268973 1.289609 1.329999 1.039844 1.432579 2.037477 1.540016 1.041456 1.303534 1.449623 1.460106 1.549829 1.258309 0.974850 0.762710 1.225600 1.322222 1.132815 2.337657 1.469994 1.736969 1.426785 1.446002 1.495513 1.579187 1.765277 0.442190 1.146090 0.279243 0.363023 1.160533 1.233871 1.231678 1.873613 1.855532 1.207926 1.184214 1.287787 1.314034 1.471225 1.384215 1.499802 1.073816 1.625682 1.756464 1.530170 1.257823 1.487366 1.054458 1.670588 1.481385 1.293380 1.519164 1.344069 2.090896 1.687883 1.349739 1.733872 1.826100 1.376458 1.757482 1.407554 2.087477 1.482635 2.015778 1.523085 2.024921 1.978169 1.704864 1.432536 2.014812 2.252042 2.236860 2.006047 1.395878 1.641024 1.931531 1.329354 2.274184 2.232318 1.319462 2.044155 1.668953 2.342759 2.280296 1.615726 2.025258 1.631162 3.038497 2.439626 2.530338 3.116690 2.931000 2.666105 2.130161 2.433832 2.198165 2.705562 2.632414 2.321882 2.595920 2.321159 2.460519 2.436105 3.084908 2.933808 2.951009 2.961097 2.840327 2.874861 2.908165 2.840639 2.967947 2.694305 2.799295 2.740271 2.769001 2.690584 2.869564 2.844504 3.143136 2.756914 2.886776 2.989088 3.023543 3.314089 5.169530 3.392148 57.409683 57.404697 57.410003 57.404892 57.402517 57.410447 57.410375 57.397999 57.392745 57.395730 57.399401 57.386749 57.382593 80.071222 105.842188 6.307172003469D+02 PT1430.600S 2018-02-20T13:58:47.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br O N C C C C C C C C C C C C C H H H H H H H H 0.023848 -0.114313 -0.644693 0.273794 0.294169 0.227083 0.223897 -0.298126 -0.381537 -0.604730 -0.344698 -0.419565 0.453133 -0.421253 -0.221702 -0.199442 0.246937 0.276988 0.266064 0.280807 0.233418 0.255685 0.294746 0.299488 0.00000 -9.93646 -9.92837 -9.92778 -9.92621 -9.92373 -9.92101 -9.92082 -9.92053 -9.92035 -9.92003 -0.95209 -0.86012 -0.82227 -0.79080 -0.75764 -0.72270 -0.70405 -0.68703 -0.65820 -0.61129 -0.58721 -0.55302 -0.53991 -0.52113 -0.49085 -0.47962 -0.46160 -0.43505 -0.42349 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76193 -14.02688 -9.99254 -9.97527 -9.97179 -9.93646 -9.92837 -9.92778 -9.92621 -9.92373 -9.92101 -9.92082 -9.92053 -9.92035 -9.92003 -0.95209 -0.86012 -0.82227 -0.79080 -0.75764 -0.72270 -0.70405 -0.68703 -0.65820 -0.61129 -0.58721 -0.55302 -0.53991 -0.52113 -0.49085 -0.47962 -0.46160 -0.43505 -0.42349 -0.40918 -0.40320 -0.39932 -0.39043 -0.38924 -0.37014 -0.35577 -0.35246 -0.33992 -0.33670 -0.32072 -0.31682 -0.30259 -0.27735 -0.25967 -0.24645 -0.24266 -0.22755 -0.20881 -0.18336 -0.11993 -0.07044 -0.05140 -0.04459 -0.01093 0.00876 0.03997 0.04348 0.05282 0.05482 0.08640 0.09213 0.09987 0.10198 0.12217 0.12566 0.13276 0.13719 0.14544 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0.05591 0.04735 0.23609 0.12130 -0.19525 -0.36336 -0.18684 -0.56433 -1.56942 -0.00063 -0.81278 -1.49465 0.71606 -0.55168 -0.46867 -0.83973 1.09562 0.61780 -0.06899 -0.21349 -0.33970 0.01547 -0.13418 -0.87697 0.28689 -0.25451 -0.02839 -0.27796 0.28795 0.20982 -0.37143 -0.08965 0.32061 -0.03078 0.23524 -0.26783 -0.42483 0.19889 -0.04124 -0.02467 -0.02505 -0.05780 -0.02158 -0.00670 -0.02562 -0.00169 0.00204 -0.01036 0.00748 -0.00052 -0.00499 0.00221 -0.01725 0.01696 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21452 0.78548 1.09951 1.20782 1.35198 0.31175 0.40242 0.55481 0.01674 0.02017 0.02002 1.13255 0.85912 0.97936 0.86231 1.33822 1.06896 0.95236 0.40048 0.21674 0.34766 1.15902 0.83141 0.81120 0.75844 0.94965 0.98504 1.22082 0.19029 0.22886 0.56121 1.17427 0.81379 0.74688 0.45052 0.89621 0.92431 0.80909 -0.13047 -0.17933 0.22530 1.17437 0.81371 0.75674 0.45134 0.91807 0.92583 0.75462 -0.09104 -0.21133 0.21548 1.17433 0.81372 0.75021 0.47470 0.92799 0.90673 0.77896 -0.09217 -0.20889 0.23170 1.17431 0.81377 0.74895 0.46762 0.91797 0.90817 0.79711 -0.02722 -0.26914 0.23794 1.17461 0.81364 0.78956 0.34882 0.92573 0.87126 0.67775 0.43098 0.10146 0.17986 1.17437 0.81402 0.75042 0.55626 0.91827 0.94296 0.75410 0.08126 0.14484 0.23801 1.17429 0.81400 0.74297 0.60753 0.92699 0.92553 0.78446 0.22183 0.19401 0.23646 1.17432 0.81399 0.74858 0.55132 0.89361 0.95265 0.78615 -0.01625 0.21175 0.22562 1.17439 0.81398 0.75531 0.57347 0.91697 0.95866 0.73197 0.05363 0.21619 0.21588 1.17444 0.81409 0.76878 0.31052 0.82995 0.94893 0.77468 -0.06461 -0.28648 0.18590 1.17433 0.81414 0.74592 0.54438 0.91688 0.90578 0.80206 0.16468 0.10175 0.26583 1.17458 0.81394 0.75354 0.66285 0.82691 0.87815 0.80152 0.00235 0.02097 0.26894 1.17437 0.81411 0.75328 0.52464 0.94805 0.88877 0.78027 0.14134 -0.05324 0.23145 0.51572 0.24126 0.51124 0.21477 0.51220 0.22328 0.51146 0.20676 0.51438 0.26248 0.51173 0.23280 0.49455 0.19347 0.49389 0.18883 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 O N C C C C C C C C C C C C C H H H H H H H H 0.014772 -0.157766 -0.695937 0.269433 0.292212 0.242729 0.230522 -0.313660 -0.374519 -0.628051 -0.341740 -0.410440 0.543805 -0.435759 -0.203734 -0.203058 0.243022 0.273992 0.264519 0.281788 0.223143 0.255465 0.311982 0.317280 0.00000 1.77448360e+00 1.07022536e+00 8.55303894e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5103 2.7202 0.0022 5.2671 -73.8449 -102.2766 -106.7347 9.7693 0.0119 -0.0001 20.4405 -7.9912 -12.4493 9.7693 0.0119 -0.0001 306.1041 -3.9865 -0.0524 48.0142 -32.6062 0.0505 39.2712 -24.4446 -0.0107 0.0029 -4416.0163 -1465.1970 -122.5492 381.1977 0.3241 303.5395 -0.0339 -0.0817 -0.0311 -995.8956 -1000.7477 -266.4465 0.0194 -0.0144 72.5108 0 -642.7317716 3.429E-9 3.671E-5 15.197003,-5.9412586,-9.2557444,7.263257,0.0088417,-0.0000816 C01 [X(C13H8Br1N1O1)] 1.7744836 1.0702254 0.0008553 @ 0.000008582 0.000019384 -0.000000263 -0.000011392 0.000058791 0.000011896 0.000070329 -0.000009968 0.000006267 0.000029119 -0.000079965 -0.000007212 0.000011286 -0.000089382 0.000022796 -0.000063025 0.000093866 0.000003565 -0.000028301 0.000135596 -0.000002187 0.000036257 -0.000136685 -0.000026292 -0.000009013 0.000027531 -0.000003037 -0.000054684 -0.000038608 0.000000426 -0.000007975 0.000023430 -0.000004056 0.000028076 -0.000017527 -0.000003126 0.000074110 0.000002059 0.000003859 -0.000031703 0.000005329 -0.000007446 0.000019942 0.000013681 0.000002143 -0.000027004 -0.000021304 0.000001666 0.000009067 0.000006416 -0.000001489 0.000028594 0.000008584 0.000004479 -0.000015399 0.000008955 -0.000001934 -0.000038931 0.000008926 0.000001770 -0.000008782 0.000003615 0.000009010 0.000004050 -0.000006442 -0.000001032 -0.000006057 -0.000011975 -0.000004761 -0.000017147 -0.000004307 -0.000005042 266.0491999999998 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000259932 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32597.inp" -scrdir="/scratch/" chk=000259932-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 000259932 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000180 0.000051 0.001015 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.841149e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.7298204078 177 411 177 54 54 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 0 266.0491999999998 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.180559 0.000000 9.748729 5.527336 0.000000 5.546693 3.611564 4.240596 0.000000 4.223621 3.609138 5.695123 1.481982 0.000000 6.579864 2.486011 3.707575 1.427700 2.359995 0.000000 4.740408 2.482954 6.088555 2.366445 1.430894 2.389994 0.000000 6.222978 1.262660 5.060982 2.390962 2.386393 1.508690 1.502136 0.000000 6.158855 4.875199 3.748721 1.406412 2.644072 2.443219 3.751770 3.718276 0.000000 7.917189 3.144642 2.449384 2.475643 3.697715 1.396039 3.759279 2.616836 2.862130 0.000000 2.914792 4.882928 6.843613 2.632169 1.407133 3.742046 2.458581 3.720108 3.360905 5.033902 0.000000 4.245450 3.164643 7.476094 3.703955 2.473471 3.769239 1.401885 2.626558 5.044328 5.109940 2.871518 0.000000 8.366152 4.556661 1.392219 2.848435 4.305236 2.431399 4.768334 3.881570 2.479661 1.431964 5.456981 6.167031 0.000000 7.571780 5.243804 2.451392 2.434511 3.875690 2.793803 4.742638 4.286339 1.414028 2.465818 4.750087 6.117224 1.429005 0.000000 1.963745 5.226024 8.093099 3.853846 2.413621 4.716563 2.776688 4.261595 4.747526 6.089175 1.417246 2.436762 6.700963 6.113668 0.000000 2.916932 4.562283 8.395168 4.298314 2.839547 4.762151 2.429920 3.876818 5.460355 6.153788 2.489378 1.419139 7.029136 6.714342 1.412833 0.000000 5.748470 5.792485 4.621506 2.186603 2.981736 3.449468 4.306976 4.577367 1.095696 3.957651 3.225473 5.454402 3.463522 2.171947 4.639276 5.596470 0.000000 8.731068 2.960845 2.715569 3.463707 4.521224 2.165566 4.280444 2.895971 3.958191 1.096259 5.907611 5.519648 2.209223 3.470050 6.837966 6.709994 5.053792 0.000000 3.006734 5.797488 6.935857 2.970676 2.192598 4.295893 3.464045 4.578528 3.228554 5.445575 1.093496 3.964753 5.592650 4.636912 2.186327 3.472035 2.741963 6.421054 0.000000 5.107355 2.999256 7.967611 4.535663 3.464338 4.303913 2.171743 2.918385 5.923366 5.531963 3.966271 1.094827 6.734849 6.876710 3.437119 2.190458 6.433610 5.740647 5.059562 0.000000 8.199806 6.334152 2.681600 3.427067 4.800444 3.890555 5.777699 5.381817 2.175403 3.456134 5.501304 7.130960 2.183014 1.096784 6.904553 7.630382 2.491552 4.376261 5.200633 7.930313 0.000000 3.007685 5.321549 9.462553 5.390337 3.932300 5.801733 3.428894 4.801812 6.547314 7.184344 3.470621 2.191809 8.104098 7.807349 2.179449 1.093034 6.645058 7.679984 4.360483 2.539840 8.719384 0.000000 10.216038 6.498199 1.015951 4.837254 6.318236 4.531382 6.869963 5.952048 4.075775 3.376168 7.352309 8.269868 2.104265 2.668550 8.668462 9.096357 4.773837 3.728849 7.303620 8.830659 2.464634 10.178931 0.000000 10.392888 5.451843 1.015987 4.846196 6.236142 4.043269 6.419191 5.217250 4.576445 2.660012 7.478290 7.765116 2.102425 3.375638 8.649700 8.805010 5.520319 2.494955 7.682011 8.129195 3.694855 9.842602 1.743174 0.000000 C13H8BrNO 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 0 266.0491999999998 AuxInfo=1/0/N:16,14,12,9,11,10,15,13,4,7,5,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:24BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s2s6s7;s4;s6;s5;s7;s3s10;s9s13;s1s11;s12s15;s9;s10;s11;s12;s14;s16;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9750890 0.1804881 0.1522979 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= 31971 LenC2= 5753 LenP2D= 19771. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 2.13D-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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -642.509419185217 -642.581101010061 -0.071681824844 -642.620092950008 -0.038991939947 -642.278567894963 0.341525055046 -642.702884495974 -0.424316601011 -642.729011682369 -0.026127186395 -642.731654748108 -0.002643065739 -642.731814443687 -0.000159695579 -642.731836219109 -0.000021775422 -642.731839538596 -0.000003319487 -642.731839784177 -0.000000245581 -642.731839822303 -0.000000038126 -642.731839828255 -0.000000005952 -642.731839829091 -0.000000000836 -642.731839829200 -0.000000000109 -642.731839829223 -0.000000000023 -642.731839829213 0.000000000010 -642.731839829 17 6.307169218539e+02 -3.350074940058e+03 1.146896357967e+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=126913594. 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. 73 vectors produced by pass 0 Test12= 8.86D-15 1.33D-09 XBig12= 1.17D+03 2.07D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.86D-15 1.33D-09 XBig12= 1.81D+02 2.50D+00. 72 vectors produced by pass 2 Test12= 8.86D-15 1.33D-09 XBig12= 1.83D+00 2.34D-01. 72 vectors produced by pass 3 Test12= 8.86D-15 1.33D-09 XBig12= 1.63D-03 6.58D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.33D-09 XBig12= 2.74D-07 6.19D-05. 16 vectors produced by pass 5 Test12= 8.86D-15 1.33D-09 XBig12= 4.78D-11 1.15D-06. 2 vectors produced by pass 6 Test12= 8.86D-15 1.33D-09 XBig12= 6.66D-15 7.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.235 10.301 181.555 -0.011 -0.005 59.801 655.781 1.866 432.542 -0.007 -0.018 88.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.700S 2018-02-20T14:04:11.000+01:00 -18.76195 -14.02689 -9.99255 -9.97527 -9.97180 -9.93646 -9.92837 -9.92779 -9.92621 -9.92374 -9.92102 -9.92083 -9.92054 -9.92036 -9.92003 -0.95210 -0.86013 -0.82228 -0.79081 -0.75765 -0.72271 -0.70406 -0.68704 -0.65820 -0.61129 -0.58722 -0.55302 -0.53992 -0.52113 -0.49086 -0.47962 -0.46160 -0.43506 -0.42349 -0.40919 -0.40321 -0.39933 -0.39044 -0.38924 -0.37015 -0.35578 -0.35247 -0.33992 -0.33671 -0.32073 -0.31683 -0.30260 -0.27735 -0.25970 -0.24645 -0.24267 -0.22755 -0.20881 -0.18336 -0.11994 -0.07044 -0.05140 -0.04459 -0.01093 0.00875 0.03998 0.04348 0.05278 0.05482 0.08640 0.09212 0.09985 0.10197 0.12217 0.12566 0.13276 0.13716 0.14542 0.16495 0.17066 0.18323 0.18967 0.21010 0.21388 0.23529 0.25102 0.25156 0.26044 0.27132 0.27618 0.28046 0.28421 0.29378 0.30341 0.31241 0.31556 0.32647 0.33724 0.34015 0.34941 0.35374 0.36030 0.36369 0.36715 0.37831 0.37864 0.38553 0.39016 0.39058 0.39858 0.40249 0.41658 0.43281 0.43517 0.44350 0.44879 0.45011 0.45803 0.46579 0.47752 0.48656 0.50788 0.52759 0.53572 0.53716 0.54492 0.55389 0.58668 0.61066 0.61627 0.62765 0.63598 0.66246 0.69836 0.72673 0.73333 0.75830 0.77877 0.80015 0.81145 0.82793 0.84709 0.85772 0.89355 0.91144 0.95024 0.95438 0.96662 0.98350 1.00379 1.01718 1.02539 1.06564 1.11592 1.14985 1.15748 1.16922 1.18076 1.21823 1.22964 1.28779 1.33939 1.38998 1.41987 1.43614 1.70598 7.58852 22.23050 22.42802 22.48802 22.55962 22.57842 22.59910 22.62007 22.67679 22.69371 22.71589 22.72655 22.77565 22.80507 31.47649 41.55118 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 O N C C C C C C C C C C C C C H H H H H H H H 0.014705 -0.157729 -0.695862 0.269185 0.292345 0.242669 0.230325 -0.313718 -0.374440 -0.628119 -0.341673 -0.410258 0.543745 -0.435615 -0.203733 -0.203027 0.243029 0.274025 0.264508 0.281774 0.223127 0.255476 0.311981 0.317279 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br O N C C C C C C C C C C C C C 0.014705 -0.157729 -0.066602 0.269185 0.292345 0.242669 0.230325 -0.313718 -0.131411 -0.354094 -0.077165 -0.128483 0.543745 -0.212488 -0.203733 0.052450 0.00000 -1.55283175e+00 -1.37258458e+00 8.55110239e-04 3.26234549e+02 1.03009505e+01 1.81555014e+02 -1.07614820e-02 -5.27481473e-03 5.98007312e+01 -0.6986 -0.0006 -0.0003 0.0004 2.1400 4.6190 56.5318 90.8408 102.8487 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 56.5281 90.8406 102.8478 140.6177 173.5984 219.5733 224.6262 242.5660 294.8250 332.4973 365.9743 391.9639 411.3360 411.4393 418.9792 441.4710 514.4534 540.2835 564.0276 590.0825 597.3837 653.0870 681.9717 725.1009 746.5288 769.1374 801.0482 829.9888 838.4356 849.1126 891.8494 913.0176 950.8823 951.5600 973.8993 1009.8844 1037.8919 1047.7686 1080.0887 1111.6691 1149.9405 1186.0187 1218.8762 1263.3054 1278.9780 1325.9580 1360.6319 1394.9161 1401.3668 1446.3730 1475.4478 1500.5871 1578.0369 1590.6087 1601.3307 1626.4189 1639.6940 1648.2431 3123.6817 3134.8749 3147.0976 3151.1815 3162.5032 3178.0643 3562.8027 3702.6160 6.1188 6.2531 8.4434 4.6874 5.2474 8.6367 10.9694 6.0207 6.7080 4.5273 3.6845 1.0678 1.2808 5.5628 2.6443 2.9942 6.2747 5.4874 6.5022 7.9452 3.3982 7.5427 3.5710 6.5750 6.6897 3.3979 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