Gaussian 09 GINC-KIMIK2063 CBGUSER 000079858 EM64L-G09RevD.01 12-Jun-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 209.98439999999988 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23925.inp" -scrdir="/scratch/" chk=000079858.chk nprocshared=4 mem=3GB #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 000079858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 9 11 17 11 6 15 16 6 7 11 8 9 12 10 13 10 14 1.8902 1.3601 0.9811 1.2335 1.4125 1.0117 1.0105 1.395 1.3949 1.4575 1.3949 1.3948 1.0876 1.3949 1.0871 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 6 6 7 4 4 5 5 5 9 6 6 10 1 1 7 8 8 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 3 5 5 111.8585 119.701 120.8662 119.432 119.9968 121.3232 118.6799 120.9058 119.0935 120.0006 120.0005 120.9115 119.0829 119.997 120.7664 119.2366 120.0449 119.952 120.003 120.002 119.0702 120.9278 122.3466 112.3505 125.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 4 4 5 5 5 5 12 12 6 6 13 13 1 1 7 7 2 2 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 9 9 9 9 11 11 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 5 5 8 5 8 4 8 4 8 9 12 9 12 2 3 2 3 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 14 -0.0377 -179.986 179.9393 -0.1647 -0.3925 179.5034 179.8953 0.0003 -0.029 -179.924 -0.005 179.1743 179.9213 -0.8994 149.8727 -30.0738 -30.0525 150.001 -179.8922 0.0745 0.0047 179.9714 -179.8499 0.0047 0.9559 -179.1896 -0.005 179.958 -179.9722 -0.0092 179.855 -0.1073 0.0003 -179.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2911 LenP2D= 10587. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.24D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00861 0.01520 0.01800 0.01901 0.02048 0.02116 0.02149 0.02156 0.02156 0.02158 0.02192 0.02267 0.04526 0.06215 0.14782 0.15588 0.15990 0.16001 0.16014 0.16178 0.18535 0.22082 0.23194 0.24310 0.24663 0.24924 0.25005 0.26592 0.34340 0.34955 0.35139 0.35443 0.35921 0.42073 0.43242 0.44944 0.45654 0.45990 0.46245 0.46351 0.47807 0.50342 0.51256 0.66414 0.85947 RFO step: Lambda=-3.52993070D-07. 1 2 0.00055014 0.00000041 0.00000082 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.71271 2.64712 1.87875 2.40175 2.60283 1.92132 1.94074 2.72918 2.69448 2.77189 2.70646 2.63875 2.06428 2.64666 2.07112 2.68207 2.06775 1.89091 2.10271 2.06191 2.11856 2.09493 2.09142 2.09684 2.12185 2.10276 2.05858 2.09658 2.06704 2.11956 2.11800 2.07980 2.08539 2.09444 2.08030 2.10845 2.08984 2.09492 2.09843 2.09473 1.98876 2.19969 0.00037 -3.14102 -3.14008 -0.00013 -0.00066 3.13929 3.14088 0.00088 -0.00032 -3.14032 -0.00021 3.14123 3.14098 -0.00075 3.14129 -0.00010 0.00009 -3.14129 -3.14082 0.00073 -0.00081 3.14074 -3.14102 -0.00056 0.00072 3.14118 0.00006 -3.14113 -3.14149 0.00050 3.14111 -0.00088 0.00065 -3.14134 -0.00001 -0.00012 0.00007 0.00003 0.00012 -0.00001 0.00007 0.00013 -0.00002 0.00011 0.00004 -0.00007 -0.00003 -0.00007 -0.00001 -0.00002 -0.00002 0.00014 -0.00001 0.00002 -0.00001 -0.00001 0.00008 -0.00007 0.00013 -0.00006 -0.00007 0.00002 0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00015 0.00013 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00007 0.00019 -0.00001 -0.00011 0.00017 -0.00003 0.00003 0.00016 -0.00008 -0.00027 -0.00006 -0.00017 -0.00012 -0.00012 -0.00002 -0.00018 -0.00011 0.00006 0.00005 0.00013 -0.00018 0.00002 0.00004 -0.00006 0.00022 -0.00010 -0.00012 -0.00006 -0.00005 0.00011 0.00008 -0.00011 0.00003 -0.00006 -0.00006 0.00012 -0.00004 0.00004 0.00000 -0.00044 0.00024 0.00018 -0.00019 -0.00031 -0.00052 0.00056 -0.00057 0.00050 0.00074 -0.00031 0.00092 -0.00013 0.00010 0.00028 -0.00008 0.00010 0.00029 0.00017 0.00047 0.00035 -0.00078 -0.00099 0.00026 0.00005 -0.00012 0.00017 -0.00030 -0.00002 0.00000 -0.00048 0.00021 -0.00027 0.00007 0.00055 -0.00022 0.00026 -0.00017 -0.00037 0.00013 0.00012 0.00003 0.00001 0.00009 0.00000 0.00004 0.00051 0.00014 0.00006 0.00005 0.00000 0.00002 0.00014 0.00009 0.00061 -0.00008 -0.00005 0.00013 0.00002 0.00005 -0.00007 0.00005 0.00000 -0.00005 0.00009 0.00012 -0.00022 0.00001 0.00009 -0.00010 0.00005 0.00008 -0.00014 0.00006 -0.00003 -0.00003 0.00003 0.00019 -0.00022 -0.00012 -0.00010 -0.00092 -0.00032 0.00063 0.00123 0.00013 -0.00046 -0.00030 -0.00089 -0.00002 0.00002 0.00042 0.00046 0.00006 0.00009 -0.00038 -0.00035 -0.00007 0.00010 0.00051 0.00068 0.00013 0.00045 0.00010 0.00042 -0.00009 0.00001 -0.00026 -0.00016 -0.00008 -0.00018 -0.00041 -0.00050 -0.00010 -0.00019 0.00012 0.00002 0.00020 -0.00002 0.00012 0.00016 -0.00004 0.00024 0.00007 -0.00012 -0.00007 -0.00012 -0.00001 -0.00004 -0.00003 0.00067 -0.00003 0.00008 -0.00005 0.00004 0.00009 -0.00013 0.00027 -0.00010 -0.00017 0.00003 0.00007 -0.00010 0.00009 -0.00002 -0.00007 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00040 0.00044 -0.00004 -0.00032 -0.00041 -0.00144 0.00024 0.00006 0.00174 0.00087 -0.00076 0.00062 -0.00102 0.00009 0.00029 0.00034 0.00055 0.00035 0.00025 0.00009 -0.00001 -0.00085 -0.00089 0.00077 0.00073 0.00001 0.00062 -0.00021 0.00041 -0.00009 -0.00047 -0.00005 -0.00043 -0.00002 0.00037 -0.00062 -0.00024 3.71261 2.64693 1.87886 2.40176 2.60302 1.92129 1.94085 2.72935 2.69444 2.77213 2.70653 2.63863 2.06421 2.64654 2.07111 2.68203 2.06772 1.89157 2.10269 2.06198 2.11852 2.09496 2.09151 2.09671 2.12212 2.10266 2.05840 2.09662 2.06712 2.11945 2.11808 2.07978 2.08532 2.09443 2.08032 2.10844 2.08987 2.09492 2.09840 2.09433 1.98919 2.19966 0.00006 -3.14143 -3.14152 0.00011 -0.00061 3.14102 -3.14143 0.00012 0.00029 -3.14134 -0.00013 3.14153 3.14133 -0.00020 -3.14155 0.00015 0.00018 -3.14130 3.14152 -0.00016 -0.00004 3.14148 -3.14101 0.00006 0.00051 3.14158 -0.00003 3.14158 -3.14155 0.00006 3.14110 -0.00051 0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000051 0.001987 0.000550 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.207329e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 9 11 17 11 6 15 16 6 7 11 8 9 12 10 13 10 14 1.9647 1.4008 0.9942 1.2709 1.3774 1.0167 1.027 1.4442 1.4259 1.4668 1.4322 1.3964 1.0924 1.4006 1.096 1.4193 1.0942 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 11 6 6 15 6 6 7 4 4 5 5 5 9 6 6 10 1 1 7 8 8 9 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 17 15 16 16 7 11 11 5 8 8 9 12 12 10 13 13 7 10 10 9 14 14 3 5 5 108.3409 120.4765 118.1385 121.3848 120.0304 119.8294 120.1402 121.573 120.4792 117.9477 120.1253 118.4329 121.4418 121.3522 119.1635 119.4842 120.0025 119.1923 120.8052 119.7391 120.0298 120.231 120.0194 113.9474 126.0332 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-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 17 17 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 4 4 5 5 5 5 12 12 6 6 13 13 1 1 7 2 2 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 9 9 9 11 11 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 5 5 8 5 8 4 8 4 8 9 12 9 12 2 3 2 3 10 13 10 13 1 10 1 10 9 14 9 14 8 14 8 0.0213 -179.9674 -179.9134 -0.0073 -0.0381 179.868 -180.0411 0.0506 -0.0185 -179.9269 -0.0122 179.9794 179.9651 -0.0432 -180.0176 -0.0055 0.005 -179.9829 180.0442 0.0419 -0.0464 179.9513 -179.9674 -0.0324 0.0412 179.9762 0.0034 180.0262 -179.9943 0.0285 179.9726 -0.0503 0.0371 -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 = 0.0|-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 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.309639 0.000000 6.405871 2.273016 0.000000 6.092275 4.125970 2.779749 0.000000 4.162120 2.341373 2.392469 2.442336 0.000000 4.679954 3.589580 2.956604 1.412465 1.394959 0.000000 2.856281 2.721562 3.565035 3.714379 1.394932 2.416078 0.000000 4.161263 4.712977 4.329429 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-0.56273 -0.08219 -0.10551 0.79384 0.17350 0.05737 0.13161 -0.29275 0.43262 -0.25244 -0.36446 0.48733 0.09352 0.01009 -0.26306 -0.14663 -0.19779 0.10164 0.02420 -0.19521 0.25736 -0.11348 0.17092 0.31333 -0.34041 -0.00786 0.23621 0.04923 0.43102 0.18417 -0.05930 0.20032 0.16853 0.08471 -0.03799 0.04130 -0.02619 -0.04196 -0.11988 0.17568 0.01089 -0.71616 0.06483 -1.22624 -0.55603 -0.82482 0.47362 -0.04171 0.15137 1.20786 0.07503 0.29790 -0.53454 -0.78062 -0.27652 0.35154 -0.34212 -0.10780 -0.08861 0.00885 -0.20838 -0.34550 -0.11124 -0.03396 0.05522 -0.05805 0.05325 0.03796 0.02727 -0.02407 -0.00405 -0.01179 -0.00611 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21173 0.79299 1.07902 1.23741 1.36081 0.27828 0.41273 0.55078 0.01564 0.02205 0.02093 1.13228 0.85945 0.95066 0.87313 1.15943 1.07730 1.24167 0.36430 0.27503 0.47677 1.13246 0.85924 0.96825 0.85779 1.12710 1.22693 1.04962 0.26326 0.41876 0.36456 1.15904 0.83139 0.81190 0.76547 0.97470 0.96902 1.20776 0.21824 0.20698 0.55349 1.17415 0.81395 0.75134 0.37283 0.90183 0.91870 0.86672 -0.05814 -0.14154 0.24269 1.17440 0.81391 0.76893 0.32618 0.88371 0.91471 0.77953 -0.04785 -0.12791 0.16967 1.17435 0.81393 0.75539 0.54158 0.90958 0.96624 0.75414 -0.07663 0.19444 0.20009 1.17427 0.81412 0.74857 0.51054 0.90915 0.93717 0.81301 0.04613 0.18373 0.26009 1.17436 0.81405 0.73935 0.65624 0.83882 0.89510 0.85922 -0.02189 0.03488 0.28696 1.17439 0.81405 0.75936 0.49897 0.95439 0.91397 0.75354 0.11749 -0.04628 0.21079 1.17452 0.81386 0.80569 0.19793 0.92851 0.80362 0.75736 0.15008 0.11285 0.14842 0.51223 0.21109 0.51704 0.24678 0.51637 0.23361 0.49860 0.19757 0.48531 0.16035 0.47700 0.13740 -1.3828 1.7929 -0.9211 2.4444 -74.0929 -57.9699 -77.0878 5.7016 3.8581 -1.2136 -4.3761 11.7470 -7.3710 5.7016 3.8581 -1.2136 -100.2244 53.7088 -1.7135 -56.3941 9.3084 -15.9052 -34.0316 8.7107 -2.9344 -2.1154 -2105.0439 -732.0689 -107.6634 179.9069 29.9182 158.2647 -1.2826 -15.7703 7.0115 -392.4093 -385.8966 -178.8687 11.0948 4.9360 50.1292 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.390491 0.000000 6.624729 2.314936 0.000000 6.191561 4.288661 2.688242 0.000000 4.264712 2.404537 2.441349 2.462910 0.000000 4.814363 3.741639 2.941469 1.377357 1.444221 0.000000 2.924624 2.751753 3.701194 3.753207 1.425860 2.485961 0.000000 4.246306 4.867901 4.367898 2.439149 2.464902 1.432196 2.829195 0.000000 1.964680 4.147987 4.881689 4.227068 2.445705 2.849778 1.396366 2.438858 0.000000 2.931628 5.036157 5.159472 3.722360 2.838878 2.469824 2.448288 1.400553 1.419290 0.000000 5.423970 1.400796 1.270949 2.896702 1.466820 2.518891 2.506985 3.812356 3.785474 4.305687 0.000000 3.047336 2.354436 3.970991 4.628231 2.170149 3.465615 1.092368 3.921448 2.175877 3.446636 2.700099 0.000000 5.092943 5.856415 5.054468 2.674811 3.460021 2.186823 3.925143 1.095990 3.430925 2.161884 4.699809 5.017425 0.000000 3.027941 6.099136 6.236816 4.603158 3.933075 3.458987 3.436700 2.166267 2.185292 1.094207 5.399874 4.350009 2.487588 0.000000 6.753439 5.305019 3.624699 1.016717 3.384721 2.085985 4.569430 2.643822 4.816777 4.037719 3.913333 5.516776 2.442610 4.744625 0.000000 6.748125 3.883787 1.894212 1.026993 2.637941 2.070274 4.053342 3.358217 4.804077 4.536442 2.504187 4.751668 3.695828 5.491770 1.782132 0.000000 6.365513 0.994189 2.354710 4.774808 3.247970 4.466048 3.741117 5.699465 5.137388 5.979189 1.956297 3.319811 6.634841 7.053690 5.780482 4.178440 0.000000 1.5453460 0.4037626 0.3201222 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2904 LenP2D= 10542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.51D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 122 122 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.128289835749 -488.121273045708 0.007016790041 -488.264221458247 -0.142948412538 -488.257504498130 0.006716960117 -488.332388383198 -0.074883885068 -488.342231159707 -0.009842776509 -488.342532407554 -0.000301247848 -488.342652537090 -0.000120129535 -488.342657442350 -0.000004905261 -488.342657882942 -0.000000440592 -488.342657938725 -0.000000055783 -488.342657946810 -0.000000008085 -488.342657947737 -0.000000000927 -488.342657947808 -0.000000000071 -488.342657947814 -0.000000000007 -488.342657947817 -0.000000000003 -488.342657948 16 4.778501747627e+02 -2.245715317536e+03 7.247407286572e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30121458. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.44051793e-01 7.05366558e-01 -3.62375928e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.022821529 -0.015451417 0.001416531 0.010202131 -0.025056174 -0.011536622 -0.040524163 0.016146777 0.010250166 0.020511617 -0.007623066 -0.002918456 -0.001520922 -0.019660725 -0.001234950 -0.044623805 0.039667431 0.001287395 0.015500334 -0.010831796 -0.000372914 0.017693667 0.005996854 -0.000533907 -0.012304739 0.000056810 0.000536389 0.005745012 0.013693490 -0.001067610 0.020688546 0.004214008 -0.001156774 -0.003556639 -0.003178274 -0.001295829 -0.000649307 0.005297662 -0.000375805 0.005277880 0.001112637 0.000026680 0.000890721 0.003600134 -0.000728156 -0.005826117 -0.004103428 0.005378804 -0.010325746 -0.003880925 0.002325056 0.044623805 0.013939284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.359488844104 -488.359512502127 -0.000023658023 -488.359509570003 0.000002932124 -488.359512982455 -0.000003412452 -488.359513063866 -0.000000081412 -488.359513081974 -0.000000018108 -488.359513083208 -0.000000001234 -488.359513083314 -0.000000000107 -488.359513083315 -0.000000000001 -488.359513083315 0.000000000000 -488.359513083 10 4.772233678222e+02 -2.228904243335e+03 7.167034920210e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30120458. IVT= 65447 IEndB= 65447 NGot= 402653184 MDV= 373505987 LenX= 373505987 LenY= 373490417 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= 7626 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 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 -18.815101 -18.772516 -14.021292 -10.044628 -9.979840 -9.960546 -9.936943 -9.933991 -9.928710 -9.925020 -1.021394 -0.939033 -0.862454 -0.797781 -0.746372 -0.715887 -0.667756 -0.616517 -0.579427 -0.541505 -0.497554 -0.484697 -0.466860 -0.433516 -0.413173 -0.407519 -0.405544 -0.396809 -0.358675 -0.353765 -0.340637 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-0.00001 0.00343 0.00001 -0.00001 0.00431 -0.00001 0.00004 -0.00604 0.00006 0.00010 0.18665 0.05983 -0.00002 0.04169 -0.01369 0.00020 0.00821 -0.08479 0.00737 0.02218 0.04613 -0.04814 -0.01591 0.00468 0.03178 -0.05028 -0.00016 -0.07037 0.03830 0.00009 -0.03255 -0.00019 -0.00764 -0.02464 -0.02142 0.00053 -0.04419 0.00009 -0.00144 0.05356 0.00990 -0.03092 -0.00032 0.04879 0.08372 0.00006 0.15892 0.00004 0.01811 0.03209 0.00033 0.21484 0.03968 -0.16398 0.00105 0.17332 -0.12225 0.02592 -0.02115 -0.00015 0.51538 -0.24352 0.53755 -0.48441 0.24411 0.36674 0.21631 -0.20663 -0.17731 -0.29999 -0.34517 0.39560 0.10398 -0.30001 0.26465 -0.15109 -0.10621 0.50745 -0.51028 -0.03416 -0.00448 -0.00521 0.00511 -0.00523 0.01215 0.00405 -0.00182 -0.00115 -0.02827 0.01538 0.00046 -0.00001 -0.00001 -0.00137 0.00042 0.00056 0.00139 0.00031 0.00079 0.00041 0.00886 0.00582 -0.00189 -0.00885 0.00711 0.01450 -0.00977 -0.04653 -0.03760 -0.06572 -0.01971 0.06661 -0.03196 -0.01682 -0.02882 -0.00020 0.02694 0.04534 0.00011 -0.06532 -0.05953 0.02810 -0.00001 0.00000 -0.00109 0.00000 0.00004 -0.02867 -0.00001 0.00011 -0.01728 0.00024 0.00046 1.22719 0.42877 -0.00015 0.30522 -0.03501 0.00283 0.16952 -0.63701 0.10879 0.18137 0.53604 -0.10607 -0.45274 0.28952 0.45037 -0.35502 -0.00056 -0.03070 0.55743 0.00085 -0.05088 -0.00110 0.35609 0.12120 0.15710 0.00306 -0.24544 0.00177 0.22056 0.01372 0.31112 -0.42870 0.00050 -0.04484 0.16046 0.00118 0.55132 0.00063 -0.26714 0.04888 0.00023 -0.12642 -0.01959 0.08337 0.00044 -0.02442 -0.15426 0.11161 0.51386 -0.00094 -1.09049 0.52605 -1.19985 0.59842 0.19345 -0.82856 -0.39006 -0.08297 -0.24444 0.79674 -0.56366 -0.35241 0.34489 -0.28899 0.20186 -0.17424 -0.05905 -0.16796 0.31834 -0.14905 -0.02818 0.06311 -0.03083 0.05328 -0.04772 0.01491 -0.02216 0.00151 -0.01035 -0.00177 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21378 0.78514 1.06390 1.23505 1.36043 0.29010 0.42925 0.56136 0.01521 0.02217 0.02230 1.13235 0.85940 0.95189 0.89322 1.13510 1.03817 1.27584 0.35879 0.27508 0.51828 1.13250 0.85922 0.96763 0.87230 1.09673 1.23549 1.05070 0.26878 0.42283 0.40886 1.15906 0.83133 0.81652 0.76776 0.99417 0.97802 1.17876 0.22150 0.20271 0.52762 1.17423 0.81402 0.74568 0.43331 0.88590 0.89373 0.86528 -0.05659 -0.13098 0.26571 1.17444 0.81396 0.76851 0.34910 0.88533 0.90659 0.76045 -0.04591 -0.12363 0.17290 1.17438 0.81395 0.75539 0.56335 0.89997 0.96824 0.74404 -0.07640 0.19257 0.20119 1.17432 0.81415 0.74814 0.52356 0.89502 0.92943 0.80957 0.04450 0.17620 0.26724 1.17446 0.81406 0.73956 0.67045 0.81539 0.87594 0.85322 -0.00550 0.02089 0.28085 1.17443 0.81407 0.76070 0.51594 0.95155 0.90502 0.74475 0.10818 -0.03852 0.21618 1.17462 0.81388 0.80350 0.22977 0.91626 0.79140 0.73650 0.13004 0.07684 0.17672 0.50786 0.20193 0.51335 0.25727 0.51219 0.23828 0.49504 0.19739 0.46823 0.15453 0.47152 0.14108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.001299 -0.438122 -0.315042 -0.677445 0.109717 0.338253 -0.236675 -0.382145 -0.239324 -0.152309 0.150466 0.290210 0.229377 0.249530 0.307568 0.377243 0.387398 0.00000 -5.14231382e-01 9.52628810e-01 -1.69223739e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3070 2.4213 -0.0430 2.7519 -75.9102 -58.4651 -76.6802 5.6472 0.0725 -0.0487 -5.5584 11.8867 -6.3284 5.6472 0.0725 -0.0487 -98.6701 60.9028 8.1104 -58.1839 9.2386 2.9277 -37.3826 8.8333 1.2277 -0.1849 -2232.2216 -776.4346 -88.2745 198.9293 -19.5479 161.0179 1.3981 -20.3163 3.6993 -410.4597 -397.7935 -184.1549 1.7549 -2.5029 52.2345 0 -488.3595131 4.871E-9 6.933E-5 -4.132508,8.8375068,-4.7049988,4.1985509,0.053875,-0.0361843 C01 [X(C7H6Br1N1O2)] -0.5142314 0.9526288 -0.0169224 @ -0.000008743 0.000012684 0.000000766 -0.000116587 0.000203436 -0.000006167 -0.000056419 -0.000057323 -0.000017974 0.000006839 0.000152872 0.000002298 0.000111675 0.000003824 0.000032806 -0.000012013 0.000014869 -0.000169914 0.000014212 0.000006473 0.000037384 0.000094128 -0.000042759 0.000051429 -0.000032974 -0.000025728 -0.000043743 -0.000057080 0.000044695 0.000054552 0.000169495 -0.000196962 0.000015071 0.000023120 0.000033943 -0.000010170 -0.000001352 -0.000003559 0.000005532 -0.000014185 -0.000005964 -0.000018134 -0.000006068 -0.000016408 0.000015091 -0.000075537 -0.000025909 0.000041870 -0.000038512 -0.000098182 0.000009303 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000079858 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.98439999999988 0 1 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24432.inp" -scrdir="/scratch/" chk=000079858-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 000079858 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 0 0 2 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 (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| 0.000276 0.000085 0.002699 0.001072 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.335084e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.6178600488 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.390492 0.000000 6.624730 2.314936 0.000000 6.191561 4.288662 2.688243 0.000000 4.264712 2.404538 2.441349 2.462910 0.000000 4.814363 3.741640 2.941470 1.377357 1.444221 0.000000 2.924624 2.751753 3.701194 3.753208 1.425860 2.485961 0.000000 4.246305 4.867901 4.367898 2.439149 2.464902 1.432195 2.829194 0.000000 1.964680 4.147987 4.881689 4.227068 2.445705 2.849778 1.396366 2.438857 0.000000 2.931627 5.036156 5.159472 3.722360 2.838878 2.469823 2.448287 1.400553 1.419289 0.000000 5.423970 1.400797 1.270949 2.896702 1.466820 2.518891 2.506986 3.812356 3.785473 4.305686 0.000000 3.047336 2.354436 3.970991 4.628231 2.170150 3.465615 1.092368 3.921448 2.175878 3.446636 2.700099 0.000000 5.092943 5.856415 5.054469 2.674811 3.460021 2.186823 3.925143 1.095991 3.430925 2.161884 4.699809 5.017425 0.000000 3.027941 6.099136 6.236817 4.603158 3.933075 3.458988 3.436700 2.166267 2.185293 1.094207 5.399874 4.350010 2.487588 0.000000 6.753439 5.305019 3.624699 1.016716 3.384720 2.085984 4.569430 2.643822 4.816776 4.037719 3.913332 5.516776 2.442610 4.744625 0.000000 6.748124 3.883788 1.894212 1.026993 2.637940 2.070274 4.053342 3.358216 4.804076 4.536441 2.504187 4.751667 3.695828 5.491769 1.782131 0.000000 6.365513 0.994189 2.354711 4.774809 3.247970 4.466048 3.741117 5.699465 5.137388 5.979188 1.956298 3.319811 6.634842 7.053690 5.780483 4.178440 0.000000 C7H6BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.98439999999988 AuxInfo=1/0/N:10,8,7,9,5,6,11,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:17BrOO1NC3C3C3C3C3C3C3HHHHHH/rB:;;;;s4s5;s5;s6;s1s7;s8s9;s2s3s5;s7;s8;s10;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;; 1.5453460 0.4037625 0.3201222 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= 3003 NPrTT= 15285 LenC2= 2904 LenP2D= 10542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 5.51D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 122 122 122 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -488.158341574187 -488.136383971835 0.021957602352 -488.281631955511 -0.145247983676 -488.256361348856 0.025270606655 -488.344532743958 -0.088171395102 -488.359049696867 -0.014516952910 -488.359379874860 -0.000330177993 -488.359539383021 -0.000159508161 -488.359547756402 -0.000008373381 -488.359548548338 -0.000000791937 -488.359548697037 -0.000000148699 -488.359548720281 -0.000000023243 -488.359548721750 -0.000000001469 -488.359548721842 -0.000000000092 -488.359548721859 -0.000000000017 -488.359548721858 0.000000000001 -488.359548722 16 4.772230484657e+02 -2.228903343500e+03 7.167028862637e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30120658. IVT= 65647 IEndB= 65647 NGot= 402653184 MDV= 373505787 LenX= 373505787 LenY= 373490217 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652887 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30111212. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.92D+02 1.50D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.34D+02 2.64D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.01D+00 2.96D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 1.34D-03 7.63D-03. 42 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 2.27D-07 5.22D-05. 11 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 2.25D-11 4.87D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.93D-15 9.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.053 4.222 120.131 -0.003 0.006 39.529 329.910 18.531 251.671 -0.011 0.019 55.701 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474.300S 2017-06-12T04:26:20.000+02:00 -18.81511 -18.77253 -14.02129 -10.04465 -9.97986 -9.96055 -9.93697 -9.93400 -9.92872 -9.92503 -1.02140 -0.93904 -0.86246 -0.79778 -0.74638 -0.71590 -0.66776 -0.61652 -0.57944 -0.54151 -0.49756 -0.48470 -0.46687 -0.43352 -0.41318 -0.40753 -0.40555 -0.39682 -0.35869 -0.35377 -0.34064 -0.32939 -0.31301 -0.28013 -0.25483 -0.25305 -0.24926 -0.24380 -0.19141 -0.09495 -0.04668 -0.04078 -0.00700 0.03447 0.04568 0.05392 0.05870 0.06258 0.10303 0.10356 0.12620 0.14663 0.15199 0.16197 0.17541 0.19440 0.20213 0.23432 0.24909 0.25496 0.27687 0.28620 0.28912 0.33074 0.34042 0.34525 0.34808 0.35777 0.36245 0.36494 0.38503 0.38641 0.39759 0.40819 0.42035 0.43286 0.43852 0.45646 0.46162 0.46714 0.49250 0.49514 0.53780 0.54064 0.59336 0.60510 0.62327 0.65114 0.66479 0.68669 0.70556 0.73912 0.77599 0.79235 0.81192 0.84186 0.90112 0.91535 0.94194 0.96088 0.97398 1.02758 1.07117 1.10218 1.13100 1.14781 1.18831 1.30804 1.38203 1.44171 1.58671 1.71484 7.53665 22.23781 22.46731 22.54688 22.56934 22.65804 22.67443 22.75790 31.48582 41.45721 41.53787 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O N C C C C C C C H H H H H H 0.001282 -0.438098 -0.314969 -0.677374 0.109590 0.338237 -0.236602 -0.382162 -0.239279 -0.152324 0.150411 0.290174 0.229377 0.249535 0.307553 0.377237 0.387413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N C C C C C C C 0.001282 -0.050684 -0.314969 0.007415 0.109590 0.338237 0.053571 -0.152785 -0.239279 0.097211 0.150411 0.00000 7.39692354e-01 7.90709839e-01 2.46098614e-03 1.66053130e+02 4.22161045e+00 1.20131337e+02 -3.30899565e-03 6.08307160e-03 3.95293552e+01 -0.0003 0.0003 0.0005 2.3206 2.8913 10.0997 78.0295 125.2893 138.2830 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 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 78.0037 125.2848 138.2754 142.8632 265.4185 281.7587 302.8182 362.9851 411.5159 419.5517 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