Gaussian 09 GINC-KIMIK2025 CBGUSER 000271212 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 315.9470999999998 0 1 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24743.inp" -scrdir="/scratch/" chk=000271212.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 000271212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 14 14 15 8 13 4 5 16 17 6 8 7 10 7 9 11 12 13 18 14 19 15 20 13 21 15 22 23 1.9039 1.911 1.5071 1.5111 1.1091 1.1091 1.4329 1.3831 1.4297 1.385 1.4689 1.3871 1.3878 1.4064 1.4055 1.0899 1.4069 1.087 1.4057 1.0876 1.3931 1.0931 1.3958 1.0897 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 16 3 3 6 3 3 7 4 4 7 5 5 6 1 1 4 6 6 13 5 5 14 7 7 15 8 8 13 2 2 9 10 10 15 11 11 14 3 3 3 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 5 16 17 16 17 17 6 8 8 7 10 10 7 9 9 6 11 11 4 12 12 13 18 18 14 19 19 15 20 20 13 21 21 9 12 12 15 22 22 14 23 23 102.9105 111.7643 111.7637 112.2468 112.2461 106.0704 110.4679 129.7816 119.7505 110.3227 129.0341 120.6432 108.0102 120.8499 131.1399 108.2887 120.667 131.0443 119.9298 119.8656 120.2046 117.6867 121.0862 121.2272 118.3512 121.2713 120.3775 118.3803 121.087 120.5326 118.8736 120.1712 120.9552 118.5214 118.8439 122.6347 121.0786 119.1902 119.7312 120.8797 119.3253 119.795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 1 1 4 4 6 6 18 18 5 5 19 19 7 7 20 20 8 8 21 21 10 10 22 22 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 6 8 6 8 6 8 7 10 7 10 7 10 7 9 7 9 1 12 1 12 6 11 6 11 14 19 14 19 5 11 5 11 13 18 13 18 15 20 15 20 13 21 13 21 2 12 2 12 15 22 15 22 14 23 14 23 2 9 2 9 11 23 11 23 0.0011 -179.9999 -120.6458 59.3532 120.6469 -59.3542 -0.0001 179.9994 120.3155 -59.6849 -120.3147 59.6849 -0.0017 179.9994 179.9993 0.0003 0.003 -179.999 -179.9982 -0.0001 -0.0008 -179.9992 179.9995 0.0011 -179.9997 0.0 -0.0002 179.9996 0.0016 179.9997 -179.9997 -0.0015 -0.0018 -179.9991 179.9996 0.0023 -0.0015 179.999 -179.9995 0.001 179.9995 -0.0001 0.0014 -179.9982 179.9982 0.0031 -0.0044 -179.9995 -0.0003 179.9996 179.9999 -0.0001 0.001 -179.9991 -179.9995 0.0004 -179.998 -0.003 0.0016 179.9966 0.0 180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 5460 NPrTT= 27337 LenC2= 5219 LenP2D= 18167. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 2.93D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00916 0.01330 0.01504 0.01575 0.01704 0.01816 0.02049 0.02062 0.02082 0.02084 0.02099 0.02104 0.02138 0.02148 0.02161 0.02177 0.02181 0.02200 0.04882 0.07041 0.08531 0.09328 0.15218 0.16000 0.16000 0.16000 0.16001 0.16008 0.16995 0.17946 0.21621 0.22008 0.22631 0.23638 0.24044 0.24568 0.24786 0.25000 0.25001 0.25292 0.30257 0.30746 0.32680 0.32698 0.34427 0.34820 0.34848 0.34927 0.35091 0.35149 0.35386 0.36181 0.38015 0.40796 0.41747 0.42096 0.43759 0.44940 0.45781 0.46736 0.46914 0.47722 0.49009 RFO step: Lambda=-1.79415753D-05. 1 2 3 0.00103821 0.00000251 0.00000000 0.00000178 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.70545 3.70852 2.86949 2.87897 2.09367 2.09367 2.70576 2.64721 2.70138 2.65509 2.78790 2.66615 2.66751 2.67645 2.66729 2.06655 2.68149 2.07122 2.67420 2.07120 2.66820 2.06492 2.67784 2.07076 2.07046 1.79345 1.94880 1.94880 1.96235 1.96235 1.85109 1.92610 2.28091 2.07618 1.92270 2.25932 2.10117 1.88915 2.11707 2.27696 1.89337 2.10752 2.28229 2.09356 2.07458 2.11505 2.05473 2.12195 2.10650 2.07525 2.11102 2.09692 2.07082 2.11503 2.09734 2.06485 2.10704 2.11129 2.07559 2.06911 2.13848 2.10620 2.08837 2.08862 2.10541 2.08872 2.08905 0.00000 3.14159 -2.10704 1.03455 2.10704 -1.03455 0.00000 -3.14159 2.09771 -1.04388 -2.09771 1.04388 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00041 0.00020 -0.00002 0.00005 -0.00009 -0.00009 -0.00054 -0.00027 -0.00078 0.00022 0.00001 0.00045 0.00014 -0.00095 -0.00104 -0.00026 -0.00093 -0.00012 -0.00083 -0.00018 0.00057 -0.00032 0.00031 -0.00011 -0.00008 -0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00008 -0.00005 0.00038 -0.00032 0.00002 -0.00007 0.00005 0.00005 0.00012 -0.00017 0.00006 0.00000 -0.00006 -0.00049 -0.00023 0.00072 -0.00032 0.00007 0.00025 -0.00004 -0.00008 0.00012 -0.00005 -0.00011 0.00016 -0.00069 0.00051 0.00018 0.00010 -0.00060 0.00050 -0.00001 0.00015 -0.00014 0.00005 0.00016 -0.00022 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 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 0.00000 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 0.00022 -0.00182 0.00017 0.00047 -0.00017 -0.00017 -0.00162 -0.00066 -0.00141 0.00036 -0.00106 0.00091 0.00060 -0.00264 -0.00217 0.00009 -0.00174 0.00033 -0.00179 0.00021 0.00062 -0.00012 0.00131 -0.00009 0.00000 -0.00144 -0.00037 -0.00037 0.00050 0.00050 0.00110 0.00086 0.00098 -0.00183 0.00061 -0.00043 -0.00018 -0.00007 0.00107 -0.00099 0.00005 0.00069 -0.00074 -0.00143 -0.00205 0.00349 -0.00216 0.00110 0.00106 -0.00010 -0.00014 0.00024 -0.00073 0.00026 0.00048 -0.00381 0.00207 0.00174 -0.00069 -0.00256 0.00325 0.00002 0.00008 -0.00009 0.00031 0.00009 -0.00040 0.00000 0.00000 0.00045 0.00045 -0.00045 -0.00045 0.00000 0.00000 -0.00106 -0.00106 0.00106 0.00106 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00374 0.00397 0.00009 0.00009 -0.00026 -0.00026 -0.00041 0.00011 -0.00136 0.00066 0.00097 0.00091 0.00030 -0.00038 -0.00106 -0.00101 -0.00105 -0.00060 -0.00076 -0.00072 0.00147 -0.00115 0.00009 -0.00026 -0.00019 0.00077 -0.00028 -0.00028 -0.00057 -0.00057 0.00085 -0.00083 0.00121 -0.00038 -0.00037 0.00000 0.00037 0.00026 -0.00009 -0.00017 0.00017 -0.00051 0.00034 -0.00135 0.00043 0.00092 0.00027 -0.00085 0.00058 -0.00006 -0.00063 0.00069 0.00036 -0.00121 0.00085 -0.00080 0.00171 -0.00091 0.00110 -0.00118 0.00008 -0.00013 0.00127 -0.00115 -0.00003 0.00145 -0.00142 0.00000 0.00000 0.00035 0.00035 -0.00035 -0.00035 0.00000 0.00000 -0.00015 -0.00015 0.00015 0.00015 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 0.00000 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 0.00396 0.00215 0.00026 0.00056 -0.00043 -0.00043 -0.00203 -0.00055 -0.00277 0.00102 -0.00009 0.00181 0.00090 -0.00302 -0.00324 -0.00092 -0.00279 -0.00027 -0.00255 -0.00051 0.00210 -0.00127 0.00140 -0.00035 -0.00019 -0.00067 -0.00064 -0.00064 -0.00007 -0.00007 0.00195 0.00003 0.00218 -0.00221 0.00023 -0.00043 0.00019 0.00019 0.00097 -0.00116 0.00022 0.00018 -0.00040 -0.00279 -0.00162 0.00441 -0.00189 0.00025 0.00164 -0.00016 -0.00077 0.00093 -0.00038 -0.00095 0.00133 -0.00461 0.00378 0.00083 0.00041 -0.00374 0.00332 -0.00011 0.00135 -0.00124 0.00028 0.00154 -0.00181 0.00000 0.00000 0.00080 0.00080 -0.00080 -0.00080 0.00000 0.00000 -0.00121 -0.00121 0.00121 0.00121 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 0.00000 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 3.70941 3.71067 2.86974 2.87953 2.09324 2.09324 2.70373 2.64666 2.69861 2.65611 2.78781 2.66796 2.66841 2.67343 2.66405 2.06563 2.67870 2.07094 2.67165 2.07068 2.67030 2.06365 2.67924 2.07041 2.07026 1.79278 1.94816 1.94815 1.96228 1.96228 1.85303 1.92613 2.28309 2.07397 1.92293 2.25889 2.10136 1.88934 2.11805 2.27580 1.89359 2.10770 2.28189 2.09077 2.07295 2.11946 2.05284 2.12220 2.10814 2.07509 2.11025 2.09785 2.07045 2.11407 2.09867 2.06025 2.11081 2.11212 2.07600 2.06538 2.14181 2.10609 2.08972 2.08738 2.10569 2.09026 2.08724 0.00000 -3.14159 -2.10624 1.03536 2.10624 -1.03536 0.00000 3.14159 2.09650 -1.04509 -2.09650 1.04509 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001043 0.000256 0.005354 0.001038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.973609e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 14 14 15 8 13 4 5 16 17 6 8 7 10 7 9 11 12 13 18 14 19 15 20 13 21 15 22 23 1.9608 1.9625 1.5185 1.5235 1.1079 1.1079 1.4318 1.4008 1.4295 1.405 1.4753 1.4109 1.4116 1.4163 1.4115 1.0936 1.419 1.096 1.4151 1.096 1.4119 1.0927 1.4171 1.0958 1.0956 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 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 4 4 4 5 5 16 3 3 6 3 3 7 4 4 7 5 5 6 1 1 4 6 6 13 5 5 14 7 7 15 8 8 13 2 2 9 10 10 15 11 11 14 3 3 3 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 5 16 17 16 17 17 6 8 8 7 10 10 7 9 9 6 11 11 4 12 12 13 18 18 14 19 19 15 20 20 13 21 21 9 12 12 15 22 22 14 23 23 102.7573 111.6579 111.658 112.4342 112.4342 106.0594 110.3574 130.6865 118.9561 110.1624 129.4496 120.388 108.2406 121.2994 130.46 108.4823 120.7522 130.7655 119.9521 118.8645 121.1834 117.7276 121.5788 120.6936 118.9028 120.9526 120.1446 118.6494 121.1821 120.1685 118.3074 120.7244 120.9683 118.9224 118.5514 122.5261 120.6763 119.6546 119.6691 120.6313 119.675 119.6937 -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 = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002 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 5 5 16 16 17 17 4 4 16 16 17 17 3 3 8 8 3 3 6 6 3 3 10 10 3 3 7 7 4 4 9 9 4 4 7 7 5 5 6 6 1 1 4 4 6 6 18 18 5 5 19 19 7 7 20 20 8 8 21 21 10 10 22 3 3 3 3 3 3 3 3 3 3 3 3 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 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 6 8 6 8 6 8 7 10 7 10 7 10 7 9 7 9 1 12 1 12 6 11 6 11 14 19 14 19 5 11 5 11 13 18 13 18 15 20 15 20 13 21 13 21 2 12 2 12 15 22 15 22 14 23 14 23 2 9 2 9 11 23 11 0.0 -180.0 -120.7245 59.2755 120.7244 -59.2756 0.0 180.0 120.1899 -59.8101 -120.1899 59.8101 0.0 -180.0 180.0 0.0001 -0.0001 179.9999 179.9999 -0.0001 0.0 180.0 -180.0 0.0 -180.0 0.0 0.0 180.0 0.0 -180.0 180.0 0.0 0.0 180.0001 -179.9999 0.0001 0.0 -180.0 180.0 0.0 -180.0 0.0001 0.0 -179.9999 179.9998 -0.0001 -0.0003 -180.0002 0.0 180.0 -180.0 -0.0001 0.0 180.0 180.0 0.0 -179.9999 0.0001 0.0001 180.0 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.9470999999998 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.711608 0.000000 3.333846 6.176150 0.000000 2.857562 4.685969 1.507066 0.000000 4.791531 6.496002 1.511064 2.360546 0.000000 4.200252 4.150832 2.415528 1.432916 2.349369 0.000000 5.179319 5.462443 2.414108 2.347833 1.429684 1.468861 0.000000 1.903926 4.172114 2.617582 1.383107 3.725757 2.435804 3.656555 0.000000 4.734489 2.862261 3.729587 2.452712 3.712077 1.387114 2.600490 2.830563 0.000000 5.940911 7.810416 2.614851 3.724830 1.384971 3.664773 2.445523 5.067619 4.977842 0.000000 6.558627 6.037307 3.728797 3.711552 2.448270 2.600136 1.387812 4.968997 3.292740 2.843442 0.000000 2.875673 2.856816 3.868672 2.418263 4.716279 2.801824 4.248415 1.406359 2.455197 6.099694 5.375232 0.000000 4.172072 1.911030 4.266940 2.774989 4.682005 2.389825 3.816469 2.410528 1.405513 6.035350 4.671288 1.393090 0.000000 7.176430 8.211143 3.852962 4.695429 2.397493 4.228901 2.781763 6.077723 5.355218 1.406866 2.436785 6.925173 6.597786 0.000000 7.436837 7.442081 4.280717 4.691509 2.785166 3.823613 2.399245 6.038749 4.674228 2.440240 1.405650 6.625089 6.031175 1.395768 0.000000 3.282948 6.727146 1.109079 2.177343 2.186857 3.182156 3.183282 2.988820 4.425585 2.992344 4.428773 4.293502 4.840821 4.288736 4.861759 0.000000 3.282908 6.727144 1.109076 2.177332 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147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21284 0.79495 1.34550 0.97373 1.35556 0.49218 0.19466 0.54371 0.02876 0.01167 0.02079 1.21310 0.79243 1.16808 1.14492 1.35899 0.35533 0.33522 0.55024 0.01899 0.01788 0.01922 1.17418 0.81410 0.72055 0.69122 0.85978 0.91748 0.93593 0.19010 0.14670 0.25925 1.17433 0.81372 0.75352 0.37675 0.91700 0.90632 0.78436 -0.20316 -0.14481 0.18199 1.17436 0.81374 0.75642 0.39979 0.93321 0.89945 0.76447 -0.10091 -0.16279 0.20521 1.17434 0.81368 0.75821 0.42918 0.92173 0.91919 0.77647 -0.04552 -0.19929 0.21839 1.17432 0.81371 0.75475 0.43488 0.90651 0.93236 0.78762 -0.06115 -0.12186 0.21929 1.17440 0.81382 0.73328 0.79949 0.94866 0.79388 0.83510 0.09586 -0.03234 0.28357 1.17429 0.81396 0.74845 0.53525 0.90343 0.95740 0.78864 0.03284 0.18675 0.21795 1.17432 0.81401 0.74943 0.55759 0.93013 0.94438 0.76840 0.05502 0.20395 0.23767 1.17433 0.81401 0.75061 0.53916 0.92641 0.94652 0.76561 0.06320 0.17192 0.23789 1.17433 0.81401 0.75336 0.50436 0.95159 0.89338 0.79387 0.18362 -0.08149 0.20282 1.17446 0.81395 0.74696 0.66726 0.87046 0.86094 0.82748 -0.00246 -0.00378 0.27528 1.17439 0.81413 0.75686 0.51056 0.94400 0.91832 0.75559 0.15249 -0.03810 0.24226 1.17438 0.81411 0.75540 0.51438 0.92592 0.93482 0.75967 0.04919 0.07215 0.24225 0.50293 0.23169 0.50293 0.23169 0.51389 0.22017 0.51973 0.22774 0.51950 0.23323 0.50940 0.22272 0.51853 0.24926 0.51860 0.24776 -2.5852 -0.3395 0.0001 2.6074 -100.9929 -98.9903 -109.7765 -0.7841 -0.0004 -0.0008 2.2603 4.2629 -6.5233 -0.7841 -0.0004 -0.0008 -215.3751 18.9629 -0.0039 -80.2160 -0.7633 -0.0009 -54.7301 0.8730 -0.0017 0.0017 -4215.8849 -2048.0692 -140.7335 -81.0256 0.0524 -63.6567 0.0533 0.0729 0.0627 -1065.0369 -828.5771 -395.3008 0.0126 0.0186 -15.7681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.9470999999998 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810511 0.000000 3.413955 6.274384 0.000000 2.924057 4.773934 1.518468 0.000000 4.881510 6.585965 1.523484 2.376642 0.000000 4.261068 4.231160 2.422512 1.431828 2.357353 0.000000 5.255758 5.539979 2.421948 2.355631 1.429511 1.475293 0.000000 1.960838 4.237333 2.653593 1.400845 3.762369 2.440214 3.676240 0.000000 4.803840 2.919378 3.763622 2.477824 3.740264 1.410864 2.620760 2.843063 0.000000 6.055758 7.913191 2.648625 3.762293 1.405011 3.690472 2.459583 5.127905 5.019131 0.000000 6.656797 6.104775 3.761623 3.741004 2.469752 2.624628 1.411588 5.005509 3.312545 2.862022 0.000000 2.920981 2.914373 3.917182 2.454159 4.764782 2.827687 4.283304 1.416315 2.475678 6.168868 5.420013 0.000000 4.237837 1.962466 4.313744 2.811546 4.722440 2.415750 3.843950 2.428195 1.411471 6.091692 4.699327 1.411950 0.000000 7.301854 8.313073 3.899550 4.744718 2.432031 4.269046 2.813980 6.145344 5.402686 1.418985 2.460501 7.001039 6.657911 0.000000 7.555647 7.519662 4.328502 4.735815 2.821046 3.858647 2.431178 6.094429 4.705805 2.464405 1.415125 6.686334 6.072915 1.417051 0.000000 3.357893 6.823824 1.107923 2.185184 2.199268 3.187103 3.190668 3.023245 4.457410 3.027952 4.461486 4.339489 4.886078 4.336695 4.911117 0.000000 3.357896 6.823822 1.107924 2.185184 2.199268 3.187103 3.190667 3.023246 4.457410 3.027952 4.461485 4.339489 4.886077 4.336694 4.911117 1.770345 0.000000 5.897294 3.020514 4.612889 3.476062 4.280362 2.191428 2.947063 3.936578 1.093571 5.403649 3.153369 3.462258 2.182646 5.507880 4.560721 5.326761 5.326761 0.000000 6.182251 8.762629 2.946259 4.316469 2.181614 4.538039 3.459535 5.587255 5.919893 1.096041 3.958022 6.770371 6.877679 2.185608 3.455838 3.075610 3.075610 6.400560 0.000000 7.188285 5.655216 4.610992 4.280898 3.469371 2.947863 2.189967 5.384604 3.148809 3.958032 1.096029 5.520486 4.553991 3.452596 2.182378 5.329071 5.329070 2.635670 5.054008 0.000000 3.022967 3.016606 4.829516 3.443783 5.799752 3.920381 5.374317 2.186630 3.463280 7.198171 6.507079 1.092711 2.185271 8.075667 7.779025 5.148824 5.148824 4.360752 7.741107 6.569206 0.000000 8.227841 9.398155 4.814567 5.782670 3.425372 5.363258 3.909742 7.179229 6.492495 2.180129 3.448629 8.079066 7.753688 1.095801 2.178545 5.149426 5.149425 6.558668 2.511573 4.351034 9.148136 0.000000 8.622662 8.132592 5.423050 5.769474 3.916615 4.782451 3.426213 7.101864 5.450729 3.452654 2.176743 7.593442 6.853092 2.178677 1.095638 5.991137 5.991137 5.116052 4.354384 2.508361 8.682047 2.502200 0.000000 0.3486748 0.2362734 0.1409615 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= 165 165 165 166 166 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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= 5460 NPrTT= 27337 LenC2= 5213 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -526.066301195063 -526.130013788708 -0.063712593646 -526.255462266166 -0.125448477458 -526.256796123265 -0.001333857099 -526.263196391447 -0.006400268182 -526.263646019851 -0.000449628404 -526.263669147564 -0.000023127713 -526.263673385065 -0.000004237501 -526.263673526299 -0.000000141234 -526.263673573041 -0.000000046743 -526.263673575747 -0.000000002706 -526.263673576453 -0.000000000706 -526.263673576507 -0.000000000054 -526.263673576514 -0.000000000006 -526.263673577 14 5.064178557856e+02 -2.850821870484e+03 9.981914960182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288910. IVT= 105284 IEndB= 105284 NGot= 939524096 MDV= 838648507 LenX= 838648507 LenY= 838619842 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.01709046e+00 -1.33583870e-01 3.39562609e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.006866462 -0.019287566 0.000001167 0.013677058 0.013558550 -0.000000388 -0.000760551 -0.006422082 -0.000000673 -0.011160614 0.003292644 0.000003611 0.011103336 0.003117326 -0.000001233 -0.007608980 -0.015443048 -0.000001782 0.008969635 -0.013820791 0.000004626 0.001023641 0.009996282 -0.000002310 0.003860849 0.011840172 0.000004482 -0.006323085 -0.003706636 0.000000216 -0.004005554 0.010596615 -0.000002040 0.012782492 -0.009241216 0.000001664 -0.008052100 0.003648584 -0.000005929 -0.011735673 -0.007747417 0.000000649 -0.001442043 0.013101353 -0.000000594 0.000189461 0.000034728 -0.000681235 0.000189158 0.000032723 0.000680001 0.000765393 0.002695008 -0.000001328 -0.002038060 -0.005455925 0.000000654 0.001184530 0.005430771 -0.000000553 0.000064341 0.000693773 0.000000713 -0.004266127 0.000011130 0.000000150 -0.003283569 0.003075022 0.000000130 0.019287566 0.006502238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -526.268709607233 -526.268753690887 -0.000044083655 -526.268742648438 0.000011042449 -526.268761190135 -0.000018541697 -526.268761568053 -0.000000377918 -526.268761603659 -0.000000035605 -526.268761611280 -0.000000007621 -526.268761611808 -0.000000000528 -526.268761611852 -0.000000000044 -526.268761611861 -0.000000000010 -526.268761612 10 5.058434540806e+02 -2.833249579414e+03 9.897191341249e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288910. IVT= 105284 IEndB= 105284 NGot= 939524096 MDV= 838648507 LenX= 838648507 LenY= 838619842 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.977272 -9.976607 -9.938580 -9.938310 -9.935987 -9.931060 -9.926962 -9.926601 -9.925522 -9.919357 -9.918293 -9.917735 -9.917604 -0.835174 -0.799916 -0.775849 -0.756834 -0.729013 -0.705046 -0.680865 -0.666057 -0.635191 -0.591798 -0.545573 -0.538756 -0.530329 -0.474166 -0.459825 -0.451120 -0.421207 -0.417325 -0.401883 -0.399709 -0.394088 -0.379604 -0.372865 -0.357804 -0.341200 -0.335193 -0.330656 -0.316085 -0.307538 -0.300551 -0.286283 -0.265753 -0.260571 -0.249232 -0.234820 -0.224606 -0.212853 -0.081569 -0.068869 -0.062428 -0.044413 -0.038223 -0.018605 0.030402 0.039909 0.044945 0.048855 0.052623 0.055825 0.067661 0.082902 0.101839 0.112775 0.117809 0.118532 0.130674 0.141895 0.147459 0.164234 0.169555 0.183024 0.197113 0.200745 0.212436 0.213498 0.236835 0.241828 0.253339 0.253404 0.271686 0.285731 0.288177 0.296231 0.298727 0.316888 0.321850 0.322729 0.335393 0.346740 0.347388 0.358037 0.359509 0.360938 0.370225 0.374753 0.386745 0.387208 0.395126 0.398027 0.403455 0.404706 0.423549 0.424123 0.429763 0.434715 0.446042 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0.57789 -0.42114 -0.38224 -0.13877 0.10791 -0.69161 -1.34458 -0.42744 -0.00001 2.47607 -0.04504 0.49008 2.01849 -1.37129 1.64546 -1.15978 0.27836 -1.59593 -2.24464 -0.13965 0.11692 -0.06804 0.00622 -0.05495 -0.01460 0.08533 -0.09797 -0.00331 0.01108 -0.06907 0.07169 -0.01812 -0.01502 -0.04638 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21439 0.78921 1.33656 0.96895 1.35558 0.49953 0.21038 0.55265 0.02870 0.01166 0.02164 1.21453 0.78680 1.16258 1.13728 1.35921 0.36523 0.34373 0.55690 0.01909 0.01778 0.02003 1.17420 0.81411 0.72070 0.69545 0.85052 0.91505 0.93827 0.18601 0.14586 0.25557 1.17435 0.81374 0.75305 0.39970 0.90981 0.90350 0.78181 -0.19571 -0.14565 0.18822 1.17439 0.81377 0.75483 0.42434 0.92483 0.89569 0.76247 -0.09846 -0.15790 0.20672 1.17437 0.81371 0.75665 0.45445 0.91495 0.91335 0.77462 -0.04300 -0.19656 0.22219 1.17434 0.81374 0.75325 0.45790 0.89988 0.92717 0.78477 -0.06280 -0.13067 0.22216 1.17449 0.81383 0.73495 0.80106 0.93489 0.77125 0.82884 0.07720 0.00404 0.27713 1.17432 0.81398 0.74877 0.54723 0.89558 0.95204 0.78432 0.02936 0.18015 0.22201 1.17436 0.81403 0.74903 0.56966 0.91953 0.93800 0.76402 0.05487 0.19517 0.24221 1.17436 0.81404 0.75028 0.55199 0.91804 0.93750 0.76159 0.05991 0.16697 0.24202 1.17436 0.81404 0.75448 0.51887 0.95100 0.88319 0.78969 0.18110 -0.07928 0.20994 1.17453 0.81396 0.74800 0.67339 0.85862 0.84170 0.82092 0.00010 0.00873 0.27208 1.17443 0.81415 0.75671 0.52433 0.93850 0.90880 0.75102 0.14712 -0.03189 0.24630 1.17442 0.81414 0.75538 0.52686 0.92009 0.92691 0.75464 0.04527 0.07302 0.24591 0.50308 0.23083 0.50308 0.23083 0.51165 0.22477 0.51567 0.23789 0.51564 0.24286 0.50855 0.22035 0.51542 0.25512 0.51542 0.25419 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 Br Br C C C C C C C C C C C C C H H H H H H H H 0.010734 0.016848 -0.695734 0.417183 0.299342 0.215273 0.160265 -0.417683 -0.347768 -0.420879 -0.376711 -0.197383 -0.212026 -0.229461 -0.236629 0.266083 0.266083 0.263577 0.246440 0.241500 0.271095 0.229463 0.230388 0.00000 -1.10202468e+00 -1.05807806e-01 3.98228887e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8011 -0.2689 0.0001 2.8139 -101.1221 -99.4114 -110.4055 -0.6768 -0.0003 -0.0007 2.5242 4.2349 -6.7592 -0.6768 -0.0003 -0.0007 -224.3450 19.8003 -0.0062 -83.9156 0.0520 -0.0001 -56.5934 0.8034 -0.0020 0.0018 -4317.7193 -2114.3425 -142.2373 -82.4415 0.0500 -62.4595 0.0614 0.0691 0.0730 -1096.1121 -853.1796 -408.1955 0.0176 0.0196 -15.5289 0 -526.2687616 7.871E-9 6.189E-4 1.8767179,3.1485743,-5.0252922,-0.503185,-0.0002419,-0.0005121 C01 [X(C13H8Br2)] -1.1020247 -0.1058078 0.0000398 @ 0.000048090 -0.000416214 0.000000031 0.000284154 0.000005200 -0.000000015 -0.000128558 -0.000329612 -0.000000104 -0.000117183 -0.000377717 0.000000064 0.000471884 0.000916924 -0.000000021 0.000161112 -0.001021846 0.000000022 -0.000154927 -0.000818565 0.000000085 -0.000084930 0.002409150 -0.000000217 0.001233588 0.000853763 0.000000037 -0.000924462 0.000578956 0.000000042 -0.000974551 0.000218705 0.000000015 0.001074930 -0.001801779 0.000000015 -0.002257903 0.000211277 0.000000097 0.000338901 -0.001139581 0.000000046 0.001071196 0.000563410 -0.000000091 0.000020444 0.000161543 0.000004206 0.000020556 0.000161621 -0.000004118 -0.000007763 -0.000272354 -0.000000099 0.000125504 0.000085542 -0.000000034 0.000070036 -0.000207590 0.000000012 -0.000274057 0.000219566 0.000000008 0.000089933 0.000169197 0.000000005 -0.000085993 -0.000169595 0.000000015 315.9470999999998 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271212 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C13H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 315.9470999999998 0 1 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25086.inp" -scrdir="/scratch/" chk=000271212-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 000271212 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 79 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 (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| 0.002398 0.000626 0.007387 0.002339 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.293181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 811.4182248007 168 382 168 50 50 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 23 23 23 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 0 315.9470999999998 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.810511 0.000000 3.413955 6.274383 0.000000 2.924057 4.773933 1.518468 0.000000 4.881511 6.585965 1.523484 2.376643 0.000000 4.261069 4.231159 2.422512 1.431828 2.357354 0.000000 5.255758 5.539980 2.421947 2.355631 1.429511 1.475293 0.000000 1.960838 4.237333 2.653593 1.400845 3.762370 2.440214 3.676241 0.000000 4.803840 2.919378 3.763622 2.477824 3.740264 1.410864 2.620761 2.843063 0.000000 6.055758 7.913191 2.648625 3.762293 1.405010 3.690472 2.459582 5.127905 5.019131 0.000000 6.656798 6.104776 3.761623 3.741004 2.469752 2.624628 1.411588 5.005510 3.312546 2.862022 0.000000 2.920981 2.914372 3.917183 2.454159 4.764783 2.827687 4.283305 1.416315 2.475678 6.168868 5.420013 0.000000 4.237837 1.962466 4.313744 2.811545 4.722440 2.415750 3.843951 2.428195 1.411471 6.091692 4.699327 1.411949 0.000000 7.301854 8.313073 3.899550 4.744717 2.432030 4.269046 2.813979 6.145343 5.402686 1.418985 2.460501 7.001039 6.657911 0.000000 7.555648 7.519663 4.328502 4.735815 2.821046 3.858647 2.431178 6.094429 4.705805 2.464405 1.415125 6.686334 6.072916 1.417051 0.000000 3.357893 6.823823 1.107923 2.185184 2.199268 3.187103 3.190667 3.023244 4.457410 3.027952 4.461486 4.339489 4.886077 4.336694 4.911117 0.000000 3.357896 6.823821 1.107923 2.185184 2.199268 3.187103 3.190667 3.023245 4.457410 3.027951 4.461486 4.339489 4.886076 4.336694 4.911117 1.770344 0.000000 5.897294 3.020514 4.612888 3.476061 4.280362 2.191427 2.947064 3.936578 1.093571 5.403649 3.153369 3.462258 2.182646 5.507880 4.560721 5.326760 5.326761 0.000000 6.182251 8.762629 2.946259 4.316469 2.181613 4.538039 3.459535 5.587255 5.919893 1.096041 3.958022 6.770371 6.877679 2.185608 3.455838 3.075610 3.075610 6.400559 0.000000 7.188285 5.655217 4.610992 4.280898 3.469370 2.947863 2.189967 5.384604 3.148809 3.958031 1.096029 5.520486 4.553992 3.452595 2.182377 5.329071 5.329070 2.635671 5.054008 0.000000 3.022967 3.016605 4.829516 3.443782 5.799752 3.920381 5.374317 2.186630 3.463280 7.198170 6.507079 1.092711 2.185271 8.075667 7.779025 5.148823 5.148823 4.360752 7.741106 6.569206 0.000000 8.227841 9.398155 4.814567 5.782670 3.425372 5.363258 3.909742 7.179229 6.492495 2.180129 3.448629 8.079066 7.753688 1.095801 2.178545 5.149426 5.149425 6.558668 2.511574 4.351033 9.148136 0.000000 8.622663 8.132592 5.423050 5.769474 3.916614 4.782451 3.426213 7.101864 5.450729 3.452654 2.176742 7.593442 6.853093 2.178676 1.095637 5.991136 5.991136 5.116052 4.354383 2.508361 8.682047 2.502199 0.000000 C13H8Br2 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 0 315.9470999999998 AuxInfo=1/0/N:14,15,10,11,3,9,12,5,13,7,6,4,8,2,1/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:23BrBrCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s5s6;s1s4;s6;s5;s7;s8;s2s9s12;s10;s11s14;s3;s3;s9;s10;s11;s12;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3486748 0.2362733 0.1409615 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= 5460 NPrTT= 27337 LenC2= 5213 LenP2D= 18081. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 3.19D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -526.088339982636 -526.144139773827 -0.055799791191 -526.259306161718 -0.115166387891 -526.260633341036 -0.001327179318 -526.268165674220 -0.007532333185 -526.268714201877 -0.000548527656 -526.268736515996 -0.000022314119 -526.268741627859 -0.000005111863 -526.268741810977 -0.000000183118 -526.268741868300 -0.000000057322 -526.268741871986 -0.000000003686 -526.268741872760 -0.000000000774 -526.268741872837 -0.000000000078 -526.268741872837 0.000000000000 -526.268741873 14 5.058435671035e+02 -2.833249775497e+03 9.897192417201e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289182. IVT= 105556 IEndB= 105556 NGot= 939524096 MDV= 838648235 LenX= 838648235 LenY= 838619570 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523694 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190738. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 8.19D-15 1.39D-09 XBig12= 5.97D+02 1.77D+01. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.19D-15 1.39D-09 XBig12= 9.47D+01 1.88D+00. 69 vectors produced by pass 2 Test12= 8.19D-15 1.39D-09 XBig12= 8.62D-01 1.76D-01. 69 vectors produced by pass 3 Test12= 8.19D-15 1.39D-09 XBig12= 8.53D-04 3.44D-03. 58 vectors produced by pass 4 Test12= 8.19D-15 1.39D-09 XBig12= 2.76D-07 5.00D-05. 14 vectors produced by pass 5 Test12= 8.19D-15 1.39D-09 XBig12= 3.03D-11 5.88D-07. 2 vectors produced by pass 6 Test12= 8.19D-15 1.39D-09 XBig12= 4.05D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.784 -3.674 210.154 0.004 0.013 63.134 464.183 2.147 421.322 0.015 0.019 95.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1270.300S 2018-03-16T05:28:11.000+01:00 -9.97727 -9.97660 -9.93858 -9.93831 -9.93598 -9.93106 -9.92696 -9.92660 -9.92552 -9.91935 -9.91829 -9.91773 -9.91760 -0.83517 -0.79992 -0.77585 -0.75684 -0.72901 -0.70505 -0.68086 -0.66606 -0.63519 -0.59180 -0.54557 -0.53875 -0.53033 -0.47417 -0.45982 -0.45112 -0.42121 -0.41732 -0.40188 -0.39971 -0.39409 -0.37960 -0.37286 -0.35779 -0.34120 -0.33519 -0.33066 -0.31608 -0.30754 -0.30056 -0.28629 -0.26576 -0.26055 -0.24923 -0.23481 -0.22461 -0.21285 -0.08157 -0.06886 -0.06243 -0.04441 -0.03822 -0.01860 0.03041 0.03993 0.04494 0.04892 0.05263 0.05583 0.06765 0.08292 0.10185 0.11279 0.11781 0.11853 0.13068 0.14190 0.14747 0.16424 0.16956 0.18302 0.19712 0.20071 0.21246 0.21350 0.23685 0.24186 0.25334 0.25340 0.27174 0.28574 0.28828 0.29627 0.29873 0.31692 0.32184 0.32275 0.33539 0.34672 0.34737 0.35803 0.35952 0.36095 0.37022 0.37472 0.38676 0.38720 0.39512 0.39802 0.40346 0.40468 0.42357 0.42413 0.42978 0.43465 0.44604 0.45261 0.45402 0.46440 0.47431 0.48324 0.49984 0.51649 0.52601 0.53112 0.54476 0.55047 0.58383 0.60026 0.60678 0.63206 0.65117 0.66896 0.69826 0.72754 0.73408 0.77728 0.81174 0.83700 0.86587 0.91281 0.92270 0.94197 0.95438 0.96649 0.98362 1.00102 1.02092 1.06901 1.08980 1.13133 1.15636 1.18078 1.18202 1.22469 1.24032 1.30597 1.36201 1.42957 1.45606 7.39776 8.26201 22.25197 22.43115 22.50287 22.54710 22.57766 22.60641 22.63438 22.65562 22.69574 22.70208 22.72200 22.77778 22.80105 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 Br Br C C C C C C C C C C C C C H H H H H H H H 0.010676 0.016916 -0.695771 0.417231 0.299471 0.215179 0.160392 -0.417861 -0.347774 -0.420945 -0.376689 -0.197231 -0.212051 -0.229442 -0.236624 0.266072 0.266071 0.263572 0.246435 0.241476 0.271055 0.229451 0.230390 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br C C C C C C C C C C C C C 0.010676 0.016916 -0.163628 0.417231 0.299471 0.215179 0.160392 -0.417861 -0.084202 -0.174510 -0.135213 0.073824 -0.212051 0.000009 -0.006233 0.00000 1.10173598e+00 -1.06878631e-01 3.93840044e-05 2.59784017e+02 -3.67384325e+00 2.10154209e+02 4.44823081e-03 1.26829774e-02 6.31341179e+01 -1.9484 -1.1973 -0.0003 0.0003 0.0005 6.1449 70.8441 77.0456 104.4239 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 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 70.8437 77.0386 104.4235 111.2595 146.9525 194.2291 225.8438 261.1014 261.1862 301.2569 333.0759 423.5866 447.9989 480.1870 525.9589 542.7732 577.7161 583.4069 629.8082 685.0655 689.2162 734.7225 775.6227 776.0982 805.8417 840.1321 864.1422 871.3778 889.5027 931.0294 963.1792 990.3672 1010.3799 1028.7911 1075.0226 1102.9548 1131.8135 1159.5920 1170.6866 1187.3009 1195.6058 1222.3729 1266.1493 1298.2719 1358.0045 1380.1308 1397.4920 1425.1201 1431.2786 1460.1523 1470.5657 1554.3911 1591.5185 1599.1779 1622.4228 2983.9479 3025.8392 3124.3293 3131.2162 3144.2801 3162.7538 3163.5365 3177.5800 6.8236 4.3148 9.4351 21.7706 5.2172 3.4939 17.8299 7.5589 2.8563 3.8518 6.9724 2.8491 5.9994 3.3090 4.8507 4.9288 6.3228 3.9211 7.1566 7.8591 2.9948 1.8123 6.0310 1.8022 4.2694 6.0004 1.4482 1.3409 1.5083 1.8127 1.6729 1.3338 4.7595 2.4269 2.3010 1.9705 1.1423 2.2319 1.1664 1.6373 2.2372 1.9847 1.9915 1.5735 4.7422 6.5273 2.8966 1.3871 2.3663 2.7750 3.3465 8.4819 6.5869 9.3210 7.2936 1.0613 1.0987 1.0856 1.0898 1.0947 1.0991 1.0941 1.0931 0.0202 0.0151 0.0606 0.1588 0.0664 0.0777 0.5358 0.3036 0.1148 0.2060 0.4557 0.3012 0.7094 0.4495 0.7906 0.8555 1.2433 0.7863 1.6725 2.1731 0.8382 0.5764 2.1377 0.6396 1.6335 2.4953 0.6372 0.5999 0.7031 0.9258 0.9144 0.7708 2.8627 1.5134 1.5668 1.4123 0.8622 1.7682 0.9418 1.3599 1.8842 1.7472 1.8810 1.5626 5.1527 7.3253 3.3331 1.6598 2.8561 3.4859 4.2639 12.0743 9.8301 14.0445 11.3115 5.5676 5.9266 6.2438 6.2953 6.3767 6.4779 6.4513 6.5030 0.2201 0.0195 0.2370 0.0581 0.0436 1.0018 1.6018 0.9096 5.3848 2.7179 1.3319 4.1670 4.0315 4.3467 1.1349 0.1257 11.4105 13.3361 14.1065 49.0331 5.9341 23.6013 13.0575 62.7106 26.4367 17.2234 20.9475 1.3966 9.6689 2.3166 7.6723 0.0906 11.1122 30.2847 7.9117 9.7376 0.0571 30.5918 2.7239 0.8708 0.2120 2.4817 10.4608 0.7027 27.5664 0.3929 55.9426 17.1645 34.8621 12.5539 7.6695 108.7572 1.2752 81.6137 0.3065 6.1875 4.1556 2.8022 2.3430 26.2031 26.2659 9.5415 0.7485 35 35 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.09 0.00 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.14 0.00 0.00 -0.26 0.00 0.00 0.19 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 -0.15 0.00 0.00 0.29 0.00 0.00 0.12 -0.06 0.02 -0.14 0.06 -0.02 -0.14 0.00 0.00 -0.27 0.00 0.00 0.31 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 0.49 0.00 0.00 0.20 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 -0.26 0.00 0.00 -0.10 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.20 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.22 0.06 0.11 -0.35 -0.06 -0.11 -0.35 0.00 0.00 0.10 0.00 0.00 -0.36 0.00 0.00 0.40 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.39 0.16 -0.09 0.00 -0.15 0.04 0.00 -0.13 -0.01 0.00 -0.06 -0.11 0.00 -0.06 0.06 0.00 -0.02 -0.10 0.00 0.03 0.00 0.00 -0.04 -0.10 0.00 -0.04 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