Gaussian 09 GINC-KIMIK2068 CBGUSER 000282971 EM64L-G09RevD.01 30-Mar-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 373.82569999999987 0 1 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19056.inp" -scrdir="/scratch/" chk=000282971.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 000282971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 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 R21 1 2 3 4 4 5 5 5 6 7 8 8 9 9 10 11 12 13 14 14 14 7 10 12 6 8 6 7 9 10 11 11 14 12 15 13 16 13 17 18 19 20 1.9084 1.8897 1.9076 1.3856 1.3363 1.4231 1.4315 1.4277 1.4314 1.3683 1.4462 1.4902 1.3745 1.0949 1.3689 1.091 1.4269 1.0938 1.1052 1.1 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 4 4 5 1 1 5 4 4 11 5 5 12 2 2 6 7 7 8 3 3 9 10 10 12 8 8 8 18 18 19 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 7 9 9 5 10 10 5 11 11 11 14 14 12 15 15 6 13 13 8 16 16 9 13 13 12 17 17 18 19 20 19 20 20 117.7726 115.6538 118.3998 125.9464 124.299 115.8699 119.8312 119.7719 119.3975 120.8306 122.1291 118.446 119.4249 119.6503 119.3163 121.0333 113.6605 125.0007 121.3388 119.315 122.1723 118.5128 119.6659 117.6316 122.7026 118.0773 121.7277 120.195 111.7874 111.5226 111.5186 106.9551 106.9531 107.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 8 8 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 4 4 14 14 4 4 4 11 11 11 5 5 15 15 2 2 6 6 3 3 9 9 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 12 6 6 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 13 5 10 11 14 4 10 4 10 1 11 1 11 12 15 12 15 2 13 2 13 8 16 8 16 7 16 7 16 18 19 20 18 19 20 3 13 3 13 12 17 12 17 10 17 10 17 -0.0073 179.9952 0.0169 -179.9801 -0.0152 179.9823 179.9771 -0.0255 -179.9911 0.0288 0.0173 -179.9628 0.0158 -179.9928 -179.9928 -0.0015 0.0085 -179.9865 -179.9892 0.0158 179.9992 -0.0087 -0.0207 179.9714 -0.0033 -179.9957 179.9937 0.0013 0.0267 119.7116 -119.6529 -179.9704 -60.2855 60.35 179.9973 0.0041 0.0061 -179.9872 -179.9905 0.0039 0.0039 179.9982 179.9925 -0.0019 -0.0141 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 120 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= 4371 NPrTT= 21382 LenC2= 4224 LenP2D= 14847. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.28D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00896 0.01405 0.01686 0.01711 0.01758 0.01882 0.01935 0.01956 0.01983 0.02081 0.02097 0.02122 0.02168 0.02242 0.02289 0.07306 0.07435 0.13823 0.16000 0.16000 0.16004 0.16017 0.16081 0.17796 0.18118 0.18535 0.21207 0.23535 0.23664 0.24000 0.25000 0.25000 0.25000 0.25265 0.25850 0.27737 0.32944 0.33178 0.33687 0.33706 0.34234 0.34325 0.34688 0.34859 0.38585 0.39426 0.40082 0.41379 0.43769 0.46611 0.48892 0.49766 0.50571 0.57040 RFO step: Lambda=-3.97376166D-06. 1 2 0.00094895 0.00000085 0.00000060 0.00000026 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3.70590 3.67554 3.69676 2.60853 2.54574 2.75444 2.71875 2.69979 2.72085 2.62374 2.72382 2.85791 2.62981 2.06462 2.63806 2.06563 2.69286 2.06463 2.07897 2.09034 2.09035 2.07632 2.01275 2.10437 2.16606 2.15256 2.08560 2.04503 2.10247 2.06729 2.11343 2.13143 2.06081 2.09094 2.07952 2.08920 2.11446 2.08535 2.06887 2.12896 2.07987 2.11775 2.08556 2.08956 2.06094 2.13269 2.07580 2.10701 2.10038 1.91268 1.93959 1.93957 1.89984 1.89980 1.87125 0.00001 3.14159 0.00003 3.14158 -0.00005 3.14156 3.14153 -0.00004 -3.14155 0.00005 0.00006 -3.14153 0.00002 -3.14158 -3.14159 0.00000 0.00005 -3.14154 -3.14155 0.00003 3.14158 -0.00001 -0.00001 3.14158 -0.00002 3.14157 -3.14158 0.00001 0.00047 2.10094 -2.09992 -3.14116 -1.04069 1.04164 -3.14158 0.00001 0.00002 -3.14157 3.14159 0.00000 0.00000 -3.14159 3.14157 -0.00003 -0.00002 3.14156 0.00019 0.00053 0.00009 -0.00020 0.00009 0.00082 -0.00016 -0.00018 0.00018 -0.00004 -0.00009 -0.00008 0.00012 -0.00002 0.00011 -0.00002 -0.00013 -0.00009 0.00000 -0.00005 -0.00005 0.00013 -0.00005 -0.00014 0.00019 -0.00022 0.00037 -0.00015 0.00002 -0.00011 0.00009 0.00002 -0.00030 0.00028 0.00015 0.00000 -0.00015 0.00009 -0.00017 0.00007 0.00002 -0.00014 0.00012 -0.00023 0.00017 0.00006 0.00001 -0.00015 0.00014 0.00000 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00019 -0.00007 -0.00041 0.00030 0.00063 -0.00039 -0.00050 -0.00123 0.00015 -0.00041 0.00039 0.00030 -0.00004 0.00025 -0.00004 -0.00051 -0.00009 -0.00012 -0.00006 -0.00006 0.00020 -0.00056 0.00035 0.00021 0.00010 0.00057 -0.00067 -0.00003 -0.00054 0.00056 -0.00018 -0.00020 0.00038 -0.00028 0.00006 0.00022 -0.00038 -0.00056 0.00094 -0.00013 -0.00027 0.00040 -0.00035 0.00009 0.00026 -0.00059 -0.00012 0.00072 -0.00051 -0.00022 -0.00023 0.00056 0.00056 -0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00022 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00130 0.00282 0.00061 -0.00046 0.00000 0.00213 -0.00024 -0.00022 0.00073 -0.00010 -0.00009 -0.00038 0.00017 -0.00005 0.00023 -0.00005 -0.00021 -0.00024 0.00005 -0.00012 -0.00012 0.00038 -0.00003 -0.00062 0.00065 -0.00065 0.00097 -0.00031 0.00021 -0.00034 0.00012 0.00015 -0.00132 0.00117 0.00070 0.00024 -0.00095 0.00041 -0.00057 0.00016 0.00003 -0.00080 0.00077 -0.00076 0.00080 -0.00004 0.00011 -0.00092 0.00081 0.00018 -0.00026 -0.00027 0.00007 0.00007 0.00021 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00004 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00001 -0.00007 -0.00001 0.00003 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00132 0.00301 0.00053 -0.00086 0.00030 0.00276 -0.00063 -0.00072 -0.00050 0.00006 -0.00051 0.00001 0.00047 -0.00009 0.00048 -0.00009 -0.00072 -0.00032 -0.00007 -0.00018 -0.00018 0.00057 -0.00058 -0.00028 0.00086 -0.00055 0.00154 -0.00098 0.00019 -0.00087 0.00069 -0.00003 -0.00152 0.00155 0.00043 0.00030 -0.00073 0.00003 -0.00113 0.00110 -0.00010 -0.00107 0.00118 -0.00111 0.00089 0.00022 -0.00048 -0.00105 0.00153 -0.00033 -0.00048 -0.00049 0.00063 0.00063 0.00009 0.00000 0.00001 -0.00003 0.00000 0.00004 0.00002 0.00004 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00004 0.00023 -0.00030 -0.00001 0.00025 -0.00027 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 3.70722 3.67855 3.69729 2.60767 2.54604 2.75720 2.71812 2.69907 2.72035 2.62379 2.72331 2.85792 2.63028 2.06453 2.63854 2.06554 2.69214 2.06430 2.07890 2.09016 2.09016 2.07690 2.01217 2.10410 2.16692 2.15201 2.08713 2.04404 2.10265 2.06642 2.11412 2.13140 2.05929 2.09249 2.07995 2.08950 2.11373 2.08538 2.06775 2.13006 2.07977 2.11667 2.08674 2.08845 2.06183 2.13291 2.07531 2.10596 2.10191 1.91235 1.93911 1.93908 1.90048 1.90043 1.87134 0.00001 -3.14158 0.00000 3.14158 -0.00001 3.14158 3.14158 -0.00002 -3.14159 0.00001 0.00001 -3.14158 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 0.00043 2.10116 -2.10022 -3.14117 -1.04044 1.04136 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000822 0.000139 0.003859 0.000949 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.300242e-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 3 4 4 5 5 5 6 7 8 8 9 9 10 11 12 13 14 14 14 7 10 12 6 8 6 7 9 10 11 11 14 12 15 13 16 13 17 18 19 20 1.9611 1.945 1.9562 1.3804 1.3471 1.4576 1.4387 1.4287 1.4398 1.3884 1.4414 1.5123 1.3916 1.0925 1.396 1.0931 1.425 1.0926 1.1001 1.1062 1.1062 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0008|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 6 6 6 7 4 4 5 1 1 5 4 4 11 5 5 12 2 2 6 7 7 8 3 3 9 10 10 12 8 8 8 18 18 19 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 7 9 9 5 10 10 5 11 11 11 14 14 12 15 15 6 13 13 8 16 16 9 13 13 12 17 17 18 19 20 19 20 20 118.9646 115.3223 120.5717 124.106 123.3326 119.496 117.1714 120.4625 118.447 121.0906 122.1219 118.0758 119.8023 119.1479 119.7024 121.1497 119.4816 118.5377 121.9807 119.168 121.3379 119.4941 119.7231 118.0829 122.1939 118.9343 120.723 120.3427 109.5886 111.1304 111.1292 108.853 108.8503 107.2147 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 8 8 6 6 7 7 9 9 6 6 9 9 6 6 7 7 4 4 5 5 1 1 5 5 4 4 14 14 4 4 4 11 11 11 5 5 15 15 2 2 6 6 3 3 9 4 4 4 4 5 5 5 5 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 9 9 9 9 10 10 10 10 12 12 12 6 6 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 13 13 13 5 10 11 14 4 10 4 10 1 11 1 11 12 15 12 15 2 13 2 13 8 16 8 16 7 16 7 16 18 19 20 18 19 20 3 13 3 13 12 17 12 17 10 17 10 0.0006 -180.0002 0.0015 179.9995 -0.0027 179.9982 179.9966 -0.0025 -179.9976 0.0027 0.0032 -179.9966 0.0012 -179.9993 180.0004 -0.0001 0.0031 -179.9972 -179.9977 0.002 179.9994 -0.0005 -0.0008 -180.0007 -0.0014 179.9985 -179.9994 0.0005 0.027 120.3748 -120.3167 -179.975 -59.6271 59.6813 -179.9991 0.0008 0.0014 -179.9987 179.9996 -0.0001 -0.0001 180.0002 179.9985 -0.0018 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.82569999999987 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.986835 0.000000 5.773189 5.754641 0.000000 4.735620 2.835980 6.073765 0.000000 2.899014 4.146125 4.189422 2.483476 0.000000 4.196599 2.791216 4.692572 1.385607 1.423147 0.000000 1.908388 5.186086 5.396215 2.827467 1.431531 2.416327 0.000000 4.198426 4.153237 6.872273 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-0.10925 -0.20206 0.41446 0.22945 -0.33535 0.28149 -1.97335 0.27541 0.84351 0.45240 -0.28748 0.68502 0.10650 0.22050 0.14085 -0.20275 -0.10987 -0.16078 -0.06056 0.02768 -0.06061 0.00233 0.03008 -0.10526 -0.04320 -0.00439 0.00319 -0.01484 -0.00065 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 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21435 0.79764 1.38271 0.93458 1.35447 0.52956 0.16224 0.53762 0.01892 0.00813 0.01615 1.21329 0.79164 1.36902 0.94327 1.34810 0.48305 0.17083 0.53247 0.03136 0.01228 0.01982 1.21379 0.79408 0.98231 1.32922 1.35784 0.19580 0.48185 0.54491 0.01126 0.02367 0.01740 1.15978 0.83018 0.89211 0.75907 0.92404 1.16127 0.83992 -0.09704 0.27646 0.28155 1.17429 0.81381 0.75626 0.37794 0.92168 0.90872 0.80364 -0.19402 -0.29762 0.19771 1.17431 0.81375 0.76146 0.37422 0.88900 0.91121 0.80373 0.03936 -0.04843 0.20205 1.17446 0.81382 0.74439 0.70853 0.96412 0.78774 0.80687 0.06158 -0.08297 0.27615 1.17445 0.81401 0.77627 0.35215 0.91355 0.89731 0.73974 -0.10027 0.08303 0.20735 1.17431 0.81395 0.75014 0.53963 0.89903 0.95901 0.78432 -0.02979 0.18308 0.21503 1.17444 0.81380 0.74118 0.73542 0.95529 0.80293 0.81214 0.13580 -0.07098 0.27455 1.17434 0.81396 0.75309 0.52423 0.94030 0.91818 0.77872 0.10405 0.04679 0.21384 1.17445 0.81396 0.74502 0.68932 0.81352 0.92537 0.82190 -0.05050 0.06580 0.27697 1.17434 0.81399 0.75396 0.52966 0.94726 0.90784 0.78044 0.09348 -0.01262 0.19219 1.17415 0.81429 0.72522 0.72436 0.88642 0.93928 0.92796 0.15695 0.24815 0.20197 0.50727 0.22668 0.51151 0.23251 0.50797 0.21937 0.50457 0.23158 0.50817 0.25504 0.50817 0.25503 -2.0595 1.1633 0.0007 2.3653 -97.4592 -110.7685 -111.1375 -1.5689 -0.0024 0.0004 8.9959 -4.3135 -4.6825 -1.5689 -0.0024 0.0004 -135.4027 -24.4760 0.0222 -26.4469 -18.4669 0.0130 -35.5960 -12.4161 0.0111 0.0005 -3313.8832 -2660.8184 -145.4805 -7.4080 -0.2043 10.6367 -0.0478 -0.2147 -0.0539 -1030.9301 -627.3299 -506.8332 -0.0011 -0.0704 -1.5682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.82569999999987 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.208174 0.000000 5.816866 5.768300 0.000000 4.795524 3.115721 6.183358 0.000000 2.962507 4.280102 4.246208 2.498240 0.000000 4.288212 2.934716 4.804023 1.380375 1.457588 0.000000 1.961080 5.377676 5.440348 2.835271 1.438700 2.447093 0.000000 4.248379 4.452409 6.972115 1.347149 2.833970 2.349747 2.440493 0.000000 3.273573 4.786901 2.909138 3.786846 1.428668 2.506781 2.532983 4.260813 0.000000 5.434870 1.945010 4.221017 2.436309 2.472717 1.439809 3.757496 3.664777 2.842182 0.000000 2.892672 5.460772 6.683815 2.440767 2.461825 2.782067 1.388423 1.441382 3.790571 4.221784 0.000000 4.662878 4.221951 1.956240 4.227943 2.431974 2.848115 3.778719 5.043363 1.391636 2.429881 4.892156 0.000000 5.602696 2.885519 2.912398 3.723427 2.847020 2.480115 4.283254 4.829213 2.465846 1.396001 5.091463 1.425000 0.000000 5.439217 5.213339 8.455464 2.453509 4.346311 3.728391 3.822210 1.512342 5.772873 4.888287 2.555696 6.512992 6.164512 0.000000 2.792126 5.879389 3.024741 4.678067 2.186684 3.494146 2.787283 4.928568 1.092550 3.934729 4.166674 2.168704 3.458363 6.424885 0.000000 2.997242 6.495426 7.604797 3.412560 3.461105 3.874149 2.168219 2.196317 4.695696 5.313958 1.093084 5.885926 6.168281 2.754932 4.898708 0.000000 6.656764 2.984287 3.001755 4.603096 3.939451 3.471087 5.375789 5.795629 3.447658 2.168158 6.156248 2.190272 1.092554 7.056020 4.351378 7.239371 0.000000 6.346682 4.710587 8.703056 2.519801 4.826694 3.899277 4.587888 2.147818 6.212556 4.804900 3.461030 6.747368 6.168521 1.100145 6.991698 3.817505 6.942297 0.000000 5.601463 5.937117 8.995338 3.193014 4.856471 4.381739 4.174757 2.171841 6.265207 5.573405 2.868379 7.080551 6.809240 1.106159 6.836128 2.803551 7.717828 1.794545 0.000000 5.601879 5.936463 8.995210 3.192669 4.856451 4.381473 4.174983 2.171830 6.265191 5.572992 2.868731 7.080385 6.808899 1.106164 6.836235 2.804200 7.717413 1.794518 1.780853 0.000000 0.2587698 0.2243042 0.1202451 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= 154 154 154 154 154 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 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= 4371 NPrTT= 21382 LenC2= 4221 LenP2D= 14786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.58D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -478.760498858290 -478.808665186674 -0.048166328384 -478.933811211609 -0.125146024935 -478.933662041702 0.000149169907 -478.943013715995 -0.009351674293 -478.943697500601 -0.000683784606 -478.943749672094 -0.000052171493 -478.943762693483 -0.000013021389 -478.943763152040 -0.000000458557 -478.943763275784 -0.000000123744 -478.943763286417 -0.000000010633 -478.943763287708 -0.000000001291 -478.943763287724 -0.000000000016 -478.943763287724 0.000000000000 -478.943763288 14 4.505724923726e+02 -2.554708376780e+03 8.963091040945e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080750. IVT= 92525 IEndB= 92525 NGot= 402653184 MDV= 329470565 LenX= 329470565 LenY= 329446099 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= 12090 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.10250365e-01 4.57685436e-01 2.89597405e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.000650620 0.018852652 -0.000004368 0.010486580 -0.027715075 -0.000007238 0.017440626 0.006399557 0.000007232 0.001378534 0.007237437 0.000008875 0.007886065 0.005245975 0.000004696 -0.011877559 -0.015617335 -0.000017998 0.011501872 -0.001295266 0.000030516 0.000826916 0.009092634 0.000007683 -0.011107926 0.015333713 -0.000019189 -0.016997814 0.006930131 0.000005542 -0.016324350 -0.011711384 0.000000711 0.000163253 -0.011593791 -0.000012113 0.019069212 0.001270783 0.000010911 -0.010300898 -0.012342188 -0.000002824 0.000260233 -0.001297847 0.000003197 -0.000635265 0.001950850 -0.000011373 -0.000703891 0.000297394 0.000000109 0.003850992 0.002827224 -0.000002590 -0.002781151 0.003070377 0.002453813 -0.002786049 0.003064159 -0.002455591 0.027715075 0.008424504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -478.953747603040 -478.953791710188 -0.000044107147 -478.953776192557 0.000015517631 -478.953795389793 -0.000019197236 -478.953796108379 -0.000000718586 -478.953796131295 -0.000000022916 -478.953796145684 -0.000000014389 -478.953796145948 -0.000000000264 -478.953796145981 -0.000000000033 -478.953796145994 -0.000000000013 -478.953796146 10 4.500731926786e+02 -2.535647842343e+03 8.870240880472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=75080750. IVT= 92525 IEndB= 92525 NGot= 402653184 MDV= 329470565 LenX= 329470565 LenY= 329446099 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= 12090 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 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 -14.018380 -9.996475 -9.987476 -9.984010 -9.979059 -9.975532 -9.964241 -9.947808 -9.944197 -9.942612 -9.906827 -0.897817 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4PZ 5PX 5PY 5PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21583 0.79141 1.37963 0.92390 1.35490 0.53652 0.17293 0.54588 0.01867 0.00802 0.01687 1.21471 0.79038 1.38795 0.91116 1.35246 0.51499 0.16629 0.54187 0.03173 0.01077 0.01975 1.21514 0.78892 0.97621 1.32289 1.35815 0.20868 0.48714 0.55108 0.01118 0.02337 0.01813 1.15975 0.83025 0.88864 0.76230 0.92170 1.16399 0.84151 -0.11051 0.27047 0.27944 1.17433 0.81382 0.75504 0.41620 0.91783 0.89645 0.79964 -0.16883 -0.30537 0.20651 1.17435 0.81380 0.76154 0.39574 0.88756 0.89561 0.80299 0.03978 -0.01683 0.20358 1.17454 0.81383 0.74565 0.71387 0.95512 0.76543 0.79813 0.05905 -0.04955 0.27075 1.17448 0.81403 0.77494 0.36534 0.90637 0.89262 0.73841 -0.10063 0.07845 0.20980 1.17433 0.81396 0.75173 0.54757 0.89380 0.95960 0.77800 -0.01538 0.18237 0.21685 1.17452 0.81383 0.74145 0.75721 0.94123 0.77567 0.80778 0.10533 -0.05038 0.26998 1.17436 0.81398 0.75404 0.52999 0.93368 0.91798 0.77515 0.10372 0.03774 0.21882 1.17451 0.81396 0.74581 0.69688 0.79528 0.91823 0.81481 -0.02146 0.04804 0.27206 1.17438 0.81400 0.75659 0.52804 0.93793 0.90834 0.77401 0.08161 -0.01328 0.19992 1.17418 0.81430 0.72533 0.72766 0.87554 0.93902 0.92457 0.15457 0.24290 0.20210 0.50721 0.22246 0.51017 0.23217 0.50805 0.21538 0.50597 0.23014 0.50584 0.25935 0.50583 0.25933 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Br N C C C C C C C C C C H H H H H H 0.035448 0.057944 0.039110 -0.007532 0.494390 0.041884 -0.246811 0.146190 -0.302825 -0.336630 -0.259447 -0.258122 -0.161540 -0.780169 0.270325 0.257664 0.276577 0.263895 0.234813 0.234835 0.00000 -8.06246846e-01 4.67670138e-01 -3.65022390e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0493 1.1887 0.0000 2.3691 -97.6125 -111.2657 -111.6998 -2.2802 -0.0001 0.0002 9.2468 -4.4064 -4.8405 -2.2802 -0.0001 0.0002 -149.1687 -23.1427 -0.0133 -26.9577 -16.1345 -0.0038 -39.6280 -11.3803 -0.0037 -0.0002 -3415.8998 -2762.1113 -146.9023 20.8095 -0.0094 23.7998 -0.0321 -0.0055 -0.0338 -1071.1070 -648.2299 -529.3168 -0.0043 -0.0055 8.7394 0 -478.9537961 9.852E-9 2.79E-4 6.8747802,-3.2760224,-3.5987578,-1.6952431,-0.0000961,0.0001806 C01 [X(C10H6Br3N1)] -0.8062468 0.4676701 -0.0000037 @ -0.000028685 0.000195802 0.000000385 0.000011789 -0.000527626 0.000000322 0.000043829 0.000142718 -0.000000297 0.000099306 0.000214874 0.000000284 0.000116065 0.001237402 0.000000328 -0.000396355 -0.001188343 0.000000880 0.000056528 -0.000412954 0.000000713 -0.000248449 0.000371774 -0.000001639 -0.000280233 -0.000124837 -0.000001327 0.000135642 0.000557749 -0.000000279 -0.000013348 -0.000152767 -0.000000213 0.000025962 -0.000329682 0.000000019 0.000303651 0.000206714 -0.000000197 0.000051246 -0.000194172 0.000000249 0.000067491 -0.000024319 0.000000319 0.000085924 0.000082035 -0.000000118 -0.000154312 -0.000048641 0.000000377 0.000018701 -0.000007932 -0.000000007 0.000052492 0.000000750 -0.000034689 0.000052756 0.000001455 0.000034890 373.82569999999987 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000282971 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H6Br3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 373.82569999999987 0 1 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19415.inp" -scrdir="/scratch/" chk=000282971-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 000282971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 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| 0.001266 0.000287 0.005768 0.001760 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.548921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 719.5967888292 155 345 155 47 47 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 0 373.82569999999987 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 7.208174 0.000000 5.816865 5.768299 0.000000 4.795523 3.115721 6.183358 0.000000 2.962506 4.280102 4.246208 2.498240 0.000000 4.288211 2.934716 4.804023 1.380375 1.457588 0.000000 1.961080 5.377676 5.440348 2.835271 1.438699 2.447092 0.000000 4.248378 4.452409 6.972114 1.347149 2.833970 2.349746 2.440492 0.000000 3.273573 4.786901 2.909137 3.786847 1.428668 2.506781 2.532983 4.260812 0.000000 5.434870 1.945009 4.221017 2.436310 2.472717 1.439810 3.757496 3.664777 2.842182 0.000000 2.892672 5.460772 6.683815 2.440767 2.461825 2.782067 1.388423 1.441381 3.790572 4.221785 0.000000 4.662878 4.221950 1.956240 4.227943 2.431974 2.848115 3.778719 5.043362 1.391636 2.429881 4.892157 0.000000 5.602695 2.885519 2.912398 3.723428 2.847020 2.480116 4.283254 4.829213 2.465845 1.396001 5.091464 1.425000 0.000000 5.439217 5.213340 8.455464 2.453509 4.346311 3.728391 3.822210 1.512343 5.772873 4.888287 2.555695 6.512992 6.164512 0.000000 2.792126 5.879389 3.024741 4.678068 2.186684 3.494146 2.787283 4.928568 1.092550 3.934729 4.166675 2.168704 3.458362 6.424885 0.000000 2.997242 6.495426 7.604797 3.412560 3.461105 3.874148 2.168219 2.196316 4.695696 5.313958 1.093084 5.885926 6.168281 2.754932 4.898709 0.000000 6.656764 2.984287 3.001754 4.603097 3.939452 3.471087 5.375789 5.795629 3.447658 2.168158 6.156249 2.190272 1.092554 7.056021 4.351378 7.239371 0.000000 6.346682 4.710588 8.703057 2.519801 4.826694 3.899277 4.587888 2.147818 6.212556 4.804900 3.461029 6.747368 6.168521 1.100145 6.991698 3.817505 6.942298 0.000000 5.601463 5.937117 8.995338 3.193013 4.856471 4.381739 4.174758 2.171842 6.265208 5.573405 2.868379 7.080552 6.809240 1.106159 6.836129 2.803551 7.717828 1.794544 0.000000 5.601878 5.936463 8.995210 3.192669 4.856450 4.381473 4.174983 2.171830 6.265191 5.572992 2.868730 7.080385 6.808899 1.106164 6.836235 2.804200 7.717414 1.794518 1.780853 0.000000 C10H6Br3N 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 0 373.82569999999987 AuxInfo=1/0/N:14,11,9,13,8,12,5,7,10,6,3,1,2,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.2/rA:20BrBrBrN2C3C3C3C3C3C3C3C3C3CHHHHHH/rB:;;;;s4s5;s1s5;s4;s5;s2s6;s7s8;s3s9;s10s12;s8;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.2587698 0.2243043 0.1202451 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= 21382 LenC2= 4221 LenP2D= 14786. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 155 RedAO= T EigKep= 4.58D-04 NBF= 155 NBsUse= 155 1.00D-06 EigRej= -1.00D+00 NBFU= 155 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -478.780743459015 -478.820441468375 -0.039698009360 -478.941344110009 -0.120902641633 -478.941763734691 -0.000419624683 -478.952748293341 -0.010984558650 -478.953695856834 -0.000947563493 -478.953777884717 -0.000082027883 -478.953793434956 -0.000015550239 -478.953794069701 -0.000000634745 -478.953794261785 -0.000000192084 -478.953794281332 -0.000000019547 -478.953794282944 -0.000000001612 -478.953794283003 -0.000000000058 -478.953794283015 -0.000000000012 -478.953794283024 -0.000000000009 -478.953794283 15 4.500729258174e+02 -2.535646998460e+03 8.870234895299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=75080998. IVT= 92773 IEndB= 92773 NGot= 402653184 MDV= 329470317 LenX= 329470317 LenY= 329445851 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= 12090 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= 402652825 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=74994489. 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= 12090 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= 8.06D-15 1.59D-09 XBig12= 5.90D+02 1.21D+01. AX will form 62 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.06D-15 1.59D-09 XBig12= 1.74D+02 1.76D+00. 60 vectors produced by pass 2 Test12= 8.06D-15 1.59D-09 XBig12= 1.92D+00 2.30D-01. 60 vectors produced by pass 3 Test12= 8.06D-15 1.59D-09 XBig12= 3.21D-03 9.11D-03. 56 vectors produced by pass 4 Test12= 8.06D-15 1.59D-09 XBig12= 6.15D-07 6.40D-05. 13 vectors produced by pass 5 Test12= 8.06D-15 1.59D-09 XBig12= 9.56D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 8.06D-15 1.59D-09 XBig12= 1.43D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 313 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.411 -10.278 240.200 0.005 0.008 59.339 426.476 -14.691 473.782 0.004 0.008 88.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT916.900S 2018-03-30T18:29:50.000+02:00 -14.01839 -9.99649 -9.98748 -9.98402 -9.97907 -9.97554 -9.96425 -9.94781 -9.94421 -9.94262 -9.90683 -0.89782 -0.82555 -0.80433 -0.77966 -0.75483 -0.73143 -0.71648 -0.69150 -0.65763 -0.61141 -0.57285 -0.55314 -0.50841 -0.48353 -0.47474 -0.43642 -0.42109 -0.41330 -0.40668 -0.39441 -0.38371 -0.37784 -0.35235 -0.34958 -0.34766 -0.34470 -0.32891 -0.29495 -0.27770 -0.27767 -0.27049 -0.26013 -0.25658 -0.24477 -0.22333 -0.22263 -0.11169 -0.08069 -0.07525 -0.06837 -0.04526 -0.03646 0.00239 0.02740 0.03367 0.03851 0.03853 0.05102 0.05107 0.05854 0.06091 0.06736 0.09714 0.09770 0.10934 0.13124 0.13600 0.14568 0.15343 0.16598 0.17666 0.17689 0.19673 0.21593 0.22118 0.23901 0.24427 0.24583 0.26158 0.26754 0.29554 0.30173 0.30508 0.31951 0.32344 0.32440 0.33955 0.34693 0.35268 0.35351 0.36398 0.36865 0.37700 0.38356 0.38634 0.38970 0.40098 0.40512 0.40696 0.42225 0.42495 0.44015 0.45192 0.45450 0.46083 0.47385 0.47598 0.49738 0.51062 0.52598 0.53959 0.55230 0.57298 0.59471 0.62243 0.64516 0.66986 0.67096 0.71339 0.76138 0.78754 0.82313 0.85033 0.85860 0.91109 0.93015 0.95421 0.96623 0.99044 1.02437 1.03173 1.05115 1.11025 1.13639 1.14586 1.24416 1.25061 1.29434 1.35578 1.44734 7.19096 8.08828 8.45156 22.25006 22.44154 22.49959 22.52683 22.59415 22.61778 22.63765 22.67976 22.71291 22.75732 31.53826 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 Br Br N C C C C C C C C C C H H H H H H 0.035405 0.057856 0.039101 -0.007410 0.494368 0.041583 -0.246747 0.146005 -0.302580 -0.336401 -0.259395 -0.258156 -0.161588 -0.780159 0.270294 0.257693 0.276586 0.263883 0.234819 0.234841 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 Br N C C C C C C C C C C 0.035405 0.057856 0.039101 -0.007410 0.494368 0.041583 -0.246747 0.146005 -0.032286 -0.336401 -0.001702 -0.258156 0.114998 -0.046615 0.00000 -8.99336495e-01 2.45187402e-01 4.02582664e-06 2.24411277e+02 -1.02782227e+01 2.40199980e+02 5.38923320e-03 8.46161167e-03 5.93393885e+01 -4.4681 -3.7370 -2.8662 0.0002 0.0002 0.0004 34.3986 81.3518 91.7725 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 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