Gaussian 09 GINC-KIMIK2132 CBGUSER 000074391 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.54710319999992 0 1 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26837.inp" -scrdir="/scratch/" chk=000074391.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000074391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 1 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 (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 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 12 5 6 5 7 13 14 15 16 8 9 17 18 10 19 11 20 12 21 12 22 1.7785 1.3394 1.4269 1.3608 1.5239 1.5229 1.0964 1.0969 1.0963 1.0963 1.395 1.3949 1.094 1.0943 1.3948 1.086 1.395 1.0865 1.3949 1.086 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 13 3 3 3 4 4 15 3 3 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 14 13 14 14 4 15 16 15 16 16 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 117.0718 113.6052 109.3448 108.8572 110.0012 107.7121 107.0998 108.6944 112.4993 108.6502 109.2263 109.1297 108.5906 120.0008 120.0054 119.9938 112.0046 107.7699 107.3427 111.5912 110.0665 107.8776 120.0041 122.3546 117.6158 119.9993 120.3162 119.6845 119.9988 120.055 119.9449 120.0006 120.0137 119.9857 120.0029 119.9937 120.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 5 5 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 15 16 8 9 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 10 150.5715 29.4781 -90.7863 29.9952 -149.9682 -59.0928 63.9904 -177.4327 177.607 -59.3098 59.2671 60.9138 -176.003 -57.4261 -60.8618 60.065 179.8039 62.0787 -176.9945 -57.2556 178.4849 -60.5883 59.1506 -179.9666 1.9129 -0.0032 -178.1237 179.9651 0.0125 0.0017 -179.9509 0.0048 -179.5943 178.213 -1.3861 -0.0018 -179.9895 179.9511 -0.0366 -179.9718 -0.0048 -0.3722 179.5947 179.9702 0.0033 -0.042 179.9911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23286 LenC2= 4272 LenP2D= 14540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.57D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00389 0.00454 0.00478 0.01842 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02160 0.02174 0.02219 0.03523 0.04654 0.04948 0.05651 0.05836 0.05862 0.08506 0.11063 0.12073 0.13587 0.14407 0.15907 0.15998 0.16002 0.16006 0.16078 0.18774 0.21943 0.22058 0.22246 0.22562 0.23118 0.24137 0.24993 0.25379 0.30016 0.30162 0.31450 0.34029 0.34101 0.34116 0.34203 0.34341 0.34618 0.35227 0.35276 0.35417 0.35897 0.40945 0.42317 0.42677 0.46363 0.46637 0.46820 0.49751 0.52203 0.56043 RFO step: Lambda=-3.59891218D-07. 1 2 3 0.00168341 0.00000168 0.00000000 0.00000119 0.00000085 0.00000085 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 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 3.59175 2.66763 2.78762 2.65397 2.89107 2.88825 2.08949 2.09518 2.09470 2.09509 2.67925 2.68034 2.07685 2.07781 2.67298 2.06587 2.66022 2.06696 2.65009 2.06708 2.66063 2.06679 2.05794 1.98381 1.90529 1.89593 1.92032 1.88066 1.87448 1.85736 1.91904 1.91418 1.93110 1.93288 1.90881 2.17127 2.01262 2.09929 1.92941 1.83679 1.82848 1.95751 1.96252 1.94061 2.08863 2.11779 2.07676 2.09776 2.07374 2.11169 2.07489 2.11348 2.09481 2.06884 2.11788 2.09647 2.07537 2.07085 2.13696 3.10531 1.01323 -1.08633 0.00549 -3.13883 -1.11605 0.96819 3.08776 3.01621 -1.18274 0.93683 0.97725 3.06149 -1.10213 -1.16964 0.87436 3.07677 0.97305 3.01705 -1.06372 3.01161 -1.22757 0.97484 3.14097 -0.00409 0.00223 3.14036 -3.14095 0.00176 -0.00197 3.14074 -0.00117 3.13930 -3.13938 0.00109 0.00063 -3.14008 3.14109 0.00037 3.14154 -0.00017 0.00106 -3.14065 -3.14127 0.00044 -0.00055 3.14117 -0.00016 0.00033 0.00003 0.00012 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00002 0.00004 -0.00005 -0.00005 0.00005 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00003 0.00003 0.00000 -0.00005 0.00003 0.00001 -0.00005 -0.00003 0.00007 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 0.00031 -0.00015 0.00011 -0.00003 0.00014 0.00003 0.00000 0.00000 0.00012 0.00007 -0.00001 -0.00004 -0.00005 -0.00010 -0.00003 0.00003 -0.00001 -0.00004 -0.00001 -0.00010 -0.00001 -0.00020 0.00028 -0.00054 0.00024 0.00006 -0.00029 0.00026 -0.00007 0.00000 -0.00002 -0.00002 -0.00009 0.00018 0.00014 -0.00023 0.00009 0.00025 0.00030 -0.00008 -0.00035 -0.00040 0.00034 -0.00003 -0.00042 0.00045 -0.00009 -0.00003 0.00011 -0.00010 0.00011 -0.00001 -0.00007 0.00007 0.00000 -0.00012 -0.00007 0.00019 0.00099 0.00105 0.00084 -0.00023 -0.00039 0.00108 0.00103 0.00119 0.00121 0.00115 0.00131 0.00106 0.00101 0.00117 -0.00013 0.00019 0.00005 -0.00059 -0.00027 -0.00041 -0.00041 -0.00009 -0.00023 -0.00010 -0.00003 0.00008 0.00015 0.00017 0.00014 0.00001 -0.00001 -0.00008 -0.00003 -0.00014 -0.00009 -0.00009 -0.00002 -0.00007 0.00000 -0.00008 0.00000 -0.00013 -0.00005 0.00016 0.00009 0.00010 0.00002 -0.00045 0.00045 0.00013 0.00020 0.00003 0.00003 0.00003 -0.00004 0.00005 -0.00007 -0.00004 0.00005 0.00001 0.00003 0.00002 0.00004 0.00006 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00003 -0.00019 0.00017 0.00012 -0.00019 0.00009 0.00000 0.00046 -0.00013 0.00013 0.00003 -0.00034 -0.00015 -0.00023 0.00011 0.00012 -0.00001 -0.00001 0.00059 -0.00024 -0.00018 -0.00009 -0.00009 -0.00006 0.00015 0.00000 -0.00006 0.00007 -0.00006 0.00011 -0.00004 -0.00017 0.00014 0.00003 -0.00014 -0.00007 0.00021 0.00118 0.00094 0.00112 -0.00034 -0.00009 -0.00001 0.00013 -0.00026 0.00024 0.00038 -0.00002 0.00007 0.00021 -0.00018 0.00039 0.00023 -0.00023 0.00034 0.00018 -0.00028 0.00030 0.00013 -0.00032 0.00004 -0.00008 -0.00023 -0.00034 -0.00011 -0.00008 0.00014 0.00016 0.00012 0.00001 0.00024 0.00013 0.00006 -0.00005 0.00003 -0.00008 0.00005 0.00007 0.00016 0.00019 -0.00014 -0.00016 -0.00003 -0.00006 -0.00104 0.00076 -0.00002 0.00031 0.00000 0.00017 0.00006 -0.00004 0.00005 0.00006 0.00004 0.00005 -0.00004 -0.00002 -0.00008 0.00001 0.00009 -0.00002 -0.00002 -0.00002 -0.00014 -0.00002 -0.00017 0.00009 -0.00037 0.00035 -0.00012 -0.00020 0.00026 0.00040 -0.00013 0.00012 0.00001 -0.00042 0.00003 -0.00009 -0.00012 0.00021 0.00025 0.00029 0.00051 -0.00059 -0.00058 0.00026 -0.00012 -0.00048 0.00059 -0.00009 -0.00009 0.00018 -0.00016 0.00022 -0.00006 -0.00024 0.00021 0.00003 -0.00026 -0.00014 0.00040 0.00217 0.00199 0.00196 -0.00057 -0.00049 0.00107 0.00116 0.00092 0.00144 0.00153 0.00129 0.00113 0.00122 0.00098 0.00026 0.00041 -0.00018 -0.00025 -0.00009 -0.00069 -0.00011 0.00004 -0.00055 -0.00006 -0.00011 -0.00015 -0.00020 0.00006 0.00007 0.00015 0.00015 0.00004 -0.00002 0.00010 0.00003 -0.00004 -0.00008 -0.00004 -0.00008 -0.00003 0.00007 0.00003 0.00013 0.00003 -0.00007 0.00007 -0.00003 3.59070 2.66839 2.78761 2.65428 2.89107 2.88842 2.08955 2.09515 2.09475 2.09515 2.67929 2.68039 2.07681 2.07780 2.67290 2.06588 2.66031 2.06694 2.65007 2.06706 2.66050 2.06677 2.05777 1.98391 1.90493 1.89629 1.92020 1.88046 1.87474 1.85775 1.91891 1.91430 1.93111 1.93245 1.90884 2.17118 2.01250 2.09950 1.92966 1.83707 1.82900 1.95692 1.96195 1.94086 2.08851 2.11731 2.07735 2.09767 2.07365 2.11187 2.07473 2.11370 2.09476 2.06860 2.11809 2.09650 2.07511 2.07071 2.13736 3.10748 1.01523 -1.08437 0.00492 -3.13932 -1.11498 0.96935 3.08868 3.01765 -1.18121 0.93812 0.97838 3.06271 -1.10114 -1.16938 0.87477 3.07659 0.97280 3.01696 -1.06441 3.01150 -1.22753 0.97429 3.14091 -0.00420 0.00208 3.14016 -3.14089 0.00182 -0.00182 3.14089 -0.00112 3.13928 -3.13929 0.00112 0.00059 -3.14016 3.14104 0.00029 3.14152 -0.00010 0.00110 -3.14052 -3.14125 0.00037 -0.00048 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000044 0.004626 0.001683 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.673044e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 7 12 5 6 5 7 13 14 15 16 8 9 17 18 10 19 11 20 12 21 12 22 1.9007 1.4116 1.4751 1.4044 1.5299 1.5284 1.1057 1.1087 1.1085 1.1087 1.4178 1.4184 1.099 1.0995 1.4145 1.0932 1.4077 1.0938 1.4024 1.0939 1.4079 1.0937 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 5 7 7 13 3 3 3 4 4 15 3 3 8 1 1 1 4 4 17 6 6 10 6 6 11 8 8 12 9 9 12 2 2 10 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 7 13 14 13 14 14 4 15 16 15 16 16 8 9 9 4 17 18 17 18 18 10 19 19 11 20 20 12 21 21 12 22 22 10 11 11 117.9113 113.6641 109.1652 108.6289 110.0262 107.7537 107.3996 106.4187 109.9526 109.6743 110.6438 110.7457 109.3669 124.4048 115.3147 120.2803 110.5472 105.24 104.7644 112.157 112.4443 111.1885 119.6697 121.3405 118.9895 120.1928 118.8164 120.9907 118.8823 121.0937 120.024 118.5357 121.3454 120.1189 118.9098 118.6511 122.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 6 6 5 5 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 3 3 9 9 3 3 8 8 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 5 5 5 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 15 16 8 9 3 15 16 3 15 16 3 15 16 1 17 18 1 17 18 1 17 18 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 2 11 2 11 2 10 2 177.9212 58.0539 -62.2419 0.3146 -179.8418 -63.945 55.473 176.9156 172.8159 -67.7662 53.6764 55.9923 175.4102 -63.1472 -67.0156 50.0969 176.286 55.7516 172.8641 -60.9468 172.5527 -70.3348 55.8543 179.9641 -0.2341 0.1278 179.9297 -179.9631 0.1006 -0.1126 179.9511 -0.0669 179.8687 -179.8734 0.0622 0.036 -179.9136 179.9709 0.0213 179.9973 -0.0096 0.061 -179.9459 -179.9816 0.0252 -0.0314 -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 0 178.54710319999992 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.363361 0.000000 3.732482 5.489990 0.000000 2.740772 7.599481 2.398438 0.000000 3.203700 6.269319 1.426948 1.523924 0.000000 4.278020 4.129174 1.360816 3.608837 2.378122 0.000000 1.778503 7.697701 2.924107 1.522878 2.549531 3.937161 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S 0.74381 1.22408 0.97351 1.01236 1.07951 0.92246 1.80208 1.79822 1.78859 0.22761 0.22779 0.22832 0.91239 0.86438 0.74534 0.94729 0.88413 0.64267 1.13092 0.86137 1.02343 0.90598 1.14878 1.40082 1.39773 0.33675 0.48599 0.48281 1.13217 0.85951 0.93384 0.88993 1.02596 1.29844 1.16118 0.18902 0.42600 0.34277 1.17425 0.81418 0.72680 0.60404 0.88399 0.86182 0.93882 0.10981 0.05418 0.22863 1.17433 0.81418 0.74528 0.60423 0.83762 0.94329 0.83979 0.04543 0.16495 0.11336 1.17436 0.81402 0.77729 0.24902 0.78986 0.88991 0.89822 -0.01101 -0.00342 0.04009 1.17431 0.81417 0.73087 0.75864 0.97000 0.87412 0.80755 0.26833 0.12255 0.10382 1.17428 0.81414 0.74944 0.50627 0.91223 0.87106 0.87579 0.04282 0.20903 0.16811 1.17431 0.81412 0.75045 0.52537 0.90976 0.85244 0.88438 0.07299 0.15885 0.20352 1.17431 0.81411 0.74898 0.53996 0.91319 0.85636 0.87733 0.10236 0.16165 0.19961 1.17432 0.81415 0.75171 0.52044 0.91316 0.86991 0.86285 0.08593 0.20290 0.15580 1.17438 0.81404 0.77951 0.26138 0.71940 0.91113 0.91098 0.04104 0.04793 0.03145 0.51300 0.26093 0.51350 0.26022 0.51490 0.25456 0.52193 0.25788 0.51140 0.20155 0.51559 0.21261 0.51950 0.22395 0.51501 0.23202 0.51513 0.23251 0.51451 0.22997 -2.5979 1.8358 0.7120 3.2598 -77.9811 -75.7413 -76.6364 -4.5542 -2.7055 -8.1696 -1.1948 1.0450 0.1499 -4.5542 -2.7055 -8.1696 21.3510 37.6745 24.8432 37.7150 27.3015 31.1706 38.8323 8.6857 10.6362 1.3315 -3197.4318 -560.2611 -389.9591 -121.5706 -119.1126 -133.3506 -38.7980 -88.1069 -36.1542 -623.0459 -594.5536 -146.6948 -61.3237 -34.9708 -38.5808 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.54710319999992 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.701404 0.000000 4.006517 5.606191 0.000000 2.826256 7.899717 2.406742 0.000000 3.328209 6.498442 1.475147 1.529888 0.000000 4.985681 4.205299 1.404419 3.730016 2.467391 0.000000 1.900671 8.355336 2.962591 1.528398 2.560001 4.257644 0.000000 5.445032 3.712669 2.496544 4.398124 2.899145 1.417799 5.091289 0.000000 5.935695 3.705503 2.384889 4.779668 3.739470 1.418376 5.077263 2.459661 0.000000 6.692705 2.423518 3.765415 5.804619 4.312990 2.448733 6.429775 1.414480 2.833157 0.000000 7.094841 2.425078 3.690184 6.095461 4.915545 2.449857 6.414766 2.841248 1.407727 2.463158 0.000000 7.395793 1.411649 4.194988 6.494714 5.113697 2.793651 6.965633 2.425615 2.420256 1.402366 1.407946 0.000000 2.965115 8.657869 3.370597 1.105712 2.161909 4.590455 2.171649 5.020675 5.753712 6.432236 7.016302 7.274649 0.000000 3.798466 8.110252 2.595712 1.108723 2.157196 3.947394 2.144459 4.791734 4.810145 6.154877 6.165269 6.706880 1.784672 0.000000 2.863521 6.443165 2.126201 2.182892 1.108469 2.749843 2.794901 2.829734 4.073544 4.179532 5.103468 5.115473 2.561670 3.086651 0.000000 4.272984 6.487471 2.122840 2.184340 1.108676 2.775314 3.516360 2.880094 4.089592 4.231195 5.130421 5.156950 2.471214 2.525548 1.809125 0.000000 2.432811 7.759708 2.605404 2.193366 2.776260 3.792017 1.099020 4.818349 4.362184 6.055362 5.695017 6.394415 3.098912 2.574964 3.034483 3.820417 0.000000 2.426250 9.390867 3.924593 2.197309 3.521839 5.267692 1.099531 6.154381 6.000636 7.499430 7.369258 7.997431 2.549659 2.483965 3.828565 4.363148 1.813930 0.000000 5.110748 4.587065 2.789047 4.114849 2.594683 2.194901 4.952012 1.093209 3.458034 2.166728 3.934357 3.412289 4.517844 4.651101 2.331402 2.395197 4.911481 6.004392 0.000000 5.963332 4.602752 2.565052 4.764683 4.037468 2.168809 4.880281 3.441280 1.093790 3.926718 2.182593 3.422984 5.822827 4.636753 4.511263 4.512742 4.039721 5.674971 4.352213 0.000000 7.282651 2.647908 4.676778 6.512959 4.986777 3.448431 7.202923 2.189834 3.926795 1.093854 3.446186 2.167543 7.011013 6.935796 4.721403 4.780044 6.925051 8.283809 2.509288 5.020453 0.000000 7.924771 2.649832 4.570176 6.965177 5.887046 3.449883 7.179675 3.934738 2.186248 3.445827 1.093696 2.173448 7.936192 6.952217 6.114767 6.137305 6.364624 8.075933 5.027736 2.539857 4.335336 0.000000 2.0411542 0.2802769 0.2744807 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= 143 143 144 144 144 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 23286 LenC2= 4192 LenP2D= 14175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.64D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -983.157292307646 -983.210993603629 -0.053701295984 -983.311107233912 -0.100113630283 -983.312086741066 -0.000979507154 -983.325756487563 -0.013669746496 -983.326523262572 -0.000766775009 -983.326532110615 -0.000008848043 -983.326537363771 -0.000005253156 -983.326549446135 -0.000012082364 -983.326549829021 -0.000000382885 -983.326549742398 0.000000086623 -983.326549994296 -0.000000251898 -983.326550000009 -0.000000005713 -983.326550000099 -0.000000000090 -983.326550000155 -0.000000000055 -983.326550000147 0.000000000007 -983.326550000 16 9.803512913590e+02 -3.838032561884e+03 1.114261863660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02208538e+00 7.22253366e-01 2.80108427e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 9 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009382771 -0.021248389 -0.035495149 0.049710605 -0.011478077 -0.013103631 -0.017817227 -0.013558981 0.026664235 0.001295727 -0.000596660 0.004301705 -0.019323657 0.012845173 -0.009534086 0.010377955 0.003039489 -0.007591567 -0.011467270 0.014366331 0.031251144 0.009506720 0.007540968 -0.010850388 -0.001451809 -0.006677105 0.010465550 0.007846294 0.004343779 -0.008307185 0.006239468 -0.007443015 0.006751586 -0.041827539 0.010321097 0.009660370 -0.002777813 0.002675401 -0.005353836 -0.002260336 0.002631964 0.006345289 0.004710556 -0.004515438 -0.004761215 -0.000609588 0.008939043 -0.003287306 0.004381882 0.000359856 0.002356622 -0.005104880 -0.000929442 0.000533892 -0.004345813 0.002851562 -0.001307806 -0.004007504 -0.001627487 0.003319722 0.003826157 0.002416580 -0.004425645 0.003715302 -0.004256647 0.002367697 0.049710605 0.012924901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -983.344370680406 -983.344438647003 -0.000067966597 -983.344438847331 -0.000000200328 -983.344328166749 0.000110680582 -983.344327972452 0.000000194297 -983.344328345297 -0.000000372845 -983.344328382326 -0.000000037029 -983.344328394001 -0.000000011676 -983.344328394263 -0.000000000262 -983.344328394298 -0.000000000034 -983.344328394296 0.000000000001 -983.344328394 11 9.794894523665e+02 -3.778376288382e+03 1.085003665232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.686992 -24.269194 -18.801092 -9.986781 -9.975653 -9.967141 -9.960916 -9.926508 -9.923589 -9.923020 -9.922761 -9.919473 -9.165690 -6.991235 -6.978040 -6.977683 -1.096666 -0.977334 -0.793235 -0.776630 -0.720485 -0.697127 -0.675398 -0.628370 -0.578304 -0.557539 -0.534167 -0.499329 -0.470313 -0.453007 -0.445675 -0.423414 -0.410479 -0.397441 -0.392177 -0.386948 -0.374276 -0.365445 -0.356798 -0.338115 -0.335561 -0.326209 -0.308999 -0.293025 -0.277516 -0.255706 -0.252347 -0.243121 -0.199155 -0.053830 -0.032233 -0.030561 0.039848 0.047656 0.082309 0.093375 0.094877 0.102787 0.114606 0.140087 0.140513 0.143275 0.149608 0.158078 0.163616 0.175552 0.181167 0.192536 0.205980 0.223590 0.247657 0.256843 0.264573 0.283157 0.290398 0.292887 0.305293 0.309583 0.322155 0.338394 0.347190 0.349735 0.360906 0.369241 0.372797 0.382451 0.392658 0.401293 0.407812 0.420862 0.425827 0.443392 0.462374 0.478039 0.491609 0.508089 0.552891 0.600755 0.610241 0.626106 0.639294 0.666295 0.699104 0.711888 0.727177 0.815592 0.818570 0.835244 0.865297 0.885746 0.895040 0.901243 0.920219 0.932494 0.946614 0.981225 0.983099 1.024333 1.047535 1.089827 1.095137 1.102715 1.119371 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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 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S|22 H 1S|2S 0.74383 1.22405 0.97384 1.01262 1.07920 0.93107 1.80263 1.80117 1.78369 0.22794 0.22802 0.22926 0.91495 0.89670 0.67596 0.98775 0.97065 0.60246 1.13098 0.86134 1.02510 0.91732 1.09948 1.40724 1.41024 0.35185 0.50638 0.50103 1.13232 0.85937 0.94190 0.91230 0.99028 1.24086 1.20165 0.20453 0.40877 0.39118 1.17427 0.81421 0.72614 0.62013 0.87816 0.86864 0.92763 0.08407 0.07695 0.22189 1.17441 0.81417 0.74592 0.62296 0.82160 0.88978 0.87366 0.04732 0.13940 0.12958 1.17445 0.81408 0.77588 0.29266 0.76475 0.86685 0.90346 -0.04397 0.08317 0.00072 1.17448 0.81413 0.73549 0.76857 0.97379 0.90891 0.69494 0.25796 0.14699 0.09259 1.17432 0.81419 0.74778 0.51939 0.91471 0.84542 0.87557 0.02933 0.23044 0.15449 1.17435 0.81414 0.75039 0.54479 0.90963 0.83226 0.88329 0.04746 0.20165 0.18514 1.17435 0.81413 0.74903 0.55485 0.91248 0.83186 0.88418 0.08042 0.19485 0.17020 1.17436 0.81417 0.75204 0.53413 0.92271 0.83362 0.87125 0.08116 0.20838 0.14754 1.17450 0.81403 0.77831 0.32287 0.67599 0.89366 0.92284 0.01926 0.09057 -0.00329 0.50793 0.26247 0.50656 0.26603 0.51016 0.26464 0.51453 0.26717 0.50788 0.20448 0.51202 0.21930 0.51568 0.23060 0.51123 0.23521 0.50970 0.23702 0.50965 0.23388 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 Cl F O C C C C C C C C C H H H H H H H H H H -0.085782 -0.210950 -0.283150 -0.392078 -0.258794 0.367959 -0.567869 -0.305637 -0.343101 -0.366353 -0.339351 0.311249 0.229594 0.227412 0.225200 0.218299 0.287641 0.268681 0.253716 0.253558 0.253282 0.256475 0.00000 -9.28499159e-01 7.34854685e-01 5.57147581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3600 1.8678 1.4161 3.3262 -85.9481 -75.7029 -75.9985 -6.1822 -6.5069 -7.4569 -6.7316 3.5136 3.2180 -6.1822 -6.5069 -7.4569 55.8242 22.0601 40.2731 41.6037 24.9822 55.5375 54.6526 6.8050 15.3437 1.5454 -4277.0358 -394.0290 -480.8413 -218.6276 -360.0592 -161.7813 -23.9401 -228.2151 -29.1624 -731.7087 -759.4747 -137.4275 -70.3172 -83.9768 -58.2120 0 -983.3443284 5.912E-9 8.584E-5 -5.0047679,2.6122647,2.3925032,-4.5963409,-4.8377387,-5.543997 C01 [X(C9H10Cl1F1O1)] -0.9284992 0.7348547 0.5571476 @ 0.000031043 0.000046634 0.000150165 0.000322585 -0.000015784 -0.000047190 -0.000097105 -0.000019795 0.000028432 0.000020328 0.000062684 0.000064797 -0.000005501 -0.000012069 -0.000013854 0.000144793 0.000009172 -0.000043339 -0.000076927 -0.000146032 -0.000217988 0.000055841 0.000027744 -0.000032602 -0.000032552 -0.000017246 0.000020927 0.000021050 0.000012771 -0.000016968 0.000101303 -0.000011028 -0.000003092 -0.000443066 0.000007318 0.000107321 0.000005250 -0.000004899 -0.000033615 -0.000013290 -0.000016717 -0.000005569 0.000004974 -0.000007932 -0.000002920 -0.000018714 0.000014786 0.000004552 0.000019613 0.000038567 0.000001269 0.000010873 0.000042321 0.000016931 -0.000051934 -0.000012611 0.000026134 -0.000014329 0.000004691 -0.000012732 0.000012285 -0.000008779 0.000015996 0.000003478 0.000006204 -0.000006657 178.54710319999992 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000074391 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10ClFO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.54710319999992 0 1 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30435.inp" -scrdir="/scratch/" chk=000074391-Freq.chk nprocshared=8 mem=31GB #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 000074391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 19 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 1 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 (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| 0.000428 0.000086 0.027048 0.010067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.148745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.5388323257 148 340 148 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.54710319999992 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.701405 0.000000 4.006517 5.606191 0.000000 2.826256 7.899717 2.406743 0.000000 3.328210 6.498442 1.475147 1.529887 0.000000 4.985682 4.205298 1.404419 3.730016 2.467391 0.000000 1.900672 8.355335 2.962590 1.528397 2.560001 4.257644 0.000000 5.445033 3.712669 2.496543 4.398124 2.899145 1.417798 5.091289 0.000000 5.935696 3.705504 2.384889 4.779668 3.739470 1.418376 5.077263 2.459661 0.000000 6.692706 2.423517 3.765415 5.804619 4.312990 2.448732 6.429775 1.414480 2.833157 0.000000 7.094842 2.425078 3.690184 6.095461 4.915546 2.449857 6.414766 2.841248 1.407727 2.463158 0.000000 7.395793 1.411649 4.194988 6.494714 5.113697 2.793651 6.965633 2.425615 2.420257 1.402366 1.407946 0.000000 2.965116 8.657869 3.370598 1.105712 2.161909 4.590456 2.171649 5.020675 5.753712 6.432236 7.016302 7.274649 0.000000 3.798468 8.110251 2.595712 1.108724 2.157196 3.947394 2.144459 4.791734 4.810145 6.154877 6.165269 6.706880 1.784673 0.000000 2.863521 6.443164 2.126201 2.182891 1.108469 2.749842 2.794901 2.829734 4.073544 4.179532 5.103468 5.115473 2.561671 3.086651 0.000000 4.272985 6.487471 2.122840 2.184340 1.108675 2.775313 3.516359 2.880094 4.089592 4.231196 5.130421 5.156950 2.471214 2.525547 1.809125 0.000000 2.432812 7.759708 2.605404 2.193366 2.776260 3.792017 1.099020 4.818349 4.362184 6.055362 5.695017 6.394414 3.098912 2.574965 3.034483 3.820416 0.000000 2.426250 9.390867 3.924594 2.197309 3.521839 5.267692 1.099532 6.154381 6.000637 7.499430 7.369259 7.997431 2.549659 2.483966 3.828565 4.363147 1.813930 0.000000 5.110749 4.587064 2.789048 4.114849 2.594684 2.194901 4.952011 1.093209 3.458034 2.166728 3.934357 3.412288 4.517844 4.651101 2.331403 2.395197 4.911481 6.004392 0.000000 5.963332 4.602752 2.565052 4.764682 4.037468 2.168809 4.880280 3.441279 1.093789 3.926718 2.182593 3.422984 5.822827 4.636752 4.511262 4.512742 4.039720 5.674971 4.352212 0.000000 7.282651 2.647908 4.676778 6.512959 4.986777 3.448431 7.202923 2.189834 3.926796 1.093854 3.446186 2.167543 7.011013 6.935796 4.721403 4.780044 6.925050 8.283809 2.509287 5.020452 0.000000 7.924771 2.649833 4.570176 6.965177 5.887046 3.449883 7.179675 3.934738 2.186247 3.445827 1.093695 2.173449 7.936192 6.952216 6.114767 6.137305 6.364624 8.075933 5.027735 2.539856 4.335336 0.000000 C9H10ClFO 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 0 178.54710319999992 AuxInfo=1/0/N:4,10,11,8,9,7,5,12,6,1,2,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:22ClFOCCC3CC3C3C3C3C3HHHHHHHHHH/rB:;;;s3s4;s3;s1s4;s6;s6;s8;s9;s2s10s11;s4;s4;s5;s5;s7;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0411540 0.2802769 0.2744806 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= 4656 NPrTT= 23286 LenC2= 4192 LenP2D= 14175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.64D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 142 142 142 142 142 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -983.190591730851 -983.235659102409 -0.045067371557 -983.329832766959 -0.094173664550 -983.331391619559 -0.001558852601 -983.343080329207 -0.011688709648 -983.344186406061 -0.001106076855 -983.344202811269 -0.000016405207 -983.344207409514 -0.000004598245 -983.344338227062 -0.000130817548 -983.344338203965 0.000000023097 -983.344338280184 -0.000000076219 -983.344338395071 -0.000000114887 -983.344338400720 -0.000000005650 -983.344338400952 -0.000000000232 -983.344338400971 -0.000000000019 -983.344338400981 -0.000000000010 -983.344338401 16 9.794894838164e+02 -3.778376389591e+03 1.085003735048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532373. IVT= 86622 IEndB= 86622 NGot= 4160749568 MDV= 4099871096 LenX= 4099871096 LenY= 4099848751 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.03D-15 1.45D-09 XBig12= 2.23D+02 9.91D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.03D-15 1.45D-09 XBig12= 8.75D+01 2.04D+00. 66 vectors produced by pass 2 Test12= 7.03D-15 1.45D-09 XBig12= 3.91D-01 5.25D-02. 66 vectors produced by pass 3 Test12= 7.03D-15 1.45D-09 XBig12= 1.80D-04 1.58D-03. 42 vectors produced by pass 4 Test12= 7.03D-15 1.45D-09 XBig12= 3.00D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 7.03D-15 1.45D-09 XBig12= 3.58D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 7.03D-15 1.45D-09 XBig12= 9.94D-16 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-15 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.305 4.766 99.453 11.151 -12.017 77.728 233.357 15.156 198.353 25.568 -35.380 131.460 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.400S Tue Jun 6 17:03:55 2017 -100.68700 -24.26919 -18.80109 -9.98678 -9.97565 -9.96714 -9.96092 -9.92651 -9.92358 -9.92301 -9.92275 -9.91947 -9.16569 -6.99124 -6.97805 -6.97769 -1.09666 -0.97733 -0.79323 -0.77663 -0.72049 -0.69712 -0.67540 -0.62837 -0.57830 -0.55754 -0.53417 -0.49933 -0.47031 -0.45301 -0.44568 -0.42341 -0.41048 -0.39744 -0.39218 -0.38695 -0.37427 -0.36545 -0.35680 -0.33812 -0.33556 -0.32621 -0.30900 -0.29302 -0.27751 -0.25571 -0.25234 -0.24312 -0.19915 -0.05383 -0.03223 -0.03056 0.03985 0.04766 0.08231 0.09338 0.09488 0.10279 0.11461 0.14009 0.14051 0.14329 0.14961 0.15808 0.16362 0.17555 0.18116 0.19255 0.20600 0.22359 0.24765 0.25687 0.26461 0.28316 0.29040 0.29291 0.30530 0.30959 0.32216 0.33839 0.34719 0.34974 0.36093 0.36925 0.37279 0.38244 0.39269 0.40129 0.40783 0.42085 0.42583 0.44339 0.46234 0.47803 0.49161 0.50809 0.55285 0.60074 0.61019 0.62609 0.63934 0.66630 0.69904 0.71188 0.72717 0.81558 0.81857 0.83524 0.86530 0.88574 0.89504 0.90124 0.92023 0.93250 0.94661 0.98123 0.98309 1.02435 1.04755 1.08984 1.09515 1.10271 1.11938 1.15025 1.19561 1.20251 1.26310 1.30654 1.32919 1.44783 1.78196 1.94270 5.90424 5.91135 5.92974 8.65126 22.24690 22.45630 22.48360 22.55317 22.55524 22.59928 22.62818 22.66552 22.75230 41.55798 52.99411 217.52261 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 Cl F O C C C C C C C C C H H H H H H H H H H -0.085812 -0.210954 -0.283141 -0.392181 -0.258770 0.367866 -0.567794 -0.305536 -0.343053 -0.366362 -0.339341 0.311232 0.229605 0.227420 0.225207 0.218295 0.287642 0.268683 0.253680 0.253549 0.253286 0.256477 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F O C C C C C C C C C -0.085812 -0.210954 -0.283141 0.064845 0.184732 0.367866 -0.011470 -0.051855 -0.089504 -0.113075 -0.082863 0.311232 0.00000 8.04818934e-01 6.16156965e-01 8.27800501e-01 1.41304540e+02 4.76643504e+00 9.94532844e+01 1.11505548e+01 -1.20173008e+01 7.77284081e+01 -7.6307 -0.0022 -0.0005 -0.0003 1.1567 9.9856 28.5290 41.4773 73.2792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3399 40.9909 73.2743 116.5160 162.3184 190.0058 214.4102 329.2965 342.3963 354.6070 409.0611 418.0375 458.7359 505.7801 531.3150 600.2063 626.1824 702.1998 716.6461 791.9313 799.3923 824.9592 827.8671 896.5354 918.4074 931.8019 942.2786 996.5263 1013.2303 1045.3764 1103.4038 1112.8245 1152.0517 1154.0181 1182.5805 1189.2458 1229.2223 1268.2065 1288.1460 1300.8205 1366.3745 1369.6901 1386.7185 1415.1578 1434.0092 1449.9235 1474.7198 1494.0984 1599.0229 1619.1792 2966.5664 2992.5459 3033.0999 3059.5993 3071.0081 3154.2507 3160.6543 3161.5567 3179.3258 3183.1432 11.1833 4.7847 7.0567 3.5265 7.8928 3.3978 3.2292 2.9772 4.9325 7.3360 3.4231 3.1064 3.2652 2.4657 4.9836 4.4252 6.9956 3.6703 4.6715 1.5421 1.8273 1.7809 2.2280 2.5935 1.3679 2.6253 1.3345 2.6694 2.1026 1.5261 1.2513 2.0854 1.3219 1.3214 2.1495 1.1122 6.2888 1.1857 1.2790 1.1806 1.4393 2.3890 2.3864 3.7935 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