Gaussian 09 GINC-KIMIK2031 CBGUSER 000266984 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.0412999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15729.inp" -scrdir="/scratch/" chk=000266984.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 000266984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 16 16 17 11 8 9 6 26 9 6 7 9 10 11 18 13 14 12 19 12 20 15 21 16 22 17 23 17 24 25 1.9015 1.4091 1.3757 1.3464 1.0321 1.22 1.4159 1.4129 1.4626 1.4182 1.3851 1.0968 1.3938 1.4038 1.3817 1.0906 1.4137 1.0945 1.4001 1.0921 1.3945 1.0875 1.3975 1.0904 1.4019 1.0901 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 7 3 3 5 5 5 11 2 2 13 2 2 4 6 6 12 1 1 7 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 2 3 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 17 17 17 9 26 7 9 9 5 10 10 11 18 18 13 14 14 4 5 5 12 19 19 7 12 12 11 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 123.5094 113.2933 118.8036 119.0089 122.1875 123.8244 115.2788 120.8969 119.6612 118.703 121.6358 125.2954 111.512 123.1615 123.4475 111.2139 125.3385 119.3031 118.6991 121.9978 119.6978 118.8779 121.4242 119.9109 120.1582 119.9308 117.6362 121.5162 120.8453 117.8484 120.2799 121.8716 120.6877 119.2817 120.0306 120.4102 119.6586 119.9311 120.2557 119.978 119.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 26 26 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 18 18 2 2 14 14 2 2 13 13 6 6 19 19 1 1 7 7 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 24 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 13 14 4 5 5 10 3 10 3 10 11 18 11 18 2 4 2 4 12 19 12 19 1 12 1 12 15 21 15 21 16 22 16 22 11 20 11 20 10 20 10 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 25 15.5317 -166.4511 -0.2539 179.6174 0.0289 -179.9727 179.9658 -0.0326 -0.029 179.9726 0.0265 -179.9481 -179.979 0.0465 -179.2772 0.5912 0.7283 -179.4033 -179.9803 0.0161 0.0182 -179.9854 179.9937 -0.0064 -0.0324 179.9674 177.7223 -2.8288 -0.074 179.3748 -177.868 2.0051 0.1989 -179.928 0.0024 179.9978 -179.9939 0.0015 179.9915 -0.0039 -0.0083 179.9963 -0.0793 179.9181 -179.532 0.4654 -0.1714 179.9145 179.9576 0.0435 0.1028 -179.9527 -179.8946 0.0499 0.0271 -179.9175 179.941 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36684 LenC2= 6412 LenP2D= 21366. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 5.41D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.01391 0.01714 0.01945 0.01986 0.02000 0.02011 0.02036 0.02073 0.02086 0.02100 0.02102 0.02104 0.02105 0.02107 0.02110 0.02118 0.02132 0.02148 0.02175 0.02209 0.05510 0.07772 0.13923 0.15939 0.16000 0.16000 0.16001 0.16003 0.16027 0.16042 0.17443 0.18569 0.20507 0.21998 0.22023 0.22361 0.23112 0.24188 0.24773 0.25004 0.25272 0.25444 0.26801 0.31441 0.34059 0.34301 0.34399 0.34761 0.34775 0.34808 0.35002 0.35153 0.36563 0.37801 0.40079 0.40649 0.41701 0.42269 0.43004 0.43325 0.44917 0.45369 0.45875 0.46232 0.46648 0.47138 0.50095 0.51824 0.59284 0.63938 0.80754 RFO step: Lambda=-1.71936977D-06. 1 2 3 0.00158142 0.00000135 0.00000000 0.00000125 0.00000105 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.70825 2.71049 2.61577 2.60111 1.92746 2.41228 2.71870 2.69160 2.78068 2.68153 2.64184 2.06355 2.67217 2.66922 2.65234 2.06572 2.68268 2.06709 2.67352 2.05917 2.66407 2.06740 2.66934 2.06992 2.67476 2.06929 2.06923 2.20140 1.89025 2.08821 2.06204 2.13294 2.14340 2.05582 2.08397 2.08707 2.07524 2.12088 2.19192 1.96589 2.12538 2.16319 1.97541 2.14459 2.10220 2.06580 2.11518 2.08849 2.07913 2.11556 2.08937 2.09526 2.09856 2.05918 2.10793 2.11608 2.08100 2.08026 2.12192 2.11569 2.07294 2.09456 2.09718 2.08651 2.09949 2.08794 2.09801 2.09724 -0.01328 3.12900 0.00661 -3.13522 -0.00016 3.14088 3.14118 0.00015 0.00093 -3.14010 -0.00013 -3.14159 3.14006 -0.00139 3.14009 -0.00174 -0.00013 3.14122 -3.14117 0.00016 -0.00011 3.14122 3.14159 0.00008 -0.00014 3.14154 -3.14099 0.00154 -0.00015 -3.14081 3.14135 -0.00066 0.00042 3.14159 0.00006 3.14152 -3.14126 0.00019 -3.14155 0.00018 -0.00004 -3.14150 0.00004 -3.14158 3.14069 -0.00093 -0.00059 3.14080 3.14144 -0.00035 -0.00021 3.14150 3.14142 -0.00006 0.00048 -3.14123 -3.14091 0.00057 0.00003 -0.00016 0.00018 0.00016 -0.00022 -0.00013 -0.00010 -0.00001 -0.00008 -0.00019 0.00001 -0.00001 -0.00006 -0.00007 0.00011 0.00000 -0.00013 -0.00002 -0.00010 0.00006 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00059 -0.00036 -0.00007 0.00000 0.00007 -0.00016 0.00001 0.00015 -0.00006 0.00002 0.00004 -0.00018 0.00014 0.00004 -0.00024 0.00001 0.00023 -0.00005 0.00007 -0.00002 -0.00008 -0.00002 0.00011 -0.00008 0.00001 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00023 0.00091 0.00018 -0.00082 -0.00029 -0.00027 -0.00015 0.00029 -0.00012 -0.00002 -0.00004 -0.00005 -0.00012 -0.00015 0.00006 -0.00003 -0.00001 -0.00002 0.00000 -0.00009 0.00005 -0.00005 -0.00002 -0.00002 -0.00001 0.00000 -0.00086 -0.00050 0.00002 -0.00036 0.00034 -0.00010 -0.00001 0.00011 -0.00012 -0.00010 0.00022 -0.00039 0.00048 -0.00010 -0.00018 -0.00017 0.00034 -0.00002 -0.00006 0.00009 0.00002 -0.00014 0.00012 -0.00011 0.00010 0.00001 0.00011 0.00013 -0.00025 0.00005 -0.00009 0.00004 -0.00007 -0.00001 0.00008 0.00004 0.00000 -0.00003 -0.00003 0.00007 -0.00004 0.00746 0.00662 -0.00004 0.00043 -0.00041 -0.00046 -0.00021 -0.00016 -0.00037 -0.00032 0.00013 0.00002 0.00029 0.00018 -0.00029 0.00018 -0.00045 0.00002 0.00016 0.00011 0.00011 0.00006 -0.00006 -0.00004 0.00006 0.00008 -0.00065 -0.00091 0.00025 0.00000 0.00052 0.00064 -0.00029 -0.00017 -0.00002 0.00000 0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00004 -0.00010 -0.00003 0.00015 0.00022 0.00016 0.00010 0.00004 -0.00002 -0.00002 0.00012 -0.00009 0.00005 -0.00001 -0.00015 0.00005 -0.00009 0.00023 -0.00002 -0.00008 0.00031 0.00013 0.00006 0.00005 0.00007 -0.00059 -0.00036 0.00002 0.00001 0.00004 -0.00006 0.00033 -0.00004 -0.00026 -0.00006 -0.00018 0.00006 0.00004 0.00000 0.00006 0.00003 -0.00007 -0.00001 -0.00004 -0.00063 -0.00094 -0.00020 0.00039 -0.00019 -0.00028 -0.00009 0.00036 -0.00019 0.00016 0.00003 0.00020 -0.00024 0.00004 -0.00024 -0.00017 0.00041 -0.00014 0.00038 -0.00024 -0.00036 -0.00002 0.00038 -0.00021 -0.00010 0.00031 -0.00009 -0.00002 0.00011 0.00003 0.00015 -0.00018 0.00011 -0.00013 0.00002 -0.00006 -0.00013 0.00020 -0.00002 -0.00005 0.00007 -0.00634 -0.00557 -0.00088 -0.00051 0.00008 0.00007 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00004 -0.00021 0.00015 -0.00023 0.00013 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00040 0.00028 -0.00043 -0.00055 -0.00036 -0.00051 0.00037 0.00022 0.00001 -0.00005 0.00004 -0.00002 0.00000 0.00007 -0.00003 0.00003 0.00015 0.00009 0.00027 0.00021 -0.00003 -0.00002 0.00013 0.00013 0.00018 -0.00014 0.00024 -0.00008 -0.00025 0.00008 -0.00025 0.00008 0.00012 -0.00026 0.00083 0.00050 -0.00069 -0.00023 -0.00022 -0.00008 -0.00030 -0.00048 0.00000 -0.00003 -0.00001 -0.00018 0.00019 0.00001 -0.00029 -0.00007 -0.00020 0.00006 -0.00006 0.00005 0.00001 0.00001 -0.00008 -0.00002 -0.00004 -0.00149 -0.00145 -0.00018 0.00003 0.00015 -0.00038 -0.00010 0.00048 -0.00031 0.00006 0.00025 -0.00019 0.00025 -0.00006 -0.00042 -0.00033 0.00075 -0.00016 0.00032 -0.00015 -0.00034 -0.00016 0.00050 -0.00032 0.00000 0.00032 0.00002 0.00011 -0.00013 0.00008 0.00006 -0.00014 0.00004 -0.00014 0.00010 -0.00003 -0.00014 0.00017 -0.00005 0.00002 0.00003 0.00112 0.00105 -0.00092 -0.00008 -0.00034 -0.00039 -0.00022 -0.00016 -0.00039 -0.00034 0.00011 0.00003 0.00029 0.00022 -0.00050 0.00033 -0.00068 0.00015 0.00016 0.00009 0.00011 0.00004 -0.00006 0.00000 0.00002 0.00008 -0.00025 -0.00062 -0.00018 -0.00054 0.00015 0.00012 0.00008 0.00005 0.00000 -0.00005 0.00007 0.00002 0.00000 0.00005 -0.00006 -0.00001 0.00005 0.00006 0.00042 0.00043 0.00014 0.00008 0.00017 0.00011 0.00017 -0.00002 0.00015 -0.00003 -0.00026 -0.00007 -0.00020 -0.00001 3.70837 2.71023 2.61660 2.60161 1.92677 2.41204 2.71849 2.69152 2.78039 2.68105 2.64184 2.06352 2.67216 2.66905 2.65253 2.06574 2.68240 2.06703 2.67332 2.05923 2.66401 2.06745 2.66935 2.06993 2.67468 2.06927 2.06920 2.19991 1.88881 2.08803 2.06207 2.13309 2.14303 2.05572 2.08444 2.08675 2.07530 2.12113 2.19173 1.96613 2.12532 2.16277 1.97508 2.14534 2.10204 2.06612 2.11503 2.08815 2.07897 2.11606 2.08905 2.09526 2.09888 2.05920 2.10804 2.11594 2.08108 2.08032 2.12179 2.11573 2.07280 2.09466 2.09715 2.08637 2.09966 2.08789 2.09803 2.09727 -0.01217 3.13005 0.00569 -3.13530 -0.00050 3.14049 3.14097 -0.00001 0.00053 -3.14045 -0.00003 -3.14156 3.14036 -0.00118 3.13959 -0.00141 -0.00081 3.14137 -3.14101 0.00025 0.00000 3.14125 3.14154 0.00008 -0.00012 -3.14157 -3.14124 0.00092 -0.00033 -3.14135 3.14150 -0.00054 0.00051 -3.14154 0.00006 3.14146 -3.14119 0.00022 -3.14155 0.00023 -0.00010 -3.14151 0.00009 -3.14152 3.14111 -0.00050 -0.00045 3.14088 -3.14158 -0.00025 -0.00004 3.14148 3.14157 -0.00009 0.00022 -3.14130 -3.14110 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000588 0.000090 0.004815 0.001581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.473607e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 3 4 5 5 5 6 7 7 8 8 10 10 11 12 13 13 14 14 15 15 16 16 17 11 8 9 6 26 9 6 7 9 10 11 18 13 14 12 19 12 20 15 21 16 22 17 23 17 24 25 1.9623 1.4343 1.3842 1.3764 1.02 1.2765 1.4387 1.4243 1.4715 1.419 1.398 1.092 1.4141 1.4125 1.4036 1.0931 1.4196 1.0939 1.4148 1.0897 1.4098 1.094 1.4126 1.0954 1.4154 1.095 1.095 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 6 6 7 3 3 5 5 5 11 2 2 13 2 2 4 6 6 12 1 1 7 10 10 11 8 8 15 8 8 16 13 13 17 14 14 17 15 15 16 2 3 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 17 17 17 9 26 7 9 9 5 10 10 11 18 18 13 14 14 4 5 5 12 19 19 7 12 12 11 20 20 15 21 21 16 22 22 17 23 23 17 24 24 16 25 25 126.1308 108.3035 119.6454 118.146 122.2085 122.8079 117.7896 119.4024 119.5801 118.9024 121.5175 125.5877 112.6371 121.7752 123.9415 113.1827 122.8758 120.4474 118.3617 121.1909 119.6617 119.1255 121.2128 119.7119 120.0497 120.2384 117.9825 120.7753 121.2423 119.2326 119.1901 121.5773 121.22 118.7706 120.0094 120.1596 119.5484 120.2921 119.6301 120.207 120.1628 -DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 26 26 7 7 9 9 6 6 9 9 6 6 7 7 3 3 5 5 5 5 18 18 2 2 14 14 2 2 13 13 6 6 19 19 1 1 7 7 8 8 21 21 8 8 22 22 13 13 23 23 14 14 24 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 13 14 4 5 5 10 3 10 3 10 11 18 11 18 2 4 2 4 12 19 12 19 1 12 1 12 15 21 15 21 16 22 16 22 11 20 11 20 10 20 10 20 17 23 17 23 17 24 17 24 16 25 16 25 15 25 15 -0.7611 179.2787 0.3789 -179.6351 -0.0091 179.9593 179.9765 0.0086 0.0531 -179.9148 -0.0077 -180.0 179.9125 -0.0798 179.9139 -0.0999 -0.0074 179.9788 -179.976 0.009 -0.0065 179.9785 179.9999 0.0046 -0.008 -180.0033 -179.9655 0.0882 -0.0086 -179.9549 179.9862 -0.0381 0.0243 -180.0 0.0034 179.9956 -179.9812 0.011 -179.9977 0.0101 -0.0025 -179.9946 0.0024 -179.9995 179.9485 -0.0535 -0.0336 179.9548 -180.0087 -0.0203 -0.012 179.9947 179.99 -0.0033 0.0277 -179.979 -179.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0412999999998 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.315497 0.000000 6.025238 4.237601 0.000000 6.501081 2.287142 2.663551 0.000000 4.177406 2.342602 2.437154 2.385726 0.000000 4.682191 3.655166 1.346390 2.865200 1.415863 0.000000 2.853821 2.714430 3.695070 3.651234 1.412872 2.434857 0.000000 6.590604 1.409064 5.269679 2.830381 3.693329 4.913911 4.108043 0.000000 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21252 0.79322 1.34305 1.16154 1.16953 0.50265 0.36540 0.37421 0.02817 0.01430 0.01444 1.13225 0.85939 0.94186 0.88896 1.02851 1.20948 1.23237 0.20131 0.39584 0.40726 1.13223 0.85951 0.94373 0.89019 1.14628 1.16512 1.16530 0.33119 0.38656 0.38756 1.13239 0.85929 0.96208 0.86019 1.28632 1.07341 1.06740 0.42997 0.31098 0.30796 1.17418 0.81390 0.74401 0.45092 0.88386 0.89369 0.89033 -0.01567 0.03676 0.06220 1.17442 0.81387 0.77787 0.30956 0.96454 0.79380 0.78924 0.00168 0.09818 0.10649 1.17435 0.81391 0.75345 0.55701 0.93878 0.84990 0.83597 0.02465 0.14805 0.13988 1.17443 0.81399 0.77732 0.28691 0.72673 0.88283 0.93998 -0.08339 0.11721 -0.03281 1.17449 0.81382 0.80277 0.17943 0.91075 0.79087 0.79851 0.06655 0.12647 0.11828 1.17432 0.81408 0.75299 0.52505 0.91346 0.86997 0.85899 0.09886 0.16555 0.16437 1.17439 0.81402 0.74005 0.67291 0.93902 0.82104 0.81976 0.04394 0.10854 0.12292 1.17440 0.81405 0.76006 0.50324 0.94767 0.83672 0.83007 0.14019 0.05412 0.07747 1.17432 0.81409 0.75273 0.52487 0.93014 0.82523 0.89089 0.00206 0.21731 0.18601 1.17433 0.81407 0.75233 0.54503 0.93568 0.81769 0.88522 0.08578 0.21454 0.18702 1.17439 0.81410 0.75615 0.52620 0.92356 0.80425 0.89042 0.01879 0.18766 0.12340 1.17439 0.81414 0.75785 0.50385 0.92152 0.80751 0.89052 -0.01151 0.20506 0.13124 1.17438 0.81415 0.75573 0.51892 0.94616 0.80432 0.87254 0.15201 0.16530 0.04341 0.50678 0.21189 0.51018 0.22078 0.51208 0.23365 0.50592 0.19159 0.51415 0.22296 0.51743 0.24689 0.51785 0.24596 0.51840 0.24593 0.43860 0.15815 1.7647 0.2302 0.0600 1.7807 -91.6273 -111.4110 -107.1179 3.3301 1.6473 1.9120 11.7581 -8.0256 -3.7325 3.3301 1.6473 1.9120 129.2508 -45.8535 -81.0011 41.2381 -19.0858 -31.8954 57.5345 -9.7790 -20.2100 19.7085 -5552.0747 -984.4136 -1086.3386 212.5803 348.9433 91.7953 -431.0180 336.3734 -413.7590 -1279.6540 -1243.5319 -324.3859 -91.6938 107.5261 28.4682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0412999999998 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.439249 0.000000 6.163667 4.257658 0.000000 6.619046 2.349191 2.586317 0.000000 4.254991 2.384304 2.471903 2.415363 0.000000 4.788480 3.704029 1.376448 2.849828 1.438675 0.000000 2.918961 2.776375 3.752498 3.705813 1.424333 2.475006 0.000000 6.727206 1.434328 5.315815 2.944361 3.767927 4.994485 4.191463 0.000000 5.449711 1.384205 2.882023 1.276523 1.471474 2.496449 2.535384 2.512893 0.000000 4.246301 4.851619 2.393623 4.267782 2.467356 1.419003 2.839840 6.224896 3.798074 0.000000 1.962321 4.174158 4.201860 4.853986 2.439063 2.826266 1.398002 5.588302 3.802418 2.441396 0.000000 2.928787 5.043215 3.684783 5.091893 2.836887 2.449912 2.454924 6.476085 4.307689 1.403557 1.419616 0.000000 7.971173 2.533273 5.468305 2.885419 4.521981 5.500811 5.261654 1.414052 3.073606 6.856516 6.647218 7.348565 0.000000 6.858421 2.368965 6.572832 4.322278 4.717368 6.070916 4.757066 1.412491 3.697500 7.170868 6.093659 7.185904 2.469458 0.000000 9.151751 3.784064 6.847863 4.261954 5.912374 6.915557 6.557972 2.424549 4.478442 8.268449 7.954312 8.724952 1.414767 2.822082 0.000000 8.210823 3.682622 7.750395 5.333846 6.063088 7.373140 6.165842 2.434641 4.926382 8.528028 7.502777 8.589334 2.845721 1.409764 2.444523 0.000000 9.267575 4.238392 7.873522 5.314178 6.571728 7.741627 6.949073 2.810700 5.245820 9.016822 8.334369 9.280688 2.463443 2.448651 1.412553 1.415424 0.000000 3.040206 2.417335 4.638403 4.024339 2.173618 3.458801 1.091984 3.689742 2.751635 3.931751 2.177825 3.451886 4.939939 3.970201 6.113718 5.370933 6.303186 0.000000 5.109009 5.816923 2.592665 4.908869 3.449828 2.163845 3.932851 7.146019 4.658820 1.093134 3.441970 2.180388 7.652556 8.166020 9.066599 9.498996 9.904584 5.024690 0.000000 3.025014 6.109536 4.560863 6.164042 3.930718 3.441003 3.441687 7.543816 5.401540 2.168895 2.185377 1.093859 8.439734 8.198430 9.812271 9.606699 10.341482 4.352942 2.517461 0.000000 8.137066 2.815735 4.751427 2.208098 4.291796 5.023882 5.284898 2.182596 2.830706 6.430584 6.612795 7.113440 1.089665 3.455463 2.188170 3.935363 3.454488 5.187362 7.114576 8.204834 0.000000 6.067331 2.525185 6.756944 4.787323 4.618531 6.043123 4.331140 2.167793 3.905802 6.979315 5.565156 6.784571 3.448663 1.094023 3.915798 2.190795 3.450232 3.387811 8.028776 7.732289 4.342993 0.000000 10.112452 4.687400 7.250334 4.714181 6.643964 7.505162 7.427995 3.415764 5.176646 8.898455 8.812947 9.480004 2.166354 3.917431 1.095354 3.438589 2.177795 7.073485 9.615441 10.573457 2.507290 5.011098 0.000000 8.552724 4.538912 8.715192 6.363167 6.878386 8.240644 6.801358 3.426733 5.853264 9.320887 8.074772 9.253845 3.940732 2.170046 3.439720 1.095019 2.183133 5.901291 10.328145 10.228861 5.030364 2.522750 4.347823 0.000000 10.296487 5.332795 8.910253 6.334597 7.665236 8.822177 8.033796 3.905687 6.328508 10.107013 9.415045 10.374363 3.452794 3.440894 2.179613 2.181726 1.094991 7.361611 10.985903 11.433379 4.357541 4.359207 2.511305 2.517948 0.000000 6.589932 3.698955 1.019967 1.684780 2.487962 1.953651 3.901817 4.570426 2.331653 3.241398 4.649930 4.402171 4.556911 5.901471 5.908684 6.989418 6.997144 4.608346 3.587109 5.367155 3.775075 6.223135 6.260440 7.996672 8.009551 0.000000 0.5746953 0.1673461 0.1296066 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7140 NPrTT= 36684 LenC2= 6378 LenP2D= 21193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 5.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -738.635957200822 -738.637158359288 -0.001201158465 -738.820911242549 -0.183752883261 -738.830046603951 -0.009135361402 -738.909691195044 -0.079644591093 -738.912651290378 -0.002960095334 -738.913327340843 -0.000676050466 -738.913392946396 -0.000065605552 -738.913400711160 -0.000007764764 -738.913401037927 -0.000000326768 -738.913401104659 -0.000000066731 -738.913401111714 -0.000000007055 -738.913401112391 -0.000000000677 -738.913401112433 -0.000000000043 -738.913401112448 -0.000000000015 -738.913401112 15 7.273172054845e+02 -3.844926320283e+03 1.315709264679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 939524096 MDV= 778196074 LenX= 778196074 LenY= 778159912 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.94290310e-01 9.05843840e-02 2.36030350e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006311343 0.015855189 0.015493220 -0.004012532 0.005296156 0.005058202 0.022840255 -0.026386595 -0.026746929 0.015183952 -0.051156469 -0.049882428 -0.000542844 0.001717045 0.001671975 -0.009647296 0.003514474 0.003964842 0.010224273 0.005735787 0.004786129 -0.006392485 0.006019792 0.009960832 -0.024944167 0.039035145 0.039226407 0.004331296 -0.005714175 -0.005713013 -0.001274047 -0.005320199 -0.004959922 -0.010902104 0.007027193 0.007505984 -0.000730712 -0.007741525 -0.013864616 0.001735949 0.000074656 -0.000580949 0.005644957 -0.003212683 -0.005993697 0.005960013 0.005696822 0.009043629 0.011390073 0.000892270 0.000250331 -0.002950518 -0.001599591 -0.001344563 -0.000315817 -0.000968752 -0.000900618 0.000223814 0.000211241 0.000172174 0.001574320 0.001591378 0.002340560 -0.003188903 0.001198080 0.002014142 0.001579508 -0.001374317 -0.002463953 0.001803037 0.001749096 0.002593111 0.004679984 0.000356010 0.000017649 -0.015958663 0.007503971 0.008351501 0.051156469 0.013138194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -738.922798750114 -738.924870996532 -0.002072246418 -738.924871303685 -0.000000307153 -738.924875150190 -0.000003846505 -738.924880794735 -0.000005644545 -738.924881427844 -0.000000633109 -738.924881432620 -0.000000004776 -738.924881433641 -0.000000001021 -738.924881433976 -0.000000000335 -738.924881433984 -0.000000000008 -738.924881433985 -0.000000000002 -738.924881434 11 7.265397474082e+02 -3.815621418342e+03 1.301471251165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=164757428. IVT= 128033 IEndB= 128033 NGot= 939524096 MDV= 778196074 LenX= 778196074 LenY= 778159912 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843848 -18.796323 -18.793278 -10.064725 -9.997746 -9.991201 -9.972915 -9.950735 -9.942095 -9.940780 -9.929608 -9.925963 -9.925443 -9.924003 -9.922138 -9.921422 -1.044320 -0.989750 -0.961854 -0.816390 -0.796652 -0.761026 -0.731515 -0.700717 -0.694833 -0.681477 -0.629774 -0.598866 -0.570076 -0.560181 -0.535232 -0.508800 -0.483704 -0.466660 -0.455652 -0.447050 -0.437518 -0.428551 -0.413984 -0.411628 -0.406612 -0.393615 -0.382937 -0.359238 -0.357319 -0.351695 -0.348669 -0.334577 -0.330889 -0.319724 -0.316405 -0.310446 -0.269258 -0.262888 -0.259702 -0.256092 -0.244313 -0.230662 -0.211583 -0.111533 -0.055568 -0.054908 -0.054721 -0.047364 -0.016903 0.036689 0.040205 0.048432 0.052909 0.076889 0.084247 0.094342 0.095934 0.118689 0.125576 0.128847 0.132806 0.136089 0.148093 0.157547 0.163645 0.180774 0.182974 0.200027 0.209470 0.215290 0.227046 0.230620 0.247022 0.254239 0.262128 0.265266 0.275861 0.281109 0.283332 0.310698 0.317490 0.326254 0.330112 0.332330 0.336584 0.344102 0.346841 0.351530 0.357528 0.359503 0.369879 0.371123 0.376059 0.382838 0.385548 0.393578 0.400930 0.402307 0.403479 0.405470 0.415096 0.427898 0.447247 0.449351 0.452664 0.469250 0.471539 0.472457 0.487807 0.498555 0.509755 0.531866 0.572647 0.588229 0.594223 0.600958 0.608073 0.616384 0.643143 0.678655 0.689224 0.697041 0.697902 0.709053 0.718283 0.743106 0.795002 0.797139 0.851887 0.863733 0.897009 0.912780 0.922067 0.930590 0.948694 0.963881 0.972206 0.996084 1.012987 1.030213 1.037165 1.068215 1.085444 1.122429 1.126865 1.147599 1.183336 1.209342 1.278810 1.302136 1.356009 1.408057 1.465332 1.652239 1.729509 1.733466 7.581456 22.231914 22.278428 22.457496 22.509107 22.530769 22.539159 22.566587 22.610575 22.643495 22.660078 22.666181 22.747225 22.756655 41.489647 41.524174 41.527606 29.114652 29.115898 29.117050 15.956767 15.956118 15.957545 15.956958 15.952802 15.955245 15.953669 15.954275 15.954447 15.956076 15.955891 15.954465 15.956153 2.499443 2.541121 2.814777 1.448904 1.544331 1.004359 1.602817 1.713573 1.642992 1.596991 1.793057 1.598492 1.487769 1.650050 1.571502 1.486189 1.633133 1.341496 1.721098 1.664742 1.505072 1.417750 1.710884 1.259594 1.375534 1.207130 1.281270 1.499855 1.603914 1.308168 1.708594 1.665657 1.307249 1.898070 1.795784 1.767495 1.159994 0.857388 1.233139 2.419565 1.141301 1.465241 1.556377 1.889955 1.511861 1.420295 1.450377 1.620297 1.918378 0.570262 2.196709 0.286421 0.400853 1.843671 1.740998 1.947305 1.667438 1.253928 1.444480 1.348284 1.253055 1.924990 1.423274 1.451371 1.887993 1.448201 1.420846 1.940522 1.071210 1.522983 1.530017 1.201706 1.649162 1.383790 1.545944 1.270791 1.445916 1.336089 1.285768 1.818058 1.328601 1.336252 1.776875 1.846017 1.405648 1.653961 1.935160 1.416566 1.932470 1.429386 1.839446 1.689928 1.501368 1.499031 2.014113 2.007159 2.165891 1.907089 1.492455 2.053557 2.264464 1.896871 1.270320 2.454350 1.339120 2.011415 2.120511 1.503157 1.893726 1.504962 2.234975 2.311097 2.402609 2.444995 2.693846 2.975918 2.586418 2.098239 1.926125 2.311821 2.760648 2.592558 2.551017 2.376445 2.664055 2.390256 2.148288 2.719748 2.524604 2.826483 2.797118 2.902056 2.787277 2.856886 3.045487 2.885879 2.809289 2.877750 2.902993 2.927020 2.899965 2.869607 2.959487 2.672405 2.974286 2.584821 2.633948 3.001362 2.811700 2.840759 2.971849 2.923829 3.014119 5.055899 5.394784 5.115889 3.394248 57.405857 57.406797 57.402000 57.405732 57.404184 57.406480 57.399224 57.393077 57.396011 57.396294 57.395151 57.380985 57.381694 105.848247 105.843999 105.842173 7.265397474082D+02 PT2147.800S Sat Mar 3 05:36:27 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O C C C C C C C C C C C C C H H H H H H H H H 0.020966 -0.297216 -0.407678 -0.289992 0.065823 0.170352 -0.235949 0.396808 0.218069 -0.337631 -0.256598 -0.137995 -0.317652 -0.411691 -0.218922 -0.194576 -0.246937 0.281336 0.269045 0.254272 0.302488 0.262894 0.235679 0.236191 0.235662 0.403254 0.00000 -9.99120 -9.97291 -9.95074 -9.94209 -9.94078 -9.92961 -9.92596 -9.92544 -9.92400 -9.92214 -9.92142 -1.04432 -0.98975 -0.96185 -0.81639 -0.79665 -0.76103 -0.73152 -0.70072 -0.69483 -0.68148 -0.62977 -0.59887 -0.57008 -0.56018 -0.53523 -0.50880 -0.48370 -0.46666 -0.45565 -0.44705 -0.43752 -0.42855 -0.41398 -0.41163 -0.40661 -0.39361 -0.38294 -0.35924 -0.35732 -0.35170 -0.34867 -0.33458 -0.33089 -0.31972 -0.31640 -0.31045 -0.26926 -0.26289 -0.25970 -0.25609 -0.24431 -0.23066 -0.21158 -0.11153 -0.05557 -0.05491 -0.05472 -0.04736 -0.01690 0.03669 0.04020 0.04843 0.05291 0.07689 0.08425 0.09434 0.09593 0.11869 0.12558 0.12885 0.13281 0.13609 0.14809 0.15755 0.16364 0.18077 0.18297 0.20003 0.20947 0.21529 0.22705 0.23062 0.24702 0.25424 0.26213 0.26527 0.27586 0.28111 0.28333 0.31070 0.31749 0.32625 0.33011 0.33233 0.33658 0.34410 0.34684 0.35153 0.35753 0.35950 0.36988 0.37112 0.37606 0.38284 0.38555 0.39358 0.40093 0.40231 0.40348 0.40547 0.41510 0.42790 0.44725 0.44935 0.45266 0.46925 0.47154 0.47246 0.48781 0.49856 0.50976 0.53187 0.57265 0.58823 0.59422 0.60096 0.60807 0.61638 0.64314 0.67865 0.68922 0.69704 0.69790 0.70905 0.71828 0.74311 0.79500 0.79714 0.85189 0.86373 0.89701 0.91278 0.92207 0.93059 0.94869 0.96388 0.97221 0.99608 1.01299 1.03021 1.03716 1.06822 1.08544 1.12243 1.12686 1.14760 1.18334 1.20934 1.27881 1.30214 1.35601 1.40806 1.46533 1.65224 1.72951 1.73347 7.58146 22.23191 22.27843 22.45750 22.50911 22.53077 22.53916 22.56659 22.61058 22.64350 22.66008 22.66618 22.74723 22.75666 41.48965 41.52417 41.52761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84385 -18.79632 -18.79328 -10.06473 -9.99775 -9.99120 -9.97291 -9.95074 -9.94209 -9.94078 -9.92961 -9.92596 -9.92544 -9.92400 -9.92214 -9.92142 -1.04432 -0.98975 -0.96185 -0.81639 -0.79665 -0.76103 -0.73152 -0.70072 -0.69483 -0.68148 -0.62977 -0.59887 -0.57008 -0.56018 -0.53523 -0.50880 -0.48370 -0.46666 -0.45565 -0.44705 -0.43752 -0.42855 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-0.25546 -0.55525 0.02982 -0.38330 -0.01785 0.10717 -0.00261 -0.18720 0.00596 0.18736 0.22354 0.02881 0.30541 -0.00172 -0.50390 0.40173 0.13968 0.44974 -0.30205 0.06099 -0.02753 -0.37794 0.08155 -0.28483 0.08944 -0.06222 0.27403 -0.88016 -0.00225 -0.40143 -0.34500 0.00739 -0.44935 0.31636 0.40614 -0.16291 -0.12202 -0.33569 0.83550 -0.26856 0.05376 -1.35094 -1.51699 -1.57046 -0.37766 2.10972 1.65662 0.65320 0.28267 -0.91645 0.07346 0.10952 0.18090 -0.09450 -0.45127 -0.52008 0.35541 -0.04707 -0.19880 0.22418 -0.03680 -0.01860 0.00012 0.00200 0.01733 -0.02260 -0.00087 -0.03768 0.01759 0.00574 0.00295 -0.00922 0.01193 -0.03668 -0.00435 -0.02042 -0.03147 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21429 0.78675 1.34060 1.19408 1.12428 0.51249 0.40977 0.34872 0.02802 0.01584 0.01360 1.13227 0.85940 0.94223 0.89243 1.01788 1.21743 1.21876 0.20945 0.40751 0.40295 1.13229 0.85944 0.94816 0.89734 1.14960 1.17502 1.13527 0.30896 0.41683 0.37602 1.13248 0.85924 0.96303 0.88910 1.28447 1.05640 1.04864 0.45710 0.33881 0.30556 1.17423 0.81393 0.74372 0.47107 0.87371 0.88102 0.88923 -0.03537 0.08194 0.02344 1.17446 0.81390 0.77525 0.33876 0.95448 0.78491 0.78420 0.00004 0.11828 0.09549 1.17437 0.81393 0.75465 0.56295 0.93543 0.82872 0.85008 0.04150 0.15848 0.12992 1.17448 0.81402 0.77602 0.31317 0.70936 0.89753 0.91503 -0.07441 0.06216 0.02449 1.17458 0.81385 0.80077 0.22745 0.89125 0.77341 0.78869 0.05915 0.12327 0.11049 1.17434 0.81411 0.75272 0.53375 0.91375 0.84875 0.86715 0.09426 0.18051 0.14871 1.17447 0.81403 0.74165 0.67544 0.93009 0.81228 0.79730 0.02906 0.14934 0.10561 1.17443 0.81407 0.76078 0.51745 0.94819 0.81291 0.83876 0.13950 0.08735 0.05305 1.17436 0.81411 0.75399 0.53852 0.92041 0.84438 0.86151 -0.00098 0.21255 0.19605 1.17436 0.81409 0.75190 0.55688 0.92920 0.83665 0.85800 0.08149 0.20030 0.19699 1.17442 0.81413 0.75626 0.53600 0.91535 0.83051 0.85553 0.01750 0.15980 0.14907 1.17442 0.81417 0.75768 0.51607 0.91141 0.83502 0.85669 -0.00933 0.18299 0.15500 1.17442 0.81418 0.75597 0.53129 0.94149 0.82231 0.84067 0.14706 0.12500 0.09022 0.50839 0.21030 0.50906 0.22465 0.51146 0.23215 0.50632 0.18403 0.51141 0.23135 0.51480 0.25196 0.51499 0.24991 0.51496 0.25086 0.44616 0.15934 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O C C C C C C C C C C C C C H H H H H H H H H 0.011557 -0.300318 -0.398924 -0.334825 0.083065 0.160221 -0.250036 0.388154 0.237086 -0.328045 -0.229277 -0.146510 -0.314882 -0.399863 -0.208568 -0.194121 -0.242599 0.281312 0.266291 0.256384 0.309656 0.257231 0.233238 0.235100 0.234179 0.394497 0.00000 8.17182095e-01 2.35348765e-01 1.95977847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0771 0.5982 0.4981 2.2181 -89.1937 -110.8198 -110.7691 2.9354 1.6057 1.5989 14.4005 -7.2256 -7.1749 2.9354 1.6057 1.5989 140.0014 -34.9889 -86.0199 49.6489 -16.7050 -36.4942 56.5482 -3.6956 -20.5298 23.5841 -5661.3603 -914.4434 -1262.2860 189.6395 404.5399 71.3273 -449.7065 377.0411 -436.6766 -1279.1010 -1333.1096 -341.0507 -85.2855 124.3862 11.7396 0 -738.9248814 3.906E-9 1.352E-4 10.7064363,-5.3720497,-5.3343867,2.1824056,1.1937844,1.1887617 C01 [X(C13H9Br1O3)] 0.8171821 0.2353488 0.1959778 @ 0.000009986 0.000009270 0.000031468 0.000180700 0.000248574 0.000195180 0.000168535 -0.000246221 -0.000283088 0.000152742 0.000145434 0.000107438 0.000143960 -0.000021790 -0.000088251 -0.000153132 0.000310358 0.000375171 0.000032382 0.000075675 0.000077541 -0.000049514 -0.000007575 -0.000031531 -0.000271774 -0.000419050 -0.000264049 0.000239889 -0.000175123 -0.000212204 -0.000068598 -0.000205802 -0.000220932 -0.000039277 0.000192365 0.000232032 0.000023050 0.000049404 0.000021951 -0.000011494 -0.000065308 -0.000060243 -0.000092541 -0.000012809 0.000010185 0.000045786 -0.000022907 -0.000012302 -0.000011811 0.000041167 0.000024699 -0.000004314 -0.000013693 -0.000007547 -0.000031961 0.000020264 0.000023719 0.000013150 -0.000025168 -0.000024150 -0.000030309 -0.000042347 -0.000027317 0.000010243 0.000010115 0.000015256 -0.000011364 0.000001092 -0.000017646 -0.000024046 -0.000005418 0.000010836 -0.000014112 -0.000002419 -0.000009804 -0.000206173 0.000161911 0.000133590 284.0412999999998 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000266984 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9BrO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.0412999999998 0 1 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16374.inp" -scrdir="/scratch/" chk=000266984-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266984 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 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 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 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 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| 0.000432 0.000140 0.023986 0.009317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.109406e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6855745158 189 439 189 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0412999999998 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.439249 0.000000 6.163667 4.257657 0.000000 6.619046 2.349190 2.586317 0.000000 4.254991 2.384304 2.471902 2.415363 0.000000 4.788480 3.704029 1.376448 2.849828 1.438674 0.000000 2.918961 2.776375 3.752498 3.705814 1.424334 2.475006 0.000000 6.727207 1.434328 5.315814 2.944361 3.767927 4.994485 4.191464 0.000000 5.449711 1.384204 2.882023 1.276523 1.471474 2.496449 2.535384 2.512893 0.000000 4.246301 4.851618 2.393623 4.267782 2.467356 1.419003 2.839839 6.224896 3.798074 0.000000 1.962321 4.174158 4.201860 4.853986 2.439063 2.826267 1.398002 5.588303 3.802418 2.441396 0.000000 2.928787 5.043215 3.684782 5.091893 2.836886 2.449912 2.454924 6.476085 4.307689 1.403557 1.419616 0.000000 7.971173 2.533273 5.468305 2.885419 4.521981 5.500810 5.261654 1.414052 3.073606 6.856516 6.647219 7.348565 0.000000 6.858421 2.368965 6.572831 4.322277 4.717367 6.070916 4.757066 1.412491 3.697500 7.170868 6.093659 7.185903 2.469458 0.000000 9.151751 3.784064 6.847863 4.261953 5.912374 6.915557 6.557972 2.424548 4.478442 8.268449 7.954312 8.724952 1.414768 2.822082 0.000000 8.210822 3.682621 7.750394 5.333845 6.063088 7.373139 6.165841 2.434640 4.926381 8.528027 7.502777 8.589333 2.845721 1.409764 2.444523 0.000000 9.267575 4.238392 7.873522 5.314178 6.571728 7.741627 6.949074 2.810700 5.245820 9.016822 8.334370 9.280688 2.463444 2.448651 1.412553 1.415423 0.000000 3.040206 2.417335 4.638403 4.024339 2.173619 3.458801 1.091984 3.689742 2.751635 3.931751 2.177825 3.451886 4.939939 3.970201 6.113718 5.370933 6.303186 0.000000 5.109009 5.816922 2.592665 4.908869 3.449827 2.163845 3.932851 7.146019 4.658819 1.093134 3.441970 2.180387 7.652555 8.166019 9.066599 9.498995 9.904584 5.024690 0.000000 3.025014 6.109536 4.560864 6.164042 3.930719 3.441004 3.441687 7.543816 5.401540 2.168895 2.185377 1.093860 8.439735 8.198430 9.812272 9.606699 10.341482 4.352943 2.517461 0.000000 8.137066 2.815735 4.751426 2.208098 4.291795 5.023882 5.284899 2.182596 2.830706 6.430583 6.612795 7.113440 1.089665 3.455462 2.188170 3.935363 3.454489 5.187362 7.114575 8.204834 0.000000 6.067331 2.525185 6.756943 4.787322 4.618531 6.043123 4.331140 2.167793 3.905801 6.979314 5.565156 6.784571 3.448663 1.094023 3.915797 2.190795 3.450232 3.387810 8.028776 7.732289 4.342993 0.000000 10.112452 4.687400 7.250334 4.714180 6.643965 7.505162 7.427996 3.415763 5.176646 8.898455 8.812948 9.480004 2.166354 3.917431 1.095354 3.438589 2.177796 7.073485 9.615441 10.573458 2.507291 5.011097 0.000000 8.552724 4.538913 8.715192 6.363167 6.878386 8.240644 6.801359 3.426733 5.853264 9.320887 8.074773 9.253845 3.940732 2.170046 3.439720 1.095020 2.183133 5.901291 10.328144 10.228862 5.030365 2.522750 4.347824 0.000000 10.296487 5.332794 8.910252 6.334596 7.665235 8.822177 8.033796 3.905686 6.328507 10.107012 9.415045 10.374362 3.452794 3.440894 2.179612 2.181726 1.094990 7.361611 10.985902 11.433379 4.357540 4.359206 2.511305 2.517949 0.000000 6.589932 3.698955 1.019967 1.684780 2.487961 1.953651 3.901818 4.570426 2.331653 3.241398 4.649930 4.402171 4.556911 5.901470 5.908684 6.989417 6.997145 4.608347 3.587109 5.367155 3.775075 6.223134 6.260440 7.996672 8.009550 0.000000 C13H9BrO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.0412999999998 AuxInfo=1/0/N:17,15,16,13,14,12,10,7,11,8,5,6,9,1,3,4,2/E:(2,3)(4,5)/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:26BrOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3s5;s5;s2;s2s4s5;s6;s1s7;s10s11;s8;s8;s13;s14;s15s16;s7;s10;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5746953 0.1673461 0.1296066 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= 7140 NPrTT= 36684 LenC2= 6378 LenP2D= 21193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 189 RedAO= T EigKep= 5.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -738.653172946783 -738.601648381675 0.051524565109 -738.811132268977 -0.209483887303 -738.819046456802 -0.007914187825 -738.918107524302 -0.099061067500 -738.923562884639 -0.005455360336 -738.924778881893 -0.001215997254 -738.924872244248 -0.000093362356 -738.924898706412 -0.000026462164 -738.924899541266 -0.000000834854 -738.924899698355 -0.000000157089 -738.924899713403 -0.000000015048 -738.924899714940 -0.000000001537 -738.924899715085 -0.000000000145 -738.924899715095 -0.000000000010 -738.924899715107 -0.000000000012 -738.924899715 16 7.265396297047e+02 -3.815621205341e+03 1.301471101406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=164757736. IVT= 128341 IEndB= 128341 NGot= 939524096 MDV= 778195766 LenX= 778195766 LenY= 778159604 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523643 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=164637413. 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= 17955 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.47D-15 1.23D-09 XBig12= 6.04D+02 1.19D+01. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.47D-15 1.23D-09 XBig12= 1.32D+02 3.44D+00. 78 vectors produced by pass 2 Test12= 9.47D-15 1.23D-09 XBig12= 8.94D-01 1.72D-01. 78 vectors produced by pass 3 Test12= 9.47D-15 1.23D-09 XBig12= 5.72D-04 2.92D-03. 68 vectors produced by pass 4 Test12= 9.47D-15 1.23D-09 XBig12= 1.59D-07 6.28D-05. 17 vectors produced by pass 5 Test12= 9.47D-15 1.23D-09 XBig12= 1.52D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.23D-09 XBig12= 1.77D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 402 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.603 -6.513 200.726 -0.090 -0.133 60.155 458.255 10.033 442.818 -0.290 -0.299 86.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1429.500S Sat Mar 3 05:42:31 2018 -18.84386 -18.79632 -18.79327 -10.06472 -9.99775 -9.99122 -9.97291 -9.95073 -9.94209 -9.94078 -9.92960 -9.92597 -9.92545 -9.92402 -9.92215 -9.92143 -1.04432 -0.98975 -0.96185 -0.81638 -0.79666 -0.76102 -0.73151 -0.70072 -0.69484 -0.68148 -0.62978 -0.59887 -0.57008 -0.56018 -0.53523 -0.50880 -0.48370 -0.46666 -0.45565 -0.44705 -0.43752 -0.42855 -0.41398 -0.41163 -0.40662 -0.39362 -0.38294 -0.35924 -0.35732 -0.35170 -0.34867 -0.33458 -0.33089 -0.31973 -0.31641 -0.31045 -0.26926 -0.26289 -0.25970 -0.25609 -0.24432 -0.23067 -0.21158 -0.11153 -0.05557 -0.05492 -0.05471 -0.04737 -0.01690 0.03669 0.04019 0.04844 0.05293 0.07689 0.08424 0.09435 0.09594 0.11867 0.12557 0.12884 0.13280 0.13610 0.14809 0.15755 0.16365 0.18077 0.18296 0.20003 0.20943 0.21528 0.22704 0.23060 0.24703 0.25424 0.26215 0.26518 0.27586 0.28112 0.28334 0.31068 0.31745 0.32624 0.33012 0.33232 0.33657 0.34407 0.34683 0.35151 0.35751 0.35952 0.36987 0.37108 0.37602 0.38281 0.38554 0.39355 0.40094 0.40227 0.40345 0.40546 0.41510 0.42791 0.44728 0.44937 0.45267 0.46926 0.47154 0.47244 0.48781 0.49857 0.50974 0.53188 0.57267 0.58825 0.59423 0.60095 0.60808 0.61639 0.64319 0.67868 0.68923 0.69702 0.69789 0.70902 0.71830 0.74309 0.79498 0.79714 0.85195 0.86372 0.89701 0.91277 0.92208 0.93061 0.94870 0.96388 0.97220 0.99608 1.01296 1.03013 1.03711 1.06824 1.08542 1.12236 1.12696 1.14761 1.18333 1.20933 1.27880 1.30214 1.35599 1.40804 1.46533 1.65228 1.72951 1.73345 7.58143 22.23191 22.27842 22.45750 22.50910 22.53077 22.53915 22.56659 22.61056 22.64349 22.66007 22.66619 22.74722 22.75665 41.48965 41.52418 41.52761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O O C C C C C C C C C C C C C H H H H H H H H H 0.011568 -0.300348 -0.398918 -0.334917 0.083170 0.160156 -0.249905 0.387942 0.237257 -0.328098 -0.229319 -0.146524 -0.314860 -0.399872 -0.208534 -0.194120 -0.242597 0.281265 0.266292 0.256379 0.309704 0.257231 0.233220 0.235120 0.234194 0.394516 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O C C C C C C C C C C C C C 0.011568 -0.300348 -0.004402 -0.334917 0.083170 0.160156 0.031360 0.387942 0.237257 -0.061806 -0.229319 0.109854 -0.005156 -0.142642 0.024686 0.041000 -0.008403 0.00000 7.10712748e-01 -5.06545287e-01 3.04896834e-03 2.69603072e+02 -6.51280163e+00 2.00725765e+02 -8.97510434e-02 -1.33049604e-01 6.01552472e+01 -5.3535 -0.0004 0.0004 0.0005 2.2364 6.5949 22.0535 43.8162 56.0370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0064 43.7996 56.0368 81.7603 130.1816 150.3154 151.8847 234.5802 250.1710 258.8505 281.5683 316.7924 374.9509 409.6650 431.2240 435.1486 469.4859 500.3728 521.6702 576.1277 605.9065 612.4339 664.4814 688.7222 692.4100 746.3661 762.9717 765.9243 788.9962 824.9748 843.7552 850.5055 856.8433 909.1529 927.3128 965.4795 979.8298 987.0073 998.5823 1019.9638 1047.0826 1066.5209 1081.8003 1131.3771 1157.3162 1172.0875 1191.8919 1210.8918 1250.2725 1266.2168 1310.8534 1356.7885 1384.4392 1394.6680 1398.4607 1443.2978 1452.9697 1469.2692 1549.2178 1567.0561 1591.0875 1607.8647 1634.1484 3041.4286 3136.4215 3147.4850 3162.6182 3163.3362 3175.4666 3184.0088 3187.7952 3215.9671 3.9979 6.0043 9.0510 8.6066 8.6137 5.8740 7.5872 7.5387 5.6363 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