Gaussian 09 GINC-KIMIK2068 CBGUSER 000232635 EM64L-G09RevD.01 20-Dec-2017 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 240.0533999999999 0 1 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30741.inp" -scrdir="/scratch/" chk=000232635.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 000232635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 11 3 4 5 11 6 7 9 13 10 14 9 10 12 15 16 17 18 19 20 21 1.9313 1.4466 1.4468 1.731 1.7973 1.3989 1.3989 1.3945 1.0965 1.3944 1.0965 1.4064 1.4065 1.4912 1.0885 1.0885 1.1052 1.1053 1.099 1.099 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 5 2 2 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 1 1 1 2 2 17 8 8 8 19 19 20 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 11 5 11 11 6 7 7 9 13 13 10 14 14 10 12 12 8 15 15 8 16 16 2 17 18 17 18 18 19 20 21 20 21 21 120.8338 108.8907 107.9402 108.8721 107.8954 100.4942 120.0925 120.0949 119.7749 120.3009 119.9966 119.6986 120.3007 119.9991 119.6962 119.5061 120.2466 120.2395 120.0464 119.9106 120.0392 120.0465 119.9122 120.0375 114.2211 106.7496 106.7553 111.2464 111.2076 106.2037 112.6487 112.6576 110.5686 106.9398 106.834 106.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 4 4 11 11 3 3 3 4 4 4 5 5 5 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 14 10 10 12 12 9 9 12 12 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 7 6 7 6 7 1 17 18 1 17 18 1 17 18 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 19 20 21 19 20 21 -155.5559 22.2052 -21.9672 155.7939 91.2103 -91.0286 65.3425 -55.5856 -173.7512 -66.777 172.2949 54.1293 179.3008 58.3727 -59.7929 179.5457 0.2726 1.7774 -177.4957 -179.5462 -0.277 -1.778 177.4913 -0.7548 179.95 178.5205 -0.7747 0.7559 -179.9494 -178.5156 0.7791 -0.2711 179.0232 -179.2602 0.0341 0.2705 -179.0232 179.2597 -0.034 -150.9139 -29.8298 89.6311 30.1044 151.1885 -89.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4371 NPrTT= 21378 LenC2= 4131 LenP2D= 13998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 7.28D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00405 0.00883 0.01283 0.01582 0.01807 0.02025 0.02073 0.02087 0.02116 0.02131 0.02136 0.02279 0.05899 0.05953 0.07154 0.07323 0.08844 0.09516 0.12049 0.13944 0.15109 0.15992 0.15999 0.15999 0.16000 0.16000 0.16005 0.16066 0.17160 0.17409 0.19240 0.21344 0.21999 0.23006 0.23545 0.24960 0.24973 0.24986 0.27480 0.33106 0.33160 0.33404 0.33542 0.33789 0.33927 0.34071 0.34095 0.34985 0.35217 0.41462 0.41840 0.44996 0.45979 0.47091 0.47502 0.50916 0.97430 RFO step: Lambda=-3.91476852D-06. 1 2 3 0.00218022 0.00000235 0.00000000 0.00000199 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.70656 3.08314 3.08333 3.59101 3.75178 2.65217 2.65222 2.67015 2.06993 2.67010 2.06993 2.68501 2.68508 2.86705 2.07077 2.07078 2.07613 2.07611 2.08540 2.08537 2.09205 2.14194 1.88496 1.87982 1.88479 1.87896 1.75475 2.06176 2.06189 2.15838 2.05238 2.10452 2.12589 2.05237 2.10462 2.12580 2.07423 2.10428 2.10422 2.11437 2.08290 2.08589 2.11438 2.08293 2.08585 1.95103 1.92457 1.92474 1.83022 1.82925 2.00056 1.94914 1.94915 1.93147 1.88694 1.87175 1.87183 -2.72020 0.37173 -0.36958 2.72234 1.59620 -1.59506 1.16321 -0.92206 -3.03509 -1.17900 3.01892 0.90589 3.13394 1.04867 -1.06437 3.11301 0.00107 0.02404 -3.08790 -3.11303 -0.00118 -0.02407 3.08778 -0.00892 3.14082 3.10263 -0.03081 0.00898 -3.14081 -3.10249 0.03091 -0.00474 3.12868 -3.11407 0.01936 0.00472 -3.12867 3.11404 -0.01934 -2.64241 -0.52706 1.55691 0.53200 2.64735 -1.55187 0.00026 0.00039 0.00038 -0.00088 0.00005 0.00039 0.00039 -0.00012 0.00000 -0.00012 0.00000 0.00016 0.00016 0.00011 0.00012 0.00012 0.00005 0.00005 0.00007 0.00007 0.00007 -0.00002 -0.00004 0.00004 -0.00004 0.00004 0.00003 0.00015 0.00015 -0.00030 0.00010 -0.00013 0.00004 0.00010 -0.00014 0.00004 -0.00018 0.00009 0.00009 0.00014 -0.00008 -0.00006 0.00014 -0.00008 -0.00006 -0.00013 -0.00004 -0.00005 0.00015 0.00016 -0.00008 -0.00010 -0.00010 0.00000 0.00014 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00004 0.00000 0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00058 0.00100 0.00100 -0.00219 0.00020 0.00029 0.00028 0.00012 0.00005 0.00012 0.00005 0.00020 0.00020 0.00013 0.00004 0.00004 0.00013 0.00013 0.00017 0.00017 0.00014 0.00036 -0.00053 -0.00012 -0.00053 -0.00010 0.00111 0.00008 0.00007 -0.00014 0.00006 -0.00003 -0.00001 0.00006 -0.00003 -0.00001 -0.00004 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00040 0.00082 0.00082 -0.00063 -0.00061 -0.00094 0.00011 0.00011 0.00014 -0.00014 -0.00013 -0.00013 0.00007 0.00018 -0.00029 -0.00018 -0.00010 0.00001 0.00044 -0.00038 0.00126 0.00013 -0.00068 0.00095 0.00028 -0.00054 0.00110 0.00055 -0.00020 0.00043 -0.00032 -0.00056 0.00021 -0.00043 0.00033 -0.00045 -0.00094 0.00031 -0.00017 0.00046 0.00094 -0.00032 0.00017 0.00049 0.00097 -0.00023 0.00025 -0.00049 -0.00098 0.00023 -0.00025 0.00038 0.00036 0.00037 -0.00035 -0.00037 -0.00036 0.00091 0.00023 0.00022 -0.00302 -0.00013 0.00057 0.00057 -0.00041 -0.00006 -0.00041 -0.00006 0.00004 0.00004 0.00003 0.00022 0.00022 0.00007 0.00007 0.00003 0.00003 0.00006 -0.00012 -0.00002 0.00002 0.00001 0.00008 0.00008 0.00061 0.00059 -0.00121 0.00056 -0.00082 0.00020 0.00056 -0.00083 0.00020 -0.00069 0.00032 0.00032 0.00041 -0.00026 -0.00015 0.00041 -0.00026 -0.00015 -0.00064 -0.00066 -0.00068 0.00105 0.00113 -0.00006 -0.00052 -0.00052 -0.00013 0.00089 0.00018 0.00019 0.00004 -0.00011 -0.00013 -0.00028 0.00000 -0.00016 0.00062 0.00111 0.00016 0.00070 0.00119 0.00024 0.00063 0.00112 0.00017 -0.00269 -0.00013 -0.00259 -0.00003 0.00269 0.00014 0.00259 0.00004 0.00161 0.00213 -0.00100 -0.00048 -0.00162 -0.00214 0.00098 0.00047 -0.00079 -0.00132 0.00079 0.00026 0.00080 0.00132 -0.00078 -0.00027 -0.00100 -0.00060 -0.00080 0.00062 0.00103 0.00083 0.00033 0.00123 0.00121 -0.00521 0.00007 0.00086 0.00086 -0.00029 -0.00001 -0.00029 -0.00001 0.00025 0.00025 0.00016 0.00025 0.00025 0.00020 0.00021 0.00020 0.00020 0.00020 0.00024 -0.00056 -0.00010 -0.00052 -0.00001 0.00118 0.00069 0.00066 -0.00135 0.00062 -0.00085 0.00018 0.00062 -0.00086 0.00019 -0.00073 0.00035 0.00035 0.00044 -0.00026 -0.00018 0.00044 -0.00026 -0.00017 -0.00024 0.00016 0.00014 0.00043 0.00052 -0.00100 -0.00041 -0.00041 0.00001 0.00075 0.00005 0.00006 0.00011 0.00006 -0.00042 -0.00046 -0.00010 -0.00014 0.00105 0.00073 0.00141 0.00083 0.00050 0.00119 0.00091 0.00058 0.00127 -0.00213 -0.00033 -0.00215 -0.00035 0.00214 0.00035 0.00216 0.00037 0.00116 0.00119 -0.00069 -0.00065 -0.00117 -0.00120 0.00067 0.00064 -0.00030 -0.00034 0.00055 0.00052 0.00031 0.00034 -0.00055 -0.00052 -0.00062 -0.00024 -0.00043 0.00027 0.00066 0.00047 3.70689 3.08437 3.08454 3.58579 3.75185 2.65303 2.65307 2.66986 2.06993 2.66980 2.06993 2.68526 2.68533 2.86721 2.07102 2.07103 2.07633 2.07632 2.08560 2.08557 2.09225 2.14218 1.88440 1.87972 1.88427 1.87894 1.75593 2.06245 2.06255 2.15703 2.05301 2.10367 2.12607 2.05300 2.10375 2.12599 2.07351 2.10463 2.10457 2.11480 2.08264 2.08571 2.11482 2.08266 2.08568 1.95079 1.92473 1.92488 1.83064 1.82977 1.99956 1.94873 1.94874 1.93148 1.88769 1.87180 1.87188 -2.72009 0.37179 -0.37000 2.72189 1.59610 -1.59520 1.16426 -0.92133 -3.03367 -1.17817 3.01942 0.90708 3.13484 1.04925 -1.06310 3.11087 0.00074 0.02189 -3.08825 -3.11089 -0.00084 -0.02191 3.08815 -0.00776 -3.14117 3.10194 -0.03146 0.00781 3.14118 -3.10182 0.03155 -0.00505 3.12834 -3.11352 0.01987 0.00503 -3.12833 3.11350 -0.01986 -2.64304 -0.52730 1.55648 0.53227 2.64801 -1.55140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000878 0.000141 0.009217 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.130478e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 2 2 2 5 5 6 6 7 7 8 8 8 9 10 11 11 12 12 12 11 3 4 5 11 6 7 9 13 10 14 9 10 12 15 16 17 18 19 20 21 1.9614 1.6315 1.6316 1.9003 1.9854 1.4035 1.4035 1.413 1.0954 1.413 1.0954 1.4208 1.4209 1.5172 1.0958 1.0958 1.0986 1.0986 1.1035 1.1035 1.1071 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 3 3 3 4 4 5 2 2 6 5 5 9 5 5 10 9 9 10 6 6 8 7 7 8 1 1 1 2 2 17 8 8 8 19 19 20 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 4 5 11 5 11 11 6 7 7 9 13 13 10 14 14 10 12 12 8 15 15 8 16 16 2 17 18 17 18 18 19 20 21 20 21 21 122.7241 108.0001 107.7059 107.9907 107.6564 100.5399 118.1303 118.1375 123.6662 117.5929 120.5801 121.8044 117.5923 120.5857 121.7992 118.8449 120.5661 120.5629 121.1443 119.3413 119.5127 121.1449 119.3428 119.5106 111.7855 110.2697 110.2794 104.8636 104.8082 114.6237 111.6775 111.6782 110.6654 108.1138 107.2435 107.2477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 3 4 4 11 11 3 3 3 4 4 4 5 5 5 2 2 7 7 2 2 6 6 5 5 13 13 5 5 14 14 10 10 12 12 9 9 12 12 9 9 9 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 6 7 6 7 6 7 1 17 18 1 17 18 1 17 18 9 13 9 13 10 14 10 14 8 15 8 15 8 16 8 16 6 15 6 15 7 16 7 16 19 20 21 19 20 -155.8558 21.2985 -21.1755 155.9787 91.4555 -91.3903 66.6472 -52.8299 -173.8978 -67.5515 172.9713 51.9035 179.5614 60.0842 -60.9837 178.3621 0.0613 1.3774 -176.9234 -178.3635 -0.0678 -1.379 176.9167 -0.5111 -180.0441 177.7676 -1.7654 0.5143 180.0448 -177.7594 1.7711 -0.2718 179.2604 -178.4232 1.109 0.2702 -179.2596 178.4216 -1.1081 -151.3991 -30.1984 89.2041 30.4814 151.6821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.131824 0.000000 3.490899 1.446630 0.000000 3.505947 1.446762 2.516212 0.000000 4.520221 1.730966 2.590450 2.590255 0.000000 5.298503 2.716859 3.843016 2.945788 1.398888 0.000000 5.287111 2.716906 2.947098 3.843665 1.398905 2.420208 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4.336411 3.285556 5.907577 5.185412 0.000000 2.558898 2.502714 3.802280 3.021751 3.086266 3.425700 4.040595 5.277033 4.568133 5.040486 1.098632 6.667973 3.289201 4.345480 5.194553 5.920008 1.849275 0.000000 9.195352 6.712081 7.228819 7.573642 4.838465 4.618390 4.112635 2.180947 3.429270 2.719230 7.247793 1.103545 5.583591 4.839470 3.752734 2.515419 6.836250 7.086330 0.000000 9.199316 6.711994 7.573896 7.227259 4.838450 4.111901 4.619008 2.180943 2.718127 3.430129 7.249169 1.103530 4.838405 5.584430 2.513356 3.754085 7.074447 6.849890 1.786848 0.000000 9.522904 6.662834 7.225374 7.226638 4.806491 4.341341 4.339813 2.170926 3.074667 3.072573 7.603546 1.107065 5.181693 5.179367 3.180277 3.176626 7.408864 7.421087 1.779805 1.779841 0.000000 1.5192706 0.2321522 0.2309347 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= 146 146 146 146 146 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4371 NPrTT= 21378 LenC2= 4097 LenP2D= 13714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.63D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 144 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -870.747232178603 -870.680454081817 0.066778096786 -871.090945716285 -0.410491634468 -871.134130934734 -0.043185218449 -871.218614242070 -0.084483307336 -871.222061661030 -0.003447418960 -871.222724152165 -0.000662491135 -871.222836633084 -0.000112480919 -871.222839160882 -0.000002527798 -871.222839536371 -0.000000375489 -871.222839782739 -0.000000246368 -871.222839785872 -0.000000003133 -871.222839786732 -0.000000000860 -871.222839786756 -0.000000000024 -871.222839786758 -0.000000000002 -871.222839787 15 8.607919953935e+02 -3.617645064971e+03 1.098563095095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876886. IVT= 85183 IEndB= 85183 NGot= 402653184 MDV= 343397121 LenX= 343397121 LenY= 343375071 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.54759679e+00 -1.07674431e-02 1.61237573e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021283933 -0.000194897 -0.001250910 -0.050717640 -0.000687067 0.102197770 0.049477633 -0.166486190 -0.082465238 0.049070676 0.167722306 -0.079849605 -0.061430040 -0.000136954 0.010635871 0.010239366 0.016559941 -0.000380820 0.010245683 -0.016506401 -0.000569125 -0.005703033 -0.000007803 0.003374819 -0.001261229 0.000103880 -0.000917345 -0.001224388 -0.000113314 -0.000920112 0.000989497 -0.000192855 0.064995218 -0.013993391 -0.000027897 0.002010326 0.001497209 -0.000693171 -0.000494474 0.001493513 0.000674908 -0.000490843 -0.002344281 0.003741109 0.000680626 -0.002335514 -0.003760100 0.000636564 -0.001631087 -0.001024925 -0.008033458 -0.001647880 0.001036987 -0.008083708 0.000103673 -0.003538572 0.000903457 0.000103529 0.003530942 0.000929649 -0.002216227 0.000000073 -0.002908663 0.167722306 0.039176775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.299927569307 -871.299932936555 -0.000005367248 -871.299907801759 0.000025134796 -871.299962992588 -0.000055190829 -871.299964703326 -0.000001710738 -871.299964721859 -0.000000018532 -871.299964734588 -0.000000012730 -871.299964738174 -0.000000003586 -871.299964738460 -0.000000000286 -871.299964738496 -0.000000000035 -871.299964738495 0.000000000001 -871.299964738 11 8.591097411781e+02 -3.541617082727e+03 1.062052129019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=60876886. IVT= 85183 IEndB= 85183 NGot= 402653184 MDV= 343397121 LenX= 343397121 LenY= 343375071 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= 10878 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 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 -88.294037 -18.765990 -18.765945 -9.995947 -9.967269 -9.950971 -9.945790 -9.945762 -9.937744 -9.937725 -9.915606 -7.886313 -5.906216 -5.904336 -5.903246 -0.969345 -0.879666 -0.817865 -0.785767 -0.742469 -0.711657 -0.689621 -0.648264 -0.599327 -0.585089 -0.547598 -0.493985 -0.455327 -0.445438 -0.444748 -0.431524 -0.417387 -0.410343 -0.398459 -0.390058 -0.388536 -0.365011 -0.350195 -0.344653 -0.332607 -0.281523 -0.264619 -0.261229 -0.256780 -0.247306 -0.241051 -0.239255 -0.235146 -0.094562 -0.087344 -0.072640 -0.062769 -0.025119 -0.009495 0.009212 0.040271 0.045831 0.062172 0.065617 0.077340 0.091394 0.110993 0.117228 0.128554 0.130435 0.140326 0.141270 0.161302 0.167233 0.177893 0.197055 0.214705 0.228471 0.241575 0.253678 0.256445 0.267416 0.295899 0.302949 0.318345 0.325610 0.326353 0.346091 0.347191 0.362011 0.377148 0.379182 0.397588 0.401561 0.401753 0.407536 0.428684 0.449949 0.452715 0.466270 0.472052 0.473796 0.529518 0.562784 0.593396 0.599303 0.618549 0.632097 0.642494 0.698406 0.700538 0.709487 0.712157 0.784476 0.791991 0.796026 0.836483 0.869391 0.870529 0.896948 0.925227 0.952349 0.973517 1.001075 1.012611 1.033902 1.054368 1.068471 1.072288 1.152626 1.189741 1.247582 1.316665 1.374817 1.417391 1.482917 5.056835 5.070078 5.118662 6.167754 7.370690 22.264236 22.465232 22.505110 22.542036 22.587651 22.627788 22.670066 22.748618 41.414536 41.433041 191.612675 121.097986 29.119259 29.119268 15.956623 15.953417 15.956795 15.953623 15.955742 15.954253 15.955819 15.955918 18.405558 17.467624 17.473526 17.476196 2.592297 2.847299 1.530176 0.824963 1.661081 1.622583 1.795651 1.427629 2.072073 1.463192 1.606114 1.462485 1.283060 1.527368 1.146942 1.804688 1.408473 1.177263 0.944402 2.428828 1.149730 1.233352 1.028937 1.559581 1.351983 1.040058 0.766558 1.162339 1.431069 1.873841 2.231746 2.336293 1.961212 1.790329 2.822315 1.379594 1.495027 2.534711 2.535372 2.801352 0.695801 0.314305 0.585689 1.559187 0.986286 1.253767 0.982721 1.055181 1.280305 1.240246 1.173415 1.157228 1.066494 1.448617 0.828020 1.127356 1.288116 1.352215 1.140462 1.281756 1.143301 1.359273 1.690364 1.808217 1.602677 1.845322 1.191742 1.683735 2.188195 1.748022 2.007641 2.142804 1.602074 1.422987 1.786950 1.500926 1.737486 1.652350 1.056526 1.710444 2.099755 2.142560 2.334443 2.799633 3.528040 2.498330 2.301501 1.943449 2.469884 2.518015 2.600761 2.678795 2.227209 2.770509 2.408676 2.583225 2.576751 3.016416 2.933275 2.929860 2.861446 3.002215 3.104025 2.980180 3.012907 3.048376 2.602293 2.692340 2.728558 2.544116 2.725932 2.539310 2.957435 4.601882 3.189046 4.617342 13.494149 13.857968 13.884763 3.338992 29.741145 57.405848 57.393125 57.408571 57.407992 57.402239 57.383701 57.395783 57.383137 105.857775 105.854813 495.374912 8.591097411780D+02 PT748.100S 2017-12-20T01:01:42.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O C C C C C C C C H H H H H H H H H 0.102777 1.149278 -0.559534 -0.560241 -0.180961 -0.231245 -0.231272 0.481508 -0.374820 -0.374265 -0.831448 -0.814320 0.281973 0.281890 0.252487 0.252473 0.320449 0.320571 0.233239 0.233223 0.248238 0.00000 -9.95097 -9.94579 -9.94576 -9.93774 -9.93773 -9.91561 -7.88631 -5.90622 -5.90434 -5.90325 -0.96934 -0.87967 -0.81787 -0.78577 -0.74247 -0.71166 -0.68962 -0.64826 -0.59933 -0.58509 -0.54760 -0.49398 -0.45533 -0.44544 -0.44475 -0.43152 -0.41739 -0.41034 -0.39846 -0.39006 -0.38854 -0.36501 -0.35019 -0.34465 -0.33261 -0.28152 -0.26462 -0.26123 -0.25678 -0.24731 -0.24105 -0.23925 -0.23515 -0.09456 -0.08734 -0.07264 -0.06277 -0.02512 -0.00949 0.00921 0.04027 0.04583 0.06217 0.06562 0.07734 0.09139 0.11099 0.11723 0.12855 0.13043 0.14033 0.14127 0.16130 0.16723 0.17789 0.19705 0.21471 0.22847 0.24158 0.25368 0.25645 0.26742 0.29590 0.30295 0.31835 0.32561 0.32635 0.34609 0.34719 0.36201 0.37715 0.37918 0.39759 0.40156 0.40175 0.40754 0.42868 0.44995 0.45271 0.46627 0.47205 0.47380 0.52952 0.56278 0.59340 0.59930 0.61855 0.63210 0.64249 0.69841 0.70054 0.70949 0.71216 0.78448 0.79199 0.79603 0.83648 0.86939 0.87053 0.89695 0.92523 0.95235 0.97352 1.00107 1.01261 1.03390 1.05437 1.06847 1.07229 1.15263 1.18974 1.24758 1.31666 1.37482 1.41739 1.48292 5.05683 5.07008 5.11866 6.16775 7.37069 22.26424 22.46523 22.50511 22.54204 22.58765 22.62779 22.67007 22.74862 41.41454 41.43304 191.61267 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 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 -88.29404 -18.76599 -18.76595 -9.99595 -9.96727 -9.95097 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0.00035 -0.00012 -0.00089 0.00000 -0.01498 0.00051 -0.00110 -0.00001 0.00290 0.01356 -0.02386 0.00001 0.03125 0.01417 -0.00014 0.02566 0.00135 0.00309 0.02390 -0.00004 -0.13533 0.00073 0.00887 -0.00041 0.08931 -0.02731 0.00021 -0.02061 -0.00059 0.00014 0.10708 0.04688 0.00040 0.00012 -0.00969 -0.09307 -0.07731 -0.00073 0.08081 -0.10411 0.01311 -0.00040 -0.04544 0.00031 0.12939 -0.21755 -0.45459 -0.80065 -0.08639 0.18320 0.00017 -0.00100 0.13054 -1.33845 1.73574 -0.00307 -0.00034 -0.36387 -0.01182 -0.07497 0.00319 -0.24342 0.01432 0.29473 0.00007 -0.23713 -0.00332 0.34103 0.00952 0.00038 -0.10113 0.13279 0.54662 0.00989 0.18901 0.31791 0.07482 0.17632 -0.00901 -0.48232 -0.01025 -0.20421 -0.00380 -0.29374 -0.25683 0.00094 -0.03158 0.00027 -0.31685 -0.00278 0.04383 -0.14507 -0.00750 -0.03831 0.59408 -0.00240 -0.15409 -0.06097 -0.00238 -1.29955 -0.44683 -0.52869 -0.07255 0.78745 0.00589 1.16612 -0.01477 0.47073 0.00818 -1.78908 0.04802 0.00266 -0.49530 0.56807 -0.00080 -0.00018 -0.01485 -0.07442 0.00252 -0.03911 0.00007 -0.02807 -0.02525 -0.07775 0.02434 -0.05482 -0.00004 -0.08945 -0.07147 -0.00003 -0.01068 0.00000 -0.00803 -0.00395 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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1.13260 0.60740 1.79773 1.79641 1.79712 0.20960 0.20777 0.20985 0.70439 0.70723 0.69330 0.51721 0.24262 0.48535 1.13288 0.85890 0.98023 1.01948 1.21840 0.87859 1.15924 0.49121 0.32244 0.46562 1.13288 0.85890 0.98020 1.01948 1.21868 0.87393 1.16366 0.49151 0.31992 0.46820 1.17446 0.81391 0.74547 0.59255 0.78088 0.94756 0.83984 -0.02543 -0.02852 0.25103 1.17439 0.81405 0.75534 0.54047 0.91899 0.94117 0.75148 0.01832 0.12617 0.21083 1.17439 0.81405 0.75533 0.54051 0.91913 0.94081 0.75172 0.01882 0.12543 0.21117 1.17447 0.81405 0.76330 0.38905 0.90591 0.91550 0.73636 -0.11415 -0.22534 0.19285 1.17440 0.81406 0.75378 0.55312 0.90759 0.93406 0.76565 0.08296 0.13599 0.23898 1.17440 0.81406 0.75377 0.55314 0.90753 0.93419 0.76558 0.08224 0.13660 0.23857 1.17454 0.81408 0.72852 0.88592 0.75915 0.99447 0.80638 0.12090 0.27182 0.17827 1.17418 0.81434 0.72349 0.73381 0.86754 0.94001 0.92838 0.13733 0.24831 0.22995 0.50671 0.20481 0.50672 0.20483 0.51408 0.23906 0.51408 0.23908 0.50205 0.18518 0.50200 0.18504 0.50919 0.25991 0.50922 0.25992 0.50506 0.24798 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O C C C C C C C C H H H H H H H H H 0.107949 0.939729 -0.527004 -0.527358 -0.091758 -0.251213 -0.251371 0.448018 -0.360577 -0.360087 -0.734064 -0.797337 0.288485 0.288447 0.246856 0.246845 0.312767 0.312961 0.230890 0.230859 0.246959 0.00000 -2.47552815e+00 -1.24107254e-02 1.75964398e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2922 -0.0315 4.4726 7.7199 -87.1505 -87.3728 -93.6263 -0.0553 8.6762 0.0624 2.2327 2.0104 -4.2431 -0.0553 8.6762 0.0624 -223.5226 -0.0970 -25.0775 -80.9324 -0.1791 13.4576 -59.6466 0.1694 1.4535 -0.0749 -3934.2060 -479.7226 -501.2290 0.5055 -104.5777 1.0392 1.2485 -130.0606 0.4124 -801.9867 -815.6979 -181.0408 0.3083 -30.2208 0.7234 0 -871.2999647 3.916E-9 3.118E-4 1.6599613,1.4946776,-3.1546389,-0.041088,6.4505236,0.0464017 C01 [X(C8H9Br1O2S1)] -2.4755282 -0.0124107 1.759644 @ 0.000259980 0.000001884 -0.000024666 -0.000897974 0.000009032 0.000475277 0.000051810 -0.000335376 -0.000197068 0.000052186 0.000324346 -0.000195733 0.001663238 0.000005101 -0.000388169 -0.000591147 0.000323369 0.000182034 -0.000589699 -0.000327014 0.000173968 -0.000333465 -0.000000796 0.000118375 0.000388243 -0.000117797 -0.000112382 0.000388155 0.000120224 -0.000111468 -0.000434377 0.000002281 -0.000085638 -0.000223846 -0.000000436 0.000063959 0.000072222 -0.000039401 -0.000013025 0.000073430 0.000040231 -0.000011954 -0.000047280 0.000107903 0.000010022 -0.000046499 -0.000108651 0.000008681 0.000055025 -0.000033074 0.000090907 0.000052485 0.000029307 0.000099000 0.000061633 -0.000113435 -0.000007307 0.000061483 0.000112886 -0.000006524 -0.000015603 -0.000000583 -0.000068289 240.0533999999999 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000232635 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.0533999999999 0 1 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31194.inp" -scrdir="/scratch/" chk=000232635-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 000232635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 32 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001594 0.000311 0.172796 0.037480 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.401894e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.1552498128 147 331 147 48 48 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.267924 0.000000 3.713445 1.631529 0.000000 3.723501 1.631627 2.863960 0.000000 4.793933 1.900279 2.861657 2.861563 0.000000 5.538421 2.845280 4.104366 3.123779 1.403466 0.000000 5.531727 2.845406 3.124626 4.104810 1.403492 2.474547 0.000000 7.390055 4.697867 5.419519 5.419300 2.798067 2.468201 2.468212 0.000000 6.819186 4.159013 5.233505 4.514523 2.409006 1.412985 2.837369 1.420848 0.000000 6.813772 4.159068 4.515184 5.233732 2.408994 2.837354 1.412953 1.420884 2.446564 0.000000 1.961429 1.985356 2.928104 2.927267 2.988798 3.744436 3.743814 5.453525 4.938307 4.937800 0.000000 8.856593 6.214475 6.881885 6.881674 4.315052 3.856474 3.856447 1.517176 2.552078 2.552066 6.905096 0.000000 5.368037 2.949154 4.418545 2.660138 2.175711 1.095363 3.457516 3.469002 2.197207 3.931994 3.782359 4.747086 0.000000 5.356036 2.949459 2.661717 4.419482 2.175793 3.457549 1.095362 3.468980 3.932008 2.197124 3.781416 4.746993 4.346134 0.000000 7.550206 5.016444 6.204656 5.103758 3.405279 2.171342 3.933137 2.180268 1.095802 3.440064 5.722392 2.754953 2.527504 5.027639 0.000000 7.541565 5.016564 5.104735 6.205116 3.405290 3.933130 2.171337 2.180283 3.440051 1.095810 5.721656 2.754884 5.027634 2.527417 4.346178 0.000000 2.558770 2.503535 3.030711 3.801449 3.078330 4.030421 3.418084 5.265095 5.028526 4.558098 1.098642 6.655396 4.336411 3.285556 5.907577 5.185411 0.000000 2.558897 2.502714 3.802281 3.021751 3.086266 3.425701 4.040595 5.277034 4.568133 5.040486 1.098632 6.667974 3.289201 4.345480 5.194553 5.920008 1.849276 0.000000 9.195352 6.712081 7.228819 7.573641 4.838465 4.618389 4.112635 2.180946 3.429270 2.719231 7.247793 1.103544 5.583591 4.839470 3.752734 2.515419 6.836249 7.086330 0.000000 9.199316 6.711994 7.573896 7.227258 4.838451 4.111901 4.619007 2.180943 2.718127 3.430129 7.249169 1.103530 4.838405 5.584430 2.513356 3.754085 7.074447 6.849890 1.786848 0.000000 9.522903 6.662833 7.225373 7.226637 4.806491 4.341340 4.339812 2.170925 3.074667 3.072572 7.603545 1.107064 5.181693 5.179367 3.180277 3.176625 7.408863 7.421087 1.779804 1.779841 0.000000 C8H9BrO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.0533999999999 AuxInfo=1/0/N:12,9,10,6,7,11,8,5,1,3,4,2/E:(2,3)(4,5)(10,11)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.1,11.1/rA:21BrSO1O1C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;s2;s2;s5;s5;;s6s8;s7s8;s1s2;s8;s6;s7;s9;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5192707 0.2321522 0.2309347 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= 4371 NPrTT= 21378 LenC2= 4097 LenP2D= 13714. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 147 RedAO= T EigKep= 8.63D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -870.779965053204 -869.671661799714 1.108303253490 -870.639407141837 -0.967745342123 -871.096406600322 -0.456999458485 -871.276209257609 -0.179802657286 -871.286193036002 -0.009983778394 -871.295117537960 -0.008924501957 -871.299765694831 -0.004648156871 -871.299943543355 -0.000177848525 -871.299958586896 -0.000015043541 -871.299959974932 -0.000001388035 -871.299960246233 -0.000000271302 -871.299960267315 -0.000000021082 -871.299960269398 -0.000000002084 -871.299960269745 -0.000000000347 -871.299960269769 -0.000000000023 -871.299960269755 0.000000000014 -871.299960270 17 8.591096801725e+02 -3.541617014454e+03 1.062052124199e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=60877126. IVT= 85423 IEndB= 85423 NGot= 402653184 MDV= 343396881 LenX= 343396881 LenY= 343374831 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652823 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=60798189. 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= 10878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 64 vectors produced by pass 0 Test12= 7.20D-15 1.52D-09 XBig12= 3.62D+02 8.97D+00. AX will form 64 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.20D-15 1.52D-09 XBig12= 2.01D+02 4.51D+00. 63 vectors produced by pass 2 Test12= 7.20D-15 1.52D-09 XBig12= 5.04D-01 1.38D-01. 63 vectors produced by pass 3 Test12= 7.20D-15 1.52D-09 XBig12= 4.75D-04 3.30D-03. 50 vectors produced by pass 4 Test12= 7.20D-15 1.52D-09 XBig12= 9.60D-08 3.09D-05. 8 vectors produced by pass 5 Test12= 7.20D-15 1.52D-09 XBig12= 9.78D-12 4.38D-07. 3 vectors produced by pass 6 Test12= 7.20D-15 1.52D-09 XBig12= 2.22D-15 9.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.598 -1.209 115.710 -10.865 -3.847 83.434 333.333 -3.231 297.954 -30.399 -16.243 162.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.900S 2017-12-20T01:04:59.000+01:00 -88.29404 -18.76599 -18.76595 -9.99595 -9.96728 -9.95097 -9.94579 -9.94576 -9.93774 -9.93772 -9.91561 -7.88632 -5.90622 -5.90434 -5.90325 -0.96934 -0.87967 -0.81787 -0.78577 -0.74247 -0.71166 -0.68962 -0.64826 -0.59933 -0.58509 -0.54760 -0.49399 -0.45533 -0.44544 -0.44475 -0.43152 -0.41739 -0.41034 -0.39846 -0.39006 -0.38854 -0.36501 -0.35019 -0.34465 -0.33261 -0.28152 -0.26461 -0.26122 -0.25678 -0.24731 -0.24105 -0.23925 -0.23515 -0.09457 -0.08735 -0.07264 -0.06277 -0.02512 -0.00949 0.00921 0.04026 0.04583 0.06215 0.06561 0.07734 0.09139 0.11099 0.11723 0.12855 0.13043 0.14032 0.14126 0.16130 0.16723 0.17790 0.19702 0.21468 0.22845 0.24158 0.25367 0.25643 0.26743 0.29589 0.30298 0.31836 0.32561 0.32637 0.34608 0.34722 0.36202 0.37712 0.37922 0.39756 0.40158 0.40176 0.40753 0.42866 0.44995 0.45277 0.46625 0.47206 0.47378 0.52954 0.56278 0.59340 0.59931 0.61855 0.63219 0.64248 0.69840 0.70055 0.70944 0.71212 0.78448 0.79195 0.79602 0.83647 0.86940 0.87052 0.89696 0.92524 0.95234 0.97351 1.00106 1.01262 1.03393 1.05437 1.06846 1.07230 1.15261 1.18978 1.24757 1.31666 1.37482 1.41742 1.48294 5.05684 5.07008 5.11863 6.16777 7.37068 22.26423 22.46523 22.50511 22.54204 22.58765 22.62779 22.67007 22.74862 41.41453 41.43304 191.61267 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Br S O O C C C C C C C C H H H H H H H H H 0.107948 0.939769 -0.527018 -0.527366 -0.091885 -0.251128 -0.251361 0.447966 -0.360550 -0.359957 -0.734168 -0.797361 0.288482 0.288459 0.246851 0.246793 0.312802 0.312991 0.230893 0.230869 0.246970 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br S O O C C C C C C C C 0.107948 0.939769 -0.527018 -0.527366 -0.091885 0.037354 0.037098 0.447966 -0.113699 -0.113164 -0.108375 -0.088628 0.00000 2.24470949e+00 -2.44604424e-01 -2.03143714e+00 2.09598490e+02 -1.20894671e+00 1.15710198e+02 -1.08654325e+01 -3.84673520e+00 8.34336800e+01 -10.4413 -6.9111 -2.1195 -0.0017 0.0013 0.0013 8.1570 12.8074 42.6286 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 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