Gaussian 09 GINC-KIMIK2024 CBGUSER 000201037 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 159.05816099999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000201037.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 4 5 6 5 21 6 22 7 8 12 13 14 15 9 16 10 17 11 18 11 19 20 1.8724 1.9118 1.9236 1.4266 0.9793 1.4248 0.981 1.3967 1.3972 1.0994 1.1031 1.1 1.1002 1.4004 1.0893 1.3996 1.0971 1.3982 1.088 1.3984 1.0883 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 1 1 7 1 1 1 2 2 12 1 1 1 3 3 14 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 21 22 7 8 8 2 12 13 12 13 13 3 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 103.4066 101.8315 100.2267 110.7049 110.6934 120.533 118.645 120.6554 96.587 115.0633 110.6918 110.1259 112.9718 110.7617 96.7228 111.5309 114.5795 112.0106 110.5843 110.7417 119.5042 122.122 118.3727 119.5606 121.3551 119.0837 120.197 119.8684 119.9342 120.1636 119.8423 119.9937 119.9116 120.035 120.0528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 21 21 21 22 22 22 1 1 8 8 1 1 7 7 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 2 12 13 2 12 13 3 14 15 3 14 15 1 12 13 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 143.003 -41.6578 39.3282 -145.3326 77.6205 -38.2525 -164.7614 -177.4766 66.6505 -59.8584 143.0739 -100.0419 26.7649 36.9026 153.7868 -79.4063 157.2195 -83.0129 41.4167 166.1339 49.6307 -74.4158 176.2351 -3.3638 0.9902 -178.6087 -176.3004 3.4042 -0.9671 178.7374 -0.3815 179.8546 179.2324 -0.5314 0.3342 -179.8892 -179.3771 0.3995 -0.2409 -179.9756 179.5228 -0.2119 0.2647 179.9994 -179.5115 0.2232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 132 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= 4278 NPrTT= 21173 LenC2= 4046 LenP2D= 13668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 9.48D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00231 0.00277 0.00399 0.00746 0.01601 0.02068 0.02091 0.02104 0.02106 0.02116 0.02123 0.02164 0.02398 0.05153 0.06795 0.06892 0.07513 0.07597 0.09735 0.11447 0.12360 0.13717 0.13980 0.14810 0.15826 0.15983 0.16008 0.16040 0.16205 0.16497 0.17188 0.18801 0.19861 0.20994 0.21908 0.22035 0.22362 0.22761 0.24988 0.26860 0.33280 0.33502 0.33837 0.34070 0.34493 0.34951 0.35019 0.35037 0.35085 0.39741 0.41465 0.41998 0.43448 0.45619 0.46077 0.46643 0.51364 0.51935 0.53363 RFO step: Lambda=-1.16766888D-07. 1 2 3 0.00113832 0.00000187 0.00000000 0.00000178 0.00000006 0.00000006 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 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 3.57307 3.64226 3.63444 2.76695 1.87249 2.77385 1.87077 2.68421 2.68421 2.08296 2.09214 2.09382 2.09761 2.67067 2.07336 2.67182 2.07207 2.67234 2.07140 2.67189 2.07134 2.07068 1.75116 1.71574 1.67261 1.90851 1.91973 2.09399 2.11053 2.07591 1.95991 1.93038 1.85585 1.83885 1.96703 1.91284 1.83526 1.89361 1.91645 1.96006 1.95439 1.90217 2.10481 2.10192 2.07639 2.09924 2.09336 2.09052 2.09767 2.08917 2.09632 2.10289 2.08528 2.09500 2.08553 2.09811 2.09952 2.66008 -0.56209 0.95788 -2.26429 1.46591 -0.58283 -2.65834 -3.07949 1.15496 -0.92056 2.95295 -1.22986 0.84740 1.18371 -2.99910 -0.92185 1.03857 3.14109 -1.05696 3.03684 0.98092 -1.16597 3.09046 -0.03877 0.02785 -3.10138 -3.08484 0.04396 -0.02301 3.10579 -0.01460 3.13328 3.11482 -0.02050 0.00497 3.14074 -3.12385 0.01192 -0.00383 -3.13678 3.13146 -0.00149 0.00861 3.14155 -3.12713 0.00582 0.00002 0.00008 0.00003 -0.00012 -0.00001 0.00007 0.00000 0.00002 -0.00005 -0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00006 -0.00005 0.00001 0.00005 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00068 0.00056 -0.00026 -0.00005 0.00034 -0.00003 0.00000 -0.00010 -0.00003 -0.00009 -0.00010 -0.00014 0.00005 -0.00001 0.00008 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00035 0.00001 -0.00038 0.00017 -0.00019 -0.00030 0.00016 0.00012 -0.00008 -0.00065 -0.00004 0.00020 0.00031 0.00024 -0.00018 -0.00007 -0.00001 -0.00011 -0.00020 0.00053 -0.00004 0.00010 -0.00006 -0.00008 0.00008 0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00005 0.00003 0.00003 -0.00002 -0.00002 -0.00059 -0.00090 -0.00014 -0.00045 -0.00084 -0.00062 -0.00053 -0.00096 -0.00074 -0.00065 -0.00090 -0.00116 -0.00056 -0.00048 -0.00074 -0.00014 0.00011 -0.00059 0.00000 -0.00354 -0.00329 -0.00376 -0.00027 -0.00035 0.00003 -0.00005 0.00024 0.00055 -0.00008 0.00023 0.00004 -0.00006 0.00012 0.00002 0.00006 0.00004 -0.00025 -0.00027 -0.00006 -0.00002 0.00004 0.00009 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00009 -0.00018 -0.00011 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 0.00005 0.00003 -0.00003 -0.00004 -0.00001 -0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00008 0.00006 -0.00002 -0.00008 0.00018 -0.00014 -0.00002 -0.00013 -0.00016 0.00008 0.00008 0.00012 0.00000 -0.00004 -0.00001 -0.00001 -0.00004 0.00000 0.00009 0.00000 -0.00002 0.00002 0.00002 -0.00008 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00056 -0.00027 -0.00064 -0.00035 0.00062 0.00070 0.00074 0.00071 0.00080 0.00084 -0.00001 -0.00008 0.00002 -0.00004 -0.00011 -0.00001 -0.00025 -0.00046 -0.00035 -0.00099 -0.00094 -0.00103 0.00014 0.00007 -0.00014 -0.00020 -0.00011 -0.00005 0.00018 0.00024 -0.00010 0.00007 -0.00003 0.00014 0.00001 -0.00001 -0.00005 -0.00007 0.00029 0.00011 0.00012 -0.00007 -0.00025 -0.00006 -0.00022 -0.00004 0.00017 0.00077 0.00039 -0.00037 -0.00003 0.00037 0.00000 0.00003 -0.00012 -0.00005 -0.00004 -0.00007 -0.00017 0.00001 -0.00001 0.00004 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00034 0.00009 -0.00032 0.00015 -0.00027 -0.00013 0.00002 0.00010 -0.00021 -0.00080 0.00003 0.00028 0.00044 0.00024 -0.00022 -0.00007 -0.00002 -0.00014 -0.00020 0.00062 -0.00004 0.00008 -0.00004 -0.00007 0.00000 0.00007 -0.00005 0.00005 -0.00001 0.00001 -0.00004 0.00003 0.00005 -0.00002 -0.00003 -0.00115 -0.00117 -0.00078 -0.00080 -0.00023 0.00008 0.00021 -0.00025 0.00006 0.00019 -0.00091 -0.00124 -0.00054 -0.00052 -0.00085 -0.00015 -0.00014 -0.00106 -0.00035 -0.00453 -0.00423 -0.00479 -0.00013 -0.00028 -0.00010 -0.00025 0.00013 0.00050 0.00010 0.00047 -0.00006 0.00001 0.00009 0.00016 0.00007 0.00003 -0.00030 -0.00034 0.00023 0.00009 0.00016 0.00002 -0.00024 -0.00009 -0.00019 -0.00005 3.57325 3.64303 3.63482 2.76659 1.87247 2.77421 1.87077 2.68424 2.68410 2.08291 2.09210 2.09375 2.09744 2.67068 2.07335 2.67186 2.07209 2.67235 2.07140 2.67185 2.07134 2.07067 1.75082 1.71583 1.67229 1.90866 1.91946 2.09386 2.11055 2.07601 1.95970 1.92958 1.85588 1.83913 1.96747 1.91308 1.83504 1.89353 1.91643 1.95991 1.95420 1.90278 2.10477 2.10200 2.07635 2.09917 2.09336 2.09058 2.09763 2.08922 2.09632 2.10290 2.08524 2.09502 2.08557 2.09809 2.09949 2.65893 -0.56327 0.95709 -2.26510 1.46568 -0.58275 -2.65813 -3.07974 1.15501 -0.92037 2.95204 -1.23109 0.84685 1.18319 -2.99994 -0.92200 1.03843 3.14003 -1.05731 3.03231 0.97669 -1.17076 3.09034 -0.03905 0.02775 -3.10163 -3.08472 0.04445 -0.02291 3.10626 -0.01466 3.13329 3.11491 -0.02034 0.00505 3.14077 -3.12414 0.01158 -0.00360 -3.13669 3.13162 -0.00147 0.00837 3.14146 -3.12732 0.00577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000023 0.005078 0.001138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.646570e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 4 5 6 5 21 6 22 7 8 12 13 14 15 9 16 10 17 11 18 11 19 20 1.8908 1.9274 1.9233 1.4642 0.9909 1.4679 0.99 1.4204 1.4204 1.1023 1.1071 1.108 1.11 1.4133 1.0972 1.4139 1.0965 1.4141 1.0961 1.4139 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 6 1 1 7 1 1 1 2 2 12 1 1 1 3 3 14 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 1 1 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 6 6 21 22 7 8 8 2 12 13 12 13 13 3 14 15 14 15 15 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 100.3341 98.3047 95.8335 109.3493 109.9923 119.9767 120.9245 118.9409 112.2946 110.6026 106.3322 105.3583 112.7025 109.5978 105.1524 108.4957 109.8042 112.303 111.9785 108.986 120.5968 120.4312 118.9682 120.2776 119.9406 119.7777 120.1878 119.7006 120.1106 120.4869 119.4777 120.0346 119.4919 120.2128 120.2935 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 6 6 4 4 4 6 6 6 4 4 4 5 5 5 21 21 21 22 22 22 1 1 8 8 1 1 7 7 4 4 16 16 4 4 17 17 7 7 18 18 8 8 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 2 12 13 2 12 13 3 14 15 3 14 15 1 12 13 1 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 152.4111 -32.2056 54.8822 -129.7344 83.9903 -33.3936 -152.3117 -176.442 66.1741 -52.744 169.1914 -70.4656 48.5522 67.8214 -171.8357 -52.8178 59.5057 179.971 -60.5596 173.9979 56.2026 -66.8052 177.0705 -2.2214 1.5959 -177.696 -176.7485 2.5184 -1.3182 177.9488 -0.8362 179.5235 178.4659 -1.1744 0.2849 179.9513 -178.9833 0.6831 -0.2193 -179.7241 179.4195 -0.0853 0.4934 179.9978 -179.1711 -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 0 159.05816099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.513206 0.000000 2.524321 3.986836 0.000000 1.872415 3.243060 3.953398 0.000000 1.911838 1.426648 2.681139 2.970027 0.000000 1.923620 4.098145 1.424840 2.946734 2.943014 0.000000 2.848527 4.626942 4.509667 1.396737 4.199068 3.216670 0.000000 2.822435 3.023549 4.961835 1.397152 3.235377 4.179613 2.427529 0.000000 4.151688 5.563743 5.838114 2.416291 5.301157 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74249 1.22689 0.95947 1.02205 1.00986 0.80791 1.82637 1.82741 1.83491 0.16688 0.16698 0.16475 0.51802 0.52405 0.61942 0.11842 0.26107 0.52488 1.13229 0.85955 0.93926 0.90155 1.19422 1.14822 1.12176 0.45435 0.37813 0.34961 1.13230 0.85954 0.94111 0.89943 0.97693 1.22022 1.26380 0.21884 0.47010 0.49712 1.17438 0.81399 0.73991 0.60022 0.90029 0.89798 0.80991 0.08799 0.00537 0.17785 1.17437 0.81427 0.73786 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-332.1293 -349.9018 -141.8907 37.4568 -34.6369 46.6334 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.05816099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828432 0.000000 2.707280 4.470379 0.000000 1.890789 3.568156 4.167985 0.000000 1.927401 1.464209 3.145957 2.932140 0.000000 1.923261 4.224188 1.467856 2.885221 2.857855 0.000000 2.876894 4.978517 4.699900 1.420424 4.233809 3.275088 0.000000 2.890176 3.334238 5.233745 1.420425 3.157581 4.058664 2.447015 0.000000 4.201925 5.925625 6.041284 2.461389 5.333323 4.587870 1.413258 2.827450 0.000000 4.209181 4.631764 6.465134 2.457998 4.527561 5.175683 2.820865 1.413868 2.442868 0.000000 4.736660 5.788325 6.813622 2.847384 5.457825 5.397935 2.450916 2.454909 1.414144 1.413905 0.000000 2.534756 2.052752 3.590897 2.892398 1.102255 3.071515 4.136618 2.869718 5.053185 4.083817 5.036035 0.000000 2.478038 2.149622 2.626121 3.838533 1.107111 2.872920 5.019193 4.230552 6.208168 5.591174 6.453080 1.805350 0.000000 2.505720 5.140421 2.148654 3.127534 3.856611 1.108003 3.033843 4.469122 4.315611 5.419768 5.363509 4.060256 3.945234 0.000000 2.525400 4.349654 2.146230 2.936298 2.927969 1.110008 3.322235 3.888308 4.438171 4.876881 5.110532 2.728821 3.022520 1.805560 0.000000 3.002079 5.527817 4.355232 2.190920 4.629032 2.993180 1.097177 3.447371 2.168658 3.917667 3.437201 4.669680 5.233784 2.407068 3.254828 0.000000 3.015675 2.478829 5.321519 2.185083 2.680814 4.373177 3.443521 1.096490 3.923770 2.177424 3.445112 2.434750 3.782557 4.991451 4.218437 4.359630 0.000000 5.051965 6.977908 6.654083 3.450874 6.315273 5.204483 2.175751 3.923560 1.096136 3.438568 2.180960 6.044564 7.128309 4.728594 5.075008 2.487837 5.019852 0.000000 5.063366 4.938511 7.330463 3.447027 5.075174 6.109036 3.916910 2.173865 3.438050 1.096107 2.179906 4.560041 6.154486 6.442592 5.749285 5.013636 2.497829 4.347551 0.000000 5.832264 6.768796 7.868949 3.943137 6.500586 6.439157 3.444462 3.448009 2.181740 2.182390 1.095755 6.017746 7.504022 6.355421 6.096020 4.340151 4.349406 2.515441 2.515270 0.000000 2.954877 0.990881 4.554977 4.005226 2.021675 4.484231 5.360957 3.950175 6.395364 5.269218 6.362560 2.887241 2.430233 5.336242 4.829309 5.794279 3.179031 7.413928 5.620634 7.362672 0.000000 3.616416 5.396364 0.989969 4.902802 4.031538 2.031816 5.252042 6.004212 6.538191 7.156497 7.391791 4.333776 3.450708 2.411235 2.471208 4.792996 6.160316 7.042322 8.043334 8.409911 5.516612 0.000000 1.4669909 0.6218344 0.4656704 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= 137 137 137 137 137 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 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 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 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= 4278 NPrTT= 21173 LenC2= 4021 LenP2D= 13560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -802.163012808926 -802.216587281936 -0.053574473011 -802.394011476315 -0.177424194378 -802.397388169438 -0.003376693124 -802.402303809222 -0.004915639784 -802.402648336997 -0.000344527775 -802.402674752616 -0.000026415619 -802.402678875038 -0.000004122422 -802.402758232105 -0.000079357067 -802.402758312908 -0.000000080803 -802.402758341236 -0.000000028328 -802.402758476501 -0.000000135266 -802.402758478516 -0.000000002015 -802.402758478614 -0.000000000098 -802.402758478641 -0.000000000026 -802.402758478641 0.000000000000 -802.402758479 16 7.997385773045e+02 -3.271624830823e+03 9.784735329081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.41329240e-01 4.61481580e-02 -9.31146678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 15 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000695006 -0.018530957 0.001045640 -0.010153238 0.022075079 0.027369841 0.035610996 0.003637179 -0.003762539 0.025781080 0.000679244 0.006393360 0.000627302 -0.011392113 -0.011996812 -0.016200947 0.005920994 0.003131309 -0.004661389 -0.008474067 -0.006062549 -0.005247083 0.016473538 0.006548266 -0.003766720 -0.006674454 -0.004491055 -0.003027195 0.006762416 0.001920910 -0.011123683 0.002006015 -0.003634995 0.000082646 -0.001896463 -0.008592512 -0.001727344 -0.004684545 -0.002675063 -0.004472925 -0.004792261 0.001823559 -0.007627018 -0.000288213 -0.003356684 0.004252648 -0.003613655 -0.000486511 0.001770242 -0.003550186 -0.000907175 -0.002678899 -0.003890616 -0.003217829 -0.002342806 0.004692893 0.001416546 -0.005115784 0.000755793 -0.001714672 0.002843182 0.007464342 0.005227434 0.007871941 -0.002679964 -0.003978469 0.035610996 0.009177738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.424678948321 -802.424709624022 -0.000030675701 -802.424709715927 -0.000000091906 -802.424710108755 -0.000000392828 -802.424710177218 -0.000000068463 -802.424710192482 -0.000000015265 -802.424710192829 -0.000000000347 -802.424710192871 -0.000000000042 -802.424710192866 0.000000000006 -802.424710192866 0.000000000000 -802.424710193 10 7.991289383568e+02 -3.240374697951e+03 9.628868283879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.340772 -18.774770 -18.766676 -9.957055 -9.945284 -9.917201 -9.910247 -9.908906 -9.906889 -9.906584 -9.903914 -6.319253 -4.536503 -4.536104 -4.529859 -0.938763 -0.930893 -0.775382 -0.692819 -0.674935 -0.652148 -0.613655 -0.552249 -0.544266 -0.504458 -0.477309 -0.457263 -0.437822 -0.411408 -0.403487 -0.397893 -0.384850 -0.373240 -0.356461 -0.349516 -0.327357 -0.308992 -0.302021 -0.286964 -0.273374 -0.242078 -0.232050 -0.226876 -0.218311 -0.194902 -0.042827 -0.039925 -0.000188 0.007257 0.052231 0.060183 0.075076 0.091340 0.101607 0.114922 0.123181 0.132228 0.137085 0.140565 0.148113 0.167937 0.181942 0.195165 0.202299 0.221500 0.235458 0.261864 0.270596 0.275387 0.282969 0.287558 0.310175 0.313660 0.329653 0.338182 0.354762 0.360174 0.371007 0.377477 0.393670 0.403856 0.408358 0.417494 0.429203 0.442197 0.445051 0.452702 0.465283 0.492917 0.509950 0.546716 0.573394 0.599688 0.607177 0.618667 0.641791 0.656989 0.671392 0.707080 0.737038 0.751361 0.768392 0.822174 0.842401 0.871666 0.891212 0.902200 0.915794 0.927577 0.944201 0.948752 0.985738 1.010445 1.019441 1.073078 1.098422 1.132014 1.149795 1.184016 1.215495 1.283655 1.357281 1.481726 1.590899 1.650464 4.696080 4.793785 4.807231 6.485197 22.304612 22.497664 22.525033 22.548286 22.558469 22.645110 22.670019 22.776216 41.461938 41.480654 166.890206 106.130334 29.119451 29.119287 15.959602 15.958933 15.956016 15.955458 15.956078 15.955992 15.956192 15.955130 15.595984 14.661066 14.661147 14.671816 2.564013 2.569278 1.488038 1.601465 1.603818 1.667862 1.652020 1.608739 1.466727 1.604749 1.371770 1.439894 1.457013 1.132419 1.323870 1.328375 1.349894 1.226157 1.633375 1.347039 1.054473 1.831163 1.372173 1.962720 1.915289 1.441483 2.052519 1.141248 2.171827 1.572573 1.410728 1.377209 1.441341 1.588275 1.674617 1.674546 1.844291 1.587800 1.603754 1.624040 1.588150 1.166699 1.309980 1.209720 1.706081 1.462172 1.430453 1.579565 1.388840 1.077025 1.042190 1.523642 1.429822 1.332892 1.443616 1.399388 1.394775 1.714848 1.620603 1.438916 1.570877 1.804955 1.613300 1.669847 1.658183 1.650318 1.679871 1.974295 2.219763 2.079753 2.017804 1.993966 2.007643 1.839041 1.805420 2.317724 2.303580 2.246160 2.206505 3.210751 2.492622 2.474299 2.013662 2.530400 2.867726 2.566712 2.709843 2.906381 2.926493 2.914663 2.730346 2.883586 2.831001 2.829027 2.923018 2.879770 2.867593 2.972046 3.053414 2.611591 2.721584 2.607165 2.673893 2.761261 2.677946 2.719514 2.781680 2.898530 4.824833 4.811190 11.505266 11.488665 11.484384 25.548225 57.408511 57.392586 57.395102 57.406823 57.404601 57.393171 57.395014 57.381047 105.851671 105.850682 431.585842 7.991289383568D+02 PT2140.400S Sat Nov 4 11:08:59 2017 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 P O O C C C C C C C C H H H H H H H H H H H 0.678171 -0.478944 -0.479402 -0.207875 -0.568416 -0.572807 -0.287809 -0.260597 -0.238774 -0.239093 -0.242096 0.236179 0.270183 0.229995 0.240006 0.232330 0.296524 0.228238 0.229267 0.229415 0.353042 0.352460 0.00000 -9.91720 -9.91025 -9.90891 -9.90689 -9.90658 -9.90391 -6.31925 -4.53650 -4.53610 -4.52986 -0.93876 -0.93089 -0.77538 -0.69282 -0.67493 -0.65215 -0.61365 -0.55225 -0.54427 -0.50446 -0.47731 -0.45726 -0.43782 -0.41141 -0.40349 -0.39789 -0.38485 -0.37324 -0.35646 -0.34952 -0.32736 -0.30899 -0.30202 -0.28696 -0.27337 -0.24208 -0.23205 -0.22688 -0.21831 -0.19490 -0.04283 -0.03992 -0.00019 0.00726 0.05223 0.06018 0.07508 0.09134 0.10161 0.11492 0.12318 0.13223 0.13708 0.14057 0.14811 0.16794 0.18194 0.19516 0.20230 0.22150 0.23546 0.26186 0.27060 0.27539 0.28297 0.28756 0.31017 0.31366 0.32965 0.33818 0.35476 0.36017 0.37101 0.37748 0.39367 0.40386 0.40836 0.41749 0.42920 0.44220 0.44505 0.45270 0.46528 0.49292 0.50995 0.54672 0.57339 0.59969 0.60718 0.61867 0.64179 0.65699 0.67139 0.70708 0.73704 0.75136 0.76839 0.82217 0.84240 0.87167 0.89121 0.90220 0.91579 0.92758 0.94420 0.94875 0.98574 1.01044 1.01944 1.07308 1.09842 1.13201 1.14980 1.18402 1.21549 1.28366 1.35728 1.48173 1.59090 1.65046 4.69608 4.79379 4.80723 6.48520 22.30461 22.49766 22.52503 22.54829 22.55847 22.64511 22.67002 22.77622 41.46194 41.48065 166.89021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74247 1.22691 0.95923 1.02249 0.99649 0.85292 1.82602 1.82930 1.83349 0.16706 0.16616 0.16549 0.51169 0.55074 0.59480 0.13265 0.28553 0.51765 1.13237 0.85949 0.94624 0.90947 1.29958 1.16744 0.96441 0.51713 0.45091 0.20499 1.13236 0.85950 0.94368 0.91315 0.97101 1.29920 1.16246 0.25232 0.50354 0.43262 1.17444 0.81405 0.73912 0.60776 0.88655 0.90263 0.78661 0.10332 -0.01529 0.19184 1.17440 0.81428 0.72807 0.75878 0.95304 0.83671 0.80204 0.26169 0.13949 0.13033 1.17441 0.81432 0.72906 0.74711 0.71200 0.95508 0.91920 0.05725 0.24035 0.21818 1.17440 0.81409 0.75338 0.52819 0.89396 0.91692 0.79649 0.02245 0.18881 0.18848 1.17440 0.81407 0.75401 0.56062 0.89938 0.91256 0.79626 -0.02095 0.14543 0.23190 1.17443 0.81415 0.75633 0.51731 0.89452 0.91423 0.79194 0.05187 0.08634 0.22810 1.17443 0.81413 0.75584 0.52519 0.89670 0.91906 0.78465 0.04457 0.13122 0.18845 1.17442 0.81418 0.75586 0.52788 0.91476 0.89671 0.79067 0.16056 -0.00694 0.20744 0.51165 0.23111 0.50944 0.21665 0.51347 0.25872 0.50940 0.24835 0.51778 0.25667 0.51208 0.19674 0.51605 0.25725 0.51584 0.25516 0.51584 0.25482 0.48535 0.16831 0.48573 0.15993 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 P O O C C C C C C C C H H H H H H H H H H H 0.618894 -0.452025 -0.469856 -0.191035 -0.598828 -0.566946 -0.277157 -0.267692 -0.229209 -0.234254 -0.235547 0.257240 0.273911 0.227811 0.242254 0.225550 0.291174 0.226698 0.228998 0.229340 0.346343 0.354335 0.00000 1.30731218e-01 -6.05958415e-01 -9.70089823e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3323 -1.5402 -2.4657 2.9262 -66.1630 -72.3489 -70.2043 -3.7217 -2.6750 5.5273 3.4090 -2.7768 -0.6322 -3.7217 -2.6750 5.5273 -31.8358 -11.5505 5.8271 -16.3655 -0.2034 -32.1943 13.9483 3.8972 -22.9476 11.0287 -1852.3572 -706.7524 -352.8682 -0.4956 -178.5905 3.4547 -137.0253 -136.2360 -102.3616 -407.9073 -339.0899 -183.7314 26.2848 -85.4895 23.4045 0 -802.4247102 3.554E-9 5.058E-5 2.534539,-2.0645154,-0.4700236,-2.7669632,-1.9887632,4.1094287 C01 [X(C8H11O2P1)] 0.1307312 -0.6059584 -0.9700898 @ -0.000052006 -0.000090128 0.000059408 0.000009065 -0.000097186 -0.000079855 0.000091637 0.000006387 0.000057711 -0.000037058 0.000091295 0.000001263 0.000080225 0.000230940 0.000074258 -0.000100805 0.000004790 -0.000157558 -0.000002022 -0.000023527 0.000004198 0.000002257 -0.000038541 0.000014690 0.000000089 -0.000004376 -0.000006792 -0.000008676 -0.000014765 -0.000023873 0.000021572 0.000012557 0.000014111 -0.000020542 -0.000057108 -0.000006410 0.000001182 -0.000020858 -0.000024476 0.000014887 -0.000016129 0.000047527 0.000028105 0.000000850 0.000047669 -0.000006903 0.000004087 0.000000124 0.000016309 0.000009358 -0.000011902 -0.000004824 0.000004215 0.000005746 0.000006152 0.000003722 -0.000004369 0.000001642 0.000004138 0.000003390 -0.000008917 0.000007362 -0.000007720 -0.000031368 -0.000017081 -0.000007140 159.05816099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000201037 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H11O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.05816099999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20758.inp" -scrdir="/scratch/" chk=000201037-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000142 0.000049 0.025766 0.009399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.562091e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.9342097197 140 320 140 45 45 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 0 159.05816099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.828432 0.000000 2.707280 4.470379 0.000000 1.890789 3.568156 4.167985 0.000000 1.927401 1.464209 3.145957 2.932140 0.000000 1.923261 4.224188 1.467855 2.885222 2.857855 0.000000 2.876894 4.978518 4.699900 1.420425 4.233810 3.275088 0.000000 2.890176 3.334238 5.233744 1.420425 3.157581 4.058664 2.447015 0.000000 4.201925 5.925625 6.041284 2.461390 5.333323 4.587871 1.413258 2.827450 0.000000 4.209181 4.631764 6.465134 2.457998 4.527562 5.175684 2.820866 1.413869 2.442868 0.000000 4.736660 5.788325 6.813621 2.847384 5.457825 5.397935 2.450915 2.454909 1.414143 1.413905 0.000000 2.534757 2.052752 3.590896 2.892399 1.102255 3.071516 4.136618 2.869718 5.053185 4.083818 5.036035 0.000000 2.478038 2.149622 2.626121 3.838534 1.107111 2.872920 5.019194 4.230552 6.208168 5.591175 6.453080 1.805350 0.000000 2.505720 5.140421 2.148654 3.127534 3.856611 1.108002 3.033843 4.469122 4.315612 5.419769 5.363508 4.060256 3.945234 0.000000 2.525400 4.349654 2.146229 2.936298 2.927968 1.110008 3.322235 3.888308 4.438171 4.876881 5.110531 2.728822 3.022520 1.805560 0.000000 3.002078 5.527817 4.355232 2.190920 4.629032 2.993180 1.097177 3.447371 2.168658 3.917667 3.437201 4.669680 5.233784 2.407068 3.254828 0.000000 3.015675 2.478829 5.321519 2.185083 2.680813 4.373177 3.443521 1.096490 3.923771 2.177425 3.445112 2.434750 3.782557 4.991451 4.218437 4.359630 0.000000 5.051965 6.977908 6.654083 3.450873 6.315272 5.204483 2.175751 3.923560 1.096136 3.438569 2.180960 6.044564 7.128309 4.728594 5.075008 2.487837 5.019853 0.000000 5.063366 4.938511 7.330462 3.447027 5.075173 6.109036 3.916911 2.173865 3.438050 1.096107 2.179906 4.560041 6.154487 6.442592 5.749285 5.013636 2.497829 4.347551 0.000000 5.832264 6.768797 7.868948 3.943137 6.500586 6.439157 3.444462 3.448010 2.181740 2.182390 1.095756 6.017747 7.504022 6.355421 6.096020 4.340151 4.349407 2.515441 2.515271 0.000000 2.954877 0.990881 4.554976 4.005226 2.021675 4.484231 5.360956 3.950174 6.395364 5.269217 6.362560 2.887241 2.430233 5.336241 4.829308 5.794279 3.179030 7.413927 5.620634 7.362672 0.000000 3.616416 5.396364 0.989969 4.902802 4.031538 2.031815 5.252041 6.004212 6.538190 7.156497 7.391791 4.333776 3.450708 2.411234 2.471207 4.792995 6.160316 7.042321 8.043333 8.409911 5.516612 0.000000 C8H11O2P 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 0 159.05816099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,4,2,3,1/E:(2,3)(4,5)(6,7)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:22POOC3CCC3C3C3C3C3HHHHHHHHHHH/rB:;;s1;s1s2;s1s3;s4;s4;s7;s8;s9s10;s5;s5;s6;s6;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.4669907 0.6218344 0.4656704 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= 4278 NPrTT= 21173 LenC2= 4021 LenP2D= 13560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.09D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -802.198712526739 -802.234360737292 -0.035648210553 -802.411463283057 -0.177102545765 -802.417617480066 -0.006154197009 -802.424119912168 -0.006502432102 -802.424617422671 -0.000497510503 -802.424659664763 -0.000042242092 -802.424665702087 -0.000006037324 -802.424646787216 0.000018914871 -802.424646773153 0.000000014063 -802.424646871039 -0.000000097885 -802.424646941900 -0.000000070861 -802.424646943620 -0.000000001719 -802.424646943772 -0.000000000153 -802.424646943794 -0.000000000022 -802.424646943792 0.000000000002 -802.424646944 16 7.991292155457e+02 -3.240375275730e+03 9.628872035203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121518. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.20D-15 1.45D-09 XBig12= 2.70D+02 8.79D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 4.10D+01 1.13D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.49D-01 7.46D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 5.87D-05 7.80D-04. 39 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 1.38D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.58D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 4.80D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 310 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.888 -0.135 122.195 6.101 4.000 68.451 266.660 -2.514 243.931 19.572 17.680 117.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.200S Sat Nov 4 11:12:13 2017 -76.34076 -18.77477 -18.76668 -9.95705 -9.94528 -9.91719 -9.91024 -9.90890 -9.90688 -9.90658 -9.90391 -6.31924 -4.53649 -4.53609 -4.52985 -0.93876 -0.93089 -0.77537 -0.69281 -0.67493 -0.65214 -0.61365 -0.55224 -0.54426 -0.50445 -0.47730 -0.45726 -0.43782 -0.41141 -0.40348 -0.39789 -0.38485 -0.37324 -0.35646 -0.34951 -0.32735 -0.30899 -0.30202 -0.28696 -0.27337 -0.24207 -0.23205 -0.22687 -0.21831 -0.19489 -0.04282 -0.03992 -0.00018 0.00727 0.05224 0.06019 0.07508 0.09134 0.10161 0.11493 0.12319 0.13224 0.13709 0.14057 0.14811 0.16794 0.18195 0.19517 0.20230 0.22151 0.23545 0.26187 0.27060 0.27539 0.28300 0.28756 0.31018 0.31366 0.32967 0.33816 0.35475 0.36018 0.37102 0.37746 0.39368 0.40387 0.40840 0.41751 0.42922 0.44221 0.44509 0.45273 0.46531 0.49290 0.50995 0.54674 0.57341 0.59971 0.60716 0.61866 0.64179 0.65699 0.67138 0.70706 0.73704 0.75134 0.76839 0.82218 0.84240 0.87168 0.89121 0.90219 0.91580 0.92759 0.94421 0.94875 0.98575 1.01042 1.01949 1.07306 1.09841 1.13203 1.14980 1.18401 1.21550 1.28365 1.35727 1.48173 1.59090 1.65047 4.69609 4.79379 4.80725 6.48520 22.30462 22.49766 22.52503 22.54830 22.55848 22.64512 22.67003 22.77623 41.46193 41.48065 166.89022 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 P O O C C C C C C C C H H H H H H H H H H H 0.619137 -0.452023 -0.469867 -0.190979 -0.598948 -0.566979 -0.277290 -0.267687 -0.229220 -0.234275 -0.235484 0.257247 0.273928 0.227801 0.242263 0.225553 0.291145 0.226694 0.229010 0.229295 0.346341 0.354337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O C C C C C C C C 0.619137 -0.105682 -0.115531 -0.190979 -0.067773 -0.096915 -0.051737 0.023458 -0.002526 -0.005265 -0.006188 0.00000 -5.02183570e-03 -1.01923367e+00 5.35162138e-01 1.54887847e+02 -1.34785806e-01 1.22195167e+02 6.10083874e+00 4.00036089e+00 6.84508661e+01 -11.4835 -1.7265 -0.0003 0.0012 0.0019 6.6303 33.5630 63.5442 83.9762 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 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