Gaussian 09 GINC-KIMIK2034 CBGUSER 000180001 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 623.5524000000004 0 1 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6889.inp" -scrdir="/scratch/" chk=000180001.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 000180001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 11 13 14 15 16 8 9 10 11 12 13 14 19 17 16 20 15 15 18 18 21 22 1.8973 1.9047 1.8949 1.8994 1.8936 1.9072 1.4806 1.4053 1.4017 1.4035 1.4033 1.4004 1.3969 1.0951 1.3966 1.3962 1.093 1.4038 1.4012 1.3975 1.3989 1.0928 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 16 3 3 9 4 4 10 5 5 13 6 6 12 11 11 18 16 16 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 17 17 16 20 20 9 15 15 10 15 15 13 14 14 12 18 18 18 21 21 17 22 22 120.899 119.4382 119.6628 120.9439 119.695 119.3609 118.9937 120.6708 120.3353 119.8664 119.534 120.5978 119.5322 119.3848 121.0827 119.1387 119.8411 121.0182 120.0555 120.0332 119.9113 118.5161 120.7899 120.694 120.2459 120.2239 119.5302 119.1441 119.2755 121.5804 119.5726 120.6301 119.7971 119.2645 120.8689 119.8665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 3 3 9 9 4 4 10 10 6 6 12 12 11 11 21 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 17 2 17 16 20 16 20 3 15 3 15 4 15 4 15 18 21 18 21 6 18 6 18 5 14 5 14 5 13 5 13 17 22 17 22 16 22 16 22 -85.1 95.0647 94.8331 -85.0022 0.0292 179.8721 -179.9039 -0.0609 -179.9014 -0.386 0.0326 179.548 0.2493 -179.9181 -179.9149 -0.0823 179.8424 -0.6636 0.0045 179.4985 -0.1313 179.903 -179.9715 0.0627 -179.9887 -0.0064 0.5011 -179.5166 179.9407 0.0545 0.1078 -179.7783 -179.93 0.0475 0.5822 -179.4403 0.0002 179.9982 179.9659 -0.0361 -0.012 179.99 -179.9939 0.0081 179.9552 -0.1542 -0.0223 179.8683 -0.055 -179.9467 179.8321 -0.0596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5864 LenP2D= 19749. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 4.31D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01020 0.01727 0.01729 0.01990 0.02047 0.02052 0.02060 0.02065 0.02075 0.02091 0.02093 0.02097 0.02104 0.02110 0.02113 0.02120 0.02122 0.02131 0.02281 0.13919 0.16000 0.16002 0.16035 0.16237 0.17949 0.18272 0.18342 0.18533 0.19011 0.20525 0.22390 0.23499 0.23669 0.24862 0.24986 0.24994 0.25000 0.25000 0.25000 0.25000 0.25008 0.25835 0.30442 0.34237 0.34457 0.34479 0.34492 0.34558 0.41056 0.41701 0.42029 0.42557 0.43568 0.45158 0.45447 0.45653 0.45986 0.46065 0.47583 0.50267 RFO step: Lambda=-3.00083408D-06. 1 2 3 0.00166168 0.00000202 0.00000000 0.00000182 0.00000044 0.00000044 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 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 3.67612 3.69477 3.67050 3.68186 3.66573 3.70008 2.83289 2.68251 2.66944 2.67961 2.68264 2.68494 2.65990 2.06543 2.66518 2.66013 2.06699 2.69270 2.67846 2.66361 2.66923 2.06624 2.06618 2.14381 2.06731 2.07178 2.14605 2.07370 2.06289 2.06100 2.11555 2.10662 2.11285 2.08005 2.09025 2.09860 2.06585 2.11873 2.09793 2.07941 2.10581 2.09509 2.09366 2.09443 2.04307 2.13505 2.10507 2.10906 2.09855 2.07557 2.07930 2.08591 2.11797 2.09436 2.09816 2.09066 2.07444 2.11210 2.09664 -1.53367 1.64391 1.63413 -1.47148 0.01004 -3.12621 3.12537 -0.01088 3.12619 -0.02412 0.00969 -3.14061 0.02135 -3.11679 3.12717 -0.01097 3.11784 -0.03332 0.01050 -3.14066 0.00770 -3.13121 -3.13940 0.00488 3.13989 -0.00244 0.00706 -3.13527 -3.13384 0.00602 0.00437 -3.13895 3.13806 -0.00358 0.00618 -3.13546 0.00188 -3.13642 3.14079 0.00250 -0.00124 3.13708 3.14114 -0.00373 3.13833 -0.00115 -0.00322 3.14049 0.00283 -3.14085 -3.13704 0.00246 0.00019 0.00026 0.00013 0.00013 0.00010 0.00022 -0.00008 0.00005 0.00013 -0.00002 0.00034 -0.00001 0.00004 -0.00004 0.00007 -0.00006 -0.00005 0.00060 0.00008 0.00005 0.00007 -0.00003 -0.00003 0.00015 -0.00013 -0.00002 0.00021 -0.00011 -0.00010 -0.00007 -0.00007 0.00013 0.00000 0.00000 0.00000 -0.00005 -0.00004 0.00010 -0.00002 0.00001 0.00001 -0.00032 0.00042 -0.00010 0.00000 -0.00011 0.00011 0.00043 -0.00032 -0.00012 -0.00001 -0.00005 0.00007 -0.00004 -0.00002 0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00002 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00006 0.00006 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00003 -0.00002 -0.00001 0.00004 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 0.00002 -0.00002 0.00002 -0.00004 0.00005 0.00003 -0.00002 0.00006 -0.00004 0.00005 0.00001 0.00000 0.00002 0.00004 0.00000 0.00005 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00005 0.00007 -0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00005 0.00003 -0.00008 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 0.00006 -0.00003 -0.00003 0.00003 -0.00005 0.00002 0.00004 0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00004 -0.00002 -0.00002 0.00020 0.00010 0.00007 -0.00003 -0.00003 -0.00012 0.00010 0.00001 0.00009 0.00010 -0.00003 -0.00002 -0.00006 -0.00013 0.00004 -0.00003 0.00009 0.00011 -0.00001 0.00001 -0.00004 -0.00008 0.00006 0.00001 -0.00002 0.00003 -0.00003 0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00001 -0.00006 0.00005 -0.00002 -0.00002 0.00005 -0.00007 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00119 0.00195 0.00047 0.00081 0.00019 0.00152 -0.00069 -0.00021 0.00049 -0.00062 0.00111 -0.00054 0.00000 -0.00011 -0.00005 -0.00052 -0.00015 0.00082 -0.00002 0.00002 0.00026 -0.00013 -0.00016 0.00122 -0.00071 -0.00049 0.00141 -0.00062 -0.00081 -0.00087 -0.00009 0.00097 -0.00034 0.00033 0.00001 -0.00075 -0.00046 0.00121 -0.00031 0.00016 0.00016 -0.00091 0.00124 -0.00033 -0.00055 -0.00022 0.00077 0.00143 -0.00086 -0.00056 -0.00050 -0.00040 0.00091 -0.00050 -0.00019 0.00069 -0.00050 0.00003 0.00047 -0.00075 -0.00047 -0.00105 -0.00076 0.00273 -0.00030 0.00302 -0.00001 -0.00017 -0.00079 -0.00048 -0.00110 0.00255 0.00057 0.00227 0.00029 -0.00079 -0.00081 -0.00057 -0.00058 -0.00081 -0.00250 0.00231 0.00063 -0.00084 0.00034 -0.00022 0.00097 -0.00166 -0.00149 0.00028 0.00045 -0.00007 0.00027 -0.00006 0.00028 -0.00043 -0.00243 0.00125 -0.00076 -0.00047 0.00152 -0.00172 0.00028 0.00065 0.00028 0.00031 -0.00006 -0.00058 -0.00021 -0.00075 -0.00038 0.00117 0.00189 0.00049 0.00080 0.00021 0.00148 -0.00064 -0.00018 0.00047 -0.00056 0.00107 -0.00049 0.00001 -0.00011 -0.00002 -0.00048 -0.00015 0.00087 0.00000 0.00003 0.00025 -0.00013 -0.00015 0.00116 -0.00069 -0.00046 0.00135 -0.00060 -0.00076 -0.00080 -0.00011 0.00092 -0.00032 0.00030 0.00001 -0.00070 -0.00043 0.00114 -0.00029 0.00014 0.00015 -0.00095 0.00128 -0.00033 -0.00049 -0.00025 0.00074 0.00146 -0.00091 -0.00054 -0.00046 -0.00038 0.00084 -0.00047 -0.00018 0.00065 -0.00046 0.00001 0.00044 -0.00055 -0.00037 -0.00097 -0.00079 0.00270 -0.00042 0.00312 0.00000 -0.00008 -0.00069 -0.00051 -0.00112 0.00249 0.00044 0.00231 0.00027 -0.00071 -0.00070 -0.00058 -0.00057 -0.00085 -0.00258 0.00237 0.00065 -0.00086 0.00037 -0.00025 0.00098 -0.00169 -0.00151 0.00032 0.00050 -0.00006 0.00031 -0.00007 0.00030 -0.00042 -0.00250 0.00130 -0.00078 -0.00049 0.00158 -0.00179 0.00028 0.00065 0.00027 0.00028 -0.00010 -0.00059 -0.00021 -0.00076 -0.00039 3.67729 3.69666 3.67100 3.68266 3.66595 3.70156 2.83224 2.68234 2.66991 2.67905 2.68371 2.68445 2.65992 2.06532 2.66515 2.65965 2.06684 2.69357 2.67846 2.66364 2.66947 2.06611 2.06602 2.14497 2.06662 2.07132 2.14740 2.07311 2.06213 2.06019 2.11545 2.10754 2.11253 2.08035 2.09026 2.09790 2.06542 2.11986 2.09764 2.07955 2.10595 2.09414 2.09495 2.09410 2.04257 2.13480 2.10581 2.11052 2.09764 2.07502 2.07884 2.08553 2.11881 2.09389 2.09798 2.09131 2.07398 2.11212 2.09708 -1.53422 1.64354 1.63315 -1.47227 0.01275 -3.12663 3.12849 -0.01089 3.12610 -0.02481 0.00918 3.14145 0.02384 -3.11635 3.12949 -0.01071 3.11713 -0.03402 0.00992 -3.14123 0.00685 -3.13379 -3.13703 0.00552 3.13903 -0.00207 0.00681 -3.13429 -3.13553 0.00451 0.00469 -3.13846 3.13800 -0.00327 0.00611 -3.13516 0.00146 -3.13891 -3.14109 0.00172 -0.00173 3.13866 3.13935 -0.00345 3.13898 -0.00088 -0.00293 3.14039 0.00225 -3.14107 -3.13780 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000605 0.000118 0.007330 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.525821e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 10 11 12 12 13 14 16 17 17 18 9 11 13 14 15 16 8 9 10 11 12 13 14 19 17 16 20 15 15 18 18 21 22 1.9453 1.9552 1.9423 1.9484 1.9398 1.958 1.4991 1.4195 1.4126 1.418 1.4196 1.4208 1.4076 1.093 1.4104 1.4077 1.0938 1.4249 1.4174 1.4095 1.4125 1.0934 1.0934 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 9 7 7 11 1 1 7 7 7 14 2 2 8 8 8 16 3 3 9 4 4 10 5 5 13 6 6 12 11 11 18 16 16 17 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 13 13 14 19 19 8 17 17 16 20 20 9 15 15 10 15 15 13 14 14 12 18 18 18 21 21 17 22 22 122.8311 118.4481 118.7042 122.9597 118.8145 118.1949 118.0865 121.2122 120.7006 121.0572 119.1782 119.7627 120.2411 118.3645 121.3941 120.2023 119.1415 120.6539 120.0398 119.958 120.002 117.0591 122.3292 120.6117 120.8401 120.2383 118.9213 119.1353 119.5138 121.3509 119.998 120.2158 119.7861 118.8566 121.0147 120.1287 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 7 7 19 19 2 2 8 8 8 8 20 20 3 3 9 9 4 4 10 10 6 6 12 12 11 11 21 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 13 1 13 14 19 14 19 2 17 2 17 16 20 16 20 3 15 3 15 4 15 4 15 18 21 18 21 6 18 6 18 5 14 5 14 5 13 5 13 17 22 17 22 16 22 16 -87.8726 94.1891 93.6286 -84.3097 0.5754 -179.1188 179.0705 -0.6236 179.1173 -1.3818 0.5554 180.0563 1.2235 -178.5791 179.1739 -0.6287 178.6388 -1.9092 0.6016 -179.9464 0.4412 -179.4051 -179.8743 0.2794 179.9026 -0.1398 0.4045 -179.6379 -179.5559 0.3451 0.2503 -179.8487 179.7975 -0.2052 0.3539 -179.6489 0.1078 -179.7034 -180.0458 0.143 -0.0708 179.7415 179.9738 -0.2138 179.813 -0.0659 -0.1843 179.9369 0.1623 -179.9577 -179.7391 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623.5524000000004 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-0.16642 1.28455 -0.33580 -0.76317 -0.10826 -0.02733 -0.59489 -0.44885 -0.29077 -1.10552 -0.33237 0.41456 0.11690 -0.19646 -0.41537 0.46289 -0.28135 0.46750 1.24570 -0.32777 -0.03586 0.24951 -0.06749 -0.04331 -0.81201 0.20618 -0.43881 0.10430 0.23428 0.49526 0.04527 -0.08736 0.25855 0.16627 -0.31874 0.01415 -0.07164 2.65349 -2.60980 0.73740 0.37976 0.95026 0.27943 -0.36080 0.47568 0.25137 -0.81012 -0.45517 -0.94728 -0.12039 -1.30235 -0.32540 0.40620 0.36229 0.16220 0.33103 -0.02085 1.46990 -2.60081 -1.90904 -1.91173 -0.43499 -2.93893 0.07260 -0.99703 0.08031 -0.01039 0.02773 -0.02725 -0.05586 -0.11946 -0.07546 -0.00076 -0.06256 0.09146 0.06212 0.06171 0.00941 0.05170 -0.06347 -0.01139 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21468 0.79922 1.27174 1.03605 1.35487 0.40881 0.22996 0.52037 0.00956 0.01315 0.01519 1.21355 0.79524 1.24812 1.35662 1.06705 0.40312 0.52903 0.26054 0.01963 0.01859 0.01564 1.21546 0.79706 1.26713 1.03518 1.35403 0.41132 0.23325 0.53042 0.00169 0.00117 0.01532 1.21460 0.79615 1.29660 1.00991 1.35676 0.43852 0.21716 0.53560 0.01860 0.00781 0.01628 1.21524 0.79568 0.90828 1.39532 1.35180 0.13457 0.50564 0.52918 0.00451 0.00282 0.01466 1.21351 0.79282 1.24047 1.35727 1.07399 0.41132 0.54388 0.27364 0.02311 0.01826 0.01336 1.17430 0.81379 0.75254 0.39312 0.91259 0.91122 0.79961 -0.07586 -0.30282 0.22645 1.17430 0.81378 0.75192 0.40577 0.90816 0.80214 0.91400 -0.08131 0.22694 -0.28728 1.17440 0.81378 0.73281 0.75534 0.89488 0.83564 0.84214 0.05340 0.02157 0.26914 1.17435 0.81390 0.75304 0.53200 0.90652 0.94382 0.78016 0.05682 0.17359 0.19814 1.17443 0.81380 0.73939 0.73222 0.90538 0.82938 0.83020 0.09919 0.28114 -0.00029 1.17435 0.81391 0.75400 0.53141 0.90918 0.77738 0.94387 -0.01755 0.20294 0.19109 1.17439 0.81388 0.73438 0.68852 0.89706 0.83454 0.84803 -0.06063 -0.07010 0.24678 1.17441 0.81392 0.73943 0.67784 0.91721 0.81889 0.83753 0.03102 -0.09341 0.25970 1.17439 0.81391 0.73279 0.71639 0.80534 0.92415 0.85009 -0.03123 -0.05293 0.24796 1.17445 0.81398 0.74661 0.66172 0.90238 0.82357 0.83841 0.01883 0.27214 -0.03168 1.17437 0.81403 0.75695 0.50517 0.90932 0.76890 0.94874 -0.04251 0.21243 0.11831 1.17437 0.81406 0.75611 0.52038 0.95596 0.77076 0.89956 0.17028 0.21351 -0.08699 0.50855 0.21130 0.51055 0.21563 0.51161 0.22927 0.51185 0.22859 -1.6217 -0.5179 0.3719 1.7426 -152.3180 -157.5627 -158.9107 0.3902 -5.3172 0.3903 3.9458 -1.2989 -2.6469 0.3902 -5.3172 0.3903 -181.0758 -37.9924 10.8339 -39.7774 -7.8559 30.4201 -61.7406 -14.0897 2.4491 -0.2603 -8100.2033 -2408.2919 -1744.5556 29.6679 -306.3104 8.5204 -76.8541 -140.6710 -73.1148 -1824.5256 -1705.5691 -753.2208 -24.4649 -63.3098 10.9912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 623.5524000000004 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185126 0.000000 3.401305 6.076493 0.000000 6.711067 6.149587 5.872801 0.000000 5.863314 6.881972 3.389340 3.436349 0.000000 6.136164 6.710717 8.818150 8.430270 9.745195 0.000000 2.898190 3.247201 4.259457 4.220257 4.797853 5.416059 0.000000 3.181120 2.937016 5.482255 5.358056 6.295627 4.252422 1.499100 0.000000 1.945320 3.788407 2.924797 4.767396 4.264068 6.233408 1.419525 2.563165 0.000000 4.220926 3.867866 4.765791 2.876185 4.244396 6.049144 1.412608 2.502057 2.436533 0.000000 3.724961 1.955187 6.256325 6.162811 7.179242 4.755889 2.563390 1.417989 3.460574 3.436458 0.000000 3.809714 4.253304 6.245176 5.994216 7.074083 2.915338 2.512753 1.419591 3.450558 3.307777 2.434764 0.000000 2.944071 4.743474 1.942347 4.276120 2.937222 7.455083 2.468438 3.860636 1.420809 2.823466 4.748693 4.703997 0.000000 4.765750 4.799699 4.246741 1.948359 2.922521 7.289169 2.455244 3.808995 2.820840 1.407560 4.720219 4.588213 2.448018 0.000000 4.273754 5.190279 2.926989 2.959519 1.939822 7.930304 2.858089 4.356214 2.464496 2.453981 5.274528 5.178777 1.424916 1.417381 0.000000 4.734116 4.752742 7.513789 7.215359 8.468763 1.957998 3.811088 2.450988 4.728339 4.578811 2.797919 1.407680 6.047221 5.918349 6.561585 0.000000 4.675501 2.903774 7.529971 7.362972 8.563335 4.241164 3.856113 2.466440 4.745349 4.682394 1.410351 2.823819 6.090184 6.029431 6.645118 2.429734 0.000000 5.121153 4.235568 8.095592 7.838146 9.145698 2.922272 4.353595 2.855251 5.275703 5.160311 2.444630 2.456202 6.652679 6.548836 7.207721 1.409519 1.412493 0.000000 5.064791 4.038507 5.858766 2.943430 5.090751 5.794078 2.166909 2.684480 3.426316 1.092978 3.455021 3.303990 3.916436 2.168689 3.441214 4.385939 4.510638 4.910082 0.000000 3.990992 5.110354 6.033798 5.758330 6.731048 3.018348 2.698894 2.173459 3.474145 3.313829 3.426126 1.093803 4.539361 4.406708 4.938467 2.178997 3.917616 3.447114 3.400921 0.000000 5.383597 2.991779 8.234471 8.094302 9.304529 5.095962 4.737536 3.454159 5.557868 5.516180 2.176410 3.917216 6.865571 6.820509 7.423721 3.422791 1.093406 2.173731 5.314790 5.011014 0.000000 6.057646 5.080330 9.133958 8.849043 10.238010 3.035913 5.446922 3.948620 6.347168 6.225247 3.436006 3.448874 7.733724 7.621049 8.300463 2.184117 2.177381 1.093373 5.908607 4.353366 2.504472 0.000000 0.1478537 0.0688776 0.0624571 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 6105 NPrTT= 28741 LenC2= 5857 LenP2D= 19640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.02D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.059188516419 -539.091205910769 -0.032017394350 -539.253300148470 -0.162094237701 -539.258238937333 -0.004938788863 -539.272065732916 -0.013826795583 -539.272816276658 -0.000750543742 -539.272980781805 -0.000164505147 -539.272988906176 -0.000008124371 -539.272990021224 -0.000001115048 -539.272990124759 -0.000000103536 -539.272990134042 -0.000000009283 -539.272990136874 -0.000000002831 -539.272990137010 -0.000000000136 -539.272990137030 -0.000000000020 -539.272990137018 0.000000000013 -539.272990137 15 4.842642858878e+02 -3.242804431845e+03 1.208402836004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739240. IVT= 133830 IEndB= 133830 NGot= 939524096 MDV= 760492197 LenX= 760492197 LenY= 760454120 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.38033781e-01 -2.03768460e-01 1.46299214e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.011114849 0.015942869 0.000502985 0.008447355 0.000675344 0.017743193 0.010137368 0.017241245 -0.000415940 0.005193265 -0.019376759 -0.000697126 0.020224963 -0.000868216 -0.001467655 -0.010853548 -0.001059915 -0.016224572 -0.004041633 -0.001281804 -0.001414407 0.005577489 -0.001335086 -0.000540932 -0.000064710 -0.003799998 -0.000633390 -0.005092437 -0.005401250 -0.000647319 -0.003758798 -0.000796761 -0.002558907 0.002416233 -0.001281169 -0.005915699 -0.000004048 0.001051778 -0.000043970 -0.003184107 -0.000460348 0.000085116 0.001071783 -0.001128745 0.000015467 0.000901841 -0.000148569 0.000894901 -0.005941658 0.000632719 0.009078312 -0.010612692 0.000360533 0.002222559 0.001175193 0.001248949 -0.000118053 0.000301666 -0.000071750 -0.000090210 0.000098238 -0.000081272 0.000571363 -0.000876912 -0.000061795 -0.000345716 0.020224963 0.006518959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -539.282124952271 -539.282212770744 -0.000087818473 -539.282196612160 0.000016158584 -539.282216643146 -0.000020030986 -539.282216988269 -0.000000345123 -539.282217059765 -0.000000071497 -539.282217061850 -0.000000002085 -539.282217062123 -0.000000000273 -539.282217062144 -0.000000000021 -539.282217062152 -0.000000000008 -539.282217062 10 4.835154055098e+02 -3.210002201053e+03 1.192433927219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739240. IVT= 133830 IEndB= 133830 NGot= 939524096 MDV= 760492197 LenX= 760492197 LenY= 760454120 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= 18915 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 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 V V V V V V V V V -10.005561 -10.005285 -10.000592 -9.998848 -9.988361 -9.986303 -9.969442 -9.965166 -9.953616 -9.948331 -9.947957 -9.947613 -0.859772 -0.835935 -0.804984 -0.794944 -0.785698 -0.764668 -0.761390 -0.752295 -0.732145 -0.695688 -0.685969 -0.675546 -0.606668 -0.580672 -0.576745 -0.549292 -0.492117 -0.482891 -0.472006 -0.460221 -0.439035 -0.422640 -0.414037 -0.406372 -0.398054 -0.395661 -0.378616 -0.375811 -0.358044 -0.349924 -0.344101 -0.332673 -0.317610 -0.313973 -0.297065 -0.288031 -0.282147 -0.278508 -0.271889 -0.270766 -0.269726 -0.268391 -0.261693 -0.245655 -0.243041 -0.234979 -0.230990 -0.111659 -0.087828 -0.086154 -0.078992 -0.072134 -0.069307 -0.061660 -0.061265 -0.040425 -0.033740 0.014809 0.020375 0.025646 0.029527 0.033390 0.035603 0.040009 0.043987 0.046731 0.048630 0.053193 0.056755 0.062233 0.063024 0.071134 0.073284 0.076347 0.083341 0.087206 0.093666 0.111778 0.131102 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15.953664 15.953858 15.953143 15.953574 15.954711 15.954902 1.307979 1.334045 0.907905 0.966845 0.843947 0.667579 0.745835 0.742527 1.355595 1.474525 1.377940 1.449135 1.515551 1.448749 1.434410 1.512790 1.065445 1.267593 1.063414 1.303046 1.360826 1.201095 1.177335 1.066033 0.955322 1.043424 0.956393 1.211781 1.159015 1.345421 1.223432 0.861120 0.857898 0.909973 0.747635 0.768802 0.725858 0.763518 0.759423 0.772044 0.892617 0.778662 1.001641 0.838928 1.037586 1.044689 1.048893 1.335488 1.484134 1.473543 1.496522 1.481200 1.433966 1.457635 1.453910 1.615750 1.454817 0.277894 0.282048 0.324387 0.262291 0.469854 0.466519 0.615929 0.323469 1.085895 0.424884 0.462690 0.305239 0.590394 0.382342 0.579194 0.588599 0.383361 0.356964 0.397461 0.384431 1.164969 1.055035 1.141685 1.247822 1.164140 1.740143 1.118735 1.204398 1.095726 1.212797 1.150485 1.354995 1.252730 1.214199 1.346839 1.186300 1.265426 1.402357 1.394775 1.632564 1.407857 1.904006 1.325066 1.499939 1.472587 1.371563 1.446598 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0.32093 0.32949 0.33326 0.34006 0.34282 0.34688 0.34840 0.35026 0.35347 0.36200 0.36325 0.36565 0.36901 0.37079 0.37492 0.37788 0.38267 0.39091 0.39545 0.39876 0.40271 0.41744 0.41886 0.42705 0.43527 0.43810 0.44455 0.44751 0.45797 0.46390 0.46992 0.47400 0.48277 0.49176 0.49279 0.49671 0.50745 0.51683 0.53627 0.54402 0.55818 0.56623 0.57703 0.59002 0.63132 0.65676 0.68932 0.71648 0.72065 0.74881 0.77463 0.79225 0.83952 0.87241 0.90076 0.91726 0.92380 0.95384 0.96868 1.00580 1.01789 1.04135 1.06947 1.10998 1.13920 1.18389 1.26357 1.33638 1.39957 6.49398 7.44948 7.95131 8.18167 8.76357 9.33740 22.21980 22.37421 22.48442 22.51546 22.53491 22.58055 22.62999 22.63623 22.64080 22.64711 22.75329 22.77075 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 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|V|V|V|V|V|V|V|V|V -10.00556 -10.00529 -10.00059 -9.99885 -9.98836 -9.98630 -9.96944 -9.96517 -9.95362 -9.94833 -9.94796 -9.94761 -0.85977 -0.83593 -0.80498 -0.79494 -0.78570 -0.76467 -0.76139 -0.75229 -0.73214 -0.69569 -0.68597 -0.67555 -0.60667 -0.58067 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5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 4 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 5 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 6 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.21619 0.79439 1.26878 1.02517 1.35680 0.41945 0.23789 0.52993 0.01035 0.01232 0.01515 1.21502 0.79052 1.26174 1.35714 1.04042 0.42773 0.53916 0.25792 0.01976 0.01894 0.01482 1.21695 0.79277 1.25473 1.03287 1.35630 0.41350 0.24747 0.53665 0.00273 0.00198 0.01560 1.21611 0.79100 1.31536 0.97649 1.35879 0.46370 0.20961 0.54212 0.01817 0.00758 0.01680 1.21675 0.79250 0.89812 1.39286 1.35265 0.14608 0.51207 0.53332 0.00425 0.00481 0.01509 1.21498 0.78740 1.24675 1.35746 1.05422 0.42880 0.55040 0.27396 0.02317 0.01889 0.01297 1.17434 0.81383 0.75205 0.41885 0.90210 0.90310 0.79731 -0.08088 -0.29158 0.22798 1.17434 0.81383 0.75084 0.43851 0.89723 0.79968 0.90445 -0.08858 0.23351 -0.27596 1.17448 0.81381 0.73375 0.77267 0.88297 0.81541 0.83332 0.04679 0.03338 0.26363 1.17437 0.81390 0.75467 0.53705 0.90237 0.94095 0.77560 0.04001 0.16416 0.20410 1.17451 0.81383 0.74029 0.74605 0.89705 0.82113 0.80769 0.09922 0.27372 0.00976 1.17438 0.81393 0.75471 0.54324 0.90419 0.77266 0.93862 -0.02239 0.20803 0.18052 1.17447 0.81393 0.73475 0.70801 0.87842 0.81827 0.84074 -0.05381 -0.04555 0.24724 1.17448 0.81395 0.74024 0.68407 0.90800 0.79806 0.83075 0.01921 -0.06822 0.25575 1.17447 0.81395 0.73337 0.73792 0.78894 0.90940 0.83987 -0.00655 -0.05030 0.24640 1.17452 0.81400 0.74700 0.66945 0.89422 0.81703 0.81715 0.02148 0.26798 -0.01507 1.17439 0.81405 0.75754 0.51434 0.90200 0.76635 0.94475 -0.04051 0.21868 0.11330 1.17440 0.81408 0.75689 0.53314 0.95404 0.76572 0.89182 0.16794 0.21769 -0.08185 0.50904 0.20946 0.50982 0.21770 0.51065 0.22954 0.51070 0.22843 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.113562 0.056826 0.128452 0.084268 0.131496 0.031000 0.382895 0.352152 -0.370214 -0.307199 -0.383260 -0.267888 -0.116459 -0.156284 -0.187457 -0.207760 -0.164900 -0.193886 0.281497 0.272480 0.259812 0.260870 0.00000 -6.93910397e-01 -2.39705832e-01 1.43696751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7637 -0.6093 0.3652 1.9014 -152.0697 -158.1361 -159.8197 0.6753 -5.6296 0.0739 4.6054 -1.4609 -3.1445 0.6753 -5.6296 0.0739 -189.8684 -38.0180 16.1220 -40.5717 -8.6128 32.1125 -63.8015 -14.2316 3.5565 0.1779 -8270.2407 -2519.5455 -1857.4504 23.1260 -278.6947 -15.6631 -75.4738 -93.3637 -70.5997 -1882.1878 -1763.1048 -797.9270 -26.9295 -50.9136 5.4053 0 -539.2822171 7.116E-9 1.659E-4 3.4240353,-1.0861777,-2.3378576,0.5020559,-4.1854849,0.0549132 C01 [X(C12H4Br6)] -0.6939104 -0.2397058 0.1436968 @ -0.000087829 0.000168965 0.000083019 0.000133139 0.000055050 0.000217230 -0.000096270 0.000221106 0.000055114 0.000082344 -0.000108039 0.000004726 0.000089379 -0.000207437 0.000021584 -0.000123189 -0.000000072 -0.000182885 -0.000255545 0.000250529 -0.000092112 0.000404440 -0.000061953 0.000493213 0.000235028 -0.000191437 -0.000141106 -0.000032341 -0.000213619 0.000044139 -0.000208383 -0.000138966 -0.000376882 -0.000214010 0.000017092 -0.000374880 -0.000202709 0.000304152 0.000021627 -0.000092633 0.000090893 -0.000014686 0.000247219 -0.000256966 -0.000077925 0.000243457 -0.000000307 0.000190714 -0.000092595 0.000026300 0.000137284 -0.000098253 0.000007602 -0.000012182 0.000025251 0.000033567 0.000013159 -0.000022293 0.000014776 0.000040617 0.000040734 -0.000001490 -0.000011990 0.000025060 -0.000009747 -0.000037776 623.5524000000004 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000180001 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Br6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 623.5524000000004 0 1 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7259.inp" -scrdir="/scratch/" chk=000180001-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 000180001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 79 79 79 79 79 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 78.9183361 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000540 0.000175 0.016434 0.005604 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.295352e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.7705965748 194 418 194 59 59 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 22 22 22 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 0 623.5524000000004 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.185127 0.000000 3.401305 6.076494 0.000000 6.711067 6.149588 5.872800 0.000000 5.863315 6.881973 3.389340 3.436349 0.000000 6.136164 6.710717 8.818150 8.430271 9.745196 0.000000 2.898190 3.247201 4.259456 4.220258 4.797853 5.416060 0.000000 3.181120 2.937016 5.482255 5.358056 6.295628 4.252423 1.499099 0.000000 1.945320 3.788408 2.924796 4.767396 4.264068 6.233409 1.419525 2.563166 0.000000 4.220927 3.867866 4.765791 2.876186 4.244397 6.049144 1.412608 2.502056 2.436534 0.000000 3.724961 1.955187 6.256324 6.162811 7.179243 4.755890 2.563390 1.417990 3.460574 3.436459 0.000000 3.809715 4.253305 6.245176 5.994217 7.074084 2.915338 2.512753 1.419591 3.450558 3.307777 2.434765 0.000000 2.944071 4.743475 1.942347 4.276120 2.937223 7.455083 2.468438 3.860636 1.420808 2.823466 4.748692 4.703997 0.000000 4.765751 4.799700 4.246740 1.948358 2.922522 7.289169 2.455245 3.808995 2.820841 1.407561 4.720220 4.588213 2.448018 0.000000 4.273755 5.190279 2.926989 2.959518 1.939822 7.930305 2.858090 4.356214 2.464496 2.453981 5.274528 5.178778 1.424917 1.417381 0.000000 4.734116 4.752742 7.513788 7.215360 8.468764 1.957999 3.811088 2.450988 4.728339 4.578811 2.797919 1.407679 6.047220 5.918349 6.561585 0.000000 4.675502 2.903774 7.529970 7.362972 8.563336 4.241165 3.856113 2.466441 4.745350 4.682394 1.410351 2.823819 6.090184 6.029431 6.645119 2.429734 0.000000 5.121153 4.235568 8.095592 7.838147 9.145699 2.922273 4.353596 2.855251 5.275704 5.160311 2.444631 2.456202 6.652679 6.548836 7.207722 1.409519 1.412493 0.000000 5.064792 4.038508 5.858766 2.943430 5.090752 5.794078 2.166910 2.684480 3.426316 1.092978 3.455021 3.303991 3.916436 2.168689 3.441214 4.385939 4.510638 4.910082 0.000000 3.990992 5.110354 6.033797 5.758330 6.731048 3.018349 2.698894 2.173459 3.474145 3.313828 3.426126 1.093803 4.539361 4.406707 4.938467 2.178998 3.917616 3.447115 3.400921 0.000000 5.383597 2.991779 8.234471 8.094302 9.304530 5.095962 4.737536 3.454159 5.557869 5.516180 2.176410 3.917216 6.865571 6.820510 7.423722 3.422791 1.093406 2.173731 5.314790 5.011014 0.000000 6.057645 5.080330 9.133957 8.849043 10.238010 3.035913 5.446922 3.948619 6.347168 6.225247 3.436006 3.448874 7.733724 7.621049 8.300463 2.184116 2.177381 1.093372 5.908607 4.353365 2.504472 0.000000 C12H4Br6 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 0 623.5524000000004 AuxInfo=1/0/N:18,17,12,10,16,8,7,11,14,9,15,13,6,2,4,1,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22BrBrBrBrBrBrC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s7;s2s8;s8;s3s9;s4s10;s5s13s14;s6s12;s11;s16s17;s10;s12;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.1478537 0.0688776 0.0624571 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= 6105 NPrTT= 28741 LenC2= 5857 LenP2D= 19640. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 5.02D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 193 193 193 193 193 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -539.090727454070 -539.115258939529 -0.024531485459 -539.260290012185 -0.145031072656 -539.267926496743 -0.007636484558 -539.281270555846 -0.013344059103 -539.282015899671 -0.000745343825 -539.282198938421 -0.000183038749 -539.282209272293 -0.000010333873 -539.282210617911 -0.000001345618 -539.282210780002 -0.000000162090 -539.282210792561 -0.000000012560 -539.282210796786 -0.000000004225 -539.282210796953 -0.000000000168 -539.282210796949 0.000000000004 -539.282210796966 -0.000000000017 -539.282210797 15 4.835154449601e+02 -3.210002407791e+03 1.192434155459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739544. IVT= 134134 IEndB= 134134 NGot= 939524096 MDV= 760491893 LenX= 760491893 LenY= 760453816 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523678 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182612368. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.15D-14 1.45D-09 XBig12= 5.65D+02 9.42D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.15D-14 1.45D-09 XBig12= 8.86D+01 1.32D+00. 66 vectors produced by pass 2 Test12= 1.15D-14 1.45D-09 XBig12= 1.18D+00 1.67D-01. 66 vectors produced by pass 3 Test12= 1.15D-14 1.45D-09 XBig12= 2.80D-03 6.98D-03. 65 vectors produced by pass 4 Test12= 1.15D-14 1.45D-09 XBig12= 9.98D-07 7.93D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.45D-09 XBig12= 2.32D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.15D-14 1.45D-09 XBig12= 5.95D-14 2.18D-08. 1 vectors produced by pass 7 Test12= 1.15D-14 1.45D-09 XBig12= 1.48D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 353 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.607 -4.727 215.549 -14.605 -2.522 178.353 516.800 -10.030 392.668 -23.967 -5.274 315.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774S Fri Oct 6 20:30:08 2017 -10.00555 -10.00528 -10.00059 -9.99884 -9.98836 -9.98631 -9.96943 -9.96517 -9.95361 -9.94833 -9.94796 -9.94761 -0.85977 -0.83593 -0.80498 -0.79494 -0.78570 -0.76466 -0.76138 -0.75230 -0.73214 -0.69569 -0.68597 -0.67554 -0.60667 -0.58067 -0.57674 -0.54929 -0.49212 -0.48289 -0.47201 -0.46022 -0.43903 -0.42264 -0.41403 -0.40637 -0.39805 -0.39566 -0.37862 -0.37581 -0.35804 -0.34992 -0.34410 -0.33267 -0.31761 -0.31397 -0.29706 -0.28803 -0.28214 -0.27850 -0.27189 -0.27077 -0.26972 -0.26839 -0.26169 -0.24565 -0.24304 -0.23497 -0.23099 -0.11165 -0.08782 -0.08615 -0.07899 -0.07213 -0.06930 -0.06166 -0.06127 -0.04042 -0.03373 0.01482 0.02037 0.02565 0.02948 0.03339 0.03559 0.04001 0.04398 0.04674 0.04864 0.05319 0.05676 0.06223 0.06303 0.07113 0.07328 0.07639 0.08333 0.08721 0.09366 0.11178 0.13110 0.14318 0.15052 0.15879 0.16985 0.18485 0.18872 0.21360 0.21708 0.22803 0.23496 0.25702 0.27393 0.28421 0.29716 0.29866 0.30160 0.32090 0.32948 0.33323 0.34006 0.34281 0.34686 0.34839 0.35025 0.35345 0.36200 0.36324 0.36564 0.36901 0.37076 0.37491 0.37786 0.38267 0.39089 0.39544 0.39877 0.40267 0.41741 0.41883 0.42701 0.43524 0.43806 0.44454 0.44750 0.45795 0.46393 0.46991 0.47398 0.48281 0.49178 0.49280 0.49667 0.50744 0.51684 0.53626 0.54401 0.55819 0.56624 0.57703 0.59001 0.63134 0.65678 0.68931 0.71646 0.72062 0.74879 0.77462 0.79225 0.83951 0.87245 0.90079 0.91725 0.92379 0.95384 0.96867 1.00581 1.01789 1.04136 1.06948 1.10998 1.13920 1.18397 1.26357 1.33638 1.39958 6.49400 7.44951 7.95136 8.18169 8.76357 9.33738 22.21980 22.37422 22.48443 22.51546 22.53491 22.58055 22.63000 22.63624 22.64080 22.64711 22.75329 22.77075 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 Br Br Br Br Br Br C C C C C C C C C C C C H H H H 0.113612 0.056888 0.128447 0.084290 0.131483 0.031024 0.383149 0.351998 -0.370324 -0.307299 -0.383181 -0.267936 -0.116490 -0.156359 -0.187439 -0.207787 -0.164915 -0.193847 0.281497 0.272513 0.259821 0.260856 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 16 17 18 Br Br Br Br Br Br C C C C C C C C C C C C 0.113612 0.056888 0.128447 0.084290 0.131483 0.031024 0.383149 0.351998 -0.370324 -0.025802 -0.383181 0.004577 -0.116490 -0.156359 -0.187439 -0.207787 0.094907 0.067009 0.00000 6.78665888e-01 2.10892574e-01 2.33793256e-01 3.10607490e+02 -4.72688161e+00 2.15548790e+02 -1.46052224e+01 -2.52164241e+00 1.78353044e+02 -3.8575 -0.0003 0.0002 0.0003 0.8138 3.4032 9.3727 22.9103 41.4566 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 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 9.2977 22.8898 41.4559 43.1928 49.4706 71.3854 88.6610 132.3806 140.8939 145.4269 153.8546 186.8258 203.1892 204.6995 213.0432 232.4319 239.6441 285.9559 301.8086 379.0736 416.1309 433.8423 445.7726 477.8234 514.1996 534.9515 599.3266 625.6049 642.6400 694.5025 714.7549 725.7835 742.3514 817.3231 824.0224 883.8569 891.4146 958.0790 980.8210 1012.1418 1070.5690 1089.5235 1136.8309 1155.5846 1233.8422 1254.8943 1298.7024 1320.6785 1348.2554 1356.3545 1392.3351 1448.4440 1502.4053 1548.7347 1554.9392 1587.7356 3162.0737 3164.6351 3173.7527 3180.9218 45.9262 43.9384 21.3903 56.8503 37.0698 6.8806 58.4763 55.6677 41.4794 61.4308 10.9746 6.1268 56.0078 48.7325 42.0574 11.9190 6.4847 6.8446 8.3707 7.9974 4.5130 7.2120 8.3772 4.3472 11.5325 5.9622 5.3111 10.2548 7.8168 8.7825 5.4866 5.9658 7.0411 1.3344 9.2663 1.4487 1.4463 1.3465 9.4809 8.1279 3.9477 2.5480 1.5674 1.9770 2.5729 1.5127 3.8916 8.8100 6.5088 2.8912 3.8324 3.1124 10.2582 6.8012 7.6275 8.1665 1.0890 1.0930 1.0929 1.0978 0.0023 0.0136 0.0217 0.0625 0.0535 0.0207 0.2708 0.5748 0.4851 0.7655 0.1531 0.1260 1.3624 1.2031 1.1247 0.3794 0.2194 0.3298 0.4492 0.6771 0.4604 0.7998 0.9808 0.5848 1.7965 1.0053 1.1240 2.3647 1.9020 2.4958 1.6514 1.8515 2.2862 0.5252 3.7071 0.6668 0.6771 0.7282 5.3738 4.9058 2.6658 1.7820 1.1935 1.5555 2.3078 1.4035 3.8672 9.0536 6.9710 3.1338 4.3773 3.8472 13.6425 9.6115 10.8658 12.1295 6.4152 6.4491 6.4860 6.5445 0.0109 0.0059 0.0443 0.0095 0.0123 0.4272 0.0685 0.2696 0.0530 0.0355 0.1608 0.0153 0.0207 0.0345 0.1304 1.4326 2.3073 0.0721 0.2047 15.4415 0.6559 7.7152 9.5544 29.7514 18.2760 4.4605 1.6325 2.2111 3.6391 10.9987 6.3059 2.1210 24.4533 35.2106 27.7538 7.7538 6.8540 0.0228 73.8301 58.0933 35.2203 12.2397 16.2626 45.5234 28.1856 12.9364 59.6456 14.9486 8.7551 81.4826 109.1438 46.1637 28.5298 11.2200 0.8420 8.1904 0.3257 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