Gaussian 09 GINC-KIMIK2078 CBGUSER 000286731 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 397.7055999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8310.inp" -scrdir="/scratch/" chk=000286731.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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 4 5 6 7 7 7 8 8 8 10 11 13 13 14 14 13 14 9 10 11 12 9 11 13 9 10 14 12 12 15 16 17 18 1.9678 1.9678 1.7167 1.7082 1.7082 1.7032 1.4092 1.4074 1.4874 1.4092 1.4074 1.4874 1.4002 1.4002 1.1091 1.1084 1.1084 1.1091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 9 9 10 3 3 7 4 4 8 5 5 7 6 6 10 1 1 1 7 7 15 2 2 2 8 8 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 13 10 14 14 7 8 8 8 12 12 7 12 12 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 117.5986 121.6712 120.7294 117.5985 121.6716 120.7291 118.5781 118.5785 122.8419 121.0085 118.0771 120.9135 121.0086 118.0772 120.9134 119.9343 119.9345 120.1312 110.4105 106.464 106.5688 113.1743 113.5303 106.2158 110.4105 106.5691 106.4638 113.5309 113.1738 106.2156 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 10 10 14 14 9 9 14 14 9 9 9 10 10 10 4 4 8 8 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 3 8 3 8 5 12 5 12 1 15 16 1 15 16 3 7 3 7 4 12 4 12 2 17 18 2 17 18 6 11 6 11 6 10 6 10 178.9589 -0.5866 -1.3613 179.0932 -179.4691 0.1955 0.8479 -179.4874 -89.7819 150.994 29.815 89.888 -29.3361 -150.5151 -178.9592 0.5862 1.3616 -179.093 179.47 -0.1948 -0.8476 179.4876 89.7831 -29.8145 -150.9934 -89.8861 150.5163 29.3373 0.162 -179.8457 179.8364 -0.1713 -0.1625 179.8452 -179.8368 0.1709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5671 NPrTT= 25923 LenC2= 5095 LenP2D= 15937. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 1.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00933 0.00936 0.01537 0.01563 0.01965 0.01980 0.01999 0.02042 0.02063 0.02080 0.02297 0.05998 0.07097 0.07417 0.07445 0.14239 0.15304 0.15582 0.16000 0.16000 0.16027 0.21346 0.22028 0.22340 0.24993 0.24997 0.24998 0.24999 0.25000 0.25017 0.25596 0.26755 0.31345 0.32532 0.32697 0.32765 0.32781 0.33737 0.33811 0.34921 0.34923 0.35613 0.41223 0.41876 0.44187 0.45416 0.47667 0.51781 RFO step: Lambda=-2.92239979D-06. 1 2 0.00113409 0.00000090 0.00000087 0.00000051 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 3.86957 3.86957 3.43512 3.41333 3.41333 3.39834 2.68101 2.68665 2.82893 2.68101 2.68665 2.82893 2.66967 2.66967 2.07286 2.07304 2.07304 2.07286 2.03729 2.12926 2.11651 2.03729 2.12926 2.11651 2.06086 2.06086 2.16129 2.07893 2.07855 2.12563 2.07893 2.07855 2.12563 2.10198 2.10198 2.07923 1.94021 1.81410 1.81460 1.96656 1.96534 1.95117 1.94021 1.81460 1.81410 1.96534 1.96656 1.95117 -3.12631 -0.00530 0.03183 -3.13035 3.13291 0.00487 -0.02510 3.13005 -1.58350 2.67134 0.44470 1.57538 -0.45296 -2.67960 3.12631 0.00530 -0.03183 3.13035 -3.13291 -0.00487 0.02510 -3.13005 1.58350 -0.44470 -2.67134 -1.57539 2.67960 0.45296 -0.01125 3.13273 -3.13930 0.00469 0.01125 -3.13273 3.13930 -0.00469 0.00003 0.00003 0.00014 -0.00037 -0.00037 -0.00074 0.00013 0.00024 -0.00022 0.00013 0.00024 -0.00022 -0.00005 -0.00005 0.00003 -0.00004 -0.00004 0.00003 -0.00016 0.00015 0.00000 -0.00016 0.00015 0.00000 -0.00007 -0.00007 0.00013 0.00001 -0.00011 0.00010 0.00001 -0.00011 0.00010 0.00001 0.00001 -0.00002 -0.00009 -0.00004 -0.00006 0.00014 0.00015 -0.00013 -0.00009 -0.00006 -0.00004 0.00015 0.00014 -0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00017 0.00017 -0.00004 -0.00011 -0.00011 -0.00030 -0.00012 0.00018 -0.00016 -0.00012 0.00018 -0.00016 -0.00009 -0.00009 -0.00002 0.00003 0.00003 -0.00002 -0.00017 -0.00019 0.00037 -0.00017 -0.00019 0.00037 -0.00014 -0.00014 0.00027 0.00022 -0.00025 0.00002 0.00022 -0.00025 0.00002 -0.00002 -0.00002 0.00004 -0.00009 0.00003 -0.00005 0.00012 0.00006 -0.00009 -0.00009 -0.00005 0.00003 0.00006 0.00012 -0.00009 0.00020 -0.00016 -0.00011 -0.00047 -0.00050 0.00015 -0.00020 0.00045 -0.00003 -0.00009 -0.00011 -0.00034 -0.00040 -0.00042 -0.00020 0.00016 0.00011 0.00047 0.00050 -0.00015 0.00020 -0.00045 0.00003 0.00011 0.00009 0.00034 0.00042 0.00040 -0.00002 -0.00050 0.00063 0.00015 0.00002 0.00050 -0.00063 -0.00015 0.00043 0.00043 0.00049 -0.00115 -0.00115 -0.00232 0.00035 0.00052 -0.00081 0.00035 0.00052 -0.00081 -0.00007 -0.00007 0.00012 -0.00013 -0.00013 0.00012 -0.00068 0.00079 -0.00011 -0.00068 0.00079 -0.00011 -0.00033 -0.00033 0.00067 -0.00015 -0.00028 0.00046 -0.00015 -0.00028 0.00046 0.00011 0.00011 -0.00023 -0.00061 -0.00051 -0.00072 0.00101 0.00109 -0.00056 -0.00061 -0.00072 -0.00051 0.00109 0.00101 -0.00056 -0.00029 -0.00032 -0.00024 -0.00026 0.00223 0.00013 0.00219 0.00009 -0.00005 0.00035 -0.00066 0.00001 0.00041 -0.00060 0.00029 0.00032 0.00024 0.00026 -0.00223 -0.00013 -0.00219 -0.00009 0.00005 0.00066 -0.00035 -0.00001 0.00060 -0.00041 0.00018 0.00207 -0.00193 -0.00004 -0.00018 -0.00207 0.00193 0.00004 0.00060 0.00060 0.00045 -0.00127 -0.00127 -0.00261 0.00023 0.00070 -0.00097 0.00023 0.00070 -0.00097 -0.00016 -0.00016 0.00010 -0.00010 -0.00010 0.00010 -0.00085 0.00060 0.00026 -0.00085 0.00060 0.00026 -0.00047 -0.00047 0.00093 0.00007 -0.00053 0.00048 0.00007 -0.00053 0.00048 0.00009 0.00009 -0.00019 -0.00070 -0.00048 -0.00076 0.00112 0.00115 -0.00065 -0.00070 -0.00076 -0.00048 0.00115 0.00112 -0.00065 -0.00009 -0.00048 -0.00035 -0.00073 0.00173 0.00028 0.00199 0.00053 -0.00008 0.00027 -0.00077 -0.00033 0.00001 -0.00102 0.00009 0.00048 0.00035 0.00073 -0.00173 -0.00028 -0.00199 -0.00053 0.00008 0.00077 -0.00027 0.00033 0.00102 -0.00001 0.00016 0.00157 -0.00130 0.00011 -0.00016 -0.00157 0.00130 -0.00011 3.87016 3.87016 3.43558 3.41206 3.41206 3.39572 2.68124 2.68734 2.82796 2.68124 2.68734 2.82796 2.66952 2.66952 2.07296 2.07294 2.07294 2.07296 2.03644 2.12986 2.11677 2.03644 2.12986 2.11677 2.06039 2.06039 2.16222 2.07900 2.07802 2.12610 2.07900 2.07802 2.12610 2.10207 2.10207 2.07904 1.93951 1.81363 1.81384 1.96768 1.96649 1.95052 1.93951 1.81384 1.81363 1.96649 1.96768 1.95052 -3.12640 -0.00578 0.03148 -3.13108 3.13465 0.00515 -0.02311 3.13058 -1.58357 2.67161 0.44394 1.57505 -0.45295 -2.68062 3.12640 0.00578 -0.03148 3.13108 -3.13465 -0.00515 0.02311 -3.13058 1.58357 -0.44394 -2.67161 -1.57505 2.68062 0.45295 -0.01109 3.13430 -3.14059 0.00480 0.01109 -3.13430 3.14059 -0.00480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000741 0.000130 0.004104 0.001134 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.222846e-06 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 4 5 6 7 7 7 8 8 8 10 11 13 13 14 14 13 14 9 10 11 12 9 11 13 9 10 14 12 12 15 16 17 18 2.0477 2.0477 1.8178 1.8063 1.8063 1.7983 1.4187 1.4217 1.497 1.4187 1.4217 1.497 1.4127 1.4127 1.0969 1.097 1.097 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 9 9 11 9 9 10 3 3 7 4 4 8 5 5 7 6 6 10 1 1 1 7 7 15 2 2 2 8 8 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 13 13 10 14 14 7 8 8 8 12 12 7 12 12 10 11 11 7 15 16 15 16 16 8 17 18 17 18 18 116.7283 121.9975 121.2673 116.7283 121.9975 121.2673 118.0785 118.0787 123.8327 119.114 119.0921 121.7894 119.1141 119.0921 121.7893 120.4344 120.4346 119.1309 111.1656 103.9404 103.9692 112.6757 112.6057 111.7941 111.1657 103.9691 103.9404 112.6057 112.6756 111.7941 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 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 11 11 13 13 9 9 13 13 9 9 9 11 11 11 10 10 14 14 9 9 14 14 9 9 9 10 10 10 4 4 8 8 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 9 9 9 9 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 3 8 3 8 5 12 5 12 1 15 16 1 15 16 3 7 3 7 4 12 4 12 2 17 18 2 17 18 6 11 6 11 6 10 6 -179.1244 -0.3038 1.8236 -179.3558 179.5027 0.2792 -1.4379 179.3386 -90.7277 153.0566 25.4795 90.2628 -25.9529 -153.5299 179.1243 0.3038 -1.8237 179.3557 -179.5028 -0.2791 1.4379 -179.3385 90.7277 -25.4796 -153.0566 -90.263 153.5298 25.9528 -0.6447 179.4924 -179.8684 0.2686 0.6448 -179.4923 179.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 397.7055999999999 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0.01804 0.01810 0.00901 0.01089 -0.01212 -0.03301 0.00766 -0.00943 0.03155 -0.03046 -0.00133 -0.01595 0.02414 -0.00955 0.01086 -0.03789 -0.08390 -0.04967 0.04922 0.09113 -0.06879 0.04269 0.02463 0.04639 -0.00600 -0.04386 -0.03156 -0.01615 0.06581 -0.01638 0.07408 0.03709 0.01658 0.05990 0.05053 -0.00497 0.02835 0.00642 -0.01158 0.01231 0.02433 -0.02834 0.03614 0.04641 0.03000 0.00426 -0.02833 -0.05514 0.03338 -0.04848 -0.02191 0.04306 0.01813 0.02406 -0.13019 0.02981 -0.04058 -0.03840 0.06056 -0.11202 -0.07857 0.14973 0.10686 0.01254 -0.05991 -0.04653 -0.04294 -0.09148 0.04144 0.03399 0.28381 -0.15562 -0.11513 0.24875 0.15045 -0.21174 0.11170 0.60240 -0.64585 -0.35405 -0.29992 -0.20145 0.44408 -0.41528 0.70785 0.34374 0.00583 -0.01276 -0.00480 0.01056 -0.01070 -0.00564 0.00178 -0.00851 -0.01854 0.00268 0.01834 0.02498 0.06285 -0.00626 0.03290 0.02107 0.02094 -0.01146 0.01493 -0.00072 -0.00558 0.00615 -0.00171 -0.00072 0.00195 -0.00187 0.00662 0.00409 0.00404 -0.00181 -0.00001 0.00003 0.00008 0.00003 0.00095 0.00000 -0.00022 0.00060 0.00209 0.00259 -0.00117 -0.00006 -0.00044 0.00076 0.00230 0.00075 0.00000 -0.00023 -0.00024 -0.00004 -0.00051 0.00051 -0.00051 0.00061 -0.00062 0.00197 0.00003 0.00011 -0.01125 -0.00065 0.00158 0.00362 0.01499 0.01234 -0.00139 -0.00023 0.00286 -0.01631 -0.00882 -0.00836 -0.01736 0.00215 -0.02982 -0.01813 0.01743 -0.04084 -0.01678 -0.05559 -0.00149 0.07016 -0.00275 0.05701 0.04060 -0.07110 -0.01670 -0.00668 -0.02425 -0.02256 0.03366 0.01280 0.00152 -0.07103 -0.02982 -0.11959 -0.10776 -0.01070 0.02258 0.04211 0.00643 -0.02045 -0.02693 -0.10211 -0.02007 -0.00420 0.23865 -0.21651 0.09800 -0.07985 0.35647 0.05765 0.17225 -0.20006 -0.80097 -0.35394 0.24117 1.12887 -1.27514 0.71879 0.92647 0.12309 0.51799 -0.83192 -0.04044 -0.25928 0.72892 -0.64294 1.24632 0.13417 0.10110 0.69000 -0.00929 -0.11725 0.04089 -0.33673 -0.01418 0.55151 0.57843 0.37726 0.58441 0.11652 0.12945 -0.33377 -0.08973 -0.02889 0.15257 -0.16202 0.13842 -0.24851 0.22071 0.12282 -0.38035 0.05515 -0.32937 -0.14813 -0.02422 -0.02678 -0.05749 0.19460 -0.03469 -0.12717 -0.11806 0.11513 0.17187 0.51322 0.15217 0.48876 -0.63168 1.03678 0.26838 -0.40870 -1.12599 0.95075 0.08234 -1.55810 1.51540 0.34410 0.82529 0.23593 -0.46867 0.62045 -1.10783 -0.47255 -0.03092 0.04402 0.01432 -0.04856 0.05272 0.02676 0.01277 0.04024 0.07556 -0.02625 -0.22416 -0.07732 -0.06411 -0.08248 -0.10451 -0.14481 -0.03492 -0.00092 -0.06051 0.00841 0.02926 -0.11002 0.08450 -0.01131 -0.06102 -0.00403 -0.02115 -0.02965 -0.00614 -0.00232 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21461 0.77264 1.33057 1.32607 0.99607 0.51816 0.49927 0.22219 0.02564 0.02886 0.02189 1.21461 0.77264 1.33055 1.32610 0.99606 0.51815 0.49929 0.22218 0.02564 0.02886 0.02189 0.74382 1.22402 0.97479 1.00891 1.09256 0.93191 1.80396 1.78339 1.80143 0.22641 0.22815 0.22719 0.94789 0.68551 0.90905 0.90329 0.51798 0.92249 0.74383 1.22402 0.97481 1.00898 1.09530 0.92007 1.78866 1.79818 1.80185 0.22776 0.22687 0.22720 0.75237 0.87481 0.91405 0.60635 0.78960 0.92979 0.74383 1.22402 0.97481 1.00898 1.09530 0.92007 1.78866 1.79818 1.80185 0.22776 0.22687 0.22720 0.75231 0.87487 0.91405 0.60626 0.78969 0.92979 0.74383 1.22402 0.97474 1.00917 1.09510 0.91287 1.80463 1.78256 1.80158 0.22640 0.22837 0.22733 0.95666 0.67387 0.90965 0.89852 0.49694 0.92848 1.17430 0.81392 0.75314 0.27496 0.90548 0.89293 0.81980 -0.26671 -0.38373 0.19137 1.17430 0.81392 0.75314 0.27497 0.90548 0.89293 0.81980 -0.26664 -0.38379 0.19137 1.17433 0.81377 0.73954 0.76443 0.95735 0.79959 0.84661 0.30580 -0.02154 0.25465 1.17430 0.81381 0.73923 0.70656 0.83981 0.91934 0.85553 0.00527 0.08633 0.23932 1.17430 0.81381 0.73923 0.70656 0.83978 0.91937 0.85553 0.00524 0.08637 0.23932 1.17425 0.81387 0.73903 0.60861 0.94178 0.81750 0.87383 -0.02553 -0.03918 0.23116 1.17431 0.81415 0.70873 0.92351 0.90691 0.95058 0.78705 0.17782 0.30262 0.15297 1.17431 0.81415 0.70873 0.92351 0.90688 0.95061 0.78705 0.17775 0.30268 0.15296 0.50301 0.19027 0.50285 0.19113 0.50285 0.19113 0.50301 0.19027 0.0000 0.4193 3.2051 3.2325 -128.6080 -130.3678 -126.0019 0.0001 0.0006 -4.6303 -0.2821 -2.0419 2.3240 0.0001 0.0006 -4.6303 -0.0106 32.8907 54.4148 0.0007 21.9671 48.9255 -0.0016 2.8840 27.3172 0.0024 -3752.9495 -2926.8361 -530.8000 -0.0511 0.0374 -0.0634 -96.5695 0.0225 -49.2141 -1130.4776 -685.3668 -572.1919 -51.9731 0.0055 -0.0150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7055999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.424318 0.000000 3.954996 3.955000 0.000000 7.161685 3.954437 5.563994 0.000000 3.954436 7.161690 5.563993 5.549569 0.000000 6.278279 6.278280 6.420767 3.202071 3.202075 0.000000 2.940692 4.972945 2.782962 4.655682 2.789752 4.129525 0.000000 4.972942 2.940692 2.782964 2.789751 4.655683 4.129523 2.503378 0.000000 3.752495 3.752496 1.817789 4.090284 4.090285 4.603135 1.418729 1.418729 0.000000 5.444373 3.740416 4.092351 1.806254 4.096591 2.793493 2.849532 1.421712 2.418348 0.000000 3.740413 5.444377 4.092349 4.096592 1.806254 2.793495 1.421712 2.849532 2.418348 2.436136 0.000000 4.947118 4.947121 4.622468 2.782043 2.782043 1.798322 2.476533 2.476533 2.804813 1.412731 1.412731 0.000000 2.047686 6.078339 3.086058 6.152644 3.092184 5.330833 1.497007 3.873504 2.550411 4.346470 2.543937 3.848756 0.000000 6.078338 2.047686 3.086063 3.092182 6.152645 5.330830 3.873504 1.497007 2.550411 2.543937 4.346470 3.848756 5.098313 0.000000 2.545283 7.049252 4.113714 6.647971 2.620322 5.327597 2.170329 4.642135 3.432325 4.872368 2.711676 4.105292 1.096908 5.957956 0.000000 2.545774 6.167757 2.612306 6.651762 4.121043 6.204654 2.169552 4.123726 2.721131 4.871449 3.429751 4.615920 1.097007 5.123429 1.816630 0.000000 6.167759 2.545773 2.612314 4.121040 6.651763 6.204651 4.123727 2.169552 2.721132 3.429750 4.871449 4.615920 5.123430 1.097007 6.028694 4.912626 0.000000 7.049249 2.545283 4.113719 2.620318 6.647969 5.327590 4.642134 2.170328 3.432325 2.711674 4.872366 4.105289 5.957955 1.096908 6.726545 6.028693 1.816631 0.000000 0.2817239 0.1904884 0.1262458 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 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 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= 5671 NPrTT= 25923 LenC2= 5049 LenP2D= 15726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 2.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -2173.27340025823 -2173.29137709977 -0.017976841539 -2173.41512693422 -0.123749834447 -2173.44000677458 -0.024879840356 -2173.45640582983 -0.016399055256 -2173.45830009659 -0.001894266759 -2173.45833615034 -0.000036053746 -2173.45834423910 -0.000008088758 -2173.45834475995 -0.000000520859 -2173.45834478018 -0.000000020222 -2173.45834478266 -0.000000002479 -2173.45834478289 -0.000000000233 -2173.45834478289 -0.000000000003 -2173.45834478293 -0.000000000040 -2173.45834478 14 2.149970954359e+03 -7.704705871668e+03 2.096936202753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853825. IVT= 120142 IEndB= 120142 NGot= 402653184 MDV= 263863512 LenX= 263863512 LenY= 263829947 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.24030076e-05 1.64978477e-01 1.26099917e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 -0.008165288 -0.007808503 -0.018184651 0.008167041 -0.007806800 -0.018185374 0.000006908 -0.047227364 0.006989051 0.044357195 0.020858377 -0.003854848 -0.044362496 0.020847418 -0.003853860 -0.000005936 0.050653405 -0.007950079 -0.002095615 -0.001720638 0.001901872 0.002092760 -0.001725683 0.001901752 -0.000000462 0.033037671 -0.003235321 -0.027688618 -0.018117742 0.004156650 0.027691518 -0.018115014 0.004156312 0.000004795 -0.029282993 0.003825328 -0.009165882 0.000221949 0.027957651 0.009166013 0.000224306 0.027958616 0.005383784 -0.000032556 -0.005680321 0.003731256 0.003014651 -0.006111154 -0.003732913 0.003013879 -0.006111495 -0.005384061 -0.000034363 -0.005680130 0.050653405 0.017667218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2173.48109392854 -2173.48116746484 -0.000073536303 -2173.48116437435 0.000003090498 -2173.48117038621 -0.000006011862 -2173.48117048851 -0.000000102306 -2173.48117052742 -0.000000038906 -2173.48117053224 -0.000000004817 -2173.48117053242 -0.000000000180 -2173.48117053246 -0.000000000043 -2173.48117053252 -0.000000000063 -2173.48117053 10 2.148976298058e+03 -7.634840990643e+03 2.062523557286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853825. IVT= 120142 IEndB= 120142 NGot= 402653184 MDV= 263863512 LenX= 263863512 LenY= 263829947 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745002 -100.745001 -100.744509 -100.741619 -10.021172 -10.021161 -10.018958 -10.017233 -9.985350 -9.985332 -9.979270 -9.979264 -9.223860 -9.223846 -9.223458 -9.220417 -7.050115 -7.050114 -7.049380 -7.047028 -7.035862 -7.035861 -7.035455 -7.034981 -7.034979 -7.034951 -7.032281 -7.031317 -0.888545 -0.844246 -0.839478 -0.805428 -0.780626 -0.777529 -0.759328 -0.721227 -0.704010 -0.648533 -0.644312 -0.577107 -0.568184 -0.519582 -0.487887 -0.449018 -0.435515 -0.431494 -0.427575 -0.427354 -0.412762 -0.392722 -0.382272 -0.379962 -0.375956 -0.345089 -0.342412 -0.321611 -0.318276 -0.309848 -0.307261 -0.296803 -0.283971 -0.263250 -0.257683 -0.252021 -0.251806 -0.249092 -0.248448 -0.119921 -0.108680 -0.099283 -0.064190 -0.048886 -0.039455 -0.027208 -0.003492 0.027096 0.043324 0.046250 0.048199 0.053255 0.059174 0.071530 0.107269 0.116168 0.137825 0.141972 0.147679 0.155209 0.189467 0.198075 0.218274 0.219128 0.235591 0.260223 0.273670 0.276838 0.281528 0.291914 0.317626 0.321424 0.338463 0.339706 0.341556 0.355232 0.355634 0.372313 0.384292 0.393470 0.396100 0.411604 0.419207 0.444392 0.456159 0.458090 0.465959 0.477507 0.481325 0.500250 0.514338 0.518153 0.531178 0.543039 0.577594 0.601991 0.629927 0.643623 0.661220 0.663401 0.682344 0.690476 0.694819 0.711319 0.751126 0.763492 0.786570 0.813916 0.855545 0.892082 0.912501 0.935993 0.946381 0.978042 1.010878 1.073919 1.079964 1.099058 1.101896 1.148369 1.161510 1.219728 1.244884 1.270929 5.818418 5.819080 5.842945 5.850224 5.854737 5.868682 5.872520 5.876278 5.887828 5.900194 5.923783 5.971228 6.077144 6.577773 8.691577 8.845244 8.856135 8.927346 22.207665 22.498718 22.503864 22.566708 22.567340 22.624102 22.634791 22.758653 217.577223 217.757086 217.770570 217.845332 137.016769 137.016824 137.016775 137.016820 15.955801 15.954730 15.955076 15.955112 15.953591 15.955463 15.956890 15.957490 21.398410 21.398364 21.398285 21.398431 20.478701 20.478721 20.479067 20.478319 20.497862 20.497871 20.497772 20.498340 20.498371 20.497623 20.498126 20.498783 1.817386 2.326817 2.353196 2.899215 2.691867 1.415491 1.020069 1.345970 2.049272 1.536834 1.742211 1.942629 1.680052 1.251450 1.789728 1.998629 1.643548 1.710571 1.172933 1.557555 1.409147 1.264202 1.777233 1.388200 1.434029 1.497499 1.740541 2.244354 2.271563 2.416940 2.413530 2.164146 2.656988 1.367720 1.071480 0.893956 0.736280 1.094471 1.496058 1.505462 1.614832 2.699516 1.610709 2.837858 1.689805 2.609675 2.894800 0.728617 0.504736 0.663432 0.365233 0.324935 0.448470 1.315080 1.486089 1.299089 1.291392 1.255855 1.310938 1.241963 1.113345 1.362912 1.508797 1.189560 1.310896 1.612916 1.448342 1.635416 1.279891 1.584906 2.220256 1.996217 1.631965 2.126198 1.874626 2.137003 2.315275 1.933749 1.703229 1.625697 1.611966 1.194820 1.398736 1.665308 2.061765 1.521375 1.674241 1.705011 2.601858 1.742594 2.740596 1.840553 2.397199 2.555244 2.438078 3.051429 3.088112 3.021963 3.061002 2.633061 3.179060 3.153655 2.964464 3.116639 2.830353 2.775381 2.671769 2.869488 3.054950 2.945890 3.051681 3.134557 3.081198 3.145434 3.070534 3.062802 3.279754 2.762674 2.994569 3.521653 3.377808 3.726726 3.089843 4.061687 16.444912 16.523797 16.119043 16.512928 16.505432 16.385150 16.405295 16.312253 16.536754 16.519517 16.497419 16.500625 4.011188 3.319397 34.762554 34.901241 34.895541 34.932886 57.397239 57.408959 57.409771 57.397971 57.392339 57.394171 57.389746 57.386262 561.819823 562.017819 562.033325 562.112579 2.148976298058D+03 PT766.100S 2018-04-16T06:07:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Cl Cl Cl Cl C C C C C C C C H H H H 0.044022 0.044023 0.067251 0.095506 0.095504 0.105283 0.824531 0.824530 -0.634528 -0.379491 -0.379498 -0.135317 -0.898638 -0.898639 0.306716 0.306015 0.306017 0.306715 0.00000 -10.02116 -10.01896 -10.01723 -9.98535 -9.98533 -9.97927 -9.97926 -9.22386 -9.22385 -9.22346 -9.22042 -7.05011 -7.05011 -7.04938 -7.04703 -7.03586 -7.03586 -7.03546 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0.97804 1.01088 1.07392 1.07996 1.09906 1.10190 1.14837 1.16151 1.21973 1.24488 1.27093 5.81842 5.81908 5.84294 5.85022 5.85474 5.86868 5.87252 5.87628 5.88783 5.90019 5.92378 5.97123 6.07714 6.57777 8.69158 8.84524 8.85614 8.92735 22.20767 22.49872 22.50386 22.56671 22.56734 22.62410 22.63479 22.75865 217.57722 217.75709 217.77057 217.84533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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-0.34654 0.98909 -0.82697 0.58784 -1.35743 -0.94216 1.13164 1.39764 0.19783 0.81897 0.49131 -1.14024 -0.56919 -0.04015 0.03652 0.02005 0.05457 0.04514 0.04191 0.03662 0.00167 0.08097 0.00149 -0.22121 -0.07626 -0.01444 -0.07893 -0.10526 -0.15356 0.04863 0.00274 -0.06004 -0.00199 -0.03119 0.07732 -0.10825 -0.00409 0.06551 -0.00530 -0.02099 -0.03118 0.00867 -0.00176 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21633 0.77102 1.31537 1.31908 1.00410 0.51911 0.50681 0.25555 0.02657 0.02987 0.02121 1.21633 0.77102 1.31535 1.31911 1.00410 0.51910 0.50683 0.25555 0.02657 0.02987 0.02121 0.74385 1.22399 0.97516 1.00922 1.09508 0.93461 1.80366 1.78160 1.80187 0.22670 0.22884 0.22743 0.94054 0.65552 0.91131 0.92342 0.55110 0.94476 0.74385 1.22398 0.97518 1.00926 1.09806 0.92422 1.78663 1.79829 1.80209 0.22836 0.22721 0.22745 0.72069 0.87174 0.91374 0.62613 0.82664 0.94632 0.74385 1.22398 0.97518 1.00926 1.09806 0.92422 1.78662 1.79829 1.80209 0.22836 0.22721 0.22745 0.72063 0.87181 0.91374 0.62605 0.82672 0.94632 0.74386 1.22398 0.97516 1.00937 1.09916 0.91569 1.80443 1.78063 1.80190 0.22666 0.22902 0.22754 0.95120 0.64250 0.91073 0.92176 0.52925 0.94394 1.17434 0.81394 0.75528 0.30510 0.90539 0.88442 0.81120 -0.24750 -0.37680 0.19443 1.17434 0.81394 0.75528 0.30510 0.90540 0.88441 0.81120 -0.24744 -0.37686 0.19443 1.17447 0.81377 0.73714 0.80279 0.94498 0.75688 0.83301 0.25199 -0.00744 0.25331 1.17444 0.81384 0.73580 0.75557 0.80736 0.89656 0.84078 0.00167 0.06282 0.23563 1.17444 0.81384 0.73580 0.75557 0.80733 0.89659 0.84078 0.00166 0.06284 0.23563 1.17438 0.81393 0.73427 0.66483 0.92340 0.78708 0.85600 -0.06001 -0.03543 0.22962 1.17438 0.81412 0.71713 0.90073 0.89919 0.95203 0.76291 0.16885 0.29239 0.17188 1.17438 0.81412 0.71713 0.90073 0.89915 0.95207 0.76291 0.16879 0.29245 0.17188 0.50616 0.18591 0.50602 0.18694 0.50602 0.18694 0.50616 0.18591 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Cl Cl Cl Cl C C C C C C C C H H H H 0.014977 0.014977 0.021362 0.050154 0.050154 0.063221 0.780189 0.780190 -0.560893 -0.324475 -0.324476 -0.088080 -0.853616 -0.853616 0.307927 0.307038 0.307038 0.307927 0.00000 -1.01925627e-05 1.64119391e-01 1.33364440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.4171 3.3898 3.4154 -130.0423 -131.5442 -126.8278 0.0002 0.0006 -4.8160 -0.5709 -2.0728 2.6436 0.0002 0.0006 -4.8160 -0.0106 34.1778 56.6501 0.0011 24.3555 49.9135 -0.0016 2.9637 27.7316 0.0026 -3989.1776 -3078.6006 -537.8527 -0.0484 0.0343 -0.0643 -100.4014 0.0197 -50.0309 -1199.6964 -722.9032 -601.2021 -50.8728 0.0047 -0.0145 0 -2173.4811705 5.907E-9 2.517E-4 -0.4244157,-1.5410427,1.9654584,0.0001307,0.0004768,-3.5805964 C01 [X(C8H4Br2Cl4)] -0.0000102 0.1641194 1.3336444 @ 0.000001767 -0.000014650 -0.000030162 -0.000001773 -0.000014684 -0.000030175 0.000000075 -0.000134010 0.000028606 -0.000333193 -0.000145109 0.000063589 0.000333244 -0.000145064 0.000063595 0.000000101 -0.000728531 0.000136025 -0.000470658 -0.000498629 0.000013414 0.000470782 -0.000498570 0.000013363 -0.000000042 0.000346578 -0.000012164 0.000147447 0.000317153 -0.000108198 -0.000147520 0.000317144 -0.000108242 -0.000000095 0.000836056 -0.000194094 0.000379138 0.000254341 0.000128598 -0.000379261 0.000254195 0.000128621 -0.000096882 -0.000072811 0.000004386 -0.000120617 -0.000000288 -0.000050784 0.000120584 -0.000000285 -0.000050773 0.000096903 -0.000072834 0.000004396 397.7055999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286731 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H4Br2Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.7055999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8687.inp" -scrdir="/scratch/" chk=000286731-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286731 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 35 35 35 35 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 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| 0.000841 0.000238 0.009289 0.003008 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.292848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1249.8600270802 182 390 182 67 67 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 0 397.7055999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.424318 0.000000 3.954996 3.955000 0.000000 7.161684 3.954436 5.563994 0.000000 3.954436 7.161690 5.563993 5.549569 0.000000 6.278278 6.278280 6.420767 3.202071 3.202075 0.000000 2.940692 4.972944 2.782961 4.655682 2.789752 4.129524 0.000000 4.972942 2.940692 2.782964 2.789750 4.655683 4.129523 2.503378 0.000000 3.752495 3.752496 1.817789 4.090284 4.090285 4.603134 1.418728 1.418729 0.000000 5.444372 3.740416 4.092350 1.806254 4.096591 2.793493 2.849531 1.421712 2.418347 0.000000 3.740413 5.444377 4.092349 4.096591 1.806254 2.793495 1.421711 2.849533 2.418347 2.436136 0.000000 4.947117 4.947121 4.622468 2.782043 2.782043 1.798322 2.476532 2.476533 2.804812 1.412730 1.412731 0.000000 2.047686 6.078339 3.086058 6.152644 3.092184 5.330833 1.497008 3.873505 2.550412 4.346470 2.543938 3.848757 0.000000 6.078338 2.047686 3.086063 3.092182 6.152645 5.330830 3.873504 1.497007 2.550411 2.543938 4.346470 3.848756 5.098313 0.000000 2.545284 7.049252 4.113714 6.647970 2.620322 5.327596 2.170330 4.642135 3.432325 4.872368 2.711676 4.105292 1.096909 5.957956 0.000000 2.545774 6.167757 2.612306 6.651761 4.121042 6.204654 2.169552 4.123726 2.721130 4.871449 3.429750 4.615920 1.097007 5.123429 1.816631 0.000000 6.167759 2.545774 2.612313 4.121040 6.651763 6.204651 4.123726 2.169552 2.721132 3.429751 4.871449 4.615920 5.123430 1.097007 6.028694 4.912626 0.000000 7.049249 2.545283 4.113718 2.620318 6.647969 5.327590 4.642133 2.170328 3.432325 2.711675 4.872366 4.105290 5.957956 1.096908 6.726545 6.028693 1.816631 0.000000 C8H4Br2Cl4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7055999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,2,3,5,4,6/E:(1,2)(3,4)(6,7)(9,10)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:18BrBrClClClClC3C3C3C3C3C3CCHHHH/rB:;;;;;;;s3s7s8;s4s8;s5s7;s6s10s11;s1s7;s2s8;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;; 0.2817240 0.1904884 0.1262458 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= 5671 NPrTT= 25923 LenC2= 5049 LenP2D= 15726. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 182 RedAO= T EigKep= 2.37D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -2173.32172108164 -2173.33044995230 -0.008728870660 -2173.41853566690 -0.088085714604 -2173.46494697535 -0.046411308450 -2173.47901044733 -0.014063471980 -2173.48102738963 -0.002016942299 -2173.48114860613 -0.000121216499 -2173.48116814723 -0.000019541096 -2173.48116905867 -0.000000911442 -2173.48116912304 -0.000000064366 -2173.48116912960 -0.000000006566 -2173.48116912991 -0.000000000307 -2173.48116912997 -0.000000000062 -2173.48116913002 -0.000000000051 -2173.48116913 14 2.148976112354e+03 -7.634840619135e+03 2.062523310570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854113. IVT= 120430 IEndB= 120430 NGot= 402653184 MDV= 263863224 LenX= 263863224 LenY= 263829659 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= 16653 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= 402652818 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141739564. 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= 16653 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. 55 vectors produced by pass 0 Test12= 1.35D-14 1.75D-09 XBig12= 4.35D+02 9.81D+00. AX will form 55 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.35D-14 1.75D-09 XBig12= 9.69D+01 1.86D+00. 54 vectors produced by pass 2 Test12= 1.35D-14 1.75D-09 XBig12= 8.83D-01 1.62D-01. 54 vectors produced by pass 3 Test12= 1.35D-14 1.75D-09 XBig12= 2.44D-03 6.24D-03. 54 vectors produced by pass 4 Test12= 1.35D-14 1.75D-09 XBig12= 1.54D-06 1.71D-04. 16 vectors produced by pass 5 Test12= 1.35D-14 1.75D-09 XBig12= 2.43D-10 2.42D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.75D-09 XBig12= 3.31D-14 2.22D-08. 1 vectors produced by pass 7 Test12= 1.35D-14 1.75D-09 XBig12= 2.63D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 291 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.282 -0.002 189.175 -0.001 -2.320 101.040 358.788 0.000 357.887 0.000 -12.267 183.587 (Enter /mnt/data/applications/G09/g09/l716.exe) PT880.800S 2018-04-16T06:10:56.000+02:00 -100.74500 -100.74500 -100.74451 -100.74162 -10.02117 -10.02116 -10.01896 -10.01724 -9.98535 -9.98533 -9.97927 -9.97927 -9.22386 -9.22385 -9.22345 -9.22042 -7.05012 -7.05012 -7.04938 -7.04703 -7.03586 -7.03586 -7.03545 -7.03498 -7.03498 -7.03495 -7.03229 -7.03132 -0.88855 -0.84425 -0.83948 -0.80543 -0.78063 -0.77753 -0.75934 -0.72123 -0.70401 -0.64854 -0.64432 -0.57711 -0.56819 -0.51958 -0.48789 -0.44902 -0.43551 -0.43150 -0.42758 -0.42736 -0.41276 -0.39273 -0.38227 -0.37997 -0.37596 -0.34509 -0.34241 -0.32161 -0.31828 -0.30985 -0.30725 -0.29680 -0.28397 -0.26325 -0.25769 -0.25203 -0.25182 -0.24910 -0.24845 -0.11993 -0.10868 -0.09928 -0.06419 -0.04889 -0.03946 -0.02721 -0.00349 0.02705 0.04331 0.04617 0.04818 0.05324 0.05917 0.07153 0.10728 0.11615 0.13781 0.14197 0.14767 0.15519 0.18943 0.19805 0.21827 0.21910 0.23561 0.26021 0.27364 0.27679 0.28150 0.29191 0.31761 0.32145 0.33846 0.33968 0.34154 0.35524 0.35563 0.37238 0.38427 0.39349 0.39608 0.41158 0.41922 0.44438 0.45608 0.45803 0.46591 0.47746 0.48132 0.50020 0.51432 0.51817 0.53116 0.54303 0.57760 0.60200 0.62992 0.64362 0.66122 0.66342 0.68233 0.69051 0.69481 0.71128 0.75110 0.76352 0.78659 0.81392 0.85558 0.89210 0.91250 0.93600 0.94638 0.97805 1.01083 1.07390 1.07994 1.09906 1.10187 1.14837 1.16155 1.21981 1.24487 1.27099 5.81841 5.81909 5.84295 5.85019 5.85475 5.86868 5.87252 5.87625 5.88782 5.90019 5.92379 5.97123 6.07715 6.57777 8.69156 8.84524 8.85613 8.92733 22.20766 22.49872 22.50386 22.56670 22.56733 22.62410 22.63479 22.75865 217.57722 217.75709 217.77057 217.84533 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 Cl Cl Cl Cl C C C C C C C C H H H H 0.015009 0.015009 0.021398 0.050206 0.050205 0.063202 0.780256 0.780257 -0.560853 -0.324649 -0.324650 -0.088019 -0.853700 -0.853701 0.307958 0.307058 0.307058 0.307958 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 Br Br Cl Cl Cl Cl C C C C C C C C 0.015009 0.015009 0.021398 0.050206 0.050205 0.063202 0.780256 0.780257 -0.560853 -0.324649 -0.324650 -0.088019 -0.238685 -0.238685 0.00000 -1.06014089e-06 3.28173772e-01 1.30284450e+00 2.02281757e+02 -2.32447174e-03 1.89174644e+02 -1.28013299e-03 -2.31980857e+00 1.01039559e+02 -1.8385 0.0015 0.0018 0.0025 1.9267 2.0656 28.4069 36.4234 46.6781 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 28.3973 36.4180 46.6769 50.1411 69.9256 100.3049 107.0386 199.5276 214.1740 214.6845 223.2313 310.9778 327.4472 336.0862 340.0184 346.2522 350.9499 410.4858 509.4500 519.6910 542.1526 577.5336 631.0980 666.7966 677.6640 707.6237 792.5720 861.4232 881.6190 899.2789 1010.3874 1076.6610 1122.2804 1134.0647 1221.2700 1224.3229 1263.4763 1349.0162 1364.4470 1372.0254 1449.8836 1453.6708 1530.9117 1556.6262 3088.6710 3088.8130 3173.4019 3173.5628 42.7148 22.1180 28.3708 21.9415 34.0658 30.4426 26.1288 15.6087 29.7156 23.9865 22.9141 20.9801 7.9099 3.7550 7.0420 4.0268 8.2502 9.0190 7.0257 8.6399 7.7258 3.5777 9.4502 5.9944 7.8293 10.0251 10.1689 7.3890 1.5991 1.5800 6.5016 7.4260 1.1940 1.1836 1.1463 1.1876 6.8631 8.1544 6.3409 7.5920 1.1105 1.1257 9.4352 10.7438 1.0572 1.0573 1.1105 1.1105 0.0203 0.0173 0.0364 0.0325 0.0981 0.1805 0.1764 0.3661 0.8031 0.6514 0.6728 1.1954 0.4997 0.2499 0.4797 0.2844 0.5987 0.8954 1.0743 1.3748 1.3379 0.7031 2.2176 1.5703 2.1184 2.9576 3.7636 3.2305 0.7323 0.7528 3.9106 5.0718 0.8860 0.8969 1.0074 1.0489 6.4551 8.7433 6.9553 8.4204 1.3755 1.4015 13.0287 15.3383 5.9423 5.9432 6.5890 6.5896 0.0475 0.0080 0.2108 0.3000 0.0821 0.1916 1.3526 0.2883 0.0273 0.0202 0.3672 1.0951 0.7588 1.9115 3.1718 2.8828 0.6484 28.9129 17.1299 25.3642 61.9943 0.4308 7.0871 10.8130 0.0722 11.8528 0.0674 3.6853 41.3078 16.0720 91.4172 16.6647 14.2290 0.3596 19.7268 45.3955 93.3498 3.0287 51.0293 28.7258 28.6204 22.3531 14.6880 73.5933 2.3044 8.9407 0.1775 0.8117 35 35 17 17 17 17 6 6 6 6 6 6 6 6 1 1 1 1 0.42 -0.20 -0.10 -0.42 -0.20 -0.10 0.00 0.17 0.18 0.00 0.12 0.01 0.00 0.12 0.01 0.00 0.16 0.16 0.00 0.12 0.05 0.00 0.12 0.05 0.00 0.14 0.09 0.00 0.12 0.06 0.00 0.12 0.06 0.00 0.13 0.09 0.01 0.07 -0.07 -0.01 0.07 -0.07 -0.09 0.04 -0.30 -0.05 0.16 0.04 0.05 0.16 0.04 0.09 0.04 -0.30 0.02 0.21 -0.15 0.02 -0.21 0.15 0.22 0.00 0.00 -0.10 0.11 -0.27 -0.10 -0.11 0.27 -0.20 0.00 0.00 0.05 -0.07 0.05 0.05 0.07 -0.05 0.09 0.00 0.00 -0.04 0.05 -0.10 -0.04 -0.05 0.10 -0.08 0.00 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