Gaussian 09 GINC-KIMIK2124 CBGUSER 000034344 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 255.89359999999988 0 1 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32681.inp" -scrdir="/scratch/" chk=000034344.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000034344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 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 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 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 (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 1 2 3 3 3 4 4 4 6 7 7 8 9 9 9 10 10 10 5 6 5 6 9 5 7 10 8 8 11 12 13 14 15 16 17 18 1.9059 1.8979 1.395 1.3949 1.4988 1.3949 1.3948 1.4953 1.3949 1.3948 1.0868 1.0872 1.0953 1.0951 1.0913 1.0949 1.0951 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 7 1 1 3 2 2 3 4 4 8 6 6 7 3 3 3 13 13 14 4 4 4 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 9 9 7 10 10 3 4 4 3 8 8 8 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 119.9917 120.2767 119.7316 120.0147 122.2089 117.7764 120.298 119.7074 119.9946 121.8914 118.1078 120.0008 119.9899 121.1093 118.9008 120.0083 121.075 118.9167 109.969 111.3724 114.9088 109.1131 107.8192 103.344 110.7592 110.7526 111.7993 109.7784 106.7987 106.7989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 3 3 4 4 11 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 1 4 1 4 2 8 2 8 13 14 15 13 14 15 1 3 1 3 8 11 8 11 16 17 18 16 17 18 7 12 7 12 6 12 6 12 179.9965 -0.0047 -0.0035 179.9953 180.0 0.0 0.0 180.0 -77.7537 43.3309 160.3951 102.2463 -136.6691 -19.6049 -179.9918 0.0095 -0.006 179.9953 -0.0095 179.9892 -179.9959 0.0028 -61.0269 61.02 179.9945 118.9592 -118.9939 -0.0195 180.0 0.0062 0.0 -179.9938 0.0047 179.9987 -179.994 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 3.00e-01 1.00e-07 1.00e-06 94 108 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 18 18 18 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= 2775 NPrTT= 13407 LenC2= 2738 LenP2D= 9954. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 5.05D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00265 0.01562 0.01607 0.02042 0.02154 0.02156 0.02157 0.02160 0.02173 0.02465 0.07014 0.07175 0.07192 0.07334 0.12880 0.14998 0.15934 0.16000 0.16014 0.16023 0.16055 0.16200 0.16250 0.18411 0.21759 0.22311 0.24524 0.24919 0.25013 0.27009 0.32252 0.33335 0.34119 0.34163 0.34184 0.34202 0.34336 0.35040 0.35118 0.35634 0.40095 0.41418 0.43931 0.45666 0.47183 0.51807 0.67540 RFO step: Lambda=-3.04068480D-08. 1 2 3 0.00156144 0.00000230 0.00000000 0.00000223 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.73293 3.72862 2.69345 2.68625 2.85988 2.67942 2.67956 2.86175 2.66215 2.66117 2.06954 2.06579 2.08864 2.08871 2.07782 2.08910 2.08929 2.08380 2.01038 2.11887 2.15393 2.03519 2.14847 2.09953 2.05465 2.05250 2.17604 2.11083 2.03111 2.14124 2.12151 2.07758 2.08410 2.08201 2.09903 2.10215 1.93238 1.93242 1.94748 1.86311 1.89300 1.89280 1.94432 1.94386 1.93331 1.85993 1.88993 1.88971 3.14123 -0.00016 -0.00028 3.14152 -3.14116 0.00031 0.00035 -3.14137 -1.02769 1.03518 -3.13797 2.11399 -2.10632 0.00372 -3.14150 -0.00012 0.00039 -3.14141 0.00026 3.14159 3.14156 -0.00030 -1.03142 1.04260 -3.13630 2.11048 -2.09868 0.00560 3.14129 -0.00017 -0.00019 3.14154 -0.00012 3.14135 -3.14144 0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00009 0.00004 0.00004 0.00003 -0.00008 -0.00004 -0.00007 0.00005 0.00000 -0.00002 0.00006 -0.00007 -0.00004 0.00003 -0.00004 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00008 0.00008 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00007 -0.00001 -0.00001 0.00002 -0.00012 0.00019 -0.00009 0.00005 0.00003 -0.00001 -0.00004 0.00006 -0.00012 0.00017 -0.00007 0.00022 -0.00016 -0.00007 -0.00022 -0.00013 -0.00307 -0.00310 -0.00287 -0.00301 -0.00304 -0.00281 0.00016 -0.00013 -0.00005 -0.00034 -0.00001 -0.00002 0.00019 0.00018 -0.00164 -0.00169 -0.00155 -0.00186 -0.00190 -0.00177 0.00003 0.00012 -0.00006 0.00003 0.00010 0.00001 0.00011 0.00003 0.00000 -0.00005 0.00005 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00007 -0.00006 0.00002 0.00003 -0.00005 0.00006 -0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00008 0.00003 -0.00002 0.00000 0.00001 -0.00010 -0.00004 0.00009 -0.00002 0.00002 -0.00005 0.00001 0.00028 -0.00009 0.00006 -0.00032 -0.00020 -0.00009 0.00003 0.00014 0.00025 0.00032 0.00020 0.00000 0.00008 -0.00005 -0.00020 0.00017 -0.00016 0.00021 -0.00008 0.00006 -0.00011 0.00002 -0.00148 -0.00143 -0.00138 -0.00145 -0.00139 -0.00134 0.00028 0.00005 0.00018 -0.00006 -0.00009 0.00014 -0.00022 0.00001 0.00003 0.00003 -0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00003 -0.00005 0.00004 -0.00001 0.00000 0.00004 -0.00005 -0.00002 0.00006 -0.00006 0.00000 -0.00004 0.00009 -0.00005 0.00001 -0.00005 0.00003 0.00004 -0.00006 0.00002 -0.00004 0.00000 0.00005 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00002 0.00001 0.00002 -0.00003 0.00002 -0.00011 0.00009 -0.00013 0.00013 0.00002 0.00001 -0.00010 0.00007 0.00016 0.00007 -0.00001 -0.00009 -0.00036 -0.00015 -0.00019 0.00002 -0.00283 -0.00278 -0.00268 -0.00301 -0.00296 -0.00286 -0.00004 0.00004 -0.00021 -0.00013 -0.00008 0.00003 0.00008 0.00020 -0.00313 -0.00311 -0.00293 -0.00331 -0.00329 -0.00311 0.00032 0.00017 0.00012 -0.00003 0.00001 0.00016 -0.00011 0.00004 3.73296 3.72865 2.69341 2.68627 2.85989 2.67941 2.67952 2.86173 2.66209 2.66120 2.06953 2.06579 2.08868 2.08866 2.07780 2.08916 2.08923 2.08381 2.01034 2.11896 2.15388 2.03520 2.14842 2.09956 2.05469 2.05244 2.17605 2.11078 2.03111 2.14129 2.12150 2.07762 2.08406 2.08199 2.09907 2.10213 1.93239 1.93244 1.94745 1.86313 1.89289 1.89289 1.94418 1.94399 1.93332 1.85995 1.88984 1.88977 3.14138 -0.00008 -0.00029 3.14143 -3.14152 0.00016 0.00016 -3.14135 -1.03052 1.03240 -3.14064 2.11098 -2.10928 0.00086 -3.14154 -0.00008 0.00018 -3.14154 0.00017 -3.14156 -3.14154 -0.00010 -1.03455 1.03949 -3.13923 2.10718 -2.10197 0.00250 -3.14158 -0.00001 -0.00007 3.14151 -0.00011 3.14150 -3.14155 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.005322 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126341e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 6 7 7 8 9 9 9 10 10 10 5 6 5 6 9 5 7 10 8 8 11 12 13 14 15 16 17 18 1.9754 1.9731 1.4253 1.4215 1.5134 1.4179 1.418 1.5144 1.4087 1.4082 1.0952 1.0932 1.1053 1.1053 1.0995 1.1055 1.1056 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 7 1 1 3 2 2 3 4 4 8 6 6 7 3 3 3 13 13 14 4 4 4 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 9 9 7 10 10 3 4 4 3 8 8 8 11 11 7 12 12 13 14 15 14 15 15 16 17 18 17 18 18 115.1864 121.4023 123.4113 116.6077 123.0981 120.2942 117.7228 117.5995 124.6777 120.9415 116.3743 122.6842 121.5535 119.0365 119.41 119.2904 120.2654 120.4441 110.7173 110.7197 111.5821 106.7484 108.4611 108.4493 111.4012 111.375 110.7704 106.5664 108.2852 108.2721 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 2 2 3 3 4 4 11 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 1 4 1 4 2 8 2 8 13 14 15 13 14 15 1 3 1 3 8 11 8 11 16 17 18 16 17 18 7 12 7 12 6 12 6 179.979 -0.009 -0.0162 179.9959 -179.9751 0.0179 0.0199 -179.9871 -58.8826 59.3115 -179.7922 121.1227 -120.6832 0.213 -179.9947 -0.0067 0.0225 -179.9895 0.0148 -180.0004 -180.0019 -0.0171 -59.0961 59.7368 -179.6968 120.9217 -120.2454 0.321 -180.0175 -0.01 -0.0107 179.9967 -0.0066 179.9859 -179.9914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.89359999999988 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.746017 0.000000 2.874276 2.888817 0.000000 2.865898 4.686951 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-0.04455 -0.08191 -0.03312 0.06250 0.07446 0.03315 0.00959 -0.05954 0.04618 -0.04890 0.03448 -0.01570 -0.02243 0.08328 -0.11869 0.02546 0.07920 -0.04718 -0.14119 -0.06167 0.20546 0.07975 0.08240 -0.00913 0.10680 -0.50491 -0.46658 0.62750 0.12553 1.06532 0.26696 -0.45167 1.47646 0.99144 0.04564 -0.31982 -0.06255 -0.50822 -0.15238 0.20353 0.57266 0.55737 0.17621 -0.31632 0.22422 -0.23762 -0.15959 0.08206 -0.14437 0.00382 -0.35954 -0.50273 -0.01804 0.18822 0.29368 -0.14606 -0.08373 -0.09040 0.45022 0.67343 -0.16136 -0.08398 0.04172 0.19496 0.33828 -0.22898 0.07882 0.05613 -0.37140 0.25857 -0.33052 0.28743 -1.35650 -0.46362 -0.32021 0.76482 -0.71338 1.06282 -1.30851 -0.13835 1.23380 -0.32656 0.65317 0.28845 0.38526 0.59284 0.07472 0.13445 -0.09085 -0.06091 -0.03102 0.01832 -0.09808 -0.05996 -0.05998 -0.03959 0.01960 0.00001 -0.00003 -0.00012 -0.00009 -0.00020 -0.00014 -0.00026 -0.00010 0.01047 -0.01041 -0.02261 0.03600 -0.05068 0.05535 0.07985 0.00784 0.07495 0.06116 -0.01623 0.03706 -0.00917 -0.07023 0.02482 -0.04038 -0.18294 -0.13093 0.07631 -0.09234 0.07485 -0.00080 0.00031 -0.02770 0.01871 -0.00150 0.00060 0.00003 -0.00075 0.00062 0.00040 0.00443 0.00002 0.00175 -0.01035 0.00045 -0.01027 -0.00189 -0.03060 -0.04073 -0.01776 -0.00235 -0.09953 -0.08128 -0.00468 0.03998 -0.03881 0.00659 0.09009 -0.04473 -0.00315 -0.00914 0.09161 -0.00840 0.01087 -0.01111 -0.09291 -0.01670 -0.02938 0.00741 0.05966 0.05649 0.00706 -0.03129 0.01468 -0.02809 0.01203 -0.00746 0.00049 -0.00285 0.02489 0.01422 0.01535 -0.00281 0.00153 -0.02352 0.08369 0.06464 -0.10355 0.00199 -0.04782 -0.00538 0.15781 0.00969 -0.08893 0.22419 0.10202 -0.07082 -0.11054 -0.76053 0.17466 0.02918 0.08533 0.01500 -0.51452 0.70276 0.29763 -0.67558 -0.58004 -0.03441 -0.07285 0.06891 0.01247 0.00184 0.00466 0.00632 0.00889 0.00304 0.00434 0.00406 -0.00082 0.00046 0.00070 -0.00096 0.00116 0.00061 0.00383 0.00029 -0.00898 -0.00179 0.00514 0.00126 -0.00584 0.01634 0.01163 0.00301 0.02074 0.00556 0.00212 0.03229 -0.00644 -0.05616 0.01749 -0.01225 -0.11207 -0.09578 0.05986 -0.10061 0.05244 -0.00151 0.00110 -0.02792 0.03881 -0.00344 0.00109 0.00239 -0.02331 0.00555 -0.00570 0.06745 0.00665 -0.04867 -0.11830 0.00138 -0.09391 -0.02224 -0.95423 -0.76389 0.00280 -0.05153 -1.06301 -0.48646 0.02537 0.33737 -0.39199 -0.07303 0.64818 -0.98214 0.47237 0.38045 0.94032 -0.13427 0.08649 -0.24194 -1.35366 0.22725 -0.06364 -0.05964 -0.23763 0.14636 -0.09423 -0.40056 -0.01450 -0.06037 -0.24305 0.08266 -0.42845 0.24297 -0.26713 -0.01440 -0.40977 -0.00985 0.02798 -0.40991 1.11022 0.63035 -0.30557 0.38131 0.43146 -0.08705 0.01974 0.31949 -0.21628 -1.39739 -0.55399 -0.11307 0.76130 1.44229 -0.12170 0.37788 -0.54181 0.28112 0.98527 -1.29705 -1.45927 0.83092 0.65080 0.32603 0.39666 -0.34939 -0.04016 0.00655 -0.01151 -0.11913 -0.10002 -0.06107 -0.07778 -0.00637 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21250 0.79412 1.22963 1.09790 1.34790 0.39094 0.29035 0.54527 0.02321 0.01798 0.02338 1.21234 0.79452 0.93926 1.38005 1.35636 0.16500 0.52628 0.54593 0.00917 0.02508 0.01985 1.17433 0.81391 0.75741 0.31422 0.90908 0.92186 0.78275 -0.39632 -0.09523 0.15647 1.17435 0.81395 0.76042 0.31845 0.92429 0.91480 0.76937 -0.07817 -0.37295 0.17916 1.17438 0.81380 0.73106 0.78767 0.89148 0.83826 0.85593 0.11313 0.04235 0.29607 1.17440 0.81389 0.73646 0.74064 0.78018 0.95324 0.84772 -0.07022 0.19254 0.28912 1.17435 0.81402 0.75339 0.53155 0.92039 0.93573 0.77978 0.13390 0.18057 0.24602 1.17436 0.81403 0.75730 0.48803 0.93453 0.93024 0.76649 0.02366 0.06824 0.21876 1.17413 0.81425 0.72103 0.73677 0.94439 0.88050 0.93606 0.23077 0.15005 0.23976 1.17414 0.81426 0.72294 0.73552 0.87727 0.94143 0.93701 0.13608 0.26297 0.23382 0.51845 0.22893 0.51664 0.23085 0.50930 0.22962 0.51030 0.24013 0.51172 0.24123 0.51039 0.23772 0.51038 0.23780 0.51574 0.25107 -1.0633 -0.9369 0.0062 1.4172 -77.3996 -72.0405 -80.3106 3.8548 0.0604 0.1093 -0.8160 4.5430 -3.7270 3.8548 0.0604 0.1093 -41.5970 -64.1487 -0.7175 -9.7281 -19.9758 0.6417 -12.8927 -14.8490 0.5052 0.0529 -2001.8656 -994.5883 -113.5486 120.9784 2.3506 105.9028 1.9920 -0.9789 -1.7310 -498.5928 -368.4750 -202.4299 1.1900 -0.1947 39.8812 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.880680 0.000000 2.924586 2.966143 0.000000 2.916805 4.810665 2.518248 0.000000 1.975383 4.260307 1.425313 1.417886 0.000000 4.231883 1.973103 1.421500 2.839524 2.403464 0.000000 4.233258 4.221552 2.865503 1.417960 2.412869 2.430805 0.000000 4.766097 2.889167 2.483546 2.466488 2.790742 1.408747 1.408230 0.000000 3.165935 3.297364 1.513385 3.894142 2.563139 2.584603 4.378608 3.884729 0.000000 3.196559 6.324181 3.910915 1.514375 2.578527 4.353791 2.543685 3.848043 5.137855 0.000000 5.088739 5.054599 3.960622 2.171957 3.410503 3.421750 1.095151 2.167279 5.473758 2.735912 0.000000 5.859265 2.953379 3.467056 3.455171 3.883903 2.175300 2.176738 1.093170 4.758926 4.719807 2.499943 0.000000 3.017548 4.048690 2.166882 4.227349 2.873252 3.311403 4.872786 4.523084 1.105259 5.318683 5.947500 5.427348 0.000000 3.023687 4.043482 2.166940 4.229477 2.876116 3.309018 4.873054 4.521487 1.105296 5.322096 5.947768 5.424864 1.774078 0.000000 4.265176 2.680381 2.173355 4.690053 3.477246 2.705559 4.905291 4.111810 1.099533 6.043643 5.980849 4.796071 1.788918 1.788815 0.000000 3.070544 6.820081 4.268060 2.176524 2.908875 4.871856 3.284275 4.504691 5.342081 1.105506 3.513771 5.403760 5.579878 5.295865 6.302165 0.000000 3.080034 6.819485 4.270427 2.176273 2.912558 4.871321 3.280165 4.501473 5.346285 1.105607 3.507373 5.399288 5.296692 5.590593 6.304321 1.772429 0.000000 4.297581 6.765511 4.684632 2.166486 3.479081 4.846603 2.627822 4.034827 6.028607 1.102702 2.353946 4.711462 6.267492 6.268679 6.855530 1.789704 1.789638 0.000000 1.3146379 0.3260312 0.2621015 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2775 NPrTT= 13407 LenC2= 2733 LenP2D= 9886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 5.70D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -335.762664693828 -335.817883988702 -0.055219294874 -335.962552509711 -0.144668521009 -335.964067898597 -0.001515388886 -335.966362947487 -0.002295048890 -335.966606984700 -0.000244037213 -335.966624687097 -0.000017702398 -335.966625041148 -0.000000354050 -335.966625141719 -0.000000100571 -335.966625155354 -0.000000013635 -335.966625157582 -0.000000002228 -335.966625157625 -0.000000000043 -335.966625157632 -0.000000000007 -335.966625158 13 3.170792668014e+02 -1.664594923684e+03 5.638597711282e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25678749. IVT= 62010 IEndB= 62010 NGot= 4160749568 MDV= 4136036828 LenX= 4136036828 LenY= 4136022463 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.18344441e-01 -3.68617135e-01 2.43092085e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012493500 0.015517675 -0.000616459 0.024686546 -0.000778803 -0.000514712 0.020247468 0.030227993 0.003125997 -0.025418907 -0.009392286 -0.000335046 0.005905703 -0.014817676 0.000049477 -0.013860964 -0.013564437 0.000099319 0.010778846 -0.003543446 0.000024974 0.007016388 -0.014632623 -0.000232196 0.001567011 0.010747085 0.006269715 -0.006474378 -0.004289826 -0.000042396 -0.004229302 -0.003133887 0.000013797 0.004685726 -0.002938519 0.000018958 -0.000928517 0.006000897 -0.005067333 -0.007817320 0.004906746 -0.000736606 0.007196320 -0.006424850 -0.002147476 -0.005851909 0.005692606 0.002588606 -0.005818999 0.005654472 -0.002514583 0.000809789 -0.005231119 0.000015965 0.030227993 0.009421762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -335.977280104798 -335.977295119606 -0.000015014808 -335.977295115511 0.000000004095 -335.977295126241 -0.000000010730 -335.977295128909 -0.000000002668 -335.977295129045 -0.000000000136 -335.977295129048 -0.000000000003 -335.977295129055 -0.000000000007 -335.977295129 8 3.164889619214e+02 -1.648255731554e+03 5.560031131256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25677346. IVT= 62010 IEndB= 62010 NGot= 4160749568 MDV= 4136036828 LenX= 4136036828 LenY= 4136022463 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= 7021 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 O O O O O O O O O O O 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 -9.970934 -9.970581 -9.948210 -9.940251 -9.927153 -9.924615 -9.903969 -9.900534 -0.820541 -0.771989 -0.747350 -0.718158 -0.691470 -0.638127 -0.624084 -0.551522 -0.533515 -0.454993 -0.452387 -0.405046 -0.396430 -0.384104 -0.377487 -0.375963 -0.365120 -0.346264 -0.332612 -0.328109 -0.319064 -0.294027 -0.269212 -0.261826 -0.254464 -0.228906 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-0.44184 -0.12663 -0.29700 0.00165 0.09893 -0.27232 0.00327 -0.15006 -0.55262 0.01031 -0.03348 -0.20705 -0.00261 0.14435 -0.02573 1.08686 0.15893 -0.43114 0.45827 -0.39414 0.04989 -0.11129 -0.01231 -0.44127 -1.32137 -0.42135 -0.29048 0.92205 -0.00323 -1.34736 -0.57228 -0.00683 -0.64479 0.91753 -1.21558 1.41959 0.57619 0.63780 0.32296 0.46989 -0.32574 -0.03937 -0.01261 -0.01051 -0.10441 -0.10006 -0.05152 -0.07167 -0.00124 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21408 0.78524 1.22370 1.09368 1.34426 0.40276 0.30491 0.56000 0.02468 0.01771 0.02522 1.21433 0.78698 0.92970 1.37348 1.35605 0.18222 0.54232 0.55849 0.00834 0.02508 0.02048 1.17440 0.81395 0.75787 0.35875 0.88748 0.91334 0.77695 -0.34226 -0.09544 0.17418 1.17441 0.81400 0.75965 0.35657 0.91440 0.89748 0.76588 -0.08646 -0.33138 0.18648 1.17453 0.81379 0.73725 0.79052 0.86627 0.80905 0.84399 0.10416 0.06268 0.28941 1.17453 0.81389 0.74126 0.74412 0.74286 0.94068 0.83615 -0.00819 0.13882 0.28309 1.17439 0.81406 0.75365 0.54780 0.91167 0.92818 0.77242 0.10769 0.17179 0.25095 1.17439 0.81407 0.75706 0.49885 0.92584 0.92213 0.76946 0.02477 0.07067 0.22321 1.17417 0.81427 0.72124 0.74315 0.94089 0.86546 0.93291 0.23875 0.14584 0.22586 1.17418 0.81429 0.72191 0.74342 0.86229 0.93891 0.93371 0.13379 0.26330 0.23406 0.51459 0.23970 0.51204 0.23403 0.50511 0.23665 0.50509 0.23655 0.50800 0.24959 0.50562 0.23937 0.50559 0.23936 0.51205 0.25842 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br C C C C C C C C H H H H H H H H 0.003761 0.002528 0.580770 0.548982 -0.491624 -0.407210 -0.432595 -0.180458 -0.802536 -0.819861 0.245712 0.253926 0.258249 0.258359 0.242417 0.255005 0.255043 0.229534 0.00000 -4.90679294e-01 -4.28419213e-01 -3.27197090e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2472 -1.0889 -0.0083 1.6557 -77.8764 -71.9401 -81.1189 4.3098 -0.0007 -0.0345 -0.8979 5.0384 -4.1405 4.3098 -0.0007 -0.0345 -50.6880 -62.1769 -1.5644 -10.1771 -20.4414 -0.5352 -14.7705 -13.8674 -0.1801 -0.1242 -2086.6146 -1025.3585 -115.9528 131.7559 -15.4895 117.9344 5.4451 -17.1620 6.9255 -520.8850 -387.4361 -209.0427 1.9581 -5.0939 42.4895 0 -335.9772951 5.109E-9 1.428E-5 -0.6675913,3.7459165,-3.0783252,3.2041994,-0.0005004,-0.0256485 C01 [X(C8H8Br2)] -0.4906793 -0.4284192 -0.003272 @ -0.000029991 0.000001555 0.000002127 -0.000004529 0.000014330 -0.000004183 0.000016660 0.000025466 0.000001845 -0.000002303 0.000051959 0.000000908 -0.000004427 -0.000052184 -0.000008273 -0.000018103 -0.000001272 -0.000002150 0.000000111 -0.000019397 0.000012049 0.000005783 0.000007846 0.000003048 0.000001747 -0.000028029 -0.000010160 0.000011640 0.000002901 -0.000022965 0.000004262 0.000002720 -0.000003050 -0.000001574 0.000000392 -0.000003508 0.000012171 -0.000000826 0.000005548 0.000008413 0.000000623 0.000002443 0.000003934 0.000002531 0.000006686 0.000000596 -0.000011364 0.000013145 -0.000001366 0.000001645 0.000012732 -0.000003023 0.000001103 -0.000006243 255.89359999999988 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000034344 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8Br2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 255.89359999999988 0 1 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1344.inp" -scrdir="/scratch/" chk=000034344-Freq.chk nprocshared=8 mem=31GB #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 000034344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 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 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 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 (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| 0.000145 0.000041 0.011230 0.003253 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.559640e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 439.7863187046 118 262 118 35 35 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.880680 0.000000 2.924587 2.966143 0.000000 2.916806 4.810666 2.518248 0.000000 1.975383 4.260307 1.425314 1.417886 0.000000 4.231884 1.973103 1.421500 2.839525 2.403465 0.000000 4.233259 4.221552 2.865503 1.417960 2.412869 2.430805 0.000000 4.766097 2.889168 2.483546 2.466488 2.790742 1.408748 1.408229 0.000000 3.165935 3.297363 1.513385 3.894142 2.563140 2.584604 4.378608 3.884730 0.000000 3.196560 6.324182 3.910915 1.514375 2.578528 4.353791 2.543685 3.848042 5.137856 0.000000 5.088740 5.054600 3.960622 2.171958 3.410504 3.421751 1.095151 2.167279 5.473759 2.735912 0.000000 5.859266 2.953380 3.467056 3.455171 3.883903 2.175301 2.176737 1.093170 4.758926 4.719807 2.499942 0.000000 3.017549 4.048690 2.166883 4.227349 2.873252 3.311402 4.872786 4.523085 1.105260 5.318683 5.947500 5.427349 0.000000 3.023688 4.043481 2.166940 4.229477 2.876115 3.309017 4.873054 4.521487 1.105295 5.322096 5.947768 5.424864 1.774078 0.000000 4.265176 2.680381 2.173355 4.690053 3.477246 2.705559 4.905291 4.111810 1.099533 6.043643 5.980849 4.796071 1.788918 1.788814 0.000000 3.070544 6.820081 4.268060 2.176524 2.908875 4.871856 3.284276 4.504691 5.342082 1.105507 3.513772 5.403760 5.579879 5.295865 6.302165 0.000000 3.080034 6.819485 4.270427 2.176273 2.912558 4.871321 3.280166 4.501473 5.346286 1.105607 3.507373 5.399288 5.296692 5.590593 6.304320 1.772429 0.000000 4.297581 6.765512 4.684632 2.166486 3.479081 4.846604 2.627823 4.034827 6.028607 1.102701 2.353947 4.711462 6.267492 6.268679 6.855530 1.789704 1.789637 0.000000 C8H8Br2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.89359999999988 AuxInfo=1/0/N:10,9,7,8,4,3,6,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s1s3s4;s2s3;s4;s6s7;s3;s4;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.3146374 0.3260311 0.2621015 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= 2775 NPrTT= 13407 LenC2= 2733 LenP2D= 9886. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 118 RedAO= T EigKep= 5.70D-04 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 118 118 118 118 118 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -335.799028065307 -335.844402760897 -0.045374695590 -335.971695215950 -0.127292455053 -335.972779447689 -0.001084231739 -335.976800870046 -0.004021422357 -335.977276101331 -0.000475231285 -335.977290943252 -0.000014841922 -335.977292446492 -0.000001503240 -335.977292560243 -0.000000113750 -335.977292572477 -0.000000012234 -335.977292575180 -0.000000002703 -335.977292575413 -0.000000000233 -335.977292575424 -0.000000000011 -335.977292575420 0.000000000004 -335.977292575 14 3.164889522666e+02 -1.648255626293e+03 5.560030627464e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25677538. IVT= 62202 IEndB= 62202 NGot= 4160749568 MDV= 4136036636 LenX= 4136036636 LenY= 4136022271 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749266 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25669187. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.10D-15 1.75D-09 XBig12= 3.11D+02 9.50D+00. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.10D-15 1.75D-09 XBig12= 5.38D+01 1.32D+00. 54 vectors produced by pass 2 Test12= 5.10D-15 1.75D-09 XBig12= 3.59D-01 6.94D-02. 54 vectors produced by pass 3 Test12= 5.10D-15 1.75D-09 XBig12= 1.84D-04 1.97D-03. 37 vectors produced by pass 4 Test12= 5.10D-15 1.75D-09 XBig12= 3.35D-08 2.66D-05. 7 vectors produced by pass 5 Test12= 5.10D-15 1.75D-09 XBig12= 4.69D-12 2.84D-07. 2 vectors produced by pass 6 Test12= 5.10D-15 1.75D-09 XBig12= 9.66D-16 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.199 -0.861 127.499 -0.012 0.004 51.711 306.420 6.817 236.952 -0.018 0.020 77.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT393.800S Tue May 2 04:55:30 2017 -9.97094 -9.97058 -9.94822 -9.94025 -9.92715 -9.92462 -9.90397 -9.90053 -0.82054 -0.77199 -0.74735 -0.71816 -0.69147 -0.63813 -0.62409 -0.55152 -0.53352 -0.45499 -0.45239 -0.40505 -0.39643 -0.38411 -0.37749 -0.37596 -0.36512 -0.34626 -0.33261 -0.32811 -0.31906 -0.29403 -0.26921 -0.26182 -0.25446 -0.22891 -0.21925 -0.06853 -0.05783 -0.05220 -0.03498 0.02845 0.04000 0.04303 0.04601 0.05203 0.05820 0.07815 0.11198 0.11313 0.13048 0.14610 0.15149 0.15333 0.16090 0.16728 0.18350 0.18618 0.21578 0.22673 0.23926 0.25183 0.27005 0.27496 0.27554 0.29297 0.29588 0.32588 0.33445 0.35443 0.35633 0.35875 0.36807 0.38373 0.39616 0.39729 0.40162 0.42135 0.43016 0.43652 0.43942 0.44806 0.44865 0.47446 0.48297 0.52914 0.53646 0.56548 0.58563 0.60759 0.68912 0.69538 0.76859 0.78561 0.79699 0.90121 0.93527 0.94548 0.96419 1.04952 1.05968 1.06379 1.07658 1.09391 1.11177 1.13290 1.17237 1.22507 1.32000 1.38592 7.72450 8.17618 22.26815 22.53613 22.54831 22.61923 22.62948 22.65924 22.67161 22.78081 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br C C C C C C C C H H H H H H H H 0.003752 0.002501 0.580477 0.549112 -0.491516 -0.407095 -0.432652 -0.180432 -0.802460 -0.819924 0.245710 0.253922 0.258253 0.258361 0.242400 0.255010 0.255048 0.229533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br C C C C C C C C 0.003752 0.002501 0.580477 0.549112 -0.491516 -0.407095 -0.186942 0.073490 -0.043446 -0.080333 0.00000 -3.28589598e-01 5.62586357e-01 2.44895523e-04 1.73199433e+02 -8.61418860e-01 1.27498709e+02 -1.21065123e-02 4.40633903e-03 5.17108016e+01 -9.1207 -0.0002 0.0002 0.0005 4.7917 6.1836 71.9881 103.9764 135.0353 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 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 71.9729 103.9760 135.0342 146.7556 168.0906 227.4625 239.6726 251.3903 278.3001 297.7733 359.3885 478.2466 507.7006 548.7308 550.8537 599.9599 713.8013 739.1784 812.4943 919.4662 950.5037 990.7561 1015.7860 1038.0788 1039.2573 1046.6495 1151.1875 1209.0182 1266.0475 1341.7380 1368.1952 1400.5009 1402.7503 1429.0505 1463.2187 1468.4443 1470.0522 1472.8635 1564.2464 1581.7533 2984.7158 2991.7921 3063.9341 3066.8188 3093.9429 3121.6928 3142.7563 3175.8167 4.0482 3.5642 1.0724 22.5118 1.0289 4.6605 3.6975 10.0115 4.6269 4.1199 3.5082 3.0908 3.7382 5.8761 3.9566 5.5919 4.1875 6.3815 1.2809 2.8783 1.3409 1.4845 7.6810 1.7487 1.4985 1.5293 1.5280 1.7032 3.0422 6.6470 4.0398 1.2757 1.2152 2.2134 1.0444 1.1836 1.0437 1.1188 5.3588 8.1568 1.0370 1.0390 1.0971 1.0972 1.0996 1.0972 1.0895 1.0961 0.0124 0.0227 0.0115 0.2857 0.0171 0.1421 0.1251 0.3728 0.2111 0.2152 0.2670 0.4165 0.5677 1.0424 0.7074 1.1859 1.2571 2.0543 0.4982 1.4337 0.7137 0.8585 4.6695 1.1103 0.9536 0.9870 1.1930 1.4668 2.8730 7.0503 4.4556 1.4742 1.4088 2.6632 1.3174 1.5037 1.3289 1.4299 7.7255 12.0239 5.4432 5.4792 6.0684 6.0800 6.2017 6.2997 6.3401 6.5136 0.1108 0.5007 0.7243 0.0050 0.3427 1.3099 9.6729 1.6340 4.4795 0.0989 0.9699 0.6782 0.0470 0.2772 4.7375 30.9262 1.6217 31.1175 36.4463 14.9930 0.0368 65.2645 37.4424 0.4669 6.9866 9.0453 5.5707 3.4817 3.4638 11.8665 27.2762 27.4884 11.3857 31.3616 14.5457 32.1077 13.8302 28.3148 21.9069 7.9539 21.0987 10.5292 12.6900 10.3303 19.2848 7.5762 8.3874 5.3317 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.35 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.04 0.28 -0.08 -0.23 -0.28 0.09 -0.23 0.00 0.00 -0.70 -0.07 -0.02 0.08 0.07 0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.32 0.00 0.00 -0.18 0.00 0.00 -0.37 -0.05 0.06 0.11 0.05 -0.06 0.11 0.00 0.00 0.19 -0.17 0.06 0.41 0.17 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