Gaussian 09 GINC-KIMIK2031 CBGUSER 000170579 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 189.9962999999999 0 1 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31250.inp" -scrdir="/scratch/" chk=000170579.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 1.0078250 3 2 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 7 7 9 9 9 10 10 10 8 5 19 20 5 6 9 6 7 10 8 11 8 12 13 14 15 16 17 18 1.8988 1.4153 1.0101 1.0117 1.395 1.3949 1.4947 1.3948 1.3949 1.4912 1.3949 1.0874 1.3949 1.0878 1.0951 1.095 1.0957 1.0946 1.0953 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 5 5 6 6 6 7 2 2 3 3 3 4 4 4 8 1 1 5 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 20 6 9 9 7 10 10 3 8 8 4 11 11 8 12 12 5 7 7 13 14 15 14 15 15 16 17 18 17 18 18 121.4237 119.1841 119.3922 120.0039 121.2737 118.7224 119.9958 119.9911 120.0131 119.2967 120.7092 119.994 120.0035 120.3037 119.6928 120.0055 119.6113 120.3831 121.8628 118.1398 119.9973 110.5868 110.5886 111.7922 109.5642 107.0888 107.0905 110.0641 111.1714 111.1667 108.6874 108.69 106.9585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 20 20 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 3 3 4 4 12 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 3 8 3 8 2 8 2 8 4 11 4 11 13 14 15 13 14 15 3 11 3 11 8 12 8 12 16 17 18 16 17 18 1 7 1 7 1 5 1 5 -0.0615 179.9524 -179.9717 0.0422 -179.9862 0.0 0.0197 -179.9941 0.0 -179.8786 179.9943 0.1157 -60.7585 60.7893 -179.983 119.2473 -119.2049 0.0228 0.0 179.8793 -179.9994 -0.1201 0.0 -179.905 179.9994 0.0944 89.9958 -149.5232 -30.4855 -90.0036 30.4775 149.5151 0.0707 179.986 -179.9153 0.0 179.9185 0.0 -0.1773 179.9043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 120 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 20 20 20 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= 3160 NPrTT= 15625 LenC2= 3090 LenP2D= 11148. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.60D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00836 0.00881 0.01489 0.01489 0.01607 0.01646 0.01946 0.02150 0.02156 0.02156 0.02156 0.02157 0.02160 0.07069 0.07173 0.07223 0.07255 0.14402 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16139 0.16179 0.16575 0.20892 0.23739 0.23920 0.24995 0.24999 0.25090 0.25502 0.33045 0.34124 0.34181 0.34202 0.34238 0.34275 0.34407 0.34700 0.35074 0.35411 0.41562 0.42405 0.43065 0.45586 0.45698 0.45972 0.46476 0.46551 0.49979 RFO step: Lambda=-3.53387253D-05 EMin= 8.36099623D-03 1 2 3 0.00294493 0.00001260 0.00000000 0.00000782 0.00000461 0.00000461 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.72958 2.63560 1.91643 1.92192 2.71075 2.66888 2.86911 2.68210 2.67641 2.87480 2.68977 2.07437 2.65924 2.07043 2.09677 2.09674 2.08390 2.09396 2.08820 2.08863 2.10787 2.09473 2.08058 2.08344 2.08438 2.11535 2.05508 2.11976 2.10818 2.10722 2.12446 2.05150 2.14151 2.06595 2.07573 2.09812 2.09613 2.08893 2.07829 2.06818 2.13670 1.95311 1.95253 1.93231 1.87531 1.87329 1.87330 1.94667 1.94588 1.94234 1.87249 1.87271 1.88005 -0.00188 -3.14004 3.13891 0.00075 -3.13770 0.00060 -0.00119 3.13711 -0.00314 3.13914 -3.13956 0.00272 -1.04981 1.05576 -3.13881 2.08660 -2.09101 -0.00239 0.00625 -3.13603 -3.11599 0.02492 -0.00688 3.13640 3.11549 -0.02442 1.55731 -2.63299 -0.53344 -1.56434 0.52855 2.62810 0.00177 3.13684 -3.13649 -0.00143 3.13981 0.00471 -0.00347 -3.13857 0.00098 -0.00129 -0.00002 -0.00010 0.00058 -0.00134 -0.00048 -0.00096 -0.00017 -0.00092 -0.00074 -0.00008 -0.00146 -0.00039 -0.00026 -0.00026 -0.00022 -0.00022 -0.00034 -0.00032 0.00013 0.00005 -0.00019 0.00041 -0.00060 0.00019 -0.00025 0.00004 0.00021 0.00011 0.00139 -0.00150 0.00037 -0.00025 -0.00012 -0.00046 0.00035 0.00011 -0.00096 -0.00046 0.00143 -0.00011 -0.00007 0.00030 0.00004 -0.00008 -0.00009 -0.00014 0.00001 0.00007 0.00002 -0.00001 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00008 0.00005 -0.00001 -0.00007 0.00006 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00500 -0.00585 0.00046 0.00031 0.00363 -0.00257 -0.00148 -0.00034 0.00082 -0.00242 0.00009 0.00142 -0.00329 0.00051 0.00084 0.00085 0.00085 0.00093 0.00059 0.00079 -0.00074 0.00082 -0.00008 0.00085 -0.00254 0.00168 -0.00105 0.00050 0.00051 0.00327 0.00242 -0.00569 0.00208 -0.00254 0.00046 -0.00241 0.00305 -0.00065 -0.00587 -0.00034 0.00621 -0.00015 -0.00015 -0.00117 -0.00150 0.00155 0.00155 -0.00024 -0.00178 -0.00114 -0.00001 -0.00018 0.00358 -0.00012 0.00019 -0.00046 -0.00015 0.00025 -0.00004 -0.00053 -0.00082 -0.00030 -0.00100 0.00050 -0.00020 0.00142 -0.00072 0.00035 0.00063 -0.00151 -0.00045 0.00061 0.00131 0.00288 0.00358 -0.00058 -0.00111 -0.00283 -0.00337 -0.00160 -0.00300 -0.00044 0.00075 -0.00065 0.00191 0.00032 -0.00025 0.00060 0.00004 -0.00029 0.00028 0.00025 0.00082 0.00484 0.00069 -0.00035 -0.00041 -0.00042 -0.00104 0.00008 -0.00179 -0.00065 -0.00061 -0.00129 -0.00126 -0.00085 -0.00169 -0.00133 -0.00133 -0.00140 -0.00129 -0.00156 -0.00167 0.00159 -0.00005 -0.00154 0.00132 -0.00143 0.00011 -0.00121 0.00026 0.00097 -0.00204 0.00530 -0.00325 0.00096 0.00016 -0.00112 -0.00060 -0.00023 0.00083 -0.00066 -0.00212 0.00278 -0.00049 -0.00024 0.00350 0.00062 -0.00171 -0.00188 -0.00098 0.00201 0.00185 -0.00058 -0.00076 -0.00176 -0.00025 -0.00049 -0.00046 -0.00069 -0.00130 -0.00106 -0.00053 -0.00029 0.00063 0.00018 -0.00015 -0.00059 -0.00066 -0.00038 -0.00054 0.00013 0.00041 0.00024 -0.00031 0.00014 -0.00176 -0.00131 0.00046 -0.00020 0.00189 0.00123 -0.00090 -0.00093 -0.00053 -0.00237 -0.00240 -0.00200 0.00075 0.00147 0.00052 0.00124 -0.00023 -0.00095 0.00043 -0.00029 0.00984 -0.00516 0.00011 -0.00010 0.00322 -0.00362 -0.00140 -0.00214 0.00017 -0.00302 -0.00119 0.00015 -0.00414 -0.00118 -0.00049 -0.00048 -0.00055 -0.00035 -0.00097 -0.00088 0.00085 0.00077 -0.00162 0.00217 -0.00396 0.00179 -0.00227 0.00077 0.00149 0.00122 0.00771 -0.00893 0.00303 -0.00237 -0.00066 -0.00300 0.00282 0.00019 -0.00653 -0.00246 0.00900 -0.00064 -0.00040 0.00233 -0.00088 -0.00016 -0.00033 -0.00122 0.00023 0.00070 -0.00059 -0.00094 0.00182 -0.00037 -0.00030 -0.00092 -0.00084 -0.00105 -0.00109 -0.00106 -0.00110 0.00033 -0.00082 0.00035 -0.00079 0.00076 -0.00110 -0.00019 0.00076 -0.00110 -0.00020 0.00030 0.00145 0.00112 0.00227 -0.00012 -0.00132 -0.00094 -0.00214 -0.00251 -0.00393 -0.00097 -0.00163 -0.00305 -0.00009 0.00106 0.00122 0.00112 0.00128 -0.00052 -0.00067 0.00067 0.00053 3.73941 2.63044 1.91655 1.92182 2.71397 2.66526 2.86771 2.67996 2.67657 2.87178 2.68858 2.07452 2.65510 2.06925 2.09627 2.09626 2.08335 2.09361 2.08723 2.08776 2.10872 2.09550 2.07897 2.08561 2.08042 2.11714 2.05281 2.12053 2.10966 2.10843 2.13217 2.04258 2.14454 2.06358 2.07507 2.09511 2.09895 2.08912 2.07176 2.06571 2.14570 1.95248 1.95214 1.93464 1.87443 1.87313 1.87297 1.94546 1.94611 1.94304 1.87191 1.87177 1.88188 -0.00225 -3.14034 3.13799 -0.00009 -3.13875 -0.00050 -0.00225 3.13601 -0.00281 3.13832 -3.13920 0.00193 -1.04905 1.05466 -3.13900 2.08736 -2.09212 -0.00259 0.00655 -3.13458 -3.11487 0.02719 -0.00700 3.13507 3.11455 -0.02656 1.55480 -2.63692 -0.53441 -1.56596 0.52550 2.62801 0.00283 3.13806 -3.13538 -0.00015 3.13928 0.00403 -0.00279 -3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001500 0.000451 0.008297 0.002945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.672399e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 2 2 3 3 3 4 4 4 5 6 7 7 9 9 9 10 10 10 8 5 19 20 5 6 9 6 7 10 8 11 8 12 13 14 15 16 17 18 1.9736 1.3947 1.0141 1.017 1.4345 1.4123 1.5183 1.4193 1.4163 1.5213 1.4234 1.0977 1.4072 1.0956 1.1096 1.1095 1.1028 1.1081 1.105 1.1053 -DE/DX = 0.001|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0015|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 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 5 5 19 5 5 6 6 6 7 2 2 3 3 3 4 4 4 8 1 1 5 3 3 3 13 13 14 4 4 4 16 16 17 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 19 20 20 6 9 9 7 10 10 3 8 8 4 11 11 8 12 12 5 7 7 13 14 15 14 15 15 16 17 18 17 18 18 120.7719 120.0193 119.2087 119.3723 119.4264 121.2006 117.7477 121.4533 120.7896 120.7347 121.7225 117.5425 122.6993 118.3703 118.9304 120.2134 120.0995 119.6871 119.0774 118.4979 122.4237 111.9052 111.872 110.7131 107.4475 107.3315 107.332 111.5362 111.4909 111.2877 107.286 107.2985 107.719 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0014|-DE/DX = -0.0015|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0005|-DE/DX = 0.0014|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 D38 D39 19 19 20 20 6 6 9 9 5 5 9 9 5 5 5 6 6 6 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 3 3 4 4 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 3 8 3 8 2 8 2 8 4 11 4 11 13 14 15 13 14 15 3 11 3 11 8 12 8 12 16 17 18 16 17 18 1 7 1 7 1 5 1 -0.1076 -179.911 179.8462 0.0429 -179.7771 0.0343 -0.0683 179.7431 -0.1798 179.8592 -179.8833 0.1557 -60.1497 60.4904 -179.8404 119.5536 -119.8062 -0.137 0.3579 -179.6814 -178.533 1.4278 -0.3944 179.7023 178.5042 -1.3991 89.2275 -150.859 -30.5639 -89.6298 30.2837 150.5788 0.1015 179.7274 -179.7078 -0.0819 179.8976 0.2696 -0.1987 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.145065 0.000000 4.187358 2.425128 0.000000 4.151669 4.205146 2.415960 0.000000 2.889251 1.415321 1.394961 2.789896 0.000000 4.688040 3.704176 1.394857 1.394804 2.416102 0.000000 2.837239 3.715514 2.789665 1.394898 2.416037 2.415901 0.000000 1.898844 2.442391 2.416016 2.416137 1.394897 2.789796 1.394940 0.000000 5.404180 2.863787 1.494697 3.774044 2.518896 2.486684 4.284120 3.795380 0.000000 5.326645 5.696382 3.781570 1.491247 4.281143 2.499747 2.500104 3.781917 4.984807 0.000000 5.775322 4.581289 2.158438 2.151891 3.403613 1.087433 3.399324 3.877217 2.687718 2.701258 0.000000 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6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21141 0.79436 1.22558 1.09383 1.35942 0.40940 0.29885 0.55324 0.01956 0.01631 0.02649 1.15902 0.83141 0.80788 0.76916 0.94227 0.98781 1.22492 0.19363 0.21419 0.58413 1.17427 0.81397 0.75378 0.31750 0.92898 0.89258 0.81074 -0.14011 -0.17308 0.22031 1.17432 0.81404 0.75677 0.32614 0.90640 0.92215 0.78898 -0.12370 -0.28347 0.21102 1.17434 0.81391 0.76166 0.32507 0.83527 0.93957 0.82244 -0.02292 -0.26027 0.16262 1.17434 0.81395 0.74972 0.55276 0.92622 0.93373 0.78065 0.19747 0.24245 0.25465 1.17433 0.81398 0.75084 0.52658 0.90481 0.94693 0.78958 0.08382 0.19276 0.22779 1.17433 0.81395 0.73272 0.72112 0.89043 0.82589 0.88305 0.16095 -0.07586 0.30472 1.17415 0.81429 0.72316 0.72701 0.93818 0.88885 0.92820 0.27648 0.16766 0.21292 1.17415 0.81430 0.72548 0.71392 0.88624 0.93766 0.93072 0.15428 0.24866 0.23333 0.52137 0.23464 0.51732 0.23343 0.51286 0.25774 0.51291 0.25764 0.51436 0.24367 0.51306 0.25202 0.51460 0.26212 0.51464 0.26362 0.49822 0.18119 0.49268 0.19746 0.3334 -2.2066 0.0444 2.2321 -59.6341 -65.6341 -73.4407 -3.9193 -0.0441 0.0056 6.6022 0.6022 -7.2044 -3.9193 -0.0441 0.0056 -21.5252 -72.2430 0.8784 -14.7773 -26.4465 -0.0521 -16.6908 -22.2463 -0.6257 -0.0958 -1216.7385 -1255.4317 -99.4609 -109.6323 1.1930 -104.7158 -1.0670 -2.8681 0.5045 -399.2186 -246.9568 -238.8653 0.6273 2.3027 -40.2012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.162056 0.000000 4.272885 2.459227 0.000000 4.257373 4.277871 2.484920 0.000000 2.941350 1.394699 1.434467 2.883183 0.000000 4.758983 3.737395 1.412309 1.419305 2.457573 0.000000 2.919859 3.756571 2.842426 1.416294 2.480742 2.427362 0.000000 1.973607 2.461458 2.443751 2.447852 1.423364 2.785530 1.407207 0.000000 5.486844 2.895819 1.518268 3.874257 2.550072 2.553697 4.360678 3.838856 0.000000 5.462947 5.798931 3.877815 1.521281 4.404252 2.565548 2.554602 3.846075 5.116565 0.000000 5.856687 4.616680 2.161689 2.174105 3.444810 1.097710 3.422434 3.883223 2.740706 2.764887 0.000000 2.995543 4.629871 3.937917 2.182354 3.463670 3.428740 1.095623 2.169743 5.456169 2.767987 4.338912 0.000000 5.674708 2.892264 2.189345 4.531935 2.879940 3.292714 4.882981 4.212314 1.109563 5.808135 3.512507 5.956123 0.000000 5.681494 2.895482 2.188920 4.533518 2.881727 3.293785 4.887125 4.215677 1.109548 5.799952 3.513362 5.961539 1.788988 0.000000 6.397616 3.983442 2.169228 4.064368 3.468499 2.645825 4.859400 4.612763 1.102754 5.055960 2.367322 5.937693 1.782190 1.782184 0.000000 5.893123 6.276768 4.376820 2.186259 4.907768 3.101018 3.092735 4.348622 5.557527 1.108076 3.203215 3.209721 6.387490 6.081831 5.452617 0.000000 5.443210 6.295761 4.636109 2.183371 4.925083 3.436444 2.721259 4.107097 5.967254 1.105028 3.757987 2.527068 6.556136 6.685407 5.994301 1.782300 0.000000 6.328230 6.291494 4.127577 2.181001 4.919546 2.733414 3.425355 4.597331 5.142993 1.105258 2.526202 3.759639 5.783904 5.929462 4.871707 1.782629 1.784968 0.000000 4.167025 1.014133 2.671248 4.877519 2.102603 4.071799 4.578678 3.379511 2.528734 6.379780 4.777967 5.523522 2.349966 2.352170 3.622105 6.846159 6.978244 6.747727 0.000000 2.658475 1.017034 3.379202 4.864683 2.097338 4.551590 4.073857 2.672395 3.912506 6.366693 5.504122 4.772060 3.847643 3.852276 5.000249 6.834127 6.737106 6.962677 1.751988 0.000000 1.3066985 0.6409955 0.4324111 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= 119 119 119 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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= 3160 NPrTT= 15625 LenC2= 3087 LenP2D= 11087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.99D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -378.258242313587 -378.323132358633 -0.064890045046 -378.475133650045 -0.152001291411 -378.476243720707 -0.001110070663 -378.485392035402 -0.009148314694 -378.485607785208 -0.000215749806 -378.485612059850 -0.000004274643 -378.485615785181 -0.000003725331 -378.485615893447 -0.000000108266 -378.485615936280 -0.000000042833 -378.485615938089 -0.000000001808 -378.485615938322 -0.000000000234 -378.485615938336 -0.000000000014 -378.485615938 13 3.682162577387e+02 -1.836584012546e+03 6.087075390376e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28291724. IVT= 63965 IEndB= 63965 NGot= 939524096 MDV= 912216861 LenX= 912216861 LenY= 912201779 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.31184096e-01 -8.68146068e-01 1.74695463e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017476636 0.018269837 -0.000050385 -0.013294848 0.003995596 -0.000084008 -0.019095230 -0.021223546 0.000732677 -0.012813396 0.002006478 -0.002682363 0.049863941 -0.003936743 -0.000024591 0.003666852 0.001624742 0.000168318 0.001359275 0.007915926 0.000020003 -0.019219961 0.000206418 0.000666661 0.002358699 -0.003346725 -0.000207844 -0.007801611 0.002698025 -0.002564879 -0.002781404 -0.004887627 -0.000409227 -0.001005930 0.004807685 -0.000422142 0.007383971 -0.004168438 -0.005015042 0.007395113 -0.004137691 0.005090760 -0.003722641 -0.001603601 0.000000205 -0.006863915 0.001100340 0.006120451 -0.003046573 0.005826116 -0.000605338 -0.004204138 -0.004617494 -0.000685534 0.000562984 -0.002985753 -0.000024675 0.003782174 0.002456452 -0.000023047 0.049863941 0.009427466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -378.494116826558 -378.494287682738 -0.000170856180 -378.494251181206 0.000036501532 -378.494302532630 -0.000051351424 -378.494303631069 -0.000001098439 -378.494303790383 -0.000000159314 -378.494303803407 -0.000000013024 -378.494303803863 -0.000000000456 -378.494303803891 -0.000000000028 -378.494303803893 -0.000000000003 -378.494303803894 0.000000000000 -378.494303804 11 3.676266240415e+02 -1.820832628440e+03 6.011621828257e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28290062. IVT= 63965 IEndB= 63965 NGot= 939524096 MDV= 912216861 LenX= 912216861 LenY= 912201779 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= 7381 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 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 -14.007862 -9.954660 -9.947248 -9.913313 -9.906263 -9.903965 -9.900749 -9.897883 -9.888343 -0.846626 -0.773949 -0.746823 -0.701937 -0.670688 -0.624313 -0.612717 -0.540741 -0.520383 -0.477957 -0.472666 -0.408553 -0.399509 -0.384066 -0.379903 -0.365424 -0.364781 -0.351840 -0.333818 -0.333198 -0.309673 -0.298942 -0.269347 -0.260446 -0.255322 -0.208925 -0.169174 -0.042432 -0.033331 -0.015409 0.033306 0.052832 0.055125 0.069315 0.099044 0.103887 0.106161 0.117508 0.125422 0.146119 0.157980 0.163100 0.170770 0.176917 0.184164 0.192529 0.215560 0.231394 0.235590 0.245789 0.255291 0.262688 0.285843 0.305484 0.317415 0.323018 0.345043 0.357957 0.369685 0.380557 0.383314 0.390964 0.401517 0.407261 0.421874 0.430578 0.435922 0.440791 0.449468 0.457078 0.468373 0.481495 0.504562 0.515754 0.565116 0.577689 0.626124 0.642055 0.646974 0.719883 0.756328 0.789788 0.794805 0.843948 0.897389 0.909822 0.962787 0.982534 0.993303 1.010770 1.054576 1.073593 1.080394 1.093395 1.101223 1.131287 1.185526 1.259802 1.281049 1.304418 1.394301 1.440426 7.865605 22.293892 22.548138 22.580836 22.629958 22.635920 22.675310 22.708485 22.800040 31.504356 22.046725 15.956308 15.956454 15.955629 15.956494 15.954405 15.956222 15.954469 15.956405 1.777272 1.429193 0.925995 1.505497 1.394496 1.478497 1.562581 1.364354 1.556663 1.324409 1.310734 1.331493 1.302513 0.914794 1.279445 1.162202 0.935262 1.122181 1.185824 1.028376 1.422219 1.356090 1.047431 1.034645 0.786338 1.118446 1.463248 1.436339 1.404436 1.563885 0.627258 0.440741 0.224793 0.886454 1.351597 1.378186 1.036179 1.150153 1.220472 0.894941 1.137081 1.052909 0.952559 1.146017 1.207446 1.263918 1.522219 1.160010 1.243731 1.451026 1.172703 1.281626 1.212429 1.774236 1.338979 1.110433 1.511450 1.712746 2.297599 1.562118 1.619337 1.502387 1.819687 2.008946 2.132573 2.567161 1.601443 1.678452 2.036653 1.891043 1.188513 1.554356 1.916486 1.884743 1.727766 2.629975 3.109164 2.449452 2.297200 2.357803 2.339888 2.209974 2.056617 2.783457 3.112746 3.108235 2.990750 3.024586 3.065923 2.820981 2.538699 2.637358 2.749724 2.752271 2.722295 2.928642 2.672975 2.640555 2.660222 2.621428 2.878356 3.584303 3.479433 57.408448 57.413558 57.404524 57.393618 57.397753 57.385431 57.391210 57.382230 80.070725 3.676266240415D+02 PT308.500S Wed Sep 6 07:53:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br N C C C C C C C C H H H H H H H H H H -0.008464 -0.714429 0.401074 0.507355 0.448308 -0.625922 -0.411412 -0.431324 -0.850910 -0.818739 0.243987 0.249257 0.229399 0.229452 0.241973 0.234915 0.223285 0.221738 0.320590 0.309868 0.00000 -9.90396 -9.90075 -9.89788 -9.88834 -0.84663 -0.77395 -0.74682 -0.70194 -0.67069 -0.62431 -0.61272 -0.54074 -0.52038 -0.47796 -0.47267 -0.40855 -0.39951 -0.38407 -0.37990 -0.36542 -0.36478 -0.35184 -0.33382 -0.33320 -0.30967 -0.29894 -0.26935 -0.26045 -0.25532 -0.20893 -0.16917 -0.04243 -0.03333 -0.01541 0.03331 0.05283 0.05512 0.06932 0.09904 0.10389 0.10616 0.11751 0.12542 0.14612 0.15798 0.16310 0.17077 0.17692 0.18416 0.19253 0.21556 0.23139 0.23559 0.24579 0.25529 0.26269 0.28584 0.30548 0.31741 0.32302 0.34504 0.35796 0.36969 0.38056 0.38331 0.39096 0.40152 0.40726 0.42187 0.43058 0.43592 0.44079 0.44947 0.45708 0.46837 0.48150 0.50456 0.51575 0.56512 0.57769 0.62612 0.64205 0.64697 0.71988 0.75633 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-0.03741 -0.26005 -0.06394 -0.20146 0.04731 -0.05163 0.05920 0.07277 0.14425 0.08644 -0.24697 -0.02549 -0.14328 0.07047 -0.29997 -0.17195 0.06773 -0.09438 -0.43712 -0.26598 -0.00910 0.86704 -0.05021 -0.31075 -0.33310 0.23135 -1.25259 0.62959 -1.24647 -1.20210 -1.06041 1.21342 0.44508 0.21784 1.31146 -0.78866 -0.00710 -0.25063 0.38837 -0.40868 0.10780 -0.08122 -0.18497 -0.45443 0.42033 -0.39465 0.23474 0.65852 -0.93345 -0.02594 -0.00737 -0.01109 -0.03242 0.01829 0.01444 0.04219 -0.00988 -0.03206 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21310 0.78580 1.20757 1.09848 1.35763 0.41586 0.32544 0.56552 0.01975 0.01594 0.02715 1.15902 0.83140 0.80953 0.76386 0.94844 0.99028 1.21931 0.18365 0.21844 0.57008 1.17434 0.81403 0.75100 0.36402 0.91147 0.87372 0.81004 -0.13289 -0.16180 0.22768 1.17438 0.81410 0.75398 0.36975 0.89060 0.90538 0.78826 -0.12247 -0.26047 0.21569 1.17438 0.81398 0.76131 0.35022 0.83780 0.92578 0.80956 -0.01974 -0.26466 0.17339 1.17439 0.81399 0.74933 0.56751 0.91536 0.92489 0.77480 0.18011 0.22413 0.26140 1.17437 0.81402 0.75149 0.54530 0.89492 0.94249 0.78289 0.07821 0.17746 0.23418 1.17445 0.81396 0.73505 0.72255 0.86901 0.79159 0.88141 0.16150 -0.04820 0.30078 1.17419 0.81432 0.72076 0.74183 0.93026 0.87991 0.91932 0.27665 0.17008 0.21564 1.17420 0.81433 0.72328 0.72992 0.87095 0.93189 0.92425 0.15651 0.25208 0.23506 0.51684 0.25174 0.51309 0.24177 0.50741 0.26537 0.50743 0.26538 0.51076 0.24999 0.50779 0.25879 0.51032 0.26593 0.51025 0.26793 0.49616 0.18120 0.48840 0.19564 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br N C C C C C C C C H H H H H H H H H H -0.032223 -0.694017 0.368405 0.470817 0.437991 -0.585901 -0.395337 -0.402100 -0.842962 -0.812462 0.231414 0.245140 0.227217 0.227188 0.239249 0.233413 0.223742 0.221816 0.322642 0.315968 0.00000 1.52771007e-01 -9.69119563e-01 2.22123965e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3883 -2.4633 0.0565 2.4943 -58.5299 -66.1559 -74.1291 -4.8716 -0.0567 0.0000 7.7418 0.1157 -7.8575 -4.8716 -0.0567 0.0000 -24.4595 -76.6777 1.4736 -16.4941 -27.8088 0.5012 -17.3545 -22.9099 -0.5688 -0.1715 -1258.5634 -1296.1050 -101.1526 -117.9926 0.0351 -114.9859 -0.7544 -3.5913 1.1099 -414.8347 -258.8850 -246.8718 1.0405 2.5495 -42.0702 0 -378.4943038 3.916E-9 9.713E-4 5.7558134,0.0860211,-5.8418345,-3.6218973,-0.0421588,0.0000162 C01 [X(C8H10Br1N1)] 0.152771 -0.9691196 0.0222124 @ 0.000722580 0.000683536 -0.000013191 -0.001538704 -0.000225891 0.000035802 -0.002404084 -0.000210795 -0.000057193 -0.000594580 -0.000727937 0.000060074 0.003996552 0.001542652 0.000014810 0.001158482 0.000881989 0.000097116 0.001158436 0.000938775 0.000061714 -0.003846827 -0.002775088 -0.000046919 -0.000032551 0.000337910 -0.000008188 0.000518597 -0.000129627 -0.000356097 0.000097131 0.000024738 -0.000037945 0.000242892 -0.000325787 -0.000032375 -0.000165504 0.000081548 0.000192186 -0.000162531 0.000062424 -0.000194882 0.000284360 0.000002439 0.000012409 0.000139030 -0.000047036 -0.000179717 0.000106475 -0.000238903 0.000235050 0.000135210 0.000213645 0.000226210 0.000148210 0.000074820 0.000004248 0.000036828 -0.000163413 -0.000013112 189.9962999999999 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000170579 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 189.9962999999999 0 1 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31573.inp" -scrdir="/scratch/" chk=000170579-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 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 1.0078250 3 2 0 0 0 0 0 0 0 0 1 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 (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| 0.004042 0.000967 0.087189 0.019292 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.974936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 473.5495199070 121 275 121 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 189.9962999999999 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.162056 0.000000 4.272885 2.459227 0.000000 4.257373 4.277871 2.484919 0.000000 2.941350 1.394699 1.434467 2.883183 0.000000 4.758983 3.737396 1.412310 1.419304 2.457573 0.000000 2.919859 3.756572 2.842425 1.416294 2.480742 2.427361 0.000000 1.973606 2.461459 2.443750 2.447852 1.423364 2.785530 1.407207 0.000000 5.486843 2.895818 1.518268 3.874256 2.550072 2.553697 4.360677 3.838856 0.000000 5.462947 5.798932 3.877815 1.521281 4.404253 2.565548 2.554601 3.846075 5.116565 0.000000 5.856687 4.616681 2.161690 2.174105 3.444810 1.097710 3.422433 3.883223 2.740706 2.764887 0.000000 2.995544 4.629872 3.937917 2.182354 3.463670 3.428740 1.095624 2.169743 5.456169 2.767987 4.338912 0.000000 5.674708 2.892264 2.189345 4.531934 2.879939 3.292714 4.882980 4.212314 1.109563 5.808135 3.512507 5.956123 0.000000 5.681494 2.895482 2.188921 4.533518 2.881728 3.293786 4.887125 4.215678 1.109548 5.799952 3.513363 5.961540 1.788989 0.000000 6.397615 3.983442 2.169228 4.064368 3.468498 2.645826 4.859399 4.612763 1.102753 5.055960 2.367322 5.937693 1.782190 1.782184 0.000000 5.893123 6.276768 4.376820 2.186259 4.907768 3.101018 3.092735 4.348622 5.557527 1.108076 3.203215 3.209720 6.387490 6.081831 5.452617 0.000000 5.443210 6.295761 4.636110 2.183371 4.925083 3.436444 2.721258 4.107097 5.967254 1.105028 3.757987 2.527068 6.556136 6.685407 5.994301 1.782300 0.000000 6.328230 6.291494 4.127577 2.181001 4.919546 2.733414 3.425354 4.597331 5.142993 1.105258 2.526201 3.759639 5.783904 5.929462 4.871707 1.782628 1.784968 0.000000 4.167025 1.014133 2.671248 4.877519 2.102603 4.071800 4.578678 3.379511 2.528735 6.379780 4.777967 5.523523 2.349966 2.352170 3.622105 6.846159 6.978244 6.747727 0.000000 2.658475 1.017033 3.379201 4.864683 2.097338 4.551590 4.073856 2.672395 3.912505 6.366693 5.504122 4.772060 3.847642 3.852276 5.000249 6.834126 6.737106 6.962677 1.751988 0.000000 C8H10BrN 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 0 189.9962999999999 AuxInfo=1/0/N:10,9,6,7,4,3,8,5,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:20BrNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;s2s3;s3s4;s4;s1s5s7;s3;s4;s6;s7;s9;s9;s9;s10;s10;s10;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;; 1.3066984 0.6409956 0.4324112 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= 3160 NPrTT= 15625 LenC2= 3087 LenP2D= 11087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.99D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -378.287057528590 -378.342282661890 -0.055225133300 -378.481815647847 -0.139532985957 -378.483376163737 -0.001560515890 -378.494034082999 -0.010657919261 -378.494286470193 -0.000252387194 -378.494290838550 -0.000004368357 -378.494293802069 -0.000002963519 -378.494294059201 -0.000000257132 -378.494294095095 -0.000000035894 -378.494294099207 -0.000000004111 -378.494294099389 -0.000000000182 -378.494294099412 -0.000000000023 -378.494294099415 -0.000000000003 -378.494294099 14 3.676265416311e+02 -1.820832307107e+03 6.011619514695e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=28290262. IVT= 64165 IEndB= 64165 NGot= 939524096 MDV= 912216661 LenX= 912216661 LenY= 912201579 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523771 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=28285727. 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 62 vectors produced by pass 0 Test12= 4.86D-15 1.59D-09 XBig12= 2.82D+02 9.88D+00. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.86D-15 1.59D-09 XBig12= 6.86D+01 1.47D+00. 60 vectors produced by pass 2 Test12= 4.86D-15 1.59D-09 XBig12= 2.72D-01 6.68D-02. 60 vectors produced by pass 3 Test12= 4.86D-15 1.59D-09 XBig12= 1.05D-04 1.22D-03. 36 vectors produced by pass 4 Test12= 4.86D-15 1.59D-09 XBig12= 1.50D-08 1.22D-05. 5 vectors produced by pass 5 Test12= 4.86D-15 1.59D-09 XBig12= 2.36D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 4.86D-15 1.59D-09 XBig12= 7.88D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 285 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.575 -4.583 130.318 0.199 -0.290 52.237 272.432 -14.039 244.036 0.197 -0.331 78.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.500S Wed Sep 6 07:55:59 2017 -14.00786 -9.95466 -9.94725 -9.91331 -9.90627 -9.90397 -9.90075 -9.89789 -9.88835 -0.84663 -0.77396 -0.74683 -0.70194 -0.67069 -0.62431 -0.61272 -0.54074 -0.52039 -0.47796 -0.47267 -0.40856 -0.39951 -0.38407 -0.37991 -0.36543 -0.36478 -0.35184 -0.33382 -0.33320 -0.30967 -0.29895 -0.26935 -0.26045 -0.25533 -0.20893 -0.16918 -0.04243 -0.03333 -0.01541 0.03330 0.05287 0.05522 0.06932 0.09905 0.10389 0.10617 0.11751 0.12542 0.14610 0.15798 0.16308 0.17075 0.17691 0.18416 0.19252 0.21552 0.23137 0.23559 0.24577 0.25527 0.26266 0.28584 0.30548 0.31752 0.32300 0.34505 0.35797 0.36968 0.38052 0.38332 0.39092 0.40152 0.40725 0.42187 0.43058 0.43593 0.44078 0.44946 0.45708 0.46837 0.48149 0.50459 0.51577 0.56508 0.57769 0.62614 0.64206 0.64699 0.71995 0.75630 0.78983 0.79475 0.84397 0.89739 0.90983 0.96281 0.98252 0.99331 1.01077 1.05456 1.07358 1.08040 1.09338 1.10123 1.13126 1.18547 1.25983 1.28102 1.30442 1.39429 1.44038 7.86554 22.29389 22.54813 22.58083 22.62995 22.63592 22.67531 22.70848 22.80004 31.50435 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 Br N C C C C C C C C H H H H H H H H H H -0.032276 -0.693833 0.368450 0.470770 0.437699 -0.585770 -0.395238 -0.402081 -0.843010 -0.812469 0.231381 0.245106 0.227223 0.227197 0.239271 0.233424 0.223746 0.221826 0.322609 0.315975 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N C C C C C C C C -0.032276 -0.055249 0.368450 0.470770 0.437699 -0.354390 -0.150131 -0.402081 -0.149319 -0.133473 0.00000 6.21073157e-01 7.59786901e-01 2.09790740e-02 1.48575202e+02 -4.58336262e+00 1.30317888e+02 1.98627249e-01 -2.89923279e-01 5.22372806e+01 -0.0005 -0.0004 0.0002 6.8813 9.9843 16.5817 65.5947 101.9382 154.5605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.3057 101.9201 154.5596 178.0913 203.6545 212.5072 237.7921 298.3648 327.6951 337.5840 341.7955 449.2794 452.6292 491.3887 498.9219 557.1282 570.2615 734.7273 749.3116 799.0615 863.9693 897.2483 943.6722 978.4779 1015.0336 1041.6158 1044.7420 1048.1885 1149.4378 1239.3241 1254.0424 1320.1705 1369.2173 1395.9458 1397.1695 1411.8932 1472.3295 1473.4462 1474.3192 1477.9809 1503.9476 1563.4181 1613.4222 1637.0481 2949.8344 2967.1458 3017.0525 3047.4497 3075.8159 3084.5986 3116.0399 3141.1635 3557.3505 3706.9046 1.0140 3.9476 3.4518 5.6189 1.5648 1.5471 4.4921 3.4710 1.1755 4.0881 3.1867 1.1244 5.1909 3.7248 3.1869 3.9910 3.1285 4.8519 5.3282 4.8942 1.3373 1.3181 3.7105 1.5669 1.4601 1.4934 1.5961 1.5255 1.8673 2.4536 1.4482 3.6999 4.6165 1.2804 1.2480 3.4074 1.1961 1.0594 1.0569 1.2745 2.3960 6.0718 1.9621 2.0274 1.0392 1.0384 1.0976 1.0953 1.0994 1.0954 1.0913 1.0924 1.0460 1.1025 0.0025 0.0242 0.0486 0.1050 0.0382 0.0412 0.1497 0.1821 0.0744 0.2745 0.2193 0.1337 0.6266 0.5299 0.4674 0.7299 0.5994 1.5432 1.7626 1.8412 0.5881 0.6252 1.9468 0.8839 0.8863 0.9546 1.0264 0.9875 1.4536 2.2204 1.3418 3.7992 5.0993 1.4701 1.4354 4.0020 1.5276 1.3552 1.3535 1.6404 3.1931 8.7441 3.0093 3.2012 5.3278 5.3864 5.8863 5.9934 6.1281 6.1409 6.2431 6.3505 7.7988 8.9256 0.6393 0.1348 9.1386 0.2348 0.4756 3.0010 3.6879 0.7636 178.0990 6.0749 1.7562 94.7366 0.8162 2.0159 0.5340 5.2078 3.5969 12.5441 37.6354 6.0188 22.1886 1.0798 5.0071 16.3748 9.2177 4.2544 43.1239 20.7525 2.7633 4.6190 10.5037 29.4875 10.5184 14.5181 2.6127 4.8475 10.0809 11.9910 16.5618 27.9350 139.1570 12.2773 40.7809 157.4726 45.6301 52.4317 26.3489 25.1468 18.6628 14.4499 22.0470 5.1084 56.6867 35.4288 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.50 0.32 -0.01 -0.23 -0.14 0.50 -0.23 -0.15 -0.50 0.00 0.00 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