Gaussian 09 GINC-KIMIK2023 CBGUSER 000184161 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 326.3613999999999 0 1 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25477.inp" -scrdir="/scratch/" chk=000184161.chk nprocshared=4 mem=7GB #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 000184161 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 79 35 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 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 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 R22 R23 R24 R25 1 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 12 13 14 15 9 11 11 13 14 14 15 9 10 16 17 18 19 12 20 21 22 23 24 25 15 1.9698 1.6785 1.6825 1.6813 1.4605 1.413 1.4812 1.4143 1.4149 1.3516 1.3999 1.527 1.5334 1.109 1.1104 1.1043 1.1023 1.521 1.1109 1.1103 1.1165 1.111 1.104 1.1037 1.3972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 11 13 14 9 9 9 10 10 16 5 5 5 8 8 18 8 8 8 12 12 20 5 5 5 6 6 22 1 1 1 10 10 24 2 2 6 3 3 6 4 4 7 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 13 14 14 15 10 16 17 16 17 17 8 18 19 18 19 19 12 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 6 15 15 6 7 7 7 13 13 116.0186 126.4593 127.8971 105.3932 105.6471 110.806 109.5949 109.2344 110.9495 110.8834 105.2146 102.7309 108.1333 109.4278 112.8885 113.1623 110.1085 110.4033 110.1078 110.1307 110.213 110.315 105.5689 110.3231 102.6599 112.1775 109.8349 109.6199 112.053 110.5747 106.5451 106.528 112.1878 112.2784 108.4056 122.2922 130.9744 106.7314 122.064 126.0718 111.8516 121.7696 127.8761 110.3544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 11 11 11 9 9 9 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 14 14 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 20 20 20 21 21 21 2 2 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 8 18 19 6 22 23 5 22 23 5 22 23 2 15 2 15 3 7 3 7 3 6 4 13 5 18 19 5 18 19 5 18 19 12 20 21 12 20 21 12 20 21 1 24 25 1 24 25 1 24 25 4 7 4 7 -170.0169 70.4075 -49.534 -74.7118 168.2847 47.812 92.8124 -154.7271 -31.2001 -80.5838 31.8767 155.4037 4.5142 -175.9538 179.1132 -1.3548 -5.173 176.0482 -179.6678 1.5534 -179.8025 -1.0829 -179.8712 0.1765 -178.7309 -62.5169 63.3934 58.499 174.713 -59.3767 -56.2879 59.9261 -174.1635 179.5246 57.604 -58.4113 -58.4945 179.5849 63.5696 58.0466 -63.8739 -179.8893 179.1365 -62.0743 60.3096 -59.005 59.7842 -177.8319 57.1811 175.9703 -61.6458 0.2954 -179.7559 -179.1806 0.7681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 7381 NPrTT= 35043 LenC2= 6383 LenP2D= 19798. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.25D-03 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00341 0.00479 0.00489 0.00718 0.01112 0.01393 0.01804 0.01885 0.02019 0.03652 0.03766 0.03953 0.04655 0.04854 0.04902 0.05327 0.05407 0.05630 0.05828 0.07708 0.07786 0.08077 0.08236 0.11124 0.11940 0.11963 0.12055 0.13458 0.14230 0.15005 0.15998 0.16091 0.21322 0.21784 0.22186 0.22229 0.22846 0.23884 0.24866 0.24981 0.24994 0.25250 0.25543 0.26522 0.28385 0.29687 0.30312 0.30879 0.32443 0.32516 0.32559 0.32572 0.32651 0.32868 0.33242 0.33263 0.33304 0.33509 0.34866 0.37613 0.38041 0.38572 0.39814 0.41295 0.44153 0.44927 0.46366 0.52978 RFO step: Lambda=-2.54343421D-07. 1 2 0.00086539 0.00000049 0.00000049 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 3.84435 3.36053 3.35877 3.35824 2.79961 2.72567 2.79711 2.67758 2.63761 2.51975 2.63060 2.89311 2.93162 2.09124 2.09125 2.09629 2.09968 2.89199 2.09084 2.09098 2.07963 2.09314 2.08066 2.08094 2.62508 2.00277 2.22730 2.22624 1.82765 1.83253 1.94647 1.89759 1.89525 1.92678 1.92641 1.86930 1.86010 1.91693 1.91222 1.93543 1.94351 1.89550 1.92975 1.92198 1.92174 1.91067 1.91067 1.86799 1.98424 1.83680 1.95587 1.88791 1.86442 1.93454 1.93906 1.82642 1.82578 1.96791 1.96859 1.92567 2.13962 2.28691 1.85605 2.12307 2.18296 1.97712 2.13195 2.21984 1.93139 -3.03305 1.15240 -0.92827 -1.22981 2.99050 0.88648 1.74337 -2.50659 -0.42323 -1.31994 0.71328 2.79664 0.09084 -3.08441 -3.11489 -0.00696 -0.06943 3.08165 3.13625 0.00415 -3.13126 0.00046 3.13530 -0.00514 -3.13725 -1.05149 1.06136 1.01743 3.10319 -1.06716 -1.01077 1.07499 -3.09535 3.13105 1.01730 -1.03854 -1.04056 3.12887 1.07303 1.02270 -1.09105 3.13629 3.13261 -1.10659 1.08900 -1.03013 1.01385 -3.07374 1.01246 3.05644 -1.03115 -0.02867 3.11169 -3.13267 0.00770 -0.00002 0.00008 0.00003 0.00013 -0.00001 0.00003 -0.00007 -0.00002 0.00002 0.00002 0.00001 0.00006 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00006 -0.00008 0.00002 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00003 -0.00007 0.00003 0.00009 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00006 -0.00002 -0.00008 -0.00014 0.00011 0.00000 0.00007 0.00001 -0.00013 0.00009 -0.00011 0.00005 0.00001 -0.00004 -0.00006 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00004 -0.00004 -0.00002 -0.00006 0.00006 -0.00003 -0.00007 0.00004 0.00000 -0.00001 -0.00003 -0.00001 0.00008 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00004 0.00002 -0.00003 -0.00005 0.00007 0.00007 -0.00006 0.00000 -0.00003 0.00001 0.00004 0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00208 0.00210 0.00209 -0.00116 -0.00110 -0.00115 -0.00027 -0.00026 -0.00032 0.00000 0.00002 -0.00005 0.00072 0.00090 0.00049 0.00068 -0.00062 0.00005 -0.00040 0.00027 -0.00040 -0.00110 0.00038 0.00154 0.00059 0.00056 0.00052 0.00052 0.00049 0.00045 0.00058 0.00055 0.00051 0.00028 0.00027 0.00029 0.00031 0.00029 0.00032 0.00033 0.00031 0.00034 0.00002 0.00006 -0.00001 0.00002 0.00006 -0.00002 0.00002 0.00006 -0.00002 0.00005 -0.00118 -0.00016 -0.00139 0.00007 0.00012 0.00015 0.00027 -0.00004 0.00018 -0.00026 0.00008 -0.00005 0.00000 0.00006 0.00023 0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 0.00001 -0.00001 0.00010 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00006 -0.00005 0.00004 0.00015 -0.00002 -0.00002 0.00005 -0.00007 0.00002 0.00004 0.00007 -0.00004 -0.00018 0.00007 0.00010 -0.00002 0.00002 0.00013 0.00006 -0.00016 -0.00013 0.00008 0.00002 0.00000 -0.00025 0.00007 0.00009 0.00008 0.00010 0.00003 0.00004 -0.00008 -0.00006 -0.00001 0.00017 -0.00021 0.00005 0.00014 -0.00003 -0.00011 0.00006 0.00006 -0.00013 -0.00243 -0.00254 -0.00238 0.00095 0.00084 0.00088 0.00047 0.00053 0.00071 -0.00059 -0.00053 -0.00035 -0.00070 -0.00052 0.00016 0.00035 0.00094 0.00076 0.00007 -0.00011 -0.00036 -0.00017 0.00026 0.00040 -0.00113 -0.00110 -0.00101 -0.00102 -0.00098 -0.00089 -0.00108 -0.00105 -0.00096 -0.00071 -0.00061 -0.00081 -0.00080 -0.00070 -0.00090 -0.00077 -0.00067 -0.00088 -0.00024 -0.00019 -0.00033 -0.00017 -0.00012 -0.00025 -0.00025 -0.00019 -0.00033 -0.00011 -0.00026 -0.00033 -0.00047 -0.00007 0.00023 0.00015 0.00034 -0.00003 0.00005 -0.00016 -0.00002 0.00000 0.00002 0.00002 0.00017 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00009 0.00001 0.00000 0.00000 -0.00003 0.00006 0.00010 -0.00008 0.00002 0.00009 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00004 -0.00011 0.00007 0.00008 -0.00004 -0.00002 0.00013 0.00008 -0.00012 -0.00011 0.00005 -0.00004 0.00007 -0.00018 0.00001 0.00009 0.00005 0.00011 0.00007 0.00008 -0.00010 -0.00009 -0.00004 0.00017 -0.00023 0.00007 0.00012 -0.00005 -0.00008 0.00004 0.00005 -0.00009 -0.00035 -0.00044 -0.00029 -0.00022 -0.00026 -0.00026 0.00020 0.00028 0.00039 -0.00059 -0.00051 -0.00040 0.00001 0.00039 0.00066 0.00103 0.00032 0.00081 -0.00034 0.00016 -0.00075 -0.00127 0.00064 0.00193 -0.00055 -0.00054 -0.00049 -0.00050 -0.00049 -0.00044 -0.00050 -0.00049 -0.00044 -0.00042 -0.00034 -0.00052 -0.00048 -0.00040 -0.00059 -0.00044 -0.00036 -0.00054 -0.00022 -0.00013 -0.00034 -0.00016 -0.00006 -0.00027 -0.00023 -0.00014 -0.00035 -0.00006 -0.00144 -0.00049 -0.00186 3.84428 3.36077 3.35892 3.35858 2.79958 2.72572 2.79695 2.67755 2.63762 2.51976 2.63062 2.89328 2.93162 2.09121 2.09124 2.09626 2.09967 2.89202 2.09084 2.09097 2.07972 2.09314 2.08066 2.08094 2.62506 2.00283 2.22741 2.22616 1.82767 1.83263 1.94650 1.89753 1.89523 1.92675 1.92644 1.86933 1.86014 1.91689 1.91211 1.93550 1.94359 1.89545 1.92973 1.92210 1.92182 1.91054 1.91055 1.86804 1.98420 1.83688 1.95569 1.88792 1.86450 1.93459 1.93917 1.82649 1.82587 1.96781 1.96849 1.92563 2.13980 2.28668 1.85612 2.12319 2.18291 1.97704 2.13200 2.21989 1.93130 -3.03341 1.15197 -0.92856 -1.23002 2.99024 0.88621 1.74357 -2.50632 -0.42284 -1.32053 0.71276 2.79624 0.09086 -3.08402 -3.11423 -0.00593 -0.06911 3.08246 3.13592 0.00431 -3.13202 -0.00081 3.13594 -0.00320 -3.13779 -1.05202 1.06087 1.01692 3.10269 -1.06760 -1.01127 1.07450 -3.09579 3.13063 1.01697 -1.03906 -1.04105 3.12847 1.07245 1.02226 -1.09141 3.13575 3.13239 -1.10672 1.08866 -1.03028 1.01379 -3.07401 1.01223 3.05630 -1.03150 -0.02874 3.11025 -3.13316 0.00583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000027 0.002883 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.557651e-07 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 R22 R23 R24 R25 1 2 3 4 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 12 13 14 15 9 11 11 13 14 14 15 9 10 16 17 18 19 12 20 21 22 23 24 25 15 2.0343 1.7783 1.7774 1.7771 1.4815 1.4424 1.4802 1.4169 1.3958 1.3334 1.3921 1.531 1.5513 1.1066 1.1066 1.1093 1.1111 1.5304 1.1064 1.1065 1.1005 1.1076 1.101 1.1012 1.3891 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 11 11 13 14 9 9 9 10 10 16 5 5 5 8 8 18 8 8 8 12 12 20 5 5 5 6 6 22 1 1 1 10 10 24 2 2 6 3 3 6 4 4 7 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 11 13 14 14 15 10 16 17 16 17 17 8 18 19 18 19 19 12 20 21 20 21 21 6 22 23 22 23 23 10 24 25 24 25 25 6 15 15 6 7 7 7 13 13 114.7504 127.615 127.5542 104.7169 104.9964 111.5243 108.7237 108.5896 110.3963 110.3753 107.103 106.5758 109.8322 109.5622 110.8922 111.3548 108.6039 110.5667 110.1211 110.1078 109.4731 109.473 107.0282 113.6883 105.2411 112.0629 108.1691 106.8231 110.841 111.1002 104.6461 104.6096 112.7531 112.7917 110.3326 122.5913 131.0302 106.3437 121.6427 125.0741 113.2807 122.1519 127.1875 110.6605 -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 = 0.0001|-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 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 D47 D48 D49 D50 D51 D52 D53 D54 11 11 11 9 9 9 13 13 13 14 14 14 11 11 14 14 11 11 13 13 15 15 14 14 10 10 10 16 16 16 17 17 17 9 9 9 16 16 16 17 17 17 8 8 8 20 20 20 21 21 21 2 2 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 8 18 19 6 22 23 5 22 23 5 22 23 2 15 2 15 3 7 3 7 3 6 4 13 5 18 19 5 18 19 5 18 19 12 20 21 12 20 21 12 20 21 1 24 25 1 24 25 1 24 25 4 7 4 -173.7812 66.0279 -53.1858 -70.4628 171.3429 50.7914 99.8879 -143.6173 -24.2493 -75.6271 40.8677 160.2356 5.205 -176.7237 -178.4699 -0.3986 -3.9779 176.5656 179.694 0.2375 -179.4082 0.0265 179.6395 -0.2943 -179.7509 -60.2457 60.8113 58.2942 177.7994 -61.1436 -57.9127 61.5925 -177.3505 179.3962 58.2873 -59.5037 -59.6199 179.2712 61.4802 58.5963 -62.5126 179.6964 179.4855 -63.403 62.3951 -59.022 58.0896 -176.1123 58.0096 175.1211 -59.0808 -1.6429 178.2868 -179.4887 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3613999999999 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.899227 0.000000 9.663974 5.398123 0.000000 9.893382 3.530625 5.373220 0.000000 6.580507 3.817667 3.653036 5.904367 0.000000 8.316916 2.711861 2.712959 3.903447 2.375774 0.000000 9.591985 3.945146 2.708394 2.695353 4.346121 2.291768 0.000000 4.279863 4.901120 5.609491 7.089830 2.334028 4.380932 6.017172 0.000000 5.395491 3.421545 4.822303 5.808007 1.460514 3.047246 4.859446 1.526973 0.000000 2.880840 5.360041 6.949973 7.558372 3.727767 5.481711 6.957588 1.533422 2.519217 0.000000 7.806419 3.200999 3.230240 5.292831 1.412973 1.481218 3.723147 3.660197 2.437233 4.927486 0.000000 1.969782 6.875679 7.912505 8.932771 4.840306 6.791442 8.191723 2.508193 3.864050 1.520996 6.159242 0.000000 8.354175 1.678511 3.870637 2.768320 3.332748 1.414317 2.296231 4.879648 3.432320 5.654320 2.585364 7.083811 0.000000 9.091237 3.868160 1.682489 3.805046 3.254188 1.414884 1.351576 5.185539 4.071785 6.331916 2.602022 7.518329 2.250452 0.000000 9.156637 2.800954 3.837999 1.681300 4.366102 2.256179 1.399905 5.842879 4.524987 6.572511 3.696279 7.937334 1.397231 2.192515 0.000000 4.598589 5.496858 5.930878 7.932622 2.549006 4.854781 6.692900 1.109015 2.167351 2.190291 3.834626 2.759419 5.524245 5.707003 6.586245 0.000000 4.606532 5.442336 5.181358 7.133295 2.524953 4.463373 5.804252 1.110417 2.163755 2.190514 3.913843 2.755419 5.094148 4.976136 5.854084 1.763322 0.000000 5.566762 2.984302 4.698681 4.909923 2.087226 2.807576 4.215455 2.205180 1.104301 2.828346 2.774143 4.228372 2.861218 3.694991 3.768772 3.108837 2.541306 0.000000 5.573468 3.074859 5.519686 6.030111 2.102145 3.393475 5.388116 2.206963 1.102258 2.838419 2.639555 4.241579 3.574750 4.640252 4.841512 2.545638 3.106774 1.808705 0.000000 3.041763 5.103670 6.931104 6.922384 4.049473 5.399568 6.577486 2.180999 2.751465 1.110902 5.145728 2.171435 5.361874 6.153930 6.117117 3.109090 2.559866 2.603797 3.168166 0.000000 3.026021 5.167953 7.511904 7.750965 4.067094 5.732379 7.379697 2.180812 2.758018 1.110264 5.089073 2.172254 5.778284 6.763801 6.827858 2.558091 3.109406 3.165948 2.623439 1.768861 0.000000 8.535140 4.221477 2.842751 6.014586 1.983569 2.136083 4.079091 4.280668 3.315367 5.686150 1.116495 6.770851 3.442441 2.793977 4.360713 4.252816 4.386108 3.753936 3.575634 6.004627 5.910410 0.000000 7.893536 2.794313 4.243756 5.508070 2.101394 2.129171 4.394263 3.980861 2.661435 5.068606 1.110971 6.378153 2.759372 3.447177 4.063856 4.064485 4.497821 3.093126 2.380533 5.340930 4.984569 1.847231 0.000000 2.517430 7.308449 7.688195 8.997446 5.006674 6.906281 8.088763 2.801391 4.210600 2.191019 6.383092 1.104017 7.280620 7.438138 7.988911 3.149930 2.589665 4.453952 4.818892 2.539622 3.106566 6.916127 6.777773 0.000000 2.516941 7.354861 8.205975 9.657497 5.007097 7.163626 8.753808 2.788400 4.207479 2.191859 6.325011 1.103650 7.592431 7.945343 8.548348 2.579923 3.123183 4.804834 4.471432 3.107238 2.553832 6.817872 6.488038 1.790623 0.000000 0.4756594 0.1008085 0.0914449 -14.02565 -10.02888 -10.02230 -10.00964 -9.99456 -9.96694 -9.95582 -9.92042 -9.91703 -9.23656 -9.22806 -9.20778 -7.06220 -7.05392 -7.04785 -7.04773 -7.03947 -7.03900 -7.03357 -7.01922 -7.01874 -1.00181 -0.97173 -0.87399 -0.86224 -0.83373 -0.80777 -0.77606 -0.73899 -0.69603 -0.66456 -0.63824 -0.59106 -0.56900 -0.55092 -0.54729 -0.51102 -0.48506 -0.46625 -0.46127 -0.45349 -0.43707 -0.42918 -0.42231 -0.41811 -0.39473 -0.38305 -0.36566 -0.35517 -0.34031 -0.33721 -0.32767 -0.32141 -0.31678 -0.31185 -0.30801 -0.29476 -0.28985 -0.26544 -0.25743 -0.24708 -0.24398 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31.51050 41.50534 217.66467 217.85066 217.87464 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.75523 -100.74702 -100.72657 -18.79526 -14.09739 -14.02565 -10.02888 -10.02230 -10.00964 -9.99456 -9.96694 -9.95582 -9.92042 -9.91703 -9.23656 -9.22806 -9.20778 -7.06220 -7.05392 -7.04785 -7.04773 -7.03947 -7.03900 -7.03357 -7.01922 -7.01874 -1.00181 -0.97173 -0.87399 -0.86224 -0.83373 -0.80777 -0.77606 -0.73899 -0.69603 -0.66456 -0.63824 -0.59106 -0.56900 -0.55092 -0.54729 -0.51102 -0.48506 -0.46625 -0.46127 -0.45349 -0.43707 -0.42918 -0.42231 -0.41811 -0.39473 -0.38305 -0.36566 -0.35517 -0.34031 -0.33721 -0.32767 -0.32141 -0.31678 -0.31185 -0.30801 -0.29476 -0.28985 -0.26544 -0.25743 -0.24708 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AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.218112 0.000000 9.653568 5.563113 0.000000 10.064805 3.631626 5.524411 0.000000 6.746025 4.073507 3.614962 6.119597 0.000000 8.416636 2.807940 2.776729 3.986687 2.446786 0.000000 9.611703 4.034559 2.767806 2.780088 4.393824 2.279749 0.000000 4.371312 5.217163 5.559391 7.300821 2.415116 4.457453 6.043354 0.000000 5.497256 3.743179 4.741524 6.007720 1.481490 3.080390 4.856142 1.530968 0.000000 2.953333 5.653846 6.883180 7.721204 3.815981 5.525229 6.940843 1.551349 2.548205 0.000000 7.951995 3.296566 3.249525 5.380945 1.442360 1.480166 3.704980 3.748513 2.462612 4.999720 0.000000 2.034342 7.181972 7.867420 9.117433 4.947472 6.867364 8.203749 2.533139 3.897241 1.530375 6.265222 0.000000 8.518707 1.778318 3.942240 2.841130 3.473614 1.416914 2.287373 5.037452 3.573667 5.778667 2.599746 7.232204 0.000000 9.113817 3.944704 1.777384 3.872421 3.273187 1.395766 1.333393 5.193565 4.030586 6.301736 2.580215 7.524651 2.227248 0.000000 9.259788 2.887114 3.899569 1.777106 4.472413 2.246126 1.392053 5.949990 4.611663 6.641669 3.690955 8.031903 1.389135 2.162484 0.000000 4.686122 5.769894 5.937837 8.142393 2.623196 4.956527 6.750565 1.106635 2.157825 2.197261 3.953153 2.783792 5.679471 5.758911 6.700325 0.000000 4.687317 5.781807 5.123603 7.373307 2.617922 4.560293 5.851792 1.106644 2.156090 2.197000 4.011908 2.775275 5.273797 5.006558 5.986314 1.780341 0.000000 5.615398 3.360396 4.602087 5.125531 2.130843 2.828601 4.198978 2.187624 1.109307 2.810869 2.784597 4.219693 3.022506 3.629729 3.866447 3.090288 2.517015 0.000000 5.627913 3.329788 5.494933 6.185549 2.128773 3.425797 5.385133 2.194827 1.111102 2.823243 2.684605 4.237576 3.681716 4.613053 4.902122 2.523928 3.094532 1.803202 0.000000 3.094750 5.421205 6.825706 7.079510 4.134137 5.418609 6.531458 2.193580 2.787565 1.106424 5.192293 2.166830 5.479739 6.087803 6.175419 3.111539 2.555453 2.593457 3.160223 0.000000 3.085117 5.423756 7.460256 7.889743 4.142515 5.765369 7.356186 2.193466 2.797023 1.106499 5.155006 2.166886 5.883309 6.727607 6.880972 2.548882 3.111328 3.162494 2.616594 1.779197 0.000000 8.757890 4.220152 2.901956 6.036063 2.031265 2.101867 4.036290 4.433105 3.360578 5.819743 1.100495 6.960293 3.386565 2.778203 4.297536 4.457641 4.563079 3.774433 3.631719 6.097935 6.025562 0.000000 8.027626 2.774640 4.280413 5.529528 2.123081 2.089678 4.345453 4.065449 2.694725 5.133333 1.107640 6.476110 2.705371 3.403963 4.006303 4.180837 4.584590 3.099145 2.438638 5.377567 5.048002 1.818049 0.000000 2.546279 7.653401 7.656486 9.218131 5.140383 7.012603 8.130958 2.841842 4.254511 2.204023 6.513738 1.101038 7.461570 7.475813 8.116906 3.199199 2.633866 4.457463 4.828454 2.530858 3.104190 7.139549 6.895156 0.000000 2.545828 7.655256 8.227007 9.863877 5.139020 7.282885 8.813198 2.834339 4.256054 2.204610 6.476675 1.101184 7.765049 8.007526 8.672025 2.634314 3.174528 4.813763 4.483217 3.105029 2.537716 7.068133 6.631807 1.807614 0.000000 0.4400163 0.0979868 0.0889574 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= 187 187 187 187 187 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7381 NPrTT= 35043 LenC2= 6341 LenP2D= 19616. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.24D-03 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1887.94023554436 -1887.87952581182 0.060709732536 -1888.09624269311 -0.216716881289 -1888.07388341431 0.022359278805 -1888.16342884921 -0.089545434906 -1888.16997305920 -0.006544209989 -1888.17054494788 -0.000571888681 -1888.17064761444 -0.000102666557 -1888.17065218514 -0.000004570703 -1888.17065303209 -0.000000846942 -1888.17065307418 -0.000000042091 -1888.17065307832 -0.000000004143 -1888.17065307853 -0.000000000211 -1888.17065307859 -0.000000000065 -1888.17065307858 0.000000000015 -1888.17065308 15 1.873838041984e+03 -7.054875672641e+03 1.994220731597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505290. IVT= 135015 IEndB= 135015 NGot= 939524096 MDV= 756783477 LenX= 756783477 LenY= 756745011 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.57954537e-01 8.04081779e-01 1.32857644e+00 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 35 17 17 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013007799 -0.012301448 -0.002504625 0.022119751 -0.033917621 0.037939846 -0.000626038 0.044688310 -0.014642700 -0.021373770 -0.045848086 -0.008895616 0.010619001 0.012391896 -0.001507168 -0.011795407 0.002345621 -0.002904156 0.008413204 0.008814314 0.004299781 0.001678915 -0.001476272 -0.001581140 0.002092456 0.010384365 -0.007787414 -0.001354040 -0.006536687 0.001400735 -0.009507850 0.011462477 -0.003179160 -0.004926289 0.012806000 -0.001211735 -0.027075979 0.029111195 -0.036177654 -0.001596166 -0.057657243 0.020418988 0.024153753 0.050854996 0.009910145 -0.001675203 -0.002513911 0.001985943 -0.001738359 -0.003056819 0.001386005 0.003632970 -0.005274083 -0.001211691 0.002952525 -0.003799897 0.003280371 0.001882725 0.002287140 -0.000344296 0.001473257 0.001913896 -0.001417648 -0.005440370 -0.011313645 0.003380580 -0.004537855 -0.000053425 -0.001877937 -0.000250078 -0.001716519 0.000610016 -0.000128955 -0.001594555 0.000630530 0.057657243 0.016212740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1888.19028410798 -1888.19032928428 -0.000045176294 -1888.19032874466 0.000000539610 -1888.19032981163 -0.000001066968 -1888.19032988121 -0.000000069574 -1888.19032990611 -0.000000024901 -1888.19032990650 -0.000000000396 -1888.19032990663 -0.000000000127 -1888.19032990655 0.000000000077 -1888.19032991 9 1.873197996177e+03 -7.003845035041e+03 1.969033775765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=186505290. IVT= 135015 IEndB= 135015 NGot= 939524096 MDV= 756783477 LenX= 756783477 LenY= 756745011 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.756122 -100.745147 -100.726744 -18.802423 -14.108619 -14.037233 -10.039458 -10.025333 -10.022660 -10.007484 -9.971154 -9.961940 -9.925751 -9.922134 -9.234809 -9.223961 -9.205589 -7.061233 -7.050485 -7.046337 -7.046134 -7.035545 -7.035108 -7.032077 -7.017162 -7.016810 -1.004134 -0.972322 -0.870720 -0.842108 -0.813332 -0.793815 -0.769390 -0.736087 -0.702369 -0.674161 -0.649549 -0.592998 -0.575556 -0.552976 -0.550204 -0.510782 -0.483543 -0.464311 -0.458913 -0.452336 -0.434674 -0.427976 -0.419528 -0.415073 -0.393577 -0.380982 -0.358138 -0.354248 -0.338687 -0.331680 -0.325244 -0.319813 -0.316213 -0.313296 -0.308482 -0.298671 -0.288761 -0.273326 -0.267962 -0.251960 -0.245494 -0.244339 -0.223178 -0.067985 -0.062054 -0.059079 -0.029673 -0.015969 -0.012618 0.028323 0.035422 0.038104 0.041907 0.071372 0.074679 0.080387 0.095089 0.108485 0.114883 0.119478 0.135331 0.145421 0.156918 0.159068 0.162979 0.173601 0.181347 0.186870 0.195111 0.209185 0.217692 0.221524 0.238320 0.254398 0.258849 0.263876 0.276877 0.278622 0.297815 0.298842 0.303223 0.310149 0.327071 0.337827 0.349913 0.356309 0.364716 0.377266 0.390129 0.404037 0.411151 0.417329 0.424207 0.440891 0.446885 0.458795 0.467912 0.470813 0.493187 0.519510 0.547121 0.556242 0.584807 0.588407 0.622763 0.639680 0.645512 0.657491 0.680992 0.689282 0.697462 0.706901 0.714541 0.724004 0.744681 0.823399 0.835578 0.839461 0.853593 0.877966 0.903703 0.929758 0.951724 0.957271 0.965228 0.984630 1.014385 1.040635 1.072398 1.086081 1.098856 1.099750 1.123972 1.134689 1.153486 1.172424 1.200536 1.252427 1.371081 1.386626 1.431709 1.706875 5.836379 5.843705 5.848680 5.855129 5.865248 5.868228 5.882064 5.886625 5.895805 6.478668 8.719811 8.878208 8.897067 22.304160 22.377559 22.437794 22.478957 22.536524 22.595504 22.604780 22.639586 31.414472 31.496906 41.494519 217.612986 217.800822 217.818556 137.016839 137.016818 137.016833 29.117281 22.045138 22.046342 15.956852 15.959592 15.956815 15.956086 15.958983 15.958767 15.957932 15.957127 21.398658 21.398385 21.398399 20.478672 20.478194 20.498305 20.498917 20.498383 20.498713 20.478265 20.498366 20.498606 1.914096 2.355158 2.185283 2.553843 2.939303 2.878739 1.100341 1.208436 1.767109 2.078055 1.758440 1.570472 1.825457 1.485841 1.603580 1.774523 1.426113 1.230413 1.661171 1.528803 1.813515 1.553373 1.176401 2.190909 1.202439 1.184586 1.144969 1.850821 1.403424 1.888066 2.343709 1.306210 1.622175 1.555753 2.398781 2.243062 2.454252 2.108773 2.068859 2.205863 0.768867 0.723942 2.001806 2.801056 2.098108 1.462091 3.080268 2.089877 3.013842 1.524727 0.682654 0.276450 0.710781 2.054430 1.117064 1.553791 1.339093 1.342485 1.386283 1.287377 1.326585 1.307112 1.444449 1.304755 1.347468 1.213635 1.554228 1.458643 1.355459 1.673920 1.694745 1.555729 1.617158 1.870691 1.623944 1.714140 1.142385 1.730753 1.418685 1.749545 1.404490 1.734868 1.729627 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-0.19366 -0.05211 -1.10184 0.48016 -0.13353 0.10542 0.11080 0.23260 0.00916 -0.29071 0.10086 0.07188 -0.05357 -0.00298 0.00009 0.00120 0.00140 -0.00161 0.00054 0.00174 0.00209 0.00079 0.08273 0.00124 0.00023 -0.00065 0.00247 0.00249 0.01638 -0.01252 -0.01056 0.00310 -0.00359 -0.00435 0.00017 0.00060 0.00059 0.00032 0.00004 -0.00012 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00011 -0.00013 0.00020 0.00003 0.00001 0.00010 0.00376 0.00041 -0.00044 -0.00014 0.00001 0.00003 0.00000 0.00001 -0.00010 -0.00007 0.00003 0.00016 0.00000 -0.00002 0.00003 -0.00127 0.00004 0.00141 0.00006 0.00140 0.00052 -0.00961 -0.00699 0.00387 0.00645 -0.00877 0.01233 0.01333 -0.02599 -0.00589 -0.01081 -0.00165 0.02628 0.01933 -0.02519 0.01202 0.01334 0.04460 -0.01598 0.03575 0.06387 0.07654 0.00761 -0.04748 -0.02593 0.00791 -0.08565 -0.03576 -0.06752 0.01136 -0.00453 -0.00029 -0.00697 0.00116 0.00081 -0.04648 -0.14663 0.00157 -0.00307 0.00615 -0.03897 -0.00091 0.00540 0.00034 0.00499 0.30021 0.29262 -0.24554 0.02062 0.22603 -0.19138 -0.33095 0.46324 0.47038 -0.36210 0.24302 0.11187 0.82011 -0.88340 1.20101 -1.01305 -0.16943 -0.10529 0.70761 0.42954 0.34650 0.51538 0.41209 0.18069 -0.03422 0.04801 -0.79982 -0.15738 -0.87491 0.06375 -0.14281 0.13507 -0.00593 0.06178 0.85650 0.42262 -0.23201 0.40109 -0.46287 -0.09268 0.06487 1.09133 0.10682 0.47599 0.22340 0.41263 -0.25023 -0.27274 -0.19874 0.58579 0.05610 0.05957 -0.40381 0.12225 0.05677 0.02320 0.14513 -0.05158 -0.02409 0.03391 -0.05462 -0.01794 -0.11697 0.14828 -0.17053 0.08043 -0.41485 0.17732 -0.45999 -0.29907 0.65587 -1.18856 -0.53762 -0.67583 0.56771 -0.27343 1.02518 0.56404 -0.19201 0.22416 -0.41959 1.66625 -1.36239 0.20402 -0.56865 -0.09428 -0.17479 -0.07140 0.36167 -0.08903 -0.00924 0.04122 0.00188 0.00230 0.00473 0.00669 -0.00029 -0.00608 -0.01647 -0.00964 0.00976 -0.13966 0.00492 -0.00353 0.00895 -0.00622 -0.00449 -0.07238 0.06491 0.11494 -0.05143 0.06152 -0.01012 -0.00038 -0.00700 -0.00496 0.00080 -0.00058 0.00183 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21360 0.76862 1.20095 1.09518 1.35568 0.43016 0.32975 0.55979 0.02861 0.02261 0.02834 0.74385 1.22399 0.97517 1.00896 1.10183 0.90857 1.80012 1.79578 1.79114 0.22730 0.22742 0.22804 0.89209 0.83919 0.77763 0.89213 0.80367 0.72994 0.74386 1.22398 0.97511 1.00919 1.10557 0.89757 1.80344 1.78300 1.80054 0.22691 0.22844 0.22718 0.93588 0.67628 0.89841 0.94467 0.56769 0.89781 0.74385 1.22400 0.97500 1.00925 1.10068 0.90738 1.79858 1.78588 1.80276 0.22757 0.22834 0.22711 0.87126 0.71183 0.92594 0.87099 0.62542 0.94013 1.13241 0.85933 0.94918 0.90353 1.02326 1.10799 1.27829 0.21788 0.32637 0.42325 1.15925 0.83099 0.83471 0.67178 1.06181 0.97203 1.03984 0.24888 0.05272 0.19001 1.15980 0.83029 0.88981 0.75098 0.99222 0.88580 1.03571 0.24950 -0.12757 0.25844 1.17427 0.81422 0.72542 0.62397 0.85611 0.88505 0.92680 0.07422 0.12547 0.18244 1.17444 0.81415 0.74650 0.62256 0.84793 0.77471 0.95520 0.06475 0.08203 0.18447 1.17429 0.81427 0.72572 0.60929 0.85010 0.88790 0.92509 0.03647 0.13852 0.14732 1.17442 0.81421 0.75380 0.61557 0.74229 0.95861 0.87318 0.04918 0.20347 0.11021 1.17448 0.81414 0.72906 0.81484 0.83257 0.78544 0.95838 0.13302 0.16357 0.28032 1.17432 0.81424 0.74548 0.49234 0.91506 0.78074 0.87168 0.13776 0.01806 0.05405 1.17428 0.81444 0.76791 0.40922 0.87899 0.84177 0.84392 0.20224 -0.02588 0.18543 1.17428 0.81426 0.74164 0.58734 0.88129 0.81796 0.88251 0.15894 -0.03727 0.16614 0.51102 0.27105 0.51046 0.26738 0.51485 0.26582 0.51419 0.28247 0.51087 0.26093 0.51110 0.26375 0.51041 0.23578 0.50986 0.26364 0.51077 0.20758 0.51095 0.20946 Mulliken charges: 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 Br Cl Cl Cl O N N C C C C C C C C H H H H H H H H H H -0.033298 0.033194 0.054480 0.024032 -0.221495 -0.062025 0.075025 -0.387968 -0.266718 -0.308974 -0.294946 -0.685833 -0.003728 -0.092317 -0.187098 0.217932 0.222165 0.219323 0.203342 0.228194 0.225156 0.253809 0.226501 0.281650 0.279595 0.00000 5.23893505e-01 8.38105635e-01 1.31307946e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3316 2.1303 3.3375 4.1773 -145.1790 -122.8657 -117.7709 5.9175 -2.5585 -0.2153 -16.5738 5.7395 10.8343 5.9175 -2.5585 -0.2153 -224.8689 143.3699 32.6440 -57.4354 116.8200 52.2144 -36.1081 52.5827 10.0222 -14.9834 -9660.8548 -2005.4883 -892.7211 647.4837 439.3581 254.9750 52.1317 297.7868 44.4946 -1794.9688 -1624.0777 -481.0384 -37.1677 112.1438 99.4018 0 -1888.1903299 6.252E-9 5.103E-5 -12.3222178,4.2672014,8.0550164,4.3994868,-1.9021975,-0.1601058 C01 [X(C8H10Br1Cl3N2O1)] 0.5238935 0.8381056 1.3130795 @ -0.000005067 0.000029050 -0.000003664 -0.000006751 -0.000077721 0.000066234 -0.000009245 0.000021671 -0.000023322 -0.000044994 -0.000127556 -0.000031227 0.000019966 -0.000044902 0.000005544 0.000081018 -0.000060265 0.000008755 -0.000142396 0.000040535 0.000129412 0.000071014 0.000014293 -0.000031203 -0.000024296 0.000010933 0.000004632 -0.000058171 0.000036386 0.000022418 -0.000100361 -0.000036663 -0.000029748 0.000064567 -0.000054406 -0.000016351 -0.000069639 0.000157750 -0.000008143 0.000072160 0.000017666 -0.000030468 0.000184314 -0.000008265 -0.000069160 -0.000015547 -0.000003693 0.000001476 -0.000006851 0.000001430 0.000004182 -0.000001397 0.000009129 0.000011743 -0.000009660 0.000001293 -0.000005706 0.000017801 -0.000000073 -0.000009928 0.000019480 0.000005791 -0.000009106 -0.000023150 0.000028923 0.000011390 0.000021437 -0.000007642 0.000001407 -0.000015572 0.000021457 0.000001932 -0.000018661 0.000024880 -0.000001100 326.3613999999999 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000184161 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H10BrCl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.3613999999999 0 1 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26016.inp" -scrdir="/scratch/" chk=000184161-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 000184161 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 79 35 35 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 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 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| 0.000285 0.000088 0.084461 0.031448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.4229402374 195 431 195 69 69 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3613999999999 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.218112 0.000000 9.653568 5.563113 0.000000 10.064805 3.631626 5.524411 0.000000 6.746025 4.073507 3.614962 6.119597 0.000000 8.416636 2.807939 2.776729 3.986687 2.446786 0.000000 9.611702 4.034559 2.767806 2.780089 4.393823 2.279748 0.000000 4.371312 5.217163 5.559392 7.300821 2.415116 4.457453 6.043353 0.000000 5.497256 3.743179 4.741524 6.007721 1.481490 3.080390 4.856142 1.530968 0.000000 2.953332 5.653846 6.883180 7.721204 3.815982 5.525229 6.940842 1.551349 2.548205 0.000000 7.951994 3.296565 3.249525 5.380945 1.442359 1.480166 3.704980 3.748513 2.462612 4.999720 0.000000 2.034342 7.181972 7.867420 9.117433 4.947472 6.867365 8.203749 2.533139 3.897241 1.530375 6.265223 0.000000 8.518707 1.778318 3.942240 2.841130 3.473614 1.416913 2.287373 5.037453 3.573667 5.778668 2.599746 7.232205 0.000000 9.113816 3.944703 1.777384 3.872421 3.273187 1.395765 1.333393 5.193565 4.030586 6.301736 2.580215 7.524652 2.227248 0.000000 9.259788 2.887114 3.899569 1.777106 4.472413 2.246126 1.392053 5.949990 4.611664 6.641669 3.690956 8.031903 1.389135 2.162484 0.000000 4.686121 5.769894 5.937838 8.142394 2.623197 4.956527 6.750565 1.106635 2.157825 2.197261 3.953153 2.783792 5.679471 5.758911 6.700325 0.000000 4.687317 5.781807 5.123604 7.373307 2.617923 4.560294 5.851792 1.106643 2.156090 2.197000 4.011908 2.775275 5.273798 5.006559 5.986314 1.780341 0.000000 5.615398 3.360396 4.602087 5.125531 2.130843 2.828602 4.198978 2.187624 1.109307 2.810869 2.784597 4.219693 3.022507 3.629729 3.866448 3.090288 2.517015 0.000000 5.627913 3.329788 5.494932 6.185550 2.128773 3.425797 5.385133 2.194827 1.111102 2.823243 2.684604 4.237576 3.681716 4.613052 4.902122 2.523928 3.094532 1.803202 0.000000 3.094750 5.421205 6.825707 7.079510 4.134138 5.418610 6.531458 2.193580 2.787565 1.106424 5.192293 2.166830 5.479740 6.087803 6.175420 3.111540 2.555453 2.593457 3.160224 0.000000 3.085116 5.423756 7.460256 7.889743 4.142515 5.765370 7.356185 2.193465 2.797023 1.106499 5.155006 2.166886 5.883309 6.727606 6.880973 2.548882 3.111327 3.162494 2.616595 1.779197 0.000000 8.757890 4.220151 2.901955 6.036063 2.031265 2.101867 4.036290 4.433106 3.360578 5.819743 1.100495 6.960293 3.386564 2.778203 4.297536 4.457642 4.563079 3.774433 3.631719 6.097936 6.025562 0.000000 8.027626 2.774640 4.280413 5.529528 2.123081 2.089678 4.345453 4.065449 2.694726 5.133334 1.107640 6.476110 2.705371 3.403963 4.006304 4.180837 4.584590 3.099146 2.438637 5.377567 5.048002 1.818049 0.000000 2.546279 7.653400 7.656486 9.218131 5.140383 7.012603 8.130957 2.841841 4.254510 2.204023 6.513737 1.101038 7.461570 7.475812 8.116906 3.199198 2.633865 4.457462 4.828454 2.530857 3.104189 7.139548 6.895156 0.000000 2.545828 7.655255 8.227007 9.863877 5.139020 7.282885 8.813197 2.834339 4.256053 2.204610 6.476675 1.101184 7.765049 8.007526 8.672025 2.634313 3.174528 4.813763 4.483217 3.105029 2.537715 7.068133 6.631807 1.807614 0.000000 C8H10BrCl3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.3613999999999 AuxInfo=1/0/N:10,8,12,9,11,15,13,14,1,4,2,3,7,6,5/CRV:6.3,7.3,8.3,13.2/rA:25BrClClClONN2CCCCCC3C3C3HHHHHHHHHH/rB:;;;;;;;s5s8;s8;s5s6;s1s10;s2s6;s3s6s7;s4s7s13;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4400163 0.0979868 0.0889573 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= 7381 NPrTT= 35043 LenC2= 6341 LenP2D= 19616. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 195 RedAO= T EigKep= 2.24D-03 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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= 184 184 184 184 184 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -1887.97533126215 -1887.83873109343 0.136600168721 -1888.09138934741 -0.252658253980 -1888.10463939064 -0.013250043235 -1888.18601737234 -0.081377981702 -1888.18987754803 -0.003860175691 -1888.19026307231 -0.000385524273 -1888.19036382463 -0.000100752321 -1888.19036767699 -0.000003852361 -1888.19036869822 -0.000001021229 -1888.19036877533 -0.000000077115 -1888.19036878255 -0.000000007220 -1888.19036878328 -0.000000000731 -1888.19036878343 -0.000000000145 -1888.19036878349 -0.000000000062 -1888.19036878 15 1.873197965167e+03 -7.003845311634e+03 1.969034037446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=186505606. IVT= 135331 IEndB= 135331 NGot= 939524096 MDV= 756783161 LenX= 756783161 LenY= 756744695 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523647 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=186378056. 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= 19110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 1.11D-14 1.28D-09 XBig12= 2.28D+02 4.48D+00. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.11D-14 1.28D-09 XBig12= 4.12D+01 1.31D+00. 75 vectors produced by pass 2 Test12= 1.11D-14 1.28D-09 XBig12= 6.88D-01 1.62D-01. 75 vectors produced by pass 3 Test12= 1.11D-14 1.28D-09 XBig12= 9.30D-04 3.35D-03. 55 vectors produced by pass 4 Test12= 1.11D-14 1.28D-09 XBig12= 4.70D-07 5.24D-05. 10 vectors produced by pass 5 Test12= 1.11D-14 1.28D-09 XBig12= 8.22D-11 1.49D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.28D-09 XBig12= 1.22D-14 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.111 -7.788 163.574 15.467 -2.257 110.383 209.013 -18.734 297.213 43.083 -9.728 199.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.100S 2017-10-14T09:25:03.000+02:00 -100.75610 -100.74515 -100.72675 -18.80243 -14.10862 -14.03723 -10.03946 -10.02533 -10.02266 -10.00748 -9.97115 -9.96194 -9.92575 -9.92213 -9.23479 -9.22396 -9.20559 -7.06122 -7.05048 -7.04632 -7.04612 -7.03554 -7.03511 -7.03208 -7.01717 -7.01681 -1.00413 -0.97232 -0.87072 -0.84210 -0.81333 -0.79382 -0.76939 -0.73609 -0.70237 -0.67416 -0.64955 -0.59300 -0.57556 -0.55297 -0.55020 -0.51078 -0.48354 -0.46431 -0.45891 -0.45233 -0.43467 -0.42798 -0.41953 -0.41507 -0.39357 -0.38098 -0.35814 -0.35424 -0.33869 -0.33168 -0.32524 -0.31981 -0.31621 -0.31329 -0.30848 -0.29867 -0.28876 -0.27333 -0.26796 -0.25196 -0.24550 -0.24434 -0.22318 -0.06798 -0.06205 -0.05908 -0.02967 -0.01597 -0.01262 0.02832 0.03543 0.03811 0.04190 0.07138 0.07468 0.08041 0.09509 0.10849 0.11489 0.11948 0.13533 0.14542 0.15691 0.15908 0.16298 0.17359 0.18134 0.18686 0.19509 0.20917 0.21769 0.22150 0.23830 0.25439 0.25881 0.26387 0.27686 0.27863 0.29780 0.29886 0.30322 0.31015 0.32708 0.33777 0.34988 0.35631 0.36472 0.37727 0.39013 0.40404 0.41117 0.41733 0.42421 0.44090 0.44688 0.45879 0.46794 0.47081 0.49320 0.51951 0.54709 0.55626 0.58483 0.58842 0.62276 0.63971 0.64553 0.65750 0.68104 0.68930 0.69746 0.70689 0.71457 0.72402 0.74467 0.82338 0.83560 0.83950 0.85361 0.87796 0.90372 0.92974 0.95172 0.95726 0.96520 0.98463 1.01439 1.04066 1.07240 1.08608 1.09886 1.09975 1.12397 1.13471 1.15348 1.17239 1.20054 1.25242 1.37107 1.38661 1.43172 1.70687 5.83638 5.84371 5.84868 5.85514 5.86523 5.86823 5.88207 5.88662 5.89580 6.47869 8.71980 8.87820 8.89707 22.30416 22.37755 22.43780 22.47896 22.53653 22.59551 22.60478 22.63959 31.41447 31.49691 41.49451 217.61299 217.80082 217.81856 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br Cl Cl Cl O N N C C C C C C C C H H H H H H H H H H -0.033272 0.033212 0.054495 0.024024 -0.221415 -0.061970 0.075042 -0.387956 -0.266873 -0.309020 -0.294938 -0.685842 -0.003753 -0.092368 -0.187104 0.217932 0.222174 0.219360 0.203367 0.228209 0.225164 0.253826 0.226447 0.281659 0.279601 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 15 Br Cl Cl Cl O N N C C C C C C C C -0.033272 0.033212 0.054495 0.024024 -0.221415 -0.061970 0.075042 0.052150 0.155853 0.144353 0.185335 -0.124581 -0.003753 -0.092368 -0.187104 0.00000 2.95373285e-01 6.99996611e-01 1.45729070e+00 1.55111455e+02 -7.78759017e+00 1.63574112e+02 1.54666104e+01 -2.25669530e+00 1.10382747e+02 -7.9214 -3.9487 -0.0016 -0.0013 0.0023 2.1591 15.3452 21.2972 37.8739 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1504 21.2530 37.6538 52.7843 60.5829 90.7895 112.5183 122.9301 144.0243 156.3952 167.4776 178.5999 198.3794 219.4096 286.5707 298.3525 350.6438 362.2342 396.0620 421.2963 507.9968 530.7770 586.9205 623.6270 633.0421 655.1054 731.9194 751.7205 788.3907 867.9344 899.4902 930.4186 1010.4389 1033.7748 1038.3795 1051.7046 1053.3371 1099.8408 1105.5765 1151.6725 1193.4553 1219.5623 1231.7758 1240.3825 1283.9763 1286.8661 1289.9941 1291.5449 1344.4140 1352.8896 1382.5881 1399.3599 1406.0718 1450.2724 1450.5156 1472.1299 1476.6071 1489.5272 1504.5630 2948.5868 2993.5560 3001.1377 3002.1239 3008.4464 3045.0889 3049.9248 3071.1668 3112.2086 3134.8364 15.2264 24.5464 2.4620 4.1530 7.7751 6.0589 1.8975 4.1614 5.6923 28.8743 6.3849 6.7773 13.1332 10.1482 10.6981 2.8100 7.3186 32.3152 3.2289 8.1111 4.5498 10.7134 8.6094 5.6340 9.0332 11.2980 7.1110 1.0732 1.1485 5.4017 1.2403 9.8240 3.8843 3.2021 1.2879 4.2112 2.7399 2.8686 10.7920 1.3044 6.1358 1.2475 1.4141 1.6234 1.1379 1.3538 1.0918 5.0413 1.4577 1.8927 1.4753 2.2867 2.0259 1.1242 1.1023 1.0732 1.0871 1.0962 11.4576 1.0561 1.0599 1.0649 1.0595 1.1040 1.1032 1.0564 1.1053 1.1003 1.1113 0.0021 0.0065 0.0021 0.0068 0.0168 0.0294 0.0142 0.0371 0.0696 0.4161 0.1055 0.1274 0.3045 0.2878 0.5176 0.1474 0.5302 2.4982 0.2984 0.8482 0.6918 1.7783 1.7474 1.2910 2.1328 2.8568 2.2444 0.3573 0.4206 2.3975 0.5913 5.0106 2.3366 2.0162 0.8182 2.7444 1.7911 2.0445 7.7720 1.0194 5.1492 1.0932 1.2641 1.4716 1.1052 1.3209 1.0705 4.9547 1.5524 2.0411 1.6615 2.6383 2.3599 1.3931 1.3665 1.3703 1.3965 1.4330 15.2814 5.4097 5.5962 5.6508 5.6264 5.8874 6.0272 5.7898 6.1423 6.2791 6.4342 0.7383 0.1857 1.0966 0.1884 0.7981 2.4836 0.9966 1.0520 1.8537 0.0624 2.2830 1.3921 0.9198 2.3725 0.9297 6.8321 5.6352 0.3125 6.7303 8.0351 3.1167 5.4875 23.3934 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