Gaussian 09 GINC-KIMIK2072 CBGUSER 000284971 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 439.72299999999984 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11112.inp" -scrdir="/scratch/" chk=000284971.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 000284971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 79 79 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 11 12 13 14 6 9 11 10 12 8 9 13 10 14 15 16 17 18 19 20 21 22 23 24 1.9709 1.9709 1.9709 1.9709 1.4123 1.4019 1.4898 1.4019 1.4898 1.4123 1.4019 1.4898 1.4019 1.4898 1.0923 1.0923 1.1081 1.1065 1.1081 1.1065 1.1065 1.1081 1.1065 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 10 8 8 9 7 7 10 5 5 7 6 6 8 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 11 11 10 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 119.2162 122.049 118.7327 119.2162 122.049 118.7327 119.2162 122.049 118.7327 119.2162 122.049 118.7327 121.5582 119.2197 119.2199 121.5582 119.2198 119.2198 110.429 106.9155 106.2766 113.0493 112.7278 107.0391 110.4291 106.9155 106.2764 113.0492 112.7278 107.0392 110.4289 106.2764 106.9153 112.7279 113.0494 107.0392 110.4292 106.2763 106.9156 112.7278 113.0492 107.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 11 6 6 11 11 6 6 6 9 9 9 5 5 12 12 5 5 5 10 10 10 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 10 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 10 12 10 12 7 15 7 15 1 17 18 1 17 18 8 16 8 16 2 19 20 2 19 20 10 14 10 14 5 15 5 15 3 21 22 3 21 22 6 16 6 16 4 23 24 4 23 24 -1.0997 178.3595 178.3589 -2.1819 1.1264 -178.3331 -178.3503 2.1902 83.1352 -36.5945 -158.1607 -97.4036 142.8666 21.3004 1.1261 -178.3334 -178.3512 2.1893 83.1337 -36.596 -158.1624 -97.4045 142.8657 21.2994 1.0991 -178.3592 -178.3605 2.1812 -1.1261 178.3335 178.3516 -2.1889 -83.1332 158.163 36.5964 97.4047 -21.2991 -142.8657 -1.1258 178.3337 178.3506 -2.1899 -83.1341 158.1621 36.5958 97.405 -21.2987 -142.8651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 5050 NPrTT= 23700 LenC2= 4950 LenP2D= 16906. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.29D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00901 0.00901 0.00901 0.00902 0.01517 0.01518 0.01555 0.01635 0.01973 0.02051 0.02063 0.02064 0.02064 0.04516 0.06951 0.06951 0.06951 0.07291 0.07291 0.07291 0.07390 0.15053 0.15184 0.15184 0.15184 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16766 0.22262 0.22262 0.22262 0.22558 0.23327 0.23943 0.24985 0.24986 0.24993 0.24994 0.26210 0.32664 0.32807 0.32807 0.32807 0.32912 0.32975 0.32975 0.32975 0.33474 0.33474 0.33474 0.33853 0.34545 0.34582 0.40843 0.41358 0.43719 0.44902 0.45303 0.46529 RFO step: Lambda=-7.13816839D-06. 1 2 3 0.00221984 0.00000318 0.00000000 0.00000445 0.00000387 0.00000387 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.89965 3.89966 3.89966 3.89965 2.70339 2.67294 2.83280 2.67294 2.83280 2.70339 2.67294 2.83280 2.67294 2.83280 2.07333 2.07333 2.07584 2.07549 2.07584 2.07549 2.07549 2.07584 2.07549 2.07584 2.07422 2.12682 2.08179 2.07422 2.12682 2.08179 2.07422 2.12682 2.08179 2.07422 2.12682 2.08179 2.13473 2.07420 2.07420 2.13473 2.07420 2.07420 1.95055 1.80721 1.80276 1.98873 1.96555 1.93391 1.95055 1.80721 1.80276 1.98873 1.96554 1.93391 1.95055 1.80276 1.80721 1.96554 1.98873 1.93391 1.95055 1.80276 1.80721 1.96554 1.98873 1.93391 -0.00504 3.10791 3.10791 -0.06233 0.00522 -3.12397 -3.10848 0.04552 1.46661 -0.57452 -2.79638 -1.70375 2.53831 0.31645 0.00522 -3.12397 -3.10848 0.04552 1.46660 -0.57453 -2.79639 -1.70376 2.53829 0.31643 0.00504 -3.10791 -3.10791 0.06233 -0.00522 3.12397 3.10848 -0.04552 -1.46660 2.79639 0.57453 1.70376 -0.31643 -2.53829 -0.00522 3.12397 3.10848 -0.04552 -1.46661 2.79638 0.57452 1.70375 -0.31644 -2.53830 0.00020 0.00020 0.00020 0.00020 -0.00040 0.00017 -0.00037 0.00017 -0.00037 -0.00040 0.00017 -0.00037 0.00017 -0.00037 -0.00011 -0.00011 0.00016 0.00007 0.00016 0.00007 0.00007 0.00016 0.00007 0.00016 -0.00009 -0.00005 0.00014 -0.00009 -0.00005 0.00014 -0.00009 -0.00005 0.00014 -0.00009 -0.00005 0.00014 0.00018 -0.00009 -0.00009 0.00018 -0.00009 -0.00009 -0.00036 0.00003 0.00002 0.00026 0.00033 -0.00034 -0.00036 0.00003 0.00002 0.00026 0.00033 -0.00034 -0.00036 0.00002 0.00003 0.00033 0.00026 -0.00034 -0.00036 0.00002 0.00003 0.00033 0.00026 -0.00034 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 -0.00002 0.00133 0.00133 0.00133 0.00133 0.00008 -0.00023 -0.00064 -0.00023 -0.00064 0.00008 -0.00023 -0.00064 -0.00023 -0.00064 -0.00005 -0.00005 -0.00013 -0.00011 -0.00013 -0.00011 -0.00011 -0.00013 -0.00011 -0.00013 0.00002 0.00011 -0.00014 0.00002 0.00011 -0.00014 0.00002 0.00011 -0.00014 0.00002 0.00011 -0.00014 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00034 -0.00071 -0.00087 0.00047 0.00034 0.00090 -0.00034 -0.00071 -0.00087 0.00047 0.00034 0.00090 -0.00034 -0.00087 -0.00071 0.00034 0.00047 0.00090 -0.00034 -0.00087 -0.00071 0.00034 0.00047 0.00090 0.00018 -0.00025 -0.00025 -0.00069 -0.00019 -0.00005 0.00023 0.00037 0.00017 0.00099 -0.00094 -0.00027 0.00056 -0.00137 -0.00019 -0.00005 0.00023 0.00037 0.00017 0.00099 -0.00094 -0.00027 0.00056 -0.00137 -0.00018 0.00025 0.00025 0.00069 0.00019 0.00005 -0.00023 -0.00037 -0.00017 0.00094 -0.00099 0.00027 0.00137 -0.00056 0.00019 0.00005 -0.00023 -0.00037 -0.00017 0.00094 -0.00099 0.00027 0.00137 -0.00056 0.00145 0.00145 0.00145 0.00145 -0.00087 0.00058 -0.00085 0.00058 -0.00085 -0.00087 0.00058 -0.00085 0.00058 -0.00085 -0.00028 -0.00028 0.00049 0.00023 0.00049 0.00023 0.00023 0.00049 0.00023 0.00049 -0.00043 -0.00028 0.00074 -0.00043 -0.00028 0.00074 -0.00043 -0.00028 0.00074 -0.00043 -0.00028 0.00074 0.00086 -0.00043 -0.00043 0.00086 -0.00043 -0.00043 -0.00153 -0.00022 0.00007 0.00142 0.00206 -0.00218 -0.00153 -0.00022 0.00007 0.00142 0.00206 -0.00218 -0.00153 0.00007 -0.00022 0.00206 0.00142 -0.00218 -0.00153 0.00007 -0.00022 0.00206 0.00142 -0.00218 -0.00101 0.00040 0.00040 0.00180 0.00105 0.00064 -0.00030 -0.00071 -0.00289 -0.00249 -0.00248 -0.00150 -0.00110 -0.00109 0.00105 0.00064 -0.00030 -0.00071 -0.00289 -0.00249 -0.00248 -0.00150 -0.00110 -0.00109 0.00101 -0.00040 -0.00040 -0.00180 -0.00105 -0.00064 0.00030 0.00070 0.00289 0.00248 0.00249 0.00150 0.00109 0.00110 -0.00105 -0.00065 0.00031 0.00071 0.00289 0.00248 0.00249 0.00150 0.00109 0.00110 0.00278 0.00278 0.00278 0.00278 -0.00079 0.00035 -0.00148 0.00035 -0.00148 -0.00079 0.00035 -0.00148 0.00035 -0.00148 -0.00032 -0.00032 0.00036 0.00012 0.00036 0.00012 0.00012 0.00036 0.00012 0.00036 -0.00041 -0.00017 0.00060 -0.00041 -0.00017 0.00060 -0.00041 -0.00017 0.00060 -0.00041 -0.00017 0.00060 0.00081 -0.00041 -0.00041 0.00081 -0.00041 -0.00041 -0.00187 -0.00093 -0.00080 0.00189 0.00239 -0.00130 -0.00187 -0.00093 -0.00080 0.00189 0.00239 -0.00130 -0.00187 -0.00080 -0.00093 0.00239 0.00189 -0.00130 -0.00187 -0.00080 -0.00093 0.00239 0.00189 -0.00130 -0.00082 0.00015 0.00015 0.00111 0.00086 0.00060 -0.00007 -0.00033 -0.00273 -0.00149 -0.00342 -0.00177 -0.00053 -0.00247 0.00086 0.00060 -0.00007 -0.00033 -0.00272 -0.00149 -0.00342 -0.00177 -0.00053 -0.00247 0.00083 -0.00015 -0.00014 -0.00111 -0.00086 -0.00060 0.00007 0.00033 0.00272 0.00342 0.00149 0.00177 0.00246 0.00053 -0.00086 -0.00060 0.00007 0.00033 0.00273 0.00342 0.00149 0.00177 0.00246 0.00053 3.90243 3.90243 3.90243 3.90243 2.70260 2.67329 2.83131 2.67329 2.83131 2.70260 2.67329 2.83131 2.67329 2.83131 2.07301 2.07300 2.07620 2.07561 2.07620 2.07561 2.07561 2.07620 2.07561 2.07620 2.07381 2.12665 2.08240 2.07381 2.12665 2.08239 2.07381 2.12665 2.08239 2.07381 2.12665 2.08240 2.13554 2.07379 2.07379 2.13554 2.07379 2.07379 1.94868 1.80629 1.80195 1.99061 1.96794 1.93262 1.94868 1.80629 1.80195 1.99061 1.96794 1.93262 1.94868 1.80195 1.80629 1.96794 1.99061 1.93262 1.94868 1.80195 1.80629 1.96794 1.99061 1.93262 -0.00586 3.10805 3.10806 -0.06121 0.00608 -3.12337 -3.10855 0.04519 1.46389 -0.57601 -2.79981 -1.70551 2.53777 0.31398 0.00608 -3.12337 -3.10855 0.04519 1.46387 -0.57602 -2.79982 -1.70553 2.53776 0.31397 0.00586 -3.10806 -3.10805 0.06121 -0.00608 3.12337 3.10855 -0.04519 -1.46387 2.79982 0.57602 1.70553 -0.31397 -2.53776 -0.00608 3.12337 3.10855 -0.04519 -1.46388 2.79981 0.57601 1.70552 -0.31398 -2.53777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000396 0.000168 0.006291 0.002221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.807352e-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 R24 1 2 3 4 5 5 5 6 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 14 11 12 13 14 6 9 11 10 12 8 9 13 10 14 15 16 17 18 19 20 21 22 23 24 2.0636 2.0636 2.0636 2.0636 1.4306 1.4145 1.4991 1.4145 1.4991 1.4306 1.4145 1.4991 1.4145 1.4991 1.0972 1.0972 1.0985 1.0983 1.0985 1.0983 1.0983 1.0985 1.0983 1.0985 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002 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 5 5 10 8 8 9 7 7 10 5 5 7 6 6 8 1 1 1 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 9 11 11 10 12 12 9 13 13 10 14 14 7 15 15 8 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 118.8443 121.8579 119.2778 118.8442 121.858 119.2777 118.8442 121.858 119.2777 118.8443 121.8579 119.2778 122.3108 118.8427 118.8428 122.3108 118.8428 118.8427 111.7581 103.5457 103.2903 113.9456 112.6174 110.805 111.7582 103.5456 103.2904 113.9456 112.6173 110.8051 111.7582 103.2903 103.5456 112.6173 113.9456 110.8051 111.7582 103.2903 103.5457 112.6174 113.9456 110.805 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003 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 9 9 11 11 6 6 11 11 6 6 6 9 9 9 5 5 12 12 5 5 5 10 10 10 9 9 13 13 8 8 13 13 8 8 8 9 9 9 7 7 14 14 7 7 7 10 10 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 10 12 10 12 7 15 7 15 1 17 18 1 17 18 8 16 8 16 2 19 20 2 19 20 10 14 10 14 5 15 5 15 3 21 22 3 21 22 6 16 6 16 4 23 24 4 23 -0.2885 178.07 178.0702 -3.5712 0.299 -178.99 -178.1028 2.6081 84.0306 -32.9176 -160.2208 -97.6175 145.4342 18.131 0.299 -178.99 -178.1027 2.6083 84.0299 -32.9183 -160.2215 -97.6185 145.4334 18.1302 0.2885 -178.0702 -178.0701 3.5712 -0.299 178.9901 178.1027 -2.6082 -84.0298 160.2216 32.9183 97.6185 -18.1301 -145.4334 -0.299 178.9901 178.1028 -2.6081 -84.0306 160.2209 32.9177 97.6177 -18.1309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 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0.00107 0.00062 0.00037 -0.00078 0.00055 -0.00014 -0.01156 0.00645 0.00730 0.00856 -0.00485 0.00088 -0.00302 -0.00415 -0.00546 0.01256 0.00918 0.01102 0.02226 -0.00004 -0.01307 0.03151 0.05341 0.02621 -0.03343 -0.00313 0.00432 0.05529 0.04645 0.03083 0.06290 0.02829 0.03068 -0.00836 -0.04897 0.07065 0.00639 -0.08322 -0.11367 -0.03937 -0.03700 -0.04770 -0.07105 -0.02983 -0.01266 0.06325 -0.01084 -0.01537 0.02655 -0.00173 0.19256 0.01560 -0.16881 0.09294 -0.00288 0.18307 0.06970 0.02279 0.07060 -0.03433 -0.05236 0.00528 0.11403 -0.28218 0.24605 -0.25680 0.25602 -0.84953 -0.68762 0.86237 -0.05987 0.53476 -0.70778 -0.50385 0.45921 -0.92515 0.56157 -0.72401 -0.35926 0.30443 0.68028 -1.13470 -0.30549 -0.12976 -0.31834 -0.08292 0.80483 0.33564 -0.50141 0.03952 0.12458 -0.14877 -0.19485 0.10730 0.01279 -1.01880 -0.47110 -0.05697 -0.13399 0.23013 0.10999 0.22279 0.26048 0.07130 0.32786 0.56795 0.38792 0.03275 -0.42917 0.11072 -0.14166 0.08714 -0.11405 -0.08504 0.02465 0.18782 0.02577 -0.15604 0.60637 -0.02185 -0.22604 0.15987 0.18543 -0.54602 -0.21592 0.03822 -0.20781 -0.68473 -0.76262 0.76778 1.03801 0.58508 -0.46411 0.82083 0.96111 1.27622 0.98124 -1.05240 0.45600 -1.09656 0.63353 -0.52833 0.03579 0.82794 -0.69285 0.20656 -0.46037 -0.18921 0.34042 0.38348 -0.05146 0.01463 -0.08879 -0.03163 0.05687 0.06542 0.08441 -0.04606 0.00747 -0.00054 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21401 0.77189 1.31139 1.22274 1.12307 0.50033 0.42261 0.33950 0.02710 0.02376 0.02183 1.21401 0.77189 1.31142 1.22270 1.12308 0.50035 0.42257 0.33951 0.02710 0.02376 0.02183 1.21401 0.77189 1.31143 1.22270 1.12307 0.50036 0.42258 0.33950 0.02710 0.02376 0.02183 1.21401 0.77189 1.31139 1.22275 1.12306 0.50033 0.42262 0.33950 0.02710 0.02376 0.02183 1.17435 0.81386 0.75671 0.37314 0.90989 0.87618 0.81875 -0.14944 -0.08492 0.07309 1.17435 0.81386 0.75671 0.37314 0.90990 0.87617 0.81875 -0.14943 -0.08492 0.07308 1.17435 0.81386 0.75671 0.37314 0.90990 0.87617 0.81875 -0.14943 -0.08493 0.07309 1.17435 0.81386 0.75671 0.37314 0.90989 0.87618 0.81875 -0.14944 -0.08493 0.07309 1.17436 0.81389 0.75454 0.56352 0.92287 0.89616 0.80819 0.11962 0.19382 0.26180 1.17436 0.81389 0.75454 0.56352 0.92287 0.89616 0.80819 0.11962 0.19382 0.26180 1.17433 0.81408 0.71254 0.95650 0.91219 0.89371 0.83119 0.19294 0.25171 0.20071 1.17433 0.81408 0.71254 0.95650 0.91223 0.89367 0.83119 0.19301 0.25164 0.20070 1.17433 0.81408 0.71254 0.95650 0.91223 0.89367 0.83119 0.19302 0.25164 0.20070 1.17433 0.81408 0.71254 0.95650 0.91219 0.89372 0.83118 0.19294 0.25172 0.20070 0.51663 0.23477 0.51663 0.23477 0.50445 0.18822 0.50850 0.18902 0.50445 0.18822 0.50850 0.18902 0.50850 0.18902 0.50445 0.18822 0.50850 0.18902 0.50445 0.18822 0.0000 0.0000 0.0000 0.0000 -132.0823 -130.6219 -113.7821 -0.0003 0.0022 -11.0603 -6.5868 -5.1265 11.7134 -0.0003 0.0022 -11.0603 -0.0037 -0.0072 -0.0029 -0.0009 -0.0022 -0.0013 -0.0012 -0.0022 -0.0014 -0.0005 -5468.2797 -2731.0915 -491.2011 -0.1656 0.1140 -0.2402 -136.0482 0.0877 -135.8812 -1448.6911 -879.6855 -466.5975 -57.3919 0.0328 -0.0602 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069191 0.000000 6.651101 8.362651 0.000000 8.362644 6.651105 5.069190 0.000000 2.966320 3.712167 5.027936 5.501019 0.000000 3.712171 2.966322 5.501023 5.027928 1.430572 0.000000 5.027926 5.501024 2.966322 3.712172 2.477940 2.861246 0.000000 5.501019 5.027937 3.712166 2.966321 2.861245 2.477940 1.430572 0.000000 3.815607 4.931023 3.815617 4.931024 1.414460 2.449412 1.414460 2.449412 0.000000 4.931024 3.815617 4.931021 3.815608 2.449412 1.414460 2.449412 1.414460 2.795336 0.000000 2.063608 3.802259 6.137442 6.918586 1.499052 2.560759 3.833312 4.359427 2.514308 3.839741 0.000000 3.802274 2.063609 6.918589 6.137430 2.560761 1.499052 4.359428 3.833311 3.839742 2.514307 3.014059 0.000000 6.137427 6.918591 2.063609 3.802274 3.833311 4.359428 1.499052 2.560761 2.514307 3.839742 5.023172 5.858056 0.000000 6.918585 6.137442 3.802258 2.063608 4.359428 3.833312 2.560760 1.499052 3.839741 2.514308 5.858055 5.023172 3.014060 0.000000 3.866145 5.698031 3.866162 5.698035 2.168348 3.440845 2.168349 3.440845 1.097159 3.892426 2.699656 4.724199 2.699656 4.724198 0.000000 5.698036 3.866161 5.698029 3.866147 3.440845 2.168349 3.440845 2.168348 3.892426 1.097159 4.724198 2.699656 4.724199 2.699656 4.989546 0.000000 2.554808 3.028631 7.117562 7.301041 2.188724 2.779587 4.607884 4.916114 3.394391 4.153359 1.098488 2.736131 5.876847 6.388823 3.682641 4.873527 0.000000 2.550843 4.626818 6.152172 7.262906 2.172503 3.462135 4.049282 4.864493 2.645984 4.603848 1.098304 4.070739 4.987704 6.343645 2.389998 5.570044 1.808314 0.000000 3.028652 2.554806 7.301044 7.117550 2.779592 2.188724 4.916114 4.607881 4.153363 3.394387 2.736138 1.098488 6.388823 5.876843 4.873531 3.682637 2.387983 3.823205 0.000000 4.626842 2.550845 7.262906 6.152149 3.462136 2.172502 4.864491 4.049277 4.603849 2.645979 4.070741 1.098304 6.343643 4.987699 5.570045 2.389991 3.823199 5.135487 1.808315 0.000000 6.152146 7.262909 2.550845 4.626842 4.049278 4.864491 2.172502 3.462137 2.645979 4.603849 4.987699 6.343644 1.098304 4.070742 2.389991 5.570046 5.876918 4.712340 6.773847 6.969889 0.000000 7.117548 7.301047 2.554806 3.028652 4.607881 4.916115 2.188724 2.779592 3.394387 4.153363 5.876843 6.388824 1.098488 2.736139 3.682636 4.873532 6.635375 5.876915 7.051997 6.773847 1.808315 0.000000 7.262906 6.152170 4.626818 2.550843 4.864492 4.049281 3.462135 2.172503 4.603848 2.645983 6.343644 4.987703 4.070740 1.098304 5.570045 2.389997 6.773848 6.969892 5.876914 4.712339 5.135487 3.823206 0.000000 7.301040 7.117562 3.028630 2.554808 4.916114 4.607883 2.779588 2.188724 4.153360 3.394390 6.388823 5.876846 2.736132 1.098488 4.873528 3.682640 7.051997 6.773849 6.635374 5.876916 3.823200 2.387985 1.808314 0.000000 0.2242870 0.1245921 0.0833176 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= 162 162 162 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 23700 LenC2= 4946 LenP2D= 16814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.62D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -439.861945401394 -439.898002325370 -0.036056923976 -440.044025167698 -0.146022842328 -440.046587579509 -0.002562411811 -440.047328446579 -0.000740867070 -440.047405824138 -0.000077377558 -440.047406188206 -0.000000364068 -440.047406338669 -0.000000150463 -440.047406340431 -0.000000001762 -440.047406340466 -0.000000000035 -440.047406340466 0.000000000000 -440.047406340469 -0.000000000003 -440.047406340 12 4.028660244673e+02 -2.502982558261e+03 9.084032002007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884449. IVT= 101254 IEndB= 101254 NGot= 402653184 MDV= 311014716 LenX= 311014716 LenY= 310987379 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.20052932e-06 -2.84056674e-06 -1.22420585e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.011216419 0.014208475 0.015024043 -0.011213762 -0.014212215 -0.015024536 0.011213600 0.014212141 0.015024616 0.011216528 -0.014207922 -0.015024299 -0.001593530 0.004487213 -0.004117070 -0.001591591 -0.004488051 0.004116234 0.001591618 0.004488958 -0.004116706 0.001593090 -0.004487709 0.004117258 -0.000000174 0.001476918 -0.003098098 0.000000236 -0.001477129 0.003097782 -0.003646305 -0.010160569 -0.022996049 -0.003647724 0.010158885 0.022998020 0.003647765 -0.010158530 -0.022997503 0.003646254 0.010159400 0.022996665 -0.000000303 0.002217047 -0.001765918 0.000000407 -0.002217195 0.001765943 0.002187167 0.002759308 0.004148398 0.001582644 -0.000820600 0.004849973 0.002187412 -0.002758494 -0.004148409 0.001582212 0.000821841 -0.004850158 -0.001582318 -0.000821704 0.004849917 -0.002187475 0.002758015 0.004148299 -0.001582490 0.000821381 -0.004849958 -0.002186842 -0.002759462 -0.004148444 0.022998020 0.008513567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.058348956091 -440.058570238128 -0.000221282038 -440.058570118813 0.000000119315 -440.058572212686 -0.000002093873 -440.058572395171 -0.000000182485 -440.058572402637 -0.000000007466 -440.058572403629 -0.000000000992 -440.058572403658 -0.000000000029 -440.058572403657 0.000000000001 -440.058572404 9 4.023781724541e+02 -2.477322972795e+03 8.957319332118e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884449. IVT= 101254 IEndB= 101254 NGot= 402653184 MDV= 311014716 LenX= 311014716 LenY= 310987379 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= 13530 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 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 -9.974107 -9.974106 -9.974099 -9.974092 -9.959836 -9.959813 -9.959579 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0.530215 0.339290 0.353871 0.299688 0.445733 0.327847 0.515035 0.292423 0.459743 1.319491 0.250743 0.799648 1.157526 1.116762 1.075600 1.307454 0.971408 1.386610 1.120705 1.109192 1.249202 1.060091 1.204598 1.335089 1.235509 1.182024 0.832707 1.237971 1.107403 1.206283 1.390803 1.507694 1.991375 1.147602 1.640748 1.388806 1.189990 2.185380 1.815657 1.696616 2.469554 2.138491 1.876437 1.208633 1.437720 1.563250 1.459900 1.598139 1.796949 1.572075 1.131235 1.225884 1.534377 1.840143 1.097789 1.675025 1.386535 1.131775 1.397509 1.411401 1.227790 1.455084 1.350183 1.456253 1.594230 1.455316 3.046529 3.357536 2.133568 1.992353 2.319780 2.080168 2.277713 2.400974 3.103653 3.129408 3.019211 3.021946 3.157814 3.153635 2.836236 2.736871 2.996153 2.628794 2.782246 2.657711 2.656298 2.939652 2.552867 2.617576 2.662386 2.678322 2.956823 2.945718 3.012617 3.167170 3.266551 57.403587 57.415457 57.391679 57.404366 57.398954 57.397643 57.390372 57.389871 57.395973 57.386027 4.023781724541D+02 PT690.400S 2018-03-29T06:12:02.000+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 21 22 23 24 Br Br Br Br C C C C C C C C C C H H H H H H H H H H 0.021769 0.021771 0.021770 0.021769 0.438395 0.438395 0.438396 0.438399 -0.508762 -0.508767 -0.939895 -0.939899 -0.939898 -0.939894 0.248597 0.248596 0.307331 0.302483 0.307332 0.302483 0.302483 0.307333 0.302483 0.307330 0.00000 -9.95981 -9.95958 -9.95956 -9.94518 -9.94516 -0.83583 -0.79061 -0.76888 -0.76039 -0.75146 -0.72136 -0.72073 -0.67460 -0.65572 -0.62560 -0.60046 -0.58233 -0.53334 -0.49274 -0.47354 -0.44617 -0.42628 -0.41857 -0.40981 -0.40713 -0.40017 -0.39426 -0.39022 -0.38064 -0.37009 -0.36343 -0.34630 -0.34235 -0.32548 -0.26593 -0.26300 -0.25956 -0.25884 -0.25739 -0.25400 -0.25357 -0.24990 -0.24963 -0.24156 -0.12770 -0.10041 -0.08585 -0.06052 -0.04602 -0.01812 0.01943 0.01983 0.02897 0.03270 0.03473 0.03703 0.04346 0.04601 0.04643 0.05188 0.06628 0.08226 0.08456 0.09227 0.09644 0.10778 0.11664 0.12349 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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 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 -9.97411 -9.97411 -9.97410 -9.97409 -9.95984 -9.95981 -9.95958 -9.95956 -9.94518 -9.94516 -0.83583 -0.79061 -0.76888 -0.76039 -0.75146 -0.72136 -0.72073 -0.67460 -0.65572 -0.62560 -0.60046 -0.58233 -0.53334 -0.49274 -0.47354 -0.44617 -0.42628 -0.41857 -0.40981 -0.40713 -0.40017 -0.39426 -0.39022 -0.38064 -0.37009 -0.36343 -0.34630 -0.34235 -0.32548 -0.26593 -0.26300 -0.25956 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21589 0.77047 1.29455 1.20931 1.13732 0.50603 0.43325 0.37654 0.02759 0.02531 0.02225 1.21589 0.77047 1.29460 1.20925 1.13734 0.50606 0.43321 0.37655 0.02759 0.02531 0.02225 1.21589 0.77047 1.29460 1.20926 1.13734 0.50606 0.43321 0.37655 0.02759 0.02531 0.02225 1.21589 0.77047 1.29455 1.20931 1.13732 0.50603 0.43325 0.37654 0.02759 0.02531 0.02225 1.17439 0.81389 0.75683 0.40179 0.90476 0.86830 0.81200 -0.14581 -0.09671 0.07521 1.17439 0.81389 0.75683 0.40179 0.90477 0.86829 0.81200 -0.14581 -0.09671 0.07520 1.17439 0.81389 0.75683 0.40179 0.90477 0.86829 0.81200 -0.14581 -0.09671 0.07520 1.17439 0.81389 0.75683 0.40179 0.90476 0.86830 0.81200 -0.14581 -0.09671 0.07521 1.17439 0.81391 0.75499 0.57631 0.91632 0.89083 0.80396 0.12858 0.18867 0.25819 1.17439 0.81391 0.75499 0.57631 0.91632 0.89083 0.80396 0.12858 0.18867 0.25819 1.17441 0.81407 0.71982 0.93480 0.90751 0.88368 0.81114 0.19041 0.24934 0.21425 1.17441 0.81407 0.71982 0.93480 0.90755 0.88363 0.81114 0.19048 0.24927 0.21424 1.17441 0.81407 0.71982 0.93480 0.90755 0.88363 0.81114 0.19048 0.24927 0.21424 1.17441 0.81407 0.71982 0.93480 0.90750 0.88368 0.81114 0.19041 0.24934 0.21425 0.51386 0.24059 0.51386 0.24059 0.50749 0.18015 0.51081 0.18866 0.50749 0.18015 0.51081 0.18866 0.51081 0.18866 0.50749 0.18015 0.51081 0.18866 0.50749 0.18015 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Br Br C C C C C C C C C C H H H H H H H H H H -0.018502 -0.018502 -0.018502 -0.018502 0.435351 0.435350 0.435350 0.435351 -0.506137 -0.506137 -0.899431 -0.899431 -0.899430 -0.899431 0.245545 0.245545 0.312356 0.300523 0.312356 0.300522 0.300522 0.312356 0.300523 0.312355 0.00000 5.85537261e-08 1.35494984e-07 -2.80443333e-07 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -135.1757 -132.8581 -114.3512 -0.0007 0.0025 -12.1214 -7.7140 -5.3964 13.1105 -0.0007 0.0025 -12.1214 -0.0035 -0.0067 -0.0029 -0.0011 -0.0022 -0.0012 -0.0010 -0.0021 -0.0015 -0.0001 -5806.9112 -2902.5965 -501.3450 -0.1815 0.1230 -0.2671 -148.2421 0.0948 -149.6450 -1547.1430 -933.0524 -493.3692 -61.0348 0.0367 -0.0671 0 -440.0585724 5.49E-9 2.774E-4 -5.7351989,-4.0121054,9.7473043,-0.0005106,0.001849,-9.0119377 C01 [X(C10H10Br4)] 0. 0.0000001 -0.0000003 @ -0.000012934 0.000084272 0.000209139 -0.000012868 -0.000084306 -0.000209137 0.000012868 0.000084302 0.000209125 0.000012916 -0.000084248 -0.000209133 -0.000552047 -0.000058241 0.000115073 -0.000552038 0.000058013 -0.000115056 0.000552058 -0.000058184 0.000115192 0.000552059 0.000058364 -0.000115118 0.000000004 -0.000035164 0.000040271 -0.000000014 0.000035172 -0.000040324 0.000795893 -0.000441219 0.000065111 0.000795740 0.000441486 -0.000065200 -0.000795743 -0.000441498 0.000065204 -0.000795891 0.000441276 -0.000065128 0.000000008 -0.000096351 0.000058470 -0.000000025 0.000096359 -0.000058468 -0.000206228 0.000058218 -0.000207610 -0.000259211 0.000023401 -0.000125173 -0.000206228 -0.000058302 0.000207625 -0.000259191 -0.000023510 0.000125171 0.000259201 0.000023494 -0.000125180 0.000206233 0.000058317 -0.000207636 0.000259229 -0.000023397 0.000125187 0.000206209 -0.000058254 0.000207596 439.72299999999984 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000284971 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10Br4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 439.72299999999984 0 1 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8016.inp" -scrdir="/scratch/" chk=000284971-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 79 79 12 12 12 12 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000803 0.000280 0.008769 0.004095 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.226110e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 739.1542878423 164 356 164 49 49 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069191 0.000000 6.651101 8.362650 0.000000 8.362644 6.651105 5.069190 0.000000 2.966321 3.712166 5.027936 5.501019 0.000000 3.712172 2.966322 5.501022 5.027928 1.430572 0.000000 5.027927 5.501024 2.966322 3.712172 2.477940 2.861245 0.000000 5.501019 5.027937 3.712166 2.966321 2.861245 2.477940 1.430573 0.000000 3.815607 4.931023 3.815617 4.931025 1.414460 2.449412 1.414460 2.449412 0.000000 4.931024 3.815618 4.931021 3.815608 2.449411 1.414460 2.449412 1.414460 2.795337 0.000000 2.063609 3.802258 6.137442 6.918586 1.499052 2.560759 3.833311 4.359428 2.514308 3.839741 0.000000 3.802274 2.063609 6.918589 6.137430 2.560760 1.499052 4.359428 3.833311 3.839742 2.514307 3.014059 0.000000 6.137428 6.918592 2.063608 3.802274 3.833311 4.359428 1.499052 2.560761 2.514307 3.839742 5.023172 5.858056 0.000000 6.918586 6.137443 3.802258 2.063608 4.359428 3.833312 2.560760 1.499052 3.839742 2.514308 5.858055 5.023172 3.014060 0.000000 3.866145 5.698030 3.866162 5.698035 2.168349 3.440845 2.168349 3.440845 1.097158 3.892426 2.699656 4.724199 2.699656 4.724199 0.000000 5.698036 3.866162 5.698029 3.866147 3.440845 2.168349 3.440845 2.168348 3.892427 1.097159 4.724198 2.699656 4.724199 2.699656 4.989546 0.000000 2.554808 3.028631 7.117562 7.301042 2.188725 2.779587 4.607883 4.916114 3.394391 4.153360 1.098488 2.736131 5.876847 6.388823 3.682641 4.873528 0.000000 2.550844 4.626818 6.152172 7.262906 2.172504 3.462135 4.049282 4.864493 2.645984 4.603848 1.098304 4.070739 4.987704 6.343645 2.389998 5.570045 1.808313 0.000000 3.028652 2.554807 7.301044 7.117551 2.779592 2.188725 4.916114 4.607881 4.153363 3.394388 2.736138 1.098488 6.388824 5.876843 4.873531 3.682637 2.387984 3.823205 0.000000 4.626841 2.550846 7.262905 6.152149 3.462136 2.172502 4.864491 4.049277 4.603849 2.645979 4.070741 1.098304 6.343643 4.987699 5.570045 2.389991 3.823199 5.135486 1.808315 0.000000 6.152146 7.262909 2.550845 4.626842 4.049277 4.864491 2.172502 3.462137 2.645979 4.603849 4.987699 6.343643 1.098304 4.070742 2.389991 5.570046 5.876917 4.712340 6.773847 6.969889 0.000000 7.117549 7.301046 2.554807 3.028651 4.607881 4.916114 2.188724 2.779592 3.394387 4.153362 5.876843 6.388824 1.098488 2.736139 3.682636 4.873531 6.635375 5.876915 7.051998 6.773847 1.808315 0.000000 7.262906 6.152170 4.626818 2.550843 4.864492 4.049281 3.462135 2.172503 4.603849 2.645983 6.343644 4.987703 4.070740 1.098303 5.570044 2.389996 6.773848 6.969892 5.876915 4.712339 5.135487 3.823205 0.000000 7.301040 7.117562 3.028630 2.554807 4.916113 4.607883 2.779587 2.188724 4.153360 3.394390 6.388822 5.876846 2.736132 1.098488 4.873528 3.682640 7.051997 6.773849 6.635374 5.876916 3.823200 2.387984 1.808314 0.000000 C10H10Br4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 439.72299999999984 AuxInfo=1/0/N:9,10,11,13,12,14,5,7,6,8,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)/CRV:1.3,2.3,7.3,8.3,9.3,10.3/rA:24BrBrBrBrC3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s1s5;s2s6;s3s7;s4s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.2242870 0.1245921 0.0833176 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= 5050 NPrTT= 23700 LenC2= 4946 LenP2D= 16814. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 164 RedAO= T EigKep= 4.62D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -439.896333153562 -439.918284646939 -0.021951493377 -440.053952583495 -0.135667936556 -440.057537232014 -0.003584648519 -440.058396488505 -0.000859256491 -440.058496276133 -0.000099787628 -440.058498803702 -0.000002527570 -440.058499004893 -0.000000201190 -440.058499017362 -0.000000012469 -440.058499017719 -0.000000000357 -440.058499017706 0.000000000013 -440.058499017725 -0.000000000019 -440.058499018 12 4.023780457257e+02 -2.477322945903e+03 8.957321133169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 402653184 MDV= 311014452 LenX= 311014452 LenY= 310987115 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790545. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 74 vectors produced by pass 0 Test12= 7.51D-15 1.33D-09 XBig12= 5.55D+02 1.33D+01. AX will form 74 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.51D-15 1.33D-09 XBig12= 1.17D+02 2.28D+00. 72 vectors produced by pass 2 Test12= 7.51D-15 1.33D-09 XBig12= 4.45D-01 8.80D-02. 72 vectors produced by pass 3 Test12= 7.51D-15 1.33D-09 XBig12= 1.93D-04 1.72D-03. 55 vectors produced by pass 4 Test12= 7.51D-15 1.33D-09 XBig12= 3.08D-08 2.17D-05. 4 vectors produced by pass 5 Test12= 7.51D-15 1.33D-09 XBig12= 1.95D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 7.51D-15 1.33D-09 XBig12= 8.37D-16 7.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 352 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.398 0.017 206.625 -0.002 -11.598 119.969 410.759 0.000 367.686 0.001 -26.545 232.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1250.400S 2018-03-29T06:17:25.000+02:00 -9.97410 -9.97410 -9.97410 -9.97409 -9.95984 -9.95982 -9.95959 -9.95957 -9.94518 -9.94516 -0.83582 -0.79061 -0.76887 -0.76038 -0.75145 -0.72136 -0.72072 -0.67460 -0.65572 -0.62560 -0.60046 -0.58233 -0.53334 -0.49273 -0.47353 -0.44617 -0.42628 -0.41857 -0.40981 -0.40713 -0.40018 -0.39426 -0.39021 -0.38064 -0.37008 -0.36343 -0.34630 -0.34235 -0.32549 -0.26593 -0.26300 -0.25955 -0.25883 -0.25738 -0.25398 -0.25356 -0.24989 -0.24962 -0.24155 -0.12770 -0.10041 -0.08585 -0.06052 -0.04602 -0.01812 0.01944 0.01991 0.02901 0.03270 0.03476 0.03722 0.04362 0.04602 0.04645 0.05204 0.06627 0.08224 0.08466 0.09231 0.09645 0.10780 0.11664 0.12350 0.13319 0.13526 0.13651 0.13742 0.14268 0.15491 0.17531 0.18786 0.20396 0.21165 0.22392 0.24940 0.25362 0.26857 0.27069 0.27523 0.28375 0.29329 0.29604 0.30763 0.32376 0.33615 0.34160 0.35163 0.36001 0.36153 0.37947 0.38329 0.38685 0.38896 0.39030 0.39722 0.39909 0.41429 0.42399 0.42440 0.42688 0.44476 0.44817 0.45944 0.47158 0.48040 0.48247 0.48384 0.49129 0.49579 0.51427 0.53088 0.53271 0.54706 0.55754 0.60184 0.60515 0.70787 0.71757 0.71904 0.73033 0.84611 0.90843 0.90916 0.92462 0.95231 0.98344 1.00079 1.05551 1.06791 1.07374 1.09551 1.10647 1.12040 1.12580 1.13520 1.16710 1.26076 1.26267 1.27050 1.39116 5.85332 6.08275 6.79324 7.07629 22.27034 22.47556 22.56397 22.56426 22.56699 22.59303 22.60844 22.66583 22.67355 22.77532 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Br Br Br Br C C C C C C C C C C H H H H H H H H H H -0.018513 -0.018513 -0.018512 -0.018513 0.435344 0.435344 0.435344 0.435345 -0.506010 -0.506010 -0.899447 -0.899447 -0.899448 -0.899448 0.245514 0.245513 0.312348 0.300517 0.312348 0.300516 0.300517 0.312348 0.300517 0.312348 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 Br Br Br Br C C C C C C C C C C -0.018513 -0.018513 -0.018512 -0.018513 0.435344 0.435344 0.435344 0.435345 -0.260496 -0.260497 -0.286583 -0.286583 -0.286583 -0.286583 0.00000 -1.48931502e-06 -4.89671238e-07 3.73058743e-07 2.47397526e+02 1.71020474e-02 2.06624913e+02 -2.20253433e-03 -1.15975533e+01 1.19969263e+02 -7.2713 -2.6594 -2.5126 -0.0003 0.0004 0.0004 22.5888 25.2460 28.2533 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5888 25.2460 28.2205 35.8481 63.2589 68.6077 82.1994 82.4949 161.4573 206.5788 234.4963 288.7654 298.0356 323.6178 329.7258 431.0834 454.2021 476.3593 508.4555 520.9978 548.7016 570.3538 606.9307 700.3236 725.1868 733.0899 782.0500 801.7702 876.0003 879.5197 914.8330 915.1063 915.6846 917.9418 1081.6117 1095.7241 1106.3385 1108.2276 1129.7890 1211.9444 1212.0190 1212.4529 1217.1546 1224.5382 1225.4839 1291.9592 1297.5482 1391.9567 1405.6248 1458.9632 1463.1431 1479.7630 1480.1871 1503.3682 1568.1570 1616.5087 3071.7462 3071.7951 3073.2314 3073.4865 3124.9525 3127.9845 3154.2119 3154.4452 3157.3368 3157.6754 43.1089 33.2443 54.6319 18.7314 7.7533 8.0506 18.3476 5.5052 8.0421 7.3208 5.5050 2.4028 2.2945 2.4321 8.7452 3.6183 3.6323 8.4078 3.2543 5.6046 6.3689 4.1872 6.1024 4.4532 6.7843 5.4469 2.9944 2.5105 1.5383 1.3698 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