Gaussian 09 GINC-KIMIK2064 CBGUSER 000290664 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 415.70159999999987 0 1 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30249.inp" -scrdir="/scratch/" chk=000290664.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 000290664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 11 11 12 12 9 9 10 10 6 9 11 13 9 12 14 8 10 11 15 10 12 16 17 18 19 20 1.9157 1.92 1.9201 1.9156 1.5283 1.5254 1.5111 1.1036 1.5254 1.5111 1.1036 1.5284 1.5253 1.5111 1.1036 1.5253 1.5111 1.1036 1.1148 1.1147 1.1147 1.1148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 9 9 11 5 5 9 9 12 8 8 10 10 11 7 7 10 10 12 1 1 1 2 2 3 3 3 4 4 5 5 5 7 7 17 6 6 6 8 8 19 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 13 11 13 13 12 14 12 14 14 11 15 11 15 15 12 16 12 16 16 2 5 6 5 6 4 7 8 7 8 7 17 18 17 18 18 8 19 20 19 20 20 122.4789 116.82 120.4321 116.7569 111.5848 122.4789 116.82 120.4321 116.7573 111.5847 122.4782 116.8131 120.4303 116.7581 111.5915 122.4781 116.8134 120.43 116.7578 111.5917 110.6356 120.3696 120.37 118.6333 118.6335 110.6288 118.6291 118.6287 120.378 120.3771 115.0428 109.3476 108.7097 108.7048 109.3604 105.2222 115.0429 108.7098 109.3478 109.3603 108.7047 105.2222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 11 11 13 13 11 11 13 13 6 6 6 9 9 9 13 13 13 12 12 14 14 5 5 5 9 9 9 14 14 14 11 11 15 15 11 11 15 15 8 8 8 10 10 10 15 15 15 12 12 16 16 7 7 7 10 10 10 16 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 12 14 1 2 1 2 7 17 18 7 17 18 7 17 18 1 2 1 2 8 19 20 8 19 20 8 19 20 12 16 12 16 3 4 3 4 5 17 18 5 17 18 5 17 18 3 4 3 4 6 19 20 6 19 20 6 19 20 0.0001 -144.1422 144.1428 0.0004 -2.4796 139.2704 -143.1949 -1.4449 0.0656 122.6954 -122.9287 71.7183 -165.6519 -51.276 -145.7276 -23.0979 91.278 2.4803 -139.2709 143.196 1.4448 -0.0657 122.9286 -122.6954 -71.7182 51.2761 165.6521 145.7273 -91.2785 23.0976 0.0003 -144.1436 144.1434 -0.0005 139.2736 -2.4696 -1.4537 -143.1969 -0.0658 -123.0396 122.5804 71.581 -51.3927 -165.7727 -145.8553 91.1709 -23.2091 -139.2727 2.4683 1.4538 143.1948 0.0654 -122.5808 123.0393 -71.5816 165.7722 51.3923 145.8558 23.2095 -91.1703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16506 LenC2= 3542 LenP2D= 12824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 1.60D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00619 0.00992 0.01504 0.01671 0.01701 0.01962 0.02264 0.03030 0.03458 0.03974 0.03998 0.04540 0.04541 0.04824 0.05309 0.06055 0.07030 0.07432 0.08996 0.08996 0.09262 0.09553 0.09669 0.09836 0.11552 0.14669 0.14971 0.15092 0.15163 0.15804 0.17305 0.17421 0.17508 0.17528 0.18979 0.23279 0.24472 0.24575 0.24917 0.25640 0.29452 0.29807 0.29921 0.30744 0.31240 0.31705 0.32097 0.32103 0.32109 0.32186 0.33284 0.33285 0.33287 0.33321 RFO step: Lambda=-4.43367999D-06. 1 2 0.00116119 0.00000067 0.00000160 0.00000150 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.76436 3.77916 3.77922 3.76435 2.95685 2.88096 2.89303 2.06976 2.88096 2.89303 2.06976 2.95682 2.88095 2.89303 2.06976 2.88095 2.89303 2.06977 2.08922 2.08923 2.08923 2.08922 2.12805 2.00929 2.13273 1.99056 1.98634 2.12804 2.00927 2.13275 1.99054 1.98635 2.12805 2.00935 2.13276 1.99054 1.98629 2.12806 2.00936 2.13274 1.99056 1.98628 1.94530 2.09982 2.09982 2.05046 2.05046 1.94527 2.05040 2.05040 2.09991 2.09990 2.02708 1.88669 1.89431 1.89428 1.88661 1.86900 2.02708 1.89432 1.88666 1.88665 1.89427 1.86900 -0.00003 -2.52797 2.52792 -0.00002 -0.00229 2.46596 -2.50606 -0.03781 0.00069 2.13357 -2.12811 1.24347 -2.90683 -0.88533 -2.53456 -0.40168 1.61983 0.00227 -2.46598 2.50607 0.03782 -0.00063 2.12822 -2.13348 -1.24341 0.88543 2.90692 2.53460 -1.61974 0.40175 0.00003 -2.52795 2.52800 0.00002 2.46603 -0.00221 -0.03767 -2.50591 -0.00069 -2.12957 2.13217 1.24210 -0.88678 -2.90822 -2.53599 1.61831 -0.40313 -2.46600 0.00222 0.03767 2.50589 0.00063 -2.13226 2.12947 -1.24215 2.90813 0.88668 2.53595 0.40306 -1.61840 -0.00056 -0.00006 -0.00006 -0.00057 0.00025 -0.00024 -0.00023 0.00005 -0.00024 -0.00024 0.00005 0.00025 -0.00024 -0.00023 0.00005 -0.00024 -0.00023 0.00005 0.00013 0.00012 0.00012 0.00013 0.00011 -0.00007 0.00008 -0.00006 0.00000 0.00011 -0.00007 0.00008 -0.00006 0.00000 0.00011 -0.00007 0.00008 -0.00006 0.00000 0.00011 -0.00007 0.00008 -0.00006 0.00000 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00022 0.00006 0.00012 0.00012 0.00006 -0.00014 -0.00022 0.00012 0.00006 0.00006 0.00012 -0.00014 0.00000 -0.00006 0.00006 0.00000 0.00004 -0.00012 0.00001 -0.00015 0.00000 0.00005 -0.00002 -0.00004 0.00001 -0.00006 -0.00003 0.00002 -0.00006 -0.00004 0.00012 -0.00001 0.00015 0.00000 0.00002 -0.00005 0.00004 0.00006 -0.00001 0.00003 0.00006 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00012 0.00004 -0.00015 0.00001 0.00000 -0.00002 0.00005 -0.00004 -0.00006 0.00001 -0.00003 -0.00005 0.00002 0.00012 -0.00004 0.00015 -0.00001 0.00000 -0.00005 0.00002 0.00004 -0.00001 0.00006 0.00003 -0.00002 0.00005 0.00018 0.00047 0.00046 0.00018 0.00101 -0.00034 -0.00014 0.00001 -0.00034 -0.00014 0.00001 0.00101 -0.00034 -0.00014 0.00001 -0.00034 -0.00014 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 -0.00087 0.00026 0.00000 0.00047 0.00001 -0.00087 0.00027 0.00000 0.00047 0.00001 -0.00087 0.00026 0.00000 0.00047 0.00001 -0.00087 0.00026 0.00000 0.00047 -0.00035 0.00026 0.00026 -0.00016 -0.00016 -0.00034 -0.00016 -0.00016 0.00026 0.00026 -0.00001 -0.00011 -0.00011 -0.00011 -0.00011 0.00051 -0.00001 -0.00011 -0.00011 -0.00011 -0.00011 0.00051 0.00000 0.00054 -0.00055 0.00000 0.00068 0.00015 -0.00067 -0.00120 -0.00001 -0.00025 0.00023 -0.00024 -0.00048 0.00000 0.00095 0.00071 0.00119 -0.00068 -0.00015 0.00067 0.00120 0.00002 -0.00023 0.00025 0.00024 0.00000 0.00048 -0.00095 -0.00119 -0.00071 0.00000 0.00055 -0.00055 0.00000 0.00015 0.00067 -0.00120 -0.00068 0.00001 0.00025 -0.00023 -0.00021 0.00003 -0.00045 0.00098 0.00122 0.00074 -0.00015 -0.00067 0.00120 0.00068 -0.00002 0.00022 -0.00026 0.00021 0.00045 -0.00003 -0.00098 -0.00074 -0.00122 -0.00290 0.00014 0.00013 -0.00290 0.00123 -0.00099 -0.00061 0.00012 -0.00099 -0.00062 0.00012 0.00123 -0.00099 -0.00061 0.00012 -0.00099 -0.00061 0.00012 0.00037 0.00037 0.00037 0.00037 0.00053 -0.00039 -0.00020 -0.00067 0.00058 0.00053 -0.00039 -0.00020 -0.00067 0.00058 0.00054 -0.00040 -0.00020 -0.00067 0.00059 0.00053 -0.00040 -0.00020 -0.00067 0.00059 -0.00071 -0.00020 -0.00020 0.00048 0.00047 -0.00070 0.00048 0.00048 -0.00021 -0.00021 -0.00107 0.00062 0.00086 0.00086 0.00063 -0.00205 -0.00107 0.00086 0.00062 0.00063 0.00086 -0.00205 0.00000 -0.00143 0.00142 0.00000 -0.00033 -0.00126 -0.00006 -0.00099 -0.00007 0.00080 -0.00084 -0.00049 0.00038 -0.00126 -0.00118 -0.00030 -0.00194 0.00033 0.00126 0.00006 0.00099 0.00008 0.00084 -0.00079 0.00050 0.00126 -0.00038 0.00118 0.00194 0.00030 0.00000 -0.00142 0.00143 0.00000 -0.00127 -0.00034 -0.00100 -0.00008 0.00007 -0.00067 0.00096 -0.00034 -0.00109 0.00054 -0.00102 -0.00176 -0.00013 0.00127 0.00034 0.00100 0.00008 -0.00008 -0.00097 0.00066 0.00034 -0.00055 0.00109 0.00102 0.00013 0.00176 -0.00271 0.00061 0.00059 -0.00272 0.00224 -0.00133 -0.00076 0.00013 -0.00133 -0.00076 0.00013 0.00223 -0.00133 -0.00075 0.00013 -0.00133 -0.00075 0.00013 0.00034 0.00033 0.00033 0.00034 0.00054 -0.00126 0.00006 -0.00067 0.00105 0.00054 -0.00127 0.00007 -0.00067 0.00105 0.00054 -0.00127 0.00006 -0.00067 0.00105 0.00054 -0.00127 0.00006 -0.00067 0.00105 -0.00105 0.00006 0.00006 0.00031 0.00031 -0.00104 0.00032 0.00032 0.00005 0.00005 -0.00108 0.00051 0.00076 0.00076 0.00052 -0.00155 -0.00108 0.00076 0.00051 0.00052 0.00075 -0.00155 -0.00001 -0.00088 0.00088 0.00000 0.00035 -0.00111 -0.00073 -0.00219 -0.00009 0.00055 -0.00061 -0.00074 -0.00010 -0.00125 -0.00023 0.00041 -0.00074 -0.00035 0.00111 0.00073 0.00219 0.00010 0.00062 -0.00054 0.00074 0.00126 0.00010 0.00023 0.00075 -0.00041 0.00001 -0.00088 0.00088 0.00000 -0.00112 0.00033 -0.00221 -0.00075 0.00009 -0.00042 0.00074 -0.00056 -0.00106 0.00009 -0.00004 -0.00055 0.00061 0.00112 -0.00033 0.00220 0.00075 -0.00010 -0.00075 0.00041 0.00055 -0.00010 0.00105 0.00004 -0.00061 0.00054 3.76165 3.77977 3.77981 3.76163 2.95909 2.87963 2.89227 2.06988 2.87963 2.89228 2.06988 2.95905 2.87962 2.89228 2.06989 2.87962 2.89228 2.06989 2.08956 2.08956 2.08956 2.08956 2.12859 2.00802 2.13279 1.98988 1.98739 2.12858 2.00801 2.13282 1.98986 1.98740 2.12859 2.00808 2.13282 1.98987 1.98735 2.12860 2.00810 2.13279 1.98989 1.98734 1.94425 2.09988 2.09989 2.05077 2.05077 1.94423 2.05072 2.05072 2.09996 2.09995 2.02600 1.88720 1.89507 1.89503 1.88713 1.86745 2.02600 1.89507 1.88717 1.88716 1.89503 1.86745 -0.00004 -2.52885 2.52880 -0.00002 -0.00194 2.46485 -2.50679 -0.04000 0.00061 2.13413 -2.12871 1.24274 -2.90693 -0.88658 -2.53478 -0.40126 1.61908 0.00192 -2.46487 2.50680 0.04001 -0.00053 2.12883 -2.13402 -1.24267 0.88670 2.90703 2.53483 -1.61899 0.40134 0.00004 -2.52883 2.52888 0.00002 2.46490 -0.00188 -0.03988 -2.50666 -0.00061 -2.12999 2.13291 1.24154 -0.88784 -2.90813 -2.53603 1.61777 -0.40252 -2.46488 0.00189 0.03987 2.50664 0.00053 -2.13301 2.12987 -1.24160 2.90804 0.88773 2.53599 0.40245 -1.61786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000565 0.000122 0.003696 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.763075e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 7 8 8 8 11 11 12 12 9 9 10 10 6 9 11 13 9 12 14 8 10 11 15 10 12 16 17 18 19 20 1.992 1.9998 1.9999 1.992 1.5647 1.5245 1.5309 1.0953 1.5245 1.5309 1.0953 1.5647 1.5245 1.5309 1.0953 1.5245 1.5309 1.0953 1.1056 1.1056 1.1056 1.1056 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 9 9 11 5 5 9 9 12 8 8 10 10 11 7 7 10 10 12 1 1 1 2 2 3 3 3 4 4 5 5 5 7 7 17 6 6 6 8 8 19 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 13 11 13 13 12 14 12 14 14 11 15 11 15 15 12 16 12 16 16 2 5 6 5 6 4 7 8 7 8 7 17 18 17 18 18 8 19 20 19 20 20 121.9284 115.1236 122.1965 114.0504 113.8088 121.9279 115.1229 122.1978 114.0494 113.8094 121.9282 115.1274 122.1981 114.0496 113.8062 121.9287 115.1281 122.1968 114.0506 113.8055 111.4577 120.3108 120.3111 117.4825 117.4826 111.4558 117.4793 117.4792 120.3159 120.3157 116.1434 108.0996 108.536 108.534 108.095 107.0859 116.1434 108.5363 108.0978 108.0968 108.5337 107.0859 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 13 13 11 11 13 13 6 6 6 9 9 9 13 13 13 12 12 14 14 5 5 5 9 9 9 14 14 14 11 11 15 15 11 11 15 15 8 8 8 10 10 10 15 15 15 12 12 16 16 7 7 7 10 10 10 16 16 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 12 14 12 14 1 2 1 2 7 17 18 7 17 18 7 17 18 1 2 1 2 8 19 20 8 19 20 8 19 20 12 16 12 16 3 4 3 4 5 17 18 5 17 18 5 17 18 3 4 3 4 6 19 20 6 19 20 6 19 -0.0019 -144.842 144.8392 -0.001 -0.1311 141.2891 -143.5865 -2.1664 0.0397 122.2448 -121.9316 71.2456 -166.5493 -50.7257 -145.2195 -23.0144 92.8092 0.1302 -141.2905 143.5874 2.1667 -0.0362 121.9378 -122.2395 -71.2423 50.7316 166.5543 145.2217 -92.8044 23.0184 0.0018 -144.8409 144.8437 0.001 141.2929 -0.1265 -2.1586 -143.578 -0.0397 -122.0155 122.1645 71.1669 -50.8089 -166.6289 -145.3017 92.7225 -23.0975 -141.2915 0.1274 2.1583 143.5772 0.0362 -122.1698 122.0094 -71.1702 166.6238 50.803 145.2995 23.0935 -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 = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 0 415.70159999999987 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.154186 0.000000 6.163679 7.922664 0.000000 5.750511 6.160312 3.154002 0.000000 2.991867 2.969909 5.193851 3.462986 0.000000 2.991876 2.969914 5.193842 3.462966 1.528293 0.000000 3.465463 5.195029 2.969794 2.991867 2.549502 2.972502 0.000000 3.465467 5.195031 2.969784 2.991850 2.972505 2.549502 1.528382 0.000000 1.915663 1.920048 6.051975 4.666956 1.525384 1.525386 3.319729 3.319729 0.000000 4.668903 6.051365 1.920055 1.915591 3.318407 3.318402 1.525314 1.525309 4.224926 0.000000 3.278645 4.263249 4.263113 3.278691 1.511122 2.664481 1.511075 2.664509 2.635407 2.635283 0.000000 3.278660 4.263258 4.263091 3.278651 2.664483 1.511124 2.664504 1.511071 2.635410 2.635270 3.151208 0.000000 3.905838 3.024573 5.887948 3.702682 1.103605 2.252910 3.433108 3.955266 2.249558 4.037473 2.174497 3.561266 0.000000 3.905854 3.024588 5.887930 3.702645 2.252910 1.103605 3.955260 3.433105 2.249565 4.037462 3.561262 2.174498 2.524163 0.000000 3.706684 5.890469 3.024436 3.905855 3.433710 3.955734 1.103630 2.252930 4.039811 2.249530 2.174560 3.561245 4.303606 4.989197 0.000000 3.706699 5.890477 3.024414 3.905828 3.955738 3.433712 2.252933 1.103629 4.039815 2.249520 3.561251 2.174557 4.989203 4.303605 2.524043 0.000000 4.371987 4.966731 4.292989 3.023264 2.154641 3.395540 2.146292 3.390310 3.543389 2.843806 1.114799 3.929838 2.324123 4.095926 2.717829 4.331415 0.000000 3.021661 4.292953 4.967296 4.372257 2.146309 3.389592 2.154678 3.394957 2.843190 3.543496 1.114682 3.928617 2.718502 4.331035 2.324743 4.095305 1.771395 0.000000 3.021685 4.292965 4.967270 4.372215 3.389594 2.146312 3.394953 2.154672 2.843194 3.543483 3.928618 1.114683 4.331038 2.718507 4.095297 2.324740 4.840749 4.503517 0.000000 4.372004 4.966743 4.292956 3.023202 3.395544 2.154645 3.390303 2.146286 3.543394 2.843787 3.929838 1.114799 4.095933 2.324126 4.331407 2.717821 4.506478 4.840748 1.771395 0.000000 0.6300540 0.1479695 0.1267066 -9.94185 -9.92587 -9.92586 -0.86878 -0.84611 -0.77033 -0.75527 -0.74616 -0.74312 -0.71115 -0.65438 -0.57515 -0.53766 -0.51124 -0.48719 -0.46975 -0.46393 -0.44262 -0.42137 -0.40981 -0.38528 -0.37611 -0.36820 -0.34780 -0.34120 -0.32712 -0.30789 -0.29886 -0.29732 -0.27416 -0.26509 -0.26204 -0.25803 -0.24861 -0.24822 -0.24192 -0.23111 -0.07068 -0.06682 -0.04227 -0.04114 0.00779 0.02493 0.02985 0.03330 0.03670 0.03822 0.04310 0.04628 0.05701 0.06723 0.06836 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21447 0.77600 1.37645 0.91911 1.37156 0.50211 0.13911 0.53158 0.02553 0.01328 0.03190 1.21480 0.76936 0.97613 1.30726 1.37745 0.17671 0.46435 0.53879 0.01799 0.02364 0.02705 1.21480 0.76935 0.97574 1.30765 1.37745 0.17638 0.46468 0.53879 0.01797 0.02366 0.02706 1.21447 0.77601 1.37649 0.91908 1.37157 0.50203 0.13909 0.53155 0.02553 0.01328 0.03191 1.17427 0.81417 0.73683 0.50748 0.86766 0.90888 0.86044 0.07165 0.14639 0.01198 1.17427 0.81417 0.73683 0.50748 0.86766 0.90888 0.86044 0.07164 0.14628 0.01209 1.17427 0.81417 0.73683 0.50749 0.86778 0.90878 0.86042 0.07170 0.14597 0.01209 1.17427 0.81417 0.73683 0.50749 0.86779 0.90878 0.86041 0.07171 0.14608 0.01198 1.17447 0.81405 0.71299 0.83369 0.77895 0.75267 1.00233 0.12400 0.12734 0.25211 1.17447 0.81405 0.71300 0.83363 0.77890 0.75280 1.00233 0.12414 0.12717 0.25209 1.17424 0.81418 0.72484 0.64527 0.87926 0.91269 0.89137 0.14647 0.17614 0.14226 1.17424 0.81418 0.72484 0.64527 0.87926 0.91269 0.89137 0.14647 0.17615 0.14226 0.50986 0.20619 0.50986 0.20619 0.50985 0.20630 0.50985 0.20630 0.50620 0.24115 0.50623 0.24105 0.50623 0.24105 0.50620 0.24115 0.0011 -0.0022 0.0000 0.0025 -123.0025 -105.2049 -103.9397 -4.1999 0.0023 0.0007 -12.2868 5.5108 6.7760 -4.1999 0.0023 0.0007 11.5843 -28.6412 0.0311 2.5332 -10.9023 0.0119 3.2648 -9.4370 0.0105 0.0006 -4207.7475 -951.3114 -457.6469 -139.2943 0.0387 -64.4642 0.1702 0.0006 0.1987 -863.2097 -802.4925 -241.1556 0.0439 -0.0215 -31.4222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.70159999999987 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.298803 0.000000 6.313604 8.130618 0.000000 5.946148 6.311727 3.298790 0.000000 3.059038 3.022834 5.339824 3.593940 0.000000 3.059044 3.022837 5.339826 3.593940 1.564696 0.000000 3.595208 5.340357 3.022811 3.059108 2.598626 3.033338 0.000000 3.595209 5.340356 3.022809 3.059103 3.033327 2.598626 1.564683 0.000000 1.992014 1.999845 6.188523 4.790266 1.524536 1.524538 3.394121 3.394117 0.000000 4.791324 6.188151 1.999878 1.992009 3.393467 3.393471 1.524533 1.524531 4.299183 0.000000 3.372387 4.365897 4.365921 3.372564 1.530925 2.706602 1.530928 2.706590 2.674904 2.674925 0.000000 3.372431 4.365921 4.365896 3.372520 2.706598 1.530928 2.706594 1.530924 2.674926 2.674903 3.183973 0.000000 3.947687 2.995927 6.061278 3.841120 1.095269 2.259008 3.487829 4.008539 2.210164 4.125553 2.212944 3.583331 0.000000 3.947686 2.995911 6.061293 3.841132 2.258999 1.095268 4.008554 3.487842 2.210153 4.125569 3.583336 2.212954 2.494725 0.000000 3.843336 6.062547 2.995845 3.947696 3.488131 4.008839 1.095272 2.259044 4.126801 2.210154 2.212918 3.583378 4.371874 5.033625 0.000000 3.843325 6.062533 2.995862 3.947698 4.008824 3.488119 2.259054 1.095273 4.126785 2.210166 3.583374 2.212907 5.033609 4.371874 2.494871 0.000000 4.452437 5.021823 4.419344 3.090840 2.148873 3.414261 2.154536 3.417815 3.553041 2.883645 1.105568 3.942941 2.352944 4.093908 2.757863 4.339369 0.000000 3.089529 4.419197 5.022157 4.452831 2.154566 3.417350 2.148820 3.413717 2.883125 3.553136 1.105575 3.942085 2.758495 4.339075 2.353079 4.093390 1.778428 0.000000 3.089665 4.419256 5.022142 4.452780 3.417387 2.154572 3.413773 2.148841 2.883196 3.553131 3.942133 1.105575 4.339106 2.758477 4.093457 2.353084 4.836743 4.496875 0.000000 4.452490 5.021838 4.419285 3.090706 3.414206 2.148852 3.417778 2.154529 3.553046 2.883575 3.942894 1.105568 4.093840 2.352938 4.339338 2.757881 4.498882 4.836666 1.778427 0.000000 0.5802834 0.1411331 0.1198134 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 16506 LenC2= 3542 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 1.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -362.465634311865 -362.478512642452 -0.012878330587 -362.628405724825 -0.149893082373 -362.632129622604 -0.003723897779 -362.634019837682 -0.001890215078 -362.634202281053 -0.000182443371 -362.634219533823 -0.000017252770 -362.634220142052 -0.000000608229 -362.634220162919 -0.000000020866 -362.634220167193 -0.000000004274 -362.634220167206 -0.000000000013 -362.634220167208 -0.000000000001 -362.634220167 12 3.258330617591e+02 -2.038922098865e+03 7.413091063715e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193995. IVT= 79070 IEndB= 79070 NGot= 402653184 MDV= 353860730 LenX= 353860730 LenY= 353840689 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.22539505e-04 -8.72779397e-04 5.29004430e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002278351 -0.026596706 0.000019868 -0.024414338 0.013284034 -0.000011215 0.024447915 -0.013265368 0.000011378 -0.002306382 0.026627264 -0.000019553 -0.004145528 0.009919844 0.014611890 -0.004144787 0.009896902 -0.014630124 0.004128691 -0.009936304 0.014589937 0.004128956 -0.009958791 -0.014571622 0.012752894 0.016588723 -0.000011540 -0.012692803 -0.016611750 0.000012041 0.000011621 0.000065194 0.015739553 0.000015832 0.000036722 -0.015740467 -0.003441918 -0.004415337 -0.005645957 -0.003443570 -0.004408201 0.005652332 0.003428871 0.004430508 -0.005641956 0.003427008 0.004436913 0.005635501 -0.002377897 -0.001966815 -0.004234965 0.002363400 0.001913161 -0.004197415 0.002362518 0.001920073 0.004194350 -0.002378834 -0.001960065 0.004237963 0.026627264 0.010017035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -362.645743837163 -362.645838378974 -0.000094541812 -362.645835310589 0.000003068386 -362.645840759243 -0.000005448654 -362.645840844802 -0.000000085559 -362.645840877395 -0.000000032593 -362.645840878293 -0.000000000897 -362.645840878438 -0.000000000146 -362.645840878433 0.000000000005 -362.645840878 9 3.254026702244e+02 -2.016263433744e+03 7.302235937193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193995. IVT= 79070 IEndB= 79070 NGot= 402653184 MDV= 353860730 LenX= 353860730 LenY= 353840689 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= 9870 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 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 -10.018251 -10.018247 -9.948802 -9.948775 -9.948727 -9.948720 -9.932277 -9.932272 -0.859122 -0.836353 -0.757782 -0.747573 -0.739864 -0.736815 -0.710412 -0.658386 -0.578441 -0.537364 -0.508559 -0.485422 -0.480577 -0.456867 -0.441889 -0.421779 -0.404878 -0.385848 -0.376176 -0.360972 -0.342252 -0.339831 -0.332134 -0.303777 -0.303739 -0.291385 -0.271880 -0.264600 -0.262338 -0.259513 -0.251978 -0.251756 -0.247450 -0.239252 -0.092806 -0.090145 -0.058766 -0.058754 0.006570 0.025378 0.027723 0.032382 0.037665 0.038016 0.038716 0.041558 0.054911 0.065626 0.065767 0.069421 0.070876 0.085868 0.093721 0.097932 0.131406 0.134362 0.145224 0.147356 0.155229 0.164332 0.169897 0.177086 0.187050 0.189387 0.216718 0.245878 0.262614 0.264087 0.266446 0.299814 0.314112 0.330164 0.333825 0.346582 0.361634 0.363307 0.371183 0.374361 0.375693 0.383147 0.387209 0.387626 0.409918 0.417955 0.425175 0.427177 0.427284 0.435717 0.436803 0.444854 0.447067 0.469367 0.471783 0.474930 0.489650 0.497185 0.506069 0.506565 0.515967 0.575417 0.597671 0.610232 0.636810 0.670751 0.866498 0.926141 0.929864 0.938886 0.969582 0.976556 0.983251 1.056063 1.104782 1.122911 1.127557 1.147939 1.255393 1.271824 1.296142 1.466594 6.556219 6.960345 7.268193 7.663102 22.326314 22.413701 22.544437 22.555511 22.583822 22.624129 22.644035 22.662167 15.961449 15.961591 15.956745 15.959726 15.956138 15.956711 15.957109 15.957689 1.288635 1.267201 0.754432 0.768640 0.559454 0.619306 1.430003 1.380904 1.419344 1.240236 1.237916 0.915811 1.402996 1.032170 1.120431 0.923339 1.120738 1.006769 1.173400 0.957351 1.039104 1.061241 1.243543 1.110691 0.988663 0.902648 1.049633 0.709595 0.734342 1.023753 0.751642 0.787571 0.949815 1.062860 1.434512 1.467577 1.309963 1.267426 0.297063 0.326291 0.854128 0.242260 0.291119 0.195008 0.471684 1.163138 0.505276 0.430516 1.037739 0.320762 0.623098 0.332432 1.205973 1.165170 1.060133 1.004531 1.198783 1.345599 1.228769 1.079323 1.384854 1.313319 1.056437 1.256679 1.522474 1.203404 1.573352 1.165637 1.799564 1.649177 1.439254 1.271972 2.176563 1.418078 1.269233 1.500073 2.188221 1.526321 2.196417 1.073119 2.622983 1.348186 1.656274 1.585851 1.604480 1.661766 1.501507 1.842084 1.853582 1.636274 1.267363 1.384417 1.206757 1.785675 1.602170 1.166167 1.104918 1.082747 1.166771 1.720179 2.004452 1.880304 1.284135 1.977881 2.699123 2.222897 2.997480 3.029090 2.993773 3.105607 3.095667 2.967721 2.580572 2.920650 2.642207 2.774324 2.864666 2.754372 2.759552 2.865385 3.127562 3.181410 3.285904 3.467981 57.425962 57.413757 57.407268 57.380864 57.383082 57.385198 57.383695 57.368555 3.254026702244D+02 PT515.400S 2018-04-12T02:50:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Br Br C C C C C C C C H H H H H H H H 0.098908 0.106467 0.106466 0.098990 -0.099750 -0.099742 -0.099511 -0.099523 -0.572592 -0.572593 -0.506732 -0.506735 0.283952 0.283950 0.283851 0.283854 0.252651 0.252719 0.252719 0.252653 0.00000 -9.94872 -9.93228 -9.93227 -0.85912 -0.83635 -0.75778 -0.74757 -0.73986 -0.73681 -0.71041 -0.65839 -0.57844 -0.53736 -0.50856 -0.48542 -0.48058 -0.45687 -0.44189 -0.42178 -0.40488 -0.38585 -0.37618 -0.36097 -0.34225 -0.33983 -0.33213 -0.30378 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-0.03980 -0.08299 0.00791 0.02014 -0.01120 -0.09891 -0.07761 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.21625 0.77433 1.36947 0.91143 1.37035 0.51966 0.16287 0.54414 0.02507 0.01229 0.03133 1.21659 0.76556 0.98497 1.28505 1.37485 0.20954 0.46857 0.55006 0.01781 0.02299 0.02712 1.21659 0.76555 0.98475 1.28527 1.37484 0.20937 0.46875 0.55007 0.01780 0.02300 0.02713 1.21625 0.77434 1.36949 0.91141 1.37035 0.51964 0.16286 0.54413 0.02507 0.01229 0.03133 1.17432 0.81418 0.73856 0.52260 0.86429 0.90869 0.84645 0.07108 0.14893 0.02342 1.17432 0.81418 0.73856 0.52261 0.86429 0.90868 0.84646 0.07106 0.14886 0.02349 1.17432 0.81418 0.73856 0.52262 0.86434 0.90861 0.84647 0.07111 0.14870 0.02349 1.17432 0.81418 0.73856 0.52261 0.86434 0.90863 0.84646 0.07112 0.14878 0.02341 1.17465 0.81399 0.71705 0.86661 0.75141 0.71833 0.98710 0.12318 0.14645 0.21710 1.17465 0.81399 0.71705 0.86661 0.75135 0.71838 0.98711 0.12328 0.14634 0.21709 1.17426 0.81420 0.72675 0.64841 0.87004 0.91722 0.88848 0.13760 0.15547 0.14244 1.17426 0.81420 0.72675 0.64841 0.87004 0.91722 0.88848 0.13760 0.15547 0.14244 0.51245 0.19960 0.51245 0.19960 0.51245 0.19965 0.51245 0.19965 0.50875 0.24120 0.50874 0.24121 0.50874 0.24121 0.50875 0.24120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Br Br C C C C C C C C H H H H H H H H 0.062809 0.076896 0.076875 0.062819 -0.112511 -0.112502 -0.112400 -0.112409 -0.515886 -0.515862 -0.474868 -0.474868 0.287950 0.287953 0.287904 0.287901 0.250053 0.250047 0.250050 0.250049 0.00000 1.80538991e-04 -5.73518290e-04 1.81379858e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 -0.0015 0.0000 0.0015 -125.1781 -105.4426 -103.9854 -5.0956 0.0031 0.0009 -13.6427 6.0928 7.5499 -5.0956 0.0031 0.0009 11.7304 -28.6252 0.0297 2.3653 -11.0143 0.0117 3.2507 -9.4135 0.0102 0.0007 -4463.1920 -1018.5563 -462.4695 -135.1479 0.0359 -46.2678 0.1953 -0.0120 0.2272 -907.4074 -841.6816 -253.7966 0.0477 -0.0257 -25.2780 0 -362.6458409 6.186E-9 2.097E-4 -10.1430317,4.5298359,5.6131958,-3.7884544,0.0023039,0.0006404 C01 [X(C8H8Br4)] 0.0001805 -0.0005735 0.0000002 @ -0.000019985 0.000553838 -0.000000086 0.000004246 -0.000146855 -0.000000423 -0.000006470 0.000148350 0.000000417 0.000018338 -0.000554555 0.000000077 0.000160124 -0.000376201 0.000267082 0.000160582 -0.000378542 -0.000267018 -0.000161030 0.000379151 0.000265136 -0.000160643 0.000376877 -0.000265186 0.000389779 -0.000064898 -0.000000169 -0.000383338 0.000061395 0.000000174 -0.000001129 -0.000002172 -0.000460175 -0.000001271 -0.000001459 0.000460145 -0.000096139 0.000055136 -0.000064232 -0.000096011 0.000054713 0.000063177 0.000094884 -0.000055571 -0.000064719 0.000095027 -0.000055992 0.000065787 -0.000022207 -0.000007572 0.000236444 0.000023248 0.000012329 0.000237805 0.000023724 0.000010960 -0.000237541 -0.000021730 -0.000008932 -0.000236696 415.70159999999987 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000290664 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H8Br4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 415.70159999999987 0 1 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23814.inp" -scrdir="/scratch/" chk=000290664-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 000290664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 79 79 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 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 3 3 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000702 0.000264 0.004866 0.001684 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.256586e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 597.9913050758 140 300 140 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 415.70159999999987 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.298802 0.000000 6.313605 8.130617 0.000000 5.946147 6.311727 3.298790 0.000000 3.059037 3.022834 5.339824 3.593939 0.000000 3.059043 3.022836 5.339827 3.593940 1.564695 0.000000 3.595209 5.340357 3.022811 3.059108 2.598626 3.033339 0.000000 3.595209 5.340356 3.022809 3.059103 3.033327 2.598627 1.564683 0.000000 1.992014 1.999844 6.188523 4.790265 1.524536 1.524537 3.394121 3.394117 0.000000 4.791324 6.188151 1.999878 1.992009 3.393467 3.393472 1.524533 1.524532 4.299183 0.000000 3.372387 4.365896 4.365922 3.372564 1.530924 2.706603 1.530928 2.706591 2.674904 2.674925 0.000000 3.372431 4.365921 4.365896 3.372520 2.706598 1.530929 2.706595 1.530924 2.674926 2.674903 3.183974 0.000000 3.947687 2.995927 6.061279 3.841120 1.095269 2.259008 3.487829 4.008540 2.210164 4.125553 2.212945 3.583331 0.000000 3.947686 2.995911 6.061294 3.841132 2.258999 1.095268 4.008554 3.487842 2.210153 4.125569 3.583337 2.212954 2.494725 0.000000 3.843336 6.062546 2.995846 3.947696 3.488131 4.008839 1.095271 2.259045 4.126801 2.210154 2.212917 3.583379 4.371874 5.033625 0.000000 3.843325 6.062532 2.995862 3.947698 4.008824 3.488119 2.259054 1.095272 4.126785 2.210166 3.583374 2.212907 5.033609 4.371874 2.494872 0.000000 4.452438 5.021823 4.419344 3.090839 2.148872 3.414261 2.154536 3.417815 3.553041 2.883645 1.105568 3.942941 2.352944 4.093908 2.757862 4.339369 0.000000 3.089529 4.419196 5.022157 4.452832 2.154566 3.417351 2.148821 3.413718 2.883125 3.553137 1.105575 3.942086 2.758496 4.339076 2.353078 4.093390 1.778429 0.000000 3.089665 4.419256 5.022142 4.452780 3.417387 2.154573 3.413773 2.148841 2.883196 3.553132 3.942133 1.105575 4.339107 2.758477 4.093457 2.353084 4.836743 4.496875 0.000000 4.452489 5.021837 4.419285 3.090705 3.414205 2.148852 3.417778 2.154529 3.553046 2.883575 3.942894 1.105567 4.093840 2.352938 4.339338 2.757881 4.498881 4.836666 1.778427 0.000000 C8H8Br4 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 0 415.70159999999987 AuxInfo=1/0/N:11,12,5,7,6,8,9,10,1,2,3,4/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)/rA:20BrBrBrBrCCCCCCCCHHHHHHHH/rB:;;;;s5;;s7;s1s2s5s6;s3s4s7s8;s5s7;s6s8;s5;s6;s7;s8;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.5802835 0.1411331 0.1198134 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= 3570 NPrTT= 16506 LenC2= 3542 LenP2D= 12757. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 140 RedAO= T EigKep= 1.72D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 140 140 140 140 140 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -362.490820776232 -362.485057937570 0.005762838662 -362.639024403354 -0.153966465784 -362.643504974620 -0.004480571266 -362.645668222606 -0.002163247987 -362.645860731035 -0.000192508428 -362.645892963696 -0.000032232662 -362.645893693345 -0.000000729648 -362.645893729852 -0.000000036508 -362.645893736095 -0.000000006243 -362.645893736148 -0.000000000052 -362.645893736144 0.000000000003 -362.645893736137 0.000000000007 -362.645893736 13 3.254027609490e+02 -2.016263761858e+03 7.302238020968e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121077. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 61 vectors produced by pass 0 Test12= 6.53D-15 1.59D-09 XBig12= 2.36D+02 5.11D+00. AX will form 61 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.53D-15 1.59D-09 XBig12= 4.38D+01 1.59D+00. 60 vectors produced by pass 2 Test12= 6.53D-15 1.59D-09 XBig12= 2.79D-01 9.49D-02. 60 vectors produced by pass 3 Test12= 6.53D-15 1.59D-09 XBig12= 2.35D-04 1.86D-03. 47 vectors produced by pass 4 Test12= 6.53D-15 1.59D-09 XBig12= 3.27D-08 2.41D-05. 6 vectors produced by pass 5 Test12= 6.53D-15 1.59D-09 XBig12= 1.58D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 6.53D-15 1.59D-09 XBig12= 7.92D-16 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.216 14.676 153.081 -0.001 0.000 93.898 274.339 27.020 291.241 0.000 0.000 154.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT944.200S 2018-04-12T02:54:55.000+02:00 -10.01825 -10.01824 -9.94880 -9.94877 -9.94872 -9.94871 -9.93227 -9.93226 -0.85912 -0.83635 -0.75778 -0.74757 -0.73987 -0.73681 -0.71041 -0.65838 -0.57844 -0.53736 -0.50856 -0.48542 -0.48057 -0.45686 -0.44189 -0.42177 -0.40488 -0.38584 -0.37617 -0.36097 -0.34225 -0.33983 -0.33213 -0.30377 -0.30374 -0.29138 -0.27188 -0.26460 -0.26234 -0.25951 -0.25198 -0.25176 -0.24745 -0.23925 -0.09280 -0.09014 -0.05876 -0.05875 0.00656 0.02541 0.02773 0.03237 0.03771 0.03800 0.03870 0.04157 0.05494 0.06564 0.06577 0.06943 0.07088 0.08586 0.09373 0.09794 0.13143 0.13436 0.14524 0.14737 0.15523 0.16434 0.16991 0.17709 0.18706 0.18939 0.21672 0.24589 0.26262 0.26410 0.26645 0.29983 0.31413 0.33018 0.33384 0.34657 0.36165 0.36336 0.37118 0.37442 0.37571 0.38315 0.38722 0.38762 0.40997 0.41797 0.42518 0.42718 0.42731 0.43572 0.43682 0.44488 0.44706 0.46938 0.47180 0.47494 0.48965 0.49718 0.50606 0.50657 0.51601 0.57540 0.59769 0.61023 0.63683 0.67075 0.86642 0.92616 0.92987 0.93888 0.96960 0.97658 0.98321 1.05606 1.10479 1.12291 1.12758 1.14794 1.25540 1.27184 1.29611 1.46660 6.55621 6.96036 7.26820 7.66310 22.32632 22.41371 22.54445 22.55552 22.58383 22.62414 22.64404 22.66218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Br Br C C C C C C C C H H H H H H H H 0.062850 0.076899 0.076878 0.062857 -0.112553 -0.112547 -0.112447 -0.112454 -0.515979 -0.515949 -0.474623 -0.474622 0.287939 0.287942 0.287893 0.287890 0.250009 0.250004 0.250006 0.250007 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br Br Br C C C C C C C C 0.062850 0.076899 0.076878 0.062857 0.175386 0.175395 0.175446 0.175436 -0.515979 -0.515949 0.025390 0.025391 0.00000 -1.39902323e-04 -5.86026928e-04 2.46555089e-07 1.87215915e+02 1.46763825e+01 1.53080887e+02 -1.14623689e-03 -1.65004078e-04 9.38977663e+01 -19.6434 -7.4226 -0.0004 -0.0003 0.0001 2.6186 22.8327 60.1260 86.9675 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 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 22.8326 60.1260 86.9663 108.2922 128.7326 137.1876 163.8253 174.0175 184.5243 238.0026 298.3593 378.2122 379.5732 425.2206 450.6488 489.0201 518.1797 664.9977 674.6025 720.5991 744.3959 793.6535 841.1868 864.6667 911.1424 930.4223 944.3672 985.6165 1010.6285 1036.9405 1075.6757 1083.9676 1090.4517 1170.4318 1224.8938 1240.2982 1253.3295 1256.6588 1305.3085 1307.9854 1331.9293 1335.3135 1379.2928 1383.3431 1456.7067 1462.4123 3001.7115 3001.8576 3054.5902 3055.0655 3124.0059 3125.0113 3135.7323 3137.3167 11.9097 67.8919 39.3201 7.1895 3.9578 40.4100 25.0284 3.8577 43.6473 3.1057 5.8786 3.2743 6.2523 2.3502 4.0433 5.6903 6.9596 3.0320 5.2594 3.5259 3.5200 4.3519 3.0600 6.2393 2.5548 5.2210 1.7653 1.5819 2.8259 1.3830 2.2218 1.2240 1.6445 1.6465 1.3487 1.1395 1.0983 1.1975 3.5247 1.5172 1.4032 1.5531 1.8987 2.8600 1.0710 1.1107 1.0602 1.0599 1.1016 1.1017 1.0873 1.0887 1.0902 1.0918 0.0037 0.1446 0.1752 0.0497 0.0386 0.4481 0.3958 0.0688 0.8756 0.1037 0.3083 0.2760 0.5307 0.2504 0.4838 0.8017 1.1010 0.7900 1.4102 1.0787 1.1492 1.6151 1.2757 2.7484 1.2496 2.6630 0.9276 0.9054 1.7006 0.8762 1.5146 0.8474 1.1521 1.3289 1.1922 1.0328 1.0165 1.1142 3.5383 1.5293 1.4666 1.6316 2.1283 3.2245 1.3390 1.3996 5.6281 5.6272 6.0557 6.0583 6.2522 6.2643 6.3158 6.3313 0.7914 0.0276 0.0000 1.4742 0.0000 0.0000 0.0690 1.0501 0.0000 0.0000 29.6330 14.5215 0.0050 0.0000 1.9875 0.0000 0.0000 181.3416 0.0015 0.0000 11.6665 4.2922 0.0001 4.0483 71.8482 0.0000 0.0000 12.4927 0.1706 0.0000 53.7784 5.5538 0.0000 0.0000 0.0001 1.2087 8.5867 0.0000 30.1451 0.0000 7.8101 0.0010 3.6069 0.0000 29.9070 0.0000 44.7497 0.0016 0.0001 17.8517 0.0005 2.9438 9.2080 0.0005 35 35 35 35 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.15 -0.03 0.00 -0.11 0.13 0.00 -0.11 0.13 0.00 0.15 -0.03 0.00 -0.09 -0.15 0.00 -0.09 -0.15 0.00 -0.09 -0.15 0.00 -0.09 -0.15 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 -0.02 -0.24 0.00 -0.02 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