Gaussian 09 GINC-KIMIK2063 CBGUSER 000205668 EM64L-G09RevD.01 15-Nov-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 202.0069999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6897.inp" -scrdir="/scratch/" chk=000205668.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 20 21 4 6 12 5 13 14 7 8 15 16 17 9 18 10 19 11 22 11 23 1.9127 1.4918 1.0156 1.0152 1.5483 1.5359 1.1234 1.5011 1.1138 1.1073 1.4052 1.4039 1.0978 1.0942 1.0945 1.3966 1.09 1.3978 1.089 1.3969 1.0907 1.3959 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 20 2 2 2 4 4 6 3 3 3 5 5 13 4 4 7 3 3 3 15 15 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 21 21 4 6 12 6 12 12 5 13 14 13 14 14 7 8 8 15 16 17 16 17 17 9 18 18 10 19 19 11 22 22 11 23 23 9 10 10 110.8947 111.5293 106.9827 107.8838 112.9969 106.7912 111.3019 108.7892 108.9081 111.5459 108.7368 110.2541 110.0655 111.1646 104.8379 120.048 120.4958 119.4562 110.8641 112.3526 111.7382 106.9229 106.9693 107.7105 120.4945 119.873 119.6324 120.4756 120.0396 119.4847 119.0407 120.1123 120.8469 119.0571 120.0797 120.8632 119.2557 119.2685 121.4758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 21 21 21 2 2 2 6 6 6 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 22 22 8 8 23 23 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 6 12 4 6 12 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 9 18 9 18 10 19 10 19 11 22 11 22 11 23 11 23 1 10 1 10 1 9 1 9 -176.8646 59.6563 -60.0644 64.0117 -59.4674 -179.188 164.6244 43.0611 -71.3577 -70.8732 167.5635 53.1447 49.1301 -72.4331 173.148 179.8221 60.2481 -60.9541 58.2513 -61.3227 177.4751 -61.6816 178.7443 57.5421 -77.4089 102.5989 43.381 -136.6112 159.0882 -20.904 179.9748 -0.1298 -0.0329 179.8625 179.9654 0.017 -0.0268 -179.9753 0.0232 179.9548 -179.8725 0.0591 0.0947 -179.8783 -179.9566 0.0704 -179.9734 0.0469 0.0955 -179.8842 179.9147 -0.1056 -0.1125 179.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 138 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 23 23 23 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= 4005 NPrTT= 19755 LenC2= 3863 LenP2D= 13603. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 8.45D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00357 0.00439 0.00678 0.01512 0.01899 0.02049 0.02074 0.02086 0.02108 0.02130 0.02132 0.02134 0.02138 0.03781 0.03990 0.04877 0.05364 0.05410 0.05619 0.06015 0.09620 0.13041 0.15388 0.15836 0.16000 0.16000 0.16000 0.16002 0.16010 0.16207 0.16352 0.16847 0.18293 0.18623 0.21955 0.22004 0.22716 0.24653 0.25002 0.25015 0.28038 0.29092 0.31325 0.31680 0.32089 0.32871 0.33707 0.34000 0.34316 0.34432 0.34738 0.34778 0.34887 0.35282 0.41651 0.41730 0.44004 0.45129 0.45139 0.46196 0.47118 0.48070 RFO step: Lambda=-1.22170833D-07. 1 2 3 0.00130680 0.00000109 0.00000000 0.00000091 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.72022 2.80646 1.94074 1.94334 2.94537 2.93021 2.09461 2.87134 2.08948 2.09611 2.68285 2.67924 2.08881 2.09379 2.09014 2.66972 2.07270 2.67278 2.07211 2.66470 2.06712 2.66200 2.06690 1.97615 1.96581 1.93081 1.88131 1.98939 1.86093 1.95743 1.87551 1.89371 1.98808 1.85729 1.89130 1.93146 1.92090 1.87005 2.10074 2.12275 2.05958 1.95148 1.92684 1.92807 1.88601 1.88562 1.88376 2.12081 2.08626 2.07608 2.12096 2.08661 2.07561 2.07327 2.10567 2.10423 2.07317 2.10505 2.10497 2.08254 2.08208 2.11856 -2.98719 1.11114 -0.97783 1.08886 -1.09600 3.09822 2.98174 0.84877 -1.15726 -1.09766 3.05255 1.04653 0.98203 -1.15094 3.12622 -3.10428 1.07861 -1.00364 1.03507 -1.06523 3.13571 -1.03391 -3.13420 1.06673 -1.31630 1.80851 0.77529 -2.38308 2.83895 -0.31942 3.12092 -0.03013 -0.00449 3.12765 -3.12169 0.02238 0.00350 -3.13561 0.00125 3.13710 -3.13094 0.00491 0.00069 -3.13877 3.13982 0.00036 3.14019 0.00316 0.00434 -3.13270 -3.14114 -0.00411 -0.00169 3.13535 -0.00006 -0.00005 -0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00005 0.00002 0.00001 0.00002 0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00006 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00025 -0.00008 -0.00008 0.00004 0.00001 0.00000 0.00001 0.00007 0.00002 0.00002 0.00007 0.00006 -0.00002 -0.00001 0.00005 -0.00002 0.00007 -0.00002 0.00009 0.00002 0.00009 0.00003 0.00029 0.00036 0.00037 0.00029 0.00002 0.00005 -0.00031 0.00007 -0.00011 -0.00010 0.00009 0.00011 0.00006 0.00013 -0.00031 -0.00003 -0.00002 0.00006 -0.00007 0.00018 0.00007 -0.00012 -0.00008 0.00001 -0.00007 -0.00003 0.00010 -0.00006 -0.00002 0.00008 0.00013 -0.00010 -0.00004 0.00011 -0.00007 -0.00003 0.00007 0.00009 -0.00016 0.00073 0.00089 0.00098 -0.00033 -0.00017 -0.00008 -0.00118 -0.00126 -0.00100 -0.00115 -0.00123 -0.00097 -0.00142 -0.00150 -0.00124 -0.00086 -0.00078 -0.00096 -0.00102 -0.00095 -0.00113 -0.00085 -0.00077 -0.00095 0.00022 0.00030 0.00031 0.00039 0.00005 0.00014 0.00014 0.00020 0.00006 0.00012 -0.00013 -0.00013 -0.00005 -0.00005 -0.00001 -0.00002 -0.00006 -0.00008 -0.00001 0.00006 -0.00001 0.00006 -0.00006 -0.00006 -0.00005 -0.00005 0.00007 0.00007 0.00000 0.00000 -0.00050 -0.00014 -0.00005 -0.00005 -0.00004 0.00020 -0.00009 0.00012 0.00003 0.00000 0.00001 -0.00001 0.00011 0.00000 0.00006 -0.00009 -0.00002 -0.00009 -0.00001 -0.00005 0.00006 -0.00004 0.00006 0.00011 0.00015 0.00010 0.00044 0.00006 -0.00009 -0.00008 -0.00020 -0.00014 0.00013 0.00000 0.00020 -0.00027 -0.00010 0.00006 -0.00003 0.00006 -0.00002 0.00002 -0.00027 0.00036 0.00006 -0.00020 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00005 -0.00004 -0.00002 0.00006 -0.00005 -0.00001 0.00002 0.00005 -0.00007 0.00112 0.00085 0.00106 0.00077 0.00050 0.00071 -0.00020 0.00007 -0.00010 0.00015 0.00041 0.00024 -0.00021 0.00006 -0.00011 0.00004 0.00013 0.00005 -0.00053 -0.00044 -0.00052 -0.00014 -0.00005 -0.00013 0.00098 0.00115 0.00086 0.00104 0.00071 0.00088 0.00006 0.00013 -0.00011 -0.00004 -0.00007 -0.00007 0.00010 0.00010 0.00005 0.00005 -0.00001 -0.00001 -0.00004 -0.00013 -0.00004 -0.00013 -0.00006 0.00002 -0.00006 0.00001 0.00005 -0.00002 0.00014 0.00007 -0.00038 -0.00039 -0.00013 -0.00013 0.00000 0.00021 -0.00009 0.00013 0.00011 0.00002 0.00003 0.00006 0.00017 -0.00002 0.00004 -0.00004 -0.00004 -0.00002 -0.00003 0.00004 0.00008 0.00005 0.00008 0.00040 0.00051 0.00047 0.00074 0.00008 -0.00004 -0.00039 -0.00013 -0.00025 0.00002 0.00009 0.00030 -0.00021 0.00003 -0.00024 -0.00006 0.00004 0.00003 -0.00005 -0.00008 0.00043 -0.00006 -0.00028 0.00003 -0.00008 -0.00003 0.00011 -0.00008 -0.00002 0.00010 0.00019 -0.00014 -0.00005 0.00017 -0.00012 -0.00004 0.00009 0.00014 -0.00023 0.00185 0.00174 0.00204 0.00045 0.00033 0.00063 -0.00138 -0.00119 -0.00110 -0.00101 -0.00082 -0.00072 -0.00163 -0.00144 -0.00135 -0.00081 -0.00065 -0.00091 -0.00155 -0.00138 -0.00164 -0.00099 -0.00082 -0.00108 0.00119 0.00145 0.00117 0.00143 0.00076 0.00102 0.00020 0.00032 -0.00004 0.00008 -0.00021 -0.00020 0.00005 0.00005 0.00004 0.00004 -0.00008 -0.00008 -0.00005 -0.00007 -0.00005 -0.00007 -0.00012 -0.00004 -0.00011 -0.00004 0.00012 0.00005 0.00014 0.00007 3.71984 2.80607 1.94060 1.94321 2.94536 2.93042 2.09451 2.87147 2.08959 2.09613 2.68289 2.67930 2.08898 2.09376 2.09019 2.66967 2.07266 2.67276 2.07208 2.66474 2.06721 2.66205 2.06698 1.97655 1.96632 1.93128 1.88204 1.98947 1.86089 1.95704 1.87538 1.89346 1.98811 1.85738 1.89161 1.93125 1.92093 1.86981 2.10067 2.12278 2.05962 1.95143 1.92676 1.92850 1.88595 1.88534 1.88379 2.12073 2.08623 2.07619 2.12088 2.08659 2.07571 2.07346 2.10553 2.10418 2.07334 2.10492 2.10492 2.08263 2.08222 2.11833 -2.98534 1.11288 -0.97579 1.08931 -1.09566 3.09885 2.98036 0.84758 -1.15835 -1.09867 3.05174 1.04580 0.98040 -1.15238 3.12487 -3.10509 1.07797 -1.00454 1.03351 -1.06661 3.13406 -1.03490 -3.13503 1.06565 -1.31511 1.80997 0.77647 -2.38164 2.83971 -0.31840 3.12113 -0.02980 -0.00454 3.12772 -3.12190 0.02218 0.00355 -3.13556 0.00129 3.13714 -3.13102 0.00483 0.00064 -3.13884 3.13977 0.00029 3.14007 0.00311 0.00423 -3.13273 -3.14102 -0.00406 -0.00154 3.13542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000020 0.006158 0.001307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.353380e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 3 20 21 4 6 12 5 13 14 7 8 15 16 17 9 18 10 19 11 22 11 23 1.9687 1.4851 1.027 1.0284 1.5586 1.5506 1.1084 1.5194 1.1057 1.1092 1.4197 1.4178 1.1053 1.108 1.1061 1.4128 1.0968 1.4144 1.0965 1.4101 1.0939 1.4087 1.0938 -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 = 0.0001|-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 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 3 3 20 2 2 2 4 4 6 3 3 3 5 5 13 4 4 7 3 3 3 15 15 16 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 20 21 21 4 6 12 6 12 12 5 13 14 13 14 14 7 8 8 15 16 17 16 17 17 9 18 18 10 19 19 11 22 22 11 23 23 9 10 10 113.2249 112.6326 110.6275 107.7908 113.9837 106.6234 112.1524 107.4591 108.5016 113.9089 106.4146 108.3638 110.6647 110.0596 107.1461 120.3634 121.6245 118.0055 111.8116 110.3997 110.4703 108.0603 108.038 107.9315 121.5134 119.534 118.9505 121.5222 119.554 118.9237 118.7898 120.6458 120.5636 118.7839 120.6103 120.6057 119.3207 119.2943 121.3845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 20 21 21 21 2 2 2 6 6 6 12 12 12 2 2 2 4 4 4 12 12 12 3 3 13 13 14 14 4 4 8 8 4 4 7 7 5 5 18 18 5 5 19 19 7 7 22 22 8 8 23 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 6 12 4 6 12 5 13 14 5 13 14 5 13 14 15 16 17 15 16 17 15 16 17 7 8 7 8 7 8 9 18 9 18 10 19 10 19 11 22 11 22 11 23 11 23 1 10 1 10 1 9 1 -171.1534 63.6635 -56.0256 62.3872 -62.7959 177.5151 170.841 48.6309 -66.3059 -62.8914 174.8985 59.9617 56.2662 -65.9439 179.1193 -177.862 61.8001 -57.5041 59.3049 -61.0331 179.6628 -59.2386 -179.5766 61.1193 -75.4185 103.6202 44.421 -136.5402 162.66 -18.3012 178.8156 -1.7262 -0.2573 179.2009 -178.8598 1.2823 0.2008 -179.6571 0.0716 179.7426 -179.3897 0.2813 0.0395 -179.8381 179.8983 0.0206 179.9198 0.181 0.2485 -179.4903 -179.9743 -0.2354 -0.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0069999999999 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21239 0.78774 0.96410 1.36894 1.34036 0.18566 0.53579 0.53426 0.00984 0.02821 0.02168 1.15941 0.83100 0.84561 0.77986 0.90617 1.17886 0.97336 0.16304 0.50998 0.17944 1.17443 0.81418 0.73435 0.54869 0.79439 0.87827 0.88814 0.03639 0.12347 0.14678 1.17425 0.81412 0.72211 0.69036 0.86832 0.93880 0.87924 0.09465 0.25483 0.13634 1.17438 0.81396 0.75805 0.37385 0.90929 0.90068 0.78530 -0.14018 -0.20262 0.11490 1.17424 0.81429 0.72775 0.67343 0.92877 0.87729 0.91634 0.25588 0.13628 0.20921 1.17436 0.81401 0.75326 0.53717 0.91455 0.92068 0.79459 0.08191 0.19012 0.21456 1.17437 0.81401 0.75416 0.53342 0.91497 0.91515 0.79783 0.10236 0.16714 0.24679 1.17436 0.81405 0.75491 0.50924 0.92118 0.90747 0.80133 0.00626 0.08364 0.21407 1.17436 0.81405 0.75495 0.50636 0.91931 0.91618 0.79446 0.00404 0.12809 0.17503 1.17446 0.81401 0.74748 0.65799 0.77612 0.93962 0.84538 -0.03352 0.07826 0.23166 0.51307 0.25515 0.50633 0.25327 0.51398 0.28419 0.51319 0.24584 0.51437 0.27953 0.51526 0.26559 0.51747 0.23088 0.51873 0.23343 0.51186 0.22821 0.51122 0.23767 0.51470 0.23595 0.51488 0.23610 -2.6961 1.1965 -0.1734 2.9547 -77.9018 -74.0242 -75.9861 -5.8729 1.7631 4.1611 -1.9311 1.9465 -0.0154 -5.8729 1.7631 4.1611 -150.6003 -0.3121 17.3815 -14.5632 21.2966 -3.6399 -44.7250 -0.8521 7.0429 -0.5162 -3397.0482 -423.7640 -274.0129 -128.9075 65.7662 -70.2972 13.7682 42.8069 -3.6988 -706.8561 -614.2638 -114.5341 27.8323 11.6024 -15.7454 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.0069999999999 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.497875 0.000000 7.079546 1.485116 0.000000 6.321911 2.459547 1.558621 0.000000 4.802700 3.836017 2.580239 1.519446 0.000000 7.050635 2.545981 1.550600 2.579975 3.128364 0.000000 4.249666 4.538101 3.298757 2.550508 1.419704 4.003755 0.000000 4.249887 4.831885 3.560382 2.564767 1.417794 3.566935 2.432280 0.000000 2.929638 5.898969 4.578337 3.858675 2.471472 5.009331 1.412754 2.824283 0.000000 2.928100 6.131807 4.773855 3.869476 2.471325 4.665602 2.824308 1.414375 2.457974 0.000000 1.968656 6.562252 5.169404 4.353283 2.834044 5.269083 2.429619 2.429714 1.410098 1.408670 0.000000 6.866490 2.091891 1.108419 2.166689 2.775098 2.173420 2.988162 3.936206 4.219198 4.944692 5.039448 0.000000 6.794207 2.558713 2.150789 1.105706 2.171885 3.500376 2.768254 3.373387 4.140482 4.572605 4.857404 2.486897 0.000000 6.794318 2.736744 2.179219 1.109214 2.166851 2.805530 3.445914 2.672404 4.626589 4.078366 4.856625 3.077761 1.782158 0.000000 6.111225 3.500903 2.213552 2.849918 2.816340 1.105349 3.577319 3.008301 4.332582 3.872660 4.439213 2.530752 3.859984 3.178868 0.000000 7.490930 2.835819 2.197657 2.843147 3.517594 1.107984 4.649922 3.669742 5.642143 4.859003 5.709886 3.099017 3.803267 2.615626 1.791309 0.000000 7.820904 2.803788 2.197113 3.539142 4.128383 1.106057 4.821429 4.615807 5.790937 5.620863 6.123374 2.523227 4.329588 3.815531 1.789496 1.790419 0.000000 5.097177 4.290431 3.263975 2.751853 2.180313 4.269358 1.096825 3.429722 2.167724 3.921051 3.420426 2.699398 2.618820 3.793787 4.043749 5.028592 4.945496 0.000000 5.096557 4.828432 3.720574 2.776369 2.178556 3.506022 3.429902 1.096515 3.920752 2.168629 3.419831 4.357241 3.675573 2.440386 3.102589 3.271505 4.576941 4.341993 0.000000 9.138736 1.026994 2.112626 3.385361 4.645891 2.839682 5.217577 5.640202 6.535979 6.883251 7.248926 2.402118 3.495470 3.715210 3.834358 3.236252 2.682259 4.882307 5.657637 0.000000 8.917157 1.028370 2.106787 2.711728 4.174471 2.825659 5.106230 4.968618 6.453682 6.345795 6.963067 2.978975 2.878731 2.555680 3.838373 2.699811 3.171422 4.998825 4.744602 1.690086 0.000000 3.031015 6.599335 5.337205 4.733273 3.462044 5.849027 2.183547 3.918141 1.093873 3.447937 2.180276 4.797466 4.864659 5.587541 5.182770 6.577980 6.527817 2.501330 5.014596 7.160636 7.248039 0.000000 3.029720 6.963442 5.630748 4.747982 3.461245 5.320142 3.918057 2.184534 3.448344 1.093755 2.179338 5.896232 5.506647 4.771408 4.490295 5.356615 6.256998 5.014779 2.501701 7.713479 7.076067 4.350431 0.000000 2.7783721 0.2605029 0.2543637 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4005 NPrTT= 19755 LenC2= 3854 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 9.21D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -417.485195703258 -417.551565436741 -0.066369733483 -417.712577866038 -0.161012429297 -417.710856012298 0.001721853740 -417.717023313955 -0.006167301657 -417.717530882156 -0.000507568202 -417.717543657044 -0.000012774887 -417.717544554384 -0.000000897340 -417.717544581549 -0.000000027165 -417.717544595092 -0.000000013543 -417.717544597090 -0.000000001999 -417.717544597146 -0.000000000056 -417.717544597144 0.000000000001 -417.717544597 13 4.070589772956e+02 -2.073431229745e+03 6.943190453791e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473341. IVT= 74891 IEndB= 74891 NGot= 402653184 MDV= 360437504 LenX= 360437504 LenY= 360418838 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.06070816e+00 4.70741456e-01 -6.82229994e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.019587824 0.001919998 -0.004154577 0.007813821 -0.004611505 -0.003950494 -0.007146221 -0.007431127 0.000610347 -0.004687596 -0.010135562 0.004923684 -0.007470853 0.001220797 0.007816698 0.007539865 0.001516325 -0.005193609 -0.002909375 -0.002550258 -0.000990103 -0.001270765 0.001656553 0.000857164 0.004336310 -0.009336821 -0.005284648 0.004831264 0.010529730 0.002372956 -0.001659489 0.000131621 0.000420676 -0.002932783 0.004794514 0.007996427 -0.000945735 0.002299876 -0.005852097 -0.000762773 0.003359401 -0.002147405 0.005299242 0.002037779 -0.001716279 -0.004483424 0.002856334 0.007499853 -0.004862951 -0.000875601 -0.006055471 -0.001990454 -0.003674552 -0.000257516 -0.002445715 0.003086730 0.002348595 -0.006878683 -0.003627410 -0.011822443 -0.003329283 0.006437849 0.013317133 0.002170359 -0.001266032 -0.000860834 0.002197415 0.001661361 0.000121942 0.019587824 0.005486460 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.722656425449 -417.722675091750 -0.000018666301 -417.722674855652 0.000000236098 -417.722675196676 -0.000000341025 -417.722675222049 -0.000000025373 -417.722675224831 -0.000000002782 -417.722675224849 -0.000000000018 -417.722675224869 -0.000000000019 -417.722675224858 0.000000000011 -417.722675225 9 4.066394468985e+02 -2.061104928778e+03 6.884213486279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=43473341. IVT= 74891 IEndB= 74891 NGot= 402653184 MDV= 360437504 LenX= 360437504 LenY= 360418838 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= 9180 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 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 -13.973948 -9.962168 -9.934658 -9.923273 -9.921334 -9.921277 -9.916343 -9.915950 -9.900404 -9.883767 -0.808424 -0.798317 -0.750799 -0.701645 -0.688768 -0.657494 -0.615201 -0.562901 -0.542939 -0.518661 -0.465776 -0.436377 -0.427588 -0.415275 -0.405211 -0.389158 -0.379651 -0.366748 -0.355209 -0.343049 -0.335019 -0.316610 -0.309196 -0.305589 -0.293732 -0.268772 -0.252572 -0.238257 -0.214025 -0.179623 -0.050569 -0.046902 -0.045238 0.044996 0.052064 0.057669 0.062438 0.082369 0.098918 0.108400 0.109649 0.114524 0.133927 0.144456 0.146578 0.155980 0.160908 0.165729 0.171680 0.182358 0.193919 0.199465 0.214326 0.218939 0.234412 0.263179 0.275702 0.285375 0.292518 0.299449 0.310281 0.326516 0.327763 0.341621 0.347009 0.351193 0.360263 0.375687 0.386458 0.394846 0.408825 0.413805 0.420609 0.424505 0.433361 0.439449 0.453674 0.462770 0.480619 0.507811 0.516159 0.525992 0.537198 0.567117 0.596563 0.615650 0.631207 0.655005 0.693073 0.720461 0.749803 0.751328 0.781000 0.882824 0.899881 0.926409 0.932170 0.946067 0.967610 0.977705 1.011999 1.033944 1.043192 1.073357 1.111472 1.124762 1.143706 1.166469 1.197296 1.271044 1.339128 1.353771 1.432161 1.457545 7.433007 22.302414 22.495831 22.545602 22.559913 22.620583 22.645689 22.671913 22.685817 22.769754 31.472851 22.049582 15.957493 15.961352 15.955784 15.954680 15.955167 15.954777 15.954796 15.956214 15.956701 1.651359 1.424093 0.976918 1.348617 1.609844 1.529306 1.444889 1.428614 1.479300 1.318601 1.044779 1.205291 1.280240 1.255247 1.217335 1.177855 1.150116 1.137395 1.194364 0.957959 1.183494 1.279815 1.281963 1.308835 1.193166 0.886458 0.756199 1.139648 1.126344 1.675134 1.376166 1.456349 1.420980 0.285791 0.332740 0.483122 1.055000 1.464010 1.116283 1.209182 1.058877 1.127657 1.245853 1.111300 1.283780 1.234341 1.152183 1.160355 1.252892 1.332802 1.228310 1.198452 1.145723 1.231791 1.401263 1.220051 1.157504 1.447471 1.337625 1.387620 1.435433 1.338863 1.385372 1.555789 1.551495 1.438728 1.696136 1.641802 1.776950 2.223050 2.224373 2.023751 1.594442 1.568943 1.956806 2.104652 2.289538 1.145927 1.718222 1.713894 1.982921 1.926291 2.022347 2.339344 2.547139 2.826278 2.307835 1.955605 1.792135 2.165578 2.004277 2.320732 2.356013 3.043902 2.852500 2.956059 2.963902 3.052884 3.210823 2.813644 2.915749 2.939742 2.791149 2.841065 2.643574 2.602200 2.590317 2.627369 2.742854 2.753368 2.979628 2.718307 3.140947 2.931855 3.343843 57.404673 57.410926 57.406818 57.407961 57.396625 57.384760 57.383549 57.396467 57.382617 80.073188 4.066394468985D+02 PT695.900S 2017-11-15T18:05:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br N C C C C C C C C C H H H H H H H H H H H H 0.011029 -0.526718 -0.139102 -0.573020 0.512381 -0.713488 -0.395206 -0.420200 -0.186519 -0.186819 -0.231447 0.231781 0.240400 0.201825 0.240969 0.206094 0.219152 0.251650 0.247836 0.259931 0.251109 0.249347 0.249016 0.00000 -9.92128 -9.91634 -9.91595 -9.90040 -9.88377 -0.80842 -0.79832 -0.75080 -0.70165 -0.68877 -0.65749 -0.61520 -0.56290 -0.54294 -0.51866 -0.46578 -0.43638 -0.42759 -0.41527 -0.40521 -0.38916 -0.37965 -0.36675 -0.35521 -0.34305 -0.33502 -0.31661 -0.30920 -0.30559 -0.29373 -0.26877 -0.25257 -0.23826 -0.21403 -0.17962 -0.05057 -0.04690 -0.04524 0.04500 0.05206 0.05767 0.06244 0.08237 0.09892 0.10840 0.10965 0.11452 0.13393 0.14446 0.14658 0.15598 0.16091 0.16573 0.17168 0.18236 0.19392 0.19947 0.21433 0.21894 0.23441 0.26318 0.27570 0.28537 0.29252 0.29945 0.31028 0.32652 0.32776 0.34162 0.34701 0.35119 0.36026 0.37569 0.38646 0.39485 0.40882 0.41381 0.42061 0.42451 0.43336 0.43945 0.45367 0.46277 0.48062 0.50781 0.51616 0.52599 0.53720 0.56712 0.59656 0.61565 0.63121 0.65501 0.69307 0.72046 0.74980 0.75133 0.78100 0.88282 0.89988 0.92641 0.93217 0.94607 0.96761 0.97770 1.01200 1.03394 1.04319 1.07336 1.11147 1.12476 1.14371 1.16647 1.19730 1.27104 1.33913 1.35377 1.43216 1.45755 7.43301 22.30241 22.49583 22.54560 22.55991 22.62058 22.64569 22.67191 22.68582 22.76975 31.47285 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 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 -13.97395 -9.96217 -9.93466 -9.92327 -9.92133 -9.92128 -9.91634 -9.91595 -9.90040 -9.88377 -0.80842 -0.79832 -0.75080 -0.70165 -0.68877 -0.65749 -0.61520 -0.56290 -0.54294 -0.51866 -0.46578 -0.43638 -0.42759 -0.41527 -0.40521 -0.38916 -0.37965 -0.36675 -0.35521 -0.34305 -0.33502 -0.31661 -0.30920 -0.30559 -0.29373 -0.26877 -0.25257 -0.23826 -0.21403 -0.17962 -0.05057 -0.04690 -0.04524 0.04500 0.05206 0.05767 0.06244 0.08237 0.09892 0.10840 0.10965 0.11452 0.13393 0.14446 0.14658 0.15598 0.16091 0.16573 0.17168 0.18236 0.19392 0.19947 0.21433 0.21894 0.23441 0.26318 0.27570 0.28537 0.29252 0.29945 0.31028 0.32652 0.32776 0.34162 0.34701 0.35119 0.36026 0.37569 0.38646 0.39485 0.40882 0.41381 0.42061 0.42451 0.43336 0.43945 0.45367 0.46277 0.48062 0.50781 0.51616 0.52599 0.53720 0.56712 0.59656 0.61565 0.63121 0.65501 0.69307 0.72046 0.74980 0.75133 0.78100 0.88282 0.89988 0.92641 0.93217 0.94607 0.96761 0.97770 1.01200 1.03394 1.04319 1.07336 1.11147 1.12476 1.14371 1.16647 1.19730 1.27104 1.33913 1.35377 1.43216 1.45755 7.43301 22.30241 22.49583 22.54560 22.55991 22.62058 22.64569 22.67191 22.68582 22.76975 31.47285 -0.00002 0.00023 -0.00003 -0.00019 -0.00011 -0.00015 -0.00018 -0.00019 -0.00012 -0.00004 0.05472 0.18939 0.43585 0.28095 -0.00313 -0.16381 -0.12948 0.01451 0.09564 -0.02489 0.09071 -0.09311 0.01838 0.04670 0.02369 0.00128 0.00525 -0.04756 0.06712 0.00150 0.02349 -0.00655 0.01505 -0.01291 0.00207 0.00023 -0.00003 0.00003 -0.00008 -0.00054 0.00718 -0.04236 -0.18970 -0.00012 0.00020 0.00407 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21384 0.78223 0.95581 1.36416 1.34026 0.19907 0.54325 0.54180 0.00994 0.02846 0.02290 1.15936 0.83112 0.83744 0.77080 0.90502 1.17765 0.98199 0.17077 0.50139 0.21132 1.17443 0.81419 0.73443 0.54287 0.78700 0.88795 0.88450 0.02757 0.13304 0.13809 1.17427 0.81413 0.72268 0.68878 0.85767 0.93990 0.87856 0.08942 0.25781 0.14216 1.17442 0.81400 0.75695 0.39817 0.90179 0.88755 0.78506 -0.13581 -0.19497 0.10248 1.17428 0.81431 0.72663 0.68297 0.92303 0.87127 0.90637 0.24975 0.14020 0.20106 1.17439 0.81403 0.75280 0.55428 0.90510 0.91154 0.79437 0.08048 0.18965 0.21174 1.17440 0.81404 0.75370 0.55101 0.90562 0.90322 0.80004 0.10168 0.15993 0.24802 1.17439 0.81408 0.75519 0.52290 0.91238 0.89752 0.80411 0.00597 0.08821 0.21524 1.17439 0.81408 0.75531 0.51966 0.90967 0.90831 0.79590 0.00075 0.13627 0.17336 1.17454 0.81402 0.74888 0.66523 0.75253 0.92673 0.84087 -0.00052 0.07082 0.21990 0.51891 0.25637 0.50900 0.24861 0.51309 0.29241 0.50962 0.25557 0.50938 0.29336 0.51086 0.27714 0.51476 0.24214 0.51534 0.24491 0.50343 0.22915 0.50279 0.24154 0.51266 0.23902 0.51270 0.23893 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 Br N C C C C C C C C C H H H H H H H H H H H H -0.001708 -0.546847 -0.124094 -0.565379 0.510363 -0.689872 -0.388393 -0.411658 -0.190004 -0.187705 -0.212995 0.224719 0.242390 0.194501 0.234810 0.197259 0.211999 0.243101 0.239748 0.267425 0.255664 0.248314 0.248364 0.00000 -1.14916273e+00 3.51713385e-01 -7.51648119e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9209 0.8940 -0.1910 3.0606 -78.1514 -73.7958 -76.2567 -5.0257 1.9939 5.0523 -2.0834 2.2721 -0.1887 -5.0257 1.9939 5.0523 -161.0020 -6.4943 16.4747 -18.5805 16.5007 -5.4512 -45.5517 -1.8442 6.5788 -1.6165 -3514.2624 -413.5490 -294.5958 -138.0835 73.6076 -82.3693 16.1690 41.9995 -2.5544 -718.0610 -639.2770 -114.8292 37.3706 13.7292 -22.9263 0 -417.7226752 5.161E-9 4.116E-5 -1.5489463,1.6892768,-0.1403305,-3.7365208,1.4824373,3.7562471 C01 [X(C9H12Br1N1)] -1.1491627 0.3517134 -0.0751648 @ -0.000060184 -0.000008585 0.000025719 0.000024079 0.000042939 -0.000064749 -0.000055253 -0.000125278 0.000097740 -0.000044096 0.000059543 -0.000082897 0.000031175 -0.000002326 -0.000009070 -0.000051368 -0.000002911 0.000027192 0.000024484 -0.000053510 -0.000027251 0.000024795 0.000049633 0.000031856 -0.000070604 0.000049127 0.000040344 -0.000067341 -0.000062304 0.000004659 0.000149239 0.000018726 -0.000027814 -0.000009582 0.000032245 0.000009586 0.000009036 -0.000022512 0.000018988 0.000012580 -0.000009083 0.000017307 0.000046818 0.000020035 -0.000024892 -0.000001518 -0.000005565 0.000009156 0.000020090 0.000038566 -0.000035482 -0.000002654 0.000011565 -0.000005557 -0.000004118 -0.000011745 0.000006007 0.000012107 -0.000012350 -0.000009443 -0.000004550 -0.000009653 -0.000005061 0.000011490 -0.000019915 -0.000013778 0.000005376 0.000023360 0.000017437 202.0069999999999 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000205668 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0069999999999 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7348.inp" -scrdir="/scratch/" chk=000205668-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 000205668 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000283 0.000067 0.077375 0.031249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.883383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 548.3214440871 135 307 135 40 40 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 23 23 23 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 0 202.0069999999999 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.497875 0.000000 7.079546 1.485117 0.000000 6.321910 2.459548 1.558621 0.000000 4.802700 3.836017 2.580239 1.519446 0.000000 7.050635 2.545981 1.550599 2.579975 3.128363 0.000000 4.249666 4.538101 3.298757 2.550508 1.419705 4.003756 0.000000 4.249887 4.831885 3.560381 2.564767 1.417794 3.566935 2.432280 0.000000 2.929638 5.898970 4.578337 3.858675 2.471473 5.009331 1.412754 2.824283 0.000000 2.928100 6.131808 4.773855 3.869476 2.471325 4.665603 2.824308 1.414375 2.457974 0.000000 1.968655 6.562253 5.169404 4.353283 2.834045 5.269084 2.429620 2.429714 1.410099 1.408669 0.000000 6.866490 2.091892 1.108419 2.166689 2.775098 2.173420 2.988163 3.936206 4.219198 4.944692 5.039448 0.000000 6.794207 2.558713 2.150788 1.105706 2.171885 3.500375 2.768254 3.373387 4.140483 4.572605 4.857405 2.486896 0.000000 6.794319 2.736744 2.179219 1.109214 2.166851 2.805530 3.445915 2.672405 4.626590 4.078366 4.856625 3.077761 1.782158 0.000000 6.111225 3.500903 2.213552 2.849918 2.816340 1.105349 3.577319 3.008301 4.332582 3.872661 4.439213 2.530752 3.859984 3.178868 0.000000 7.490930 2.835820 2.197657 2.843147 3.517593 1.107985 4.649923 3.669742 5.642143 4.859003 5.709886 3.099017 3.803267 2.615626 1.791309 0.000000 7.820903 2.803788 2.197113 3.539143 4.128383 1.106057 4.821430 4.615807 5.790937 5.620864 6.123375 2.523227 4.329588 3.815531 1.789496 1.790420 0.000000 5.097177 4.290431 3.263975 2.751852 2.180313 4.269358 1.096825 3.429722 2.167723 3.921051 3.420427 2.699398 2.618820 3.793788 4.043749 5.028592 4.945496 0.000000 5.096557 4.828432 3.720573 2.776368 2.178556 3.506022 3.429902 1.096514 3.920752 2.168629 3.419831 4.357241 3.675573 2.440386 3.102589 3.271504 4.576941 4.341993 0.000000 9.138736 1.026993 2.112627 3.385362 4.645891 2.839682 5.217577 5.640202 6.535980 6.883251 7.248927 2.402118 3.495470 3.715210 3.834358 3.236253 2.682259 4.882307 5.657637 0.000000 8.917158 1.028370 2.106787 2.711728 4.174471 2.825658 5.106231 4.968618 6.453682 6.345795 6.963068 2.978976 2.878731 2.555679 3.838372 2.699812 3.171423 4.998826 4.744602 1.690086 0.000000 3.031015 6.599336 5.337205 4.733273 3.462045 5.849028 2.183547 3.918142 1.093873 3.447937 2.180277 4.797466 4.864660 5.587542 5.182770 6.577980 6.527817 2.501330 5.014596 7.160636 7.248039 0.000000 3.029720 6.963442 5.630747 4.747982 3.461245 5.320142 3.918056 2.184534 3.448344 1.093755 2.179337 5.896231 5.506647 4.771408 4.490295 5.356614 6.256997 5.014779 2.501701 7.713479 7.076066 4.350431 0.000000 C9H12BrN 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 0 202.0069999999999 AuxInfo=1/0/N:6,7,8,9,10,4,3,5,11,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:23BrNCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s3;s4;s3;s5;s5;s7;s8;s1s9s10;s3;s4;s4;s6;s6;s6;s7;s8;s2;s2;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7783721 0.2605029 0.2543637 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= 4005 NPrTT= 19755 LenC2= 3854 LenP2D= 13540. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 135 RedAO= T EigKep= 9.21D-04 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -417.503444178260 -417.564178365905 -0.060734187645 -417.717849810318 -0.153671444413 -417.715380763853 0.002469046465 -417.722086031409 -0.006705267556 -417.722640195510 -0.000554164101 -417.722653916478 -0.000013720968 -417.722654940235 -0.000001023757 -417.722654986826 -0.000000046591 -417.722655004515 -0.000000017689 -417.722655007473 -0.000000002958 -417.722655007503 -0.000000000030 -417.722655007517 -0.000000000014 -417.722655008 13 4.066394719375e+02 -2.061105034602e+03 6.884214635702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=43473565. IVT= 75115 IEndB= 75115 NGot= 402653184 MDV= 360437280 LenX= 360437280 LenY= 360418614 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=43405396. 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= 9180 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 71 vectors produced by pass 0 Test12= 5.28D-15 1.39D-09 XBig12= 2.79D+02 9.96D+00. AX will form 71 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.28D-15 1.39D-09 XBig12= 5.38D+01 1.68D+00. 69 vectors produced by pass 2 Test12= 5.28D-15 1.39D-09 XBig12= 5.24D-01 1.63D-01. 69 vectors produced by pass 3 Test12= 5.28D-15 1.39D-09 XBig12= 5.27D-04 3.18D-03. 38 vectors produced by pass 4 Test12= 5.28D-15 1.39D-09 XBig12= 6.52D-08 5.06D-05. 4 vectors produced by pass 5 Test12= 5.28D-15 1.39D-09 XBig12= 3.71D-12 3.45D-07. 1 vectors produced by pass 6 Test12= 5.28D-15 1.39D-09 XBig12= 6.04D-16 2.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.902 -3.968 100.914 -11.024 -9.754 72.215 288.325 -10.901 198.112 -30.410 -32.016 115.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT774.300S 2017-11-15T18:09:01.000+01:00 -13.97395 -9.96217 -9.93466 -9.92327 -9.92133 -9.92127 -9.91634 -9.91595 -9.90040 -9.88377 -0.80842 -0.79832 -0.75080 -0.70164 -0.68876 -0.65749 -0.61520 -0.56290 -0.54294 -0.51866 -0.46578 -0.43638 -0.42758 -0.41527 -0.40521 -0.38915 -0.37965 -0.36675 -0.35521 -0.34305 -0.33502 -0.31661 -0.30919 -0.30559 -0.29373 -0.26877 -0.25256 -0.23825 -0.21402 -0.17963 -0.05056 -0.04690 -0.04523 0.04500 0.05211 0.05770 0.06244 0.08237 0.09892 0.10840 0.10965 0.11452 0.13393 0.14445 0.14658 0.15599 0.16090 0.16573 0.17168 0.18236 0.19392 0.19947 0.21433 0.21894 0.23441 0.26318 0.27572 0.28538 0.29252 0.29946 0.31028 0.32652 0.32777 0.34163 0.34701 0.35119 0.36026 0.37570 0.38644 0.39483 0.40882 0.41379 0.42057 0.42450 0.43334 0.43945 0.45368 0.46279 0.48060 0.50781 0.51615 0.52599 0.53720 0.56712 0.59657 0.61564 0.63119 0.65494 0.69305 0.72047 0.74982 0.75132 0.78100 0.88282 0.89990 0.92642 0.93218 0.94607 0.96761 0.97770 1.01200 1.03392 1.04319 1.07335 1.11149 1.12476 1.14371 1.16649 1.19732 1.27104 1.33915 1.35377 1.43216 1.45752 7.43298 22.30242 22.49583 22.54561 22.55992 22.62058 22.64569 22.67191 22.68582 22.76976 31.47285 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 Br N C C C C C C C C C H H H H H H H H H H H H -0.001664 -0.546831 -0.124183 -0.565334 0.510468 -0.689877 -0.388467 -0.411740 -0.190011 -0.187645 -0.213070 0.224747 0.242407 0.194457 0.234815 0.197259 0.212007 0.243129 0.239778 0.267428 0.255662 0.248318 0.248345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br N C C C C C C C C C -0.001664 -0.023740 0.100564 -0.128470 0.510468 -0.045795 -0.145337 -0.171962 0.058307 0.060700 -0.213070 0.00000 1.12641730e+00 3.92388121e-01 1.65053153e-01 1.80902491e+02 -3.96772355e+00 1.00914027e+02 -1.10244938e+01 -9.75392434e+00 7.22145236e+01 -23.1402 -6.6626 -0.0005 -0.0005 -0.0004 6.5550 35.2378 46.7905 61.9250 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 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 33.1241 46.7293 61.8852 143.9173 196.7862 212.2532 237.4631 256.2268 297.7718 360.2661 367.7316 399.6685 407.5978 432.8785 510.8356 625.5554 628.6766 658.0147 713.4914 788.0816 821.3765 833.2078 845.4799 889.2619 939.1073 956.6303 970.1934 995.3579 1006.6677 1057.3804 1060.7025 1108.9370 1146.9820 1156.0363 1185.9731 1215.3302 1231.9999 1293.9002 1312.0364 1321.4444 1361.1565 1372.6965 1381.1374 1392.0448 1461.6035 1471.5797 1473.2435 1477.2346 1580.1084 1596.5832 1638.9589 2964.5423 2976.4022 2993.4535 3048.3454 3063.0821 3072.8149 3126.2729 3129.2198 3165.6902 3169.1365 3420.7603 3545.6864 3.2709 4.3047 3.9827 5.1798 2.1183 1.8838 1.1762 3.1006 3.6637 2.5451 3.2851 2.6040 2.8904 2.0527 2.8213 6.8489 4.8223 1.4949 3.8099 2.2127 3.1938 1.2552 1.8446 1.4045 1.6156 1.4004 1.3731 4.8044 1.4479 2.0170 2.4056 1.4997 1.4654 2.0340 1.1110 2.5117 1.4508 1.2794 1.5374 1.3251 1.3274 6.2526 1.2298 2.5050 1.0611 2.0399 1.1364 1.1108 7.1785 6.2314 1.0926 1.0362 1.0658 1.0806 1.0996 1.0990 1.0994 1.0897 1.0897 1.0950 1.0959 1.0448 1.0961 0.0021 0.0055 0.0090 0.0632 0.0483 0.0500 0.0391 0.1199 0.1914 0.1946 0.2617 0.2451 0.2829 0.2266 0.4338 1.5791 1.1230 0.3814 1.1427 0.8097 1.2695 0.5134 0.7769 0.6544 0.8395 0.7551 0.7615 2.8044 0.8645 1.3287 1.5946 1.0866 1.1359 1.6016 0.9207 2.1858 1.2974 1.2620 1.5593 1.3634 1.4490 6.9416 1.3821 2.8600 1.3356 2.6027 1.4532 1.4282 10.5599 9.3588 1.7292 5.3655 5.5629 5.7050 6.0201 6.0752 6.1160 6.2751 6.2868 6.4652 6.4850 7.2032 8.1186 0.2763 0.5851 0.1070 0.1170 6.8249 24.5465 8.1317 17.8720 1.7657 0.3683 34.5567 2.4502 0.0898 5.4124 26.8315 0.5282 8.6495 240.5292 2.3429 33.3933 8.3208 0.1810 35.0812 3.4239 1.6559 0.1967 0.1479 50.4872 1.1978 4.5671 30.7288 16.4814 21.7199 21.4711 1.3328 0.7406 12.4577 1.2092 3.3309 6.4524 15.2620 0.4501 18.2806 6.2486 1.5150 79.7089 7.7395 17.2465 0.5064 5.4778 33.6324 23.7671 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