Gaussian 09 GINC-KIMIK2024 CBGUSER 000012793 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.03556099999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16196.inp" -scrdir="/scratch/" chk=000012793.chk nprocshared=4 mem=7GB #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 000012793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 6 17 18 7 8 9 12 10 13 11 14 11 15 16 1.6189 1.6175 1.6183 1.5012 1.361 0.9808 0.9808 1.3948 1.3948 1.395 1.0841 1.3949 1.0866 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 17 18 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 10 16 16 104.1315 102.7628 115.2589 102.9236 115.6879 114.406 125.2127 118.9126 118.8853 120.0029 119.9974 119.9996 120.0026 122.6486 117.3482 120.0018 120.3291 119.6691 119.9949 120.0401 119.9649 119.9938 120.0039 120.0023 120.0073 119.9988 119.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 2 2 8 8 2 2 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 4 4 4 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 6 6 6 17 17 17 18 18 18 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 16 67.8063 174.874 -60.0033 -175.7873 77.2648 -48.2423 173.2209 -78.7913 47.5428 0.0029 -179.9503 -179.9487 -0.2304 0.0045 179.7228 179.958 -0.0358 0.0048 -179.989 -0.0092 179.93 -179.7421 0.197 -0.0095 -179.9983 179.9844 -0.0044 0.0045 179.9869 -179.9347 0.0478 0.0049 -179.9776 179.9936 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3327 LenP2D= 11474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 8.58D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00211 0.00374 0.00625 0.02155 0.02156 0.02157 0.02158 0.02160 0.02166 0.02215 0.02306 0.02519 0.10007 0.10882 0.12536 0.14485 0.15880 0.15979 0.15999 0.16002 0.16125 0.16343 0.17207 0.20474 0.22019 0.22092 0.23032 0.23609 0.27418 0.32547 0.35230 0.35269 0.35273 0.35366 0.35783 0.38980 0.42336 0.42788 0.46297 0.46464 0.46792 0.47806 0.48400 0.51082 0.51508 0.54374 0.67476 RFO step: Lambda=-7.46679904D-09. 1 2 0.00058462 0.00000015 0.00000013 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.27097 3.25555 3.21680 2.98896 2.70474 1.87410 1.87513 2.66832 2.66256 2.67119 2.06951 2.66963 2.06703 2.67229 2.06983 2.67356 2.06978 2.06923 1.75760 1.67321 2.11992 1.85336 2.00137 2.01098 2.15572 1.98625 1.99333 2.12257 2.02874 2.13066 2.06578 2.10584 2.11156 2.07204 2.08638 2.12476 2.10576 2.08078 2.09661 2.10105 2.08428 2.09784 2.09099 2.09634 2.09585 1.35170 -3.05110 -0.87978 -2.60300 1.94544 -0.29617 -0.29479 1.50218 -2.54506 0.74595 -2.44755 3.09407 -0.04421 0.00742 -3.13085 -3.08518 0.05776 0.00425 -3.13600 -0.01193 3.13877 3.12633 -0.00615 -0.01158 3.13746 3.12863 -0.00550 0.00482 -3.13491 3.13723 -0.00250 0.00718 -3.13627 3.14126 -0.00220 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 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 0.00000 0.00000 0.00002 0.00002 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00007 0.00007 -0.00050 -0.00050 -0.00051 -0.00009 -0.00014 -0.00011 0.00039 0.00038 -0.00003 -0.00005 -0.00002 -0.00005 0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00005 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 0.00006 0.00004 -0.00005 -0.00006 -0.00004 0.00003 -0.00007 -0.00009 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00017 0.00014 0.00016 -0.00033 -0.00041 -0.00027 -0.00026 -0.00018 -0.00033 0.00023 0.00029 0.00005 0.00003 -0.00002 -0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00008 0.00000 -0.00005 0.00003 0.00009 -0.00003 0.00004 -0.00008 0.00018 0.00004 0.00010 -0.00004 -0.00018 -0.00005 -0.00007 0.00007 0.00005 0.00005 0.00006 -0.00007 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00007 0.00005 -0.00003 -0.00004 -0.00006 -0.00003 -0.00001 -0.00007 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00022 0.00021 0.00022 -0.00083 -0.00090 -0.00078 -0.00035 -0.00032 -0.00043 0.00062 0.00067 0.00002 -0.00003 -0.00004 -0.00009 -0.00002 0.00001 0.00003 0.00007 -0.00006 0.00000 -0.00001 0.00005 0.00007 -0.00003 0.00004 -0.00007 0.00017 0.00003 0.00011 -0.00003 -0.00017 -0.00004 -0.00007 0.00007 3.27102 3.25560 3.21685 2.98889 2.70476 1.87407 1.87511 2.66833 2.66256 2.67119 2.06951 2.66963 2.06704 2.67229 2.06983 2.67357 2.06978 2.06923 1.75762 1.67328 2.11997 1.85333 2.00133 2.01092 2.15569 1.98624 1.99326 2.12255 2.02877 2.13066 2.06577 2.10585 2.11155 2.07205 2.08637 2.12476 2.10576 2.08078 2.09661 2.10104 2.08428 2.09784 2.09099 2.09633 2.09586 1.35192 -3.05088 -0.87956 -2.60383 1.94453 -0.29695 -0.29514 1.50186 -2.54550 0.74656 -2.44688 3.09408 -0.04424 0.00738 -3.13094 -3.08520 0.05777 0.00428 -3.13593 -0.01199 3.13877 3.12632 -0.00610 -0.01151 3.13743 3.12867 -0.00557 0.00499 -3.13487 3.13733 -0.00253 0.00701 -3.13631 3.14119 -0.00213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.002358 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.263564e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 3 4 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 6 17 18 7 8 9 12 10 13 11 14 11 15 16 1.7309 1.7228 1.7023 1.5817 1.4313 0.9917 0.9923 1.412 1.409 1.4135 1.0951 1.4127 1.0938 1.4141 1.0953 1.4148 1.0953 1.095 -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 2 2 2 3 3 4 1 1 1 2 2 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 6 17 18 7 8 8 9 12 12 10 13 13 11 14 14 11 15 15 10 16 16 100.7033 95.868 121.4625 106.1897 114.67 115.2209 123.5135 113.8038 114.2092 121.6143 116.2383 122.0778 118.3602 120.6558 120.9837 118.7193 119.5407 121.7399 120.6511 119.2201 120.1267 120.381 119.4204 120.1972 119.8052 120.1113 120.0834 -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 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 3 4 5 2 4 5 2 3 5 1 1 2 2 8 8 2 2 7 7 6 6 12 12 6 6 13 13 7 7 14 14 8 8 15 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 4 4 4 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 6 6 6 17 17 17 18 18 18 7 8 9 12 9 12 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 77.4465 -174.8149 -50.4076 -149.1409 111.4652 -16.9695 -16.8902 86.0686 -145.8214 42.7397 -140.2343 177.2769 -2.5331 0.4253 -179.3847 -176.7676 3.3094 0.2434 -179.6796 -0.6836 179.8382 179.1257 -0.3525 -0.6637 179.7635 179.2575 -0.3153 0.2763 -179.6169 179.7498 -0.1434 0.4115 -179.6952 179.9809 -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 0 167.03556099999997 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.618909 0.000000 1.617455 2.552574 0.000000 1.618293 2.529285 2.530979 0.000000 1.501229 2.636032 2.641007 2.623021 0.000000 2.648462 1.361048 3.195506 3.853314 3.292113 0.000000 2.994204 2.386745 3.193737 4.512455 3.212554 1.394818 0.000000 3.918629 2.386685 4.449362 4.876845 4.597120 1.394825 2.415897 0.000000 4.388463 3.658626 4.446901 5.900308 4.483270 2.416049 1.394959 2.789757 0.000000 5.064475 3.658545 5.419632 6.183423 5.559887 2.416013 2.789725 1.394921 2.415996 0.000000 5.253468 4.150738 5.418469 6.614228 5.513073 2.789690 2.415897 2.415980 1.394750 1.394900 0.000000 2.634255 2.673514 2.671993 4.246621 2.593421 2.179983 1.084100 3.415314 2.123829 3.872983 3.379666 0.000000 4.253944 2.635035 4.905780 4.874452 5.079471 2.158013 3.402838 1.086632 3.876377 2.151082 3.398491 4.323141 0.000000 4.999300 4.537845 4.896755 6.582080 4.890310 3.400548 2.154641 3.875872 1.086115 3.399997 2.153654 2.436815 4.962489 0.000000 6.029414 4.537382 6.406722 7.028692 6.568026 3.400263 3.875827 2.154212 3.400213 1.086102 2.154176 4.959013 2.475911 4.296812 0.000000 6.310531 5.236847 6.404985 7.694749 6.497552 3.875799 3.400167 3.400206 2.154009 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74214 1.22748 0.95161 1.02935 1.04300 0.08002 1.83120 1.83105 1.83310 0.16507 0.16548 0.16484 0.57894 0.57170 0.59637 0.37464 0.27530 0.20929 1.13207 0.85964 0.91768 0.92718 1.00084 1.22249 1.30436 0.22318 0.44018 0.50429 1.13216 0.85967 0.92351 0.93543 1.19868 1.18487 1.12882 0.46808 0.41950 0.41432 1.13216 0.85969 0.92412 0.93270 1.00148 1.18585 1.32536 0.25853 0.48401 0.56047 1.13257 0.85912 0.95729 0.99015 1.18755 1.11928 1.07754 0.46039 0.41652 0.37550 1.17436 0.81408 0.77901 0.21888 0.76428 0.95982 0.84636 -0.09910 -0.08079 0.18297 1.17429 0.81410 0.75334 0.50900 0.95114 0.91539 0.79430 0.10527 0.09053 0.24952 1.17431 0.81412 0.75145 0.52464 0.91391 0.94506 0.78790 0.03848 0.18290 0.23817 1.17439 0.81410 0.75668 0.51597 0.91813 0.94941 0.75500 -0.02328 0.13284 0.23865 1.17439 0.81415 0.75817 0.50011 0.93021 0.93560 0.75720 0.05598 0.02641 0.24042 1.17437 0.81416 0.75499 0.51268 0.94315 0.91886 0.76864 0.13928 -0.02117 0.24272 0.51794 0.20388 0.51485 0.22549 0.51963 0.24595 0.51934 0.24293 0.51990 0.24470 0.46578 0.12558 0.46504 0.12124 1.3720 1.2361 2.1889 2.8639 -46.0781 -68.4157 -78.6171 4.7543 7.2121 5.9907 18.2923 -4.0454 -14.2468 4.7543 7.2121 5.9907 32.3014 2.3063 3.4525 -31.6372 9.7798 22.2249 -12.9923 -3.0406 8.6778 16.6282 -1490.5876 -406.0629 -212.6626 24.8088 58.0110 17.3108 11.7625 15.8834 8.9808 -409.5375 -413.3365 -110.4649 50.8109 23.9511 2.4980 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.730925 0.000000 1.722762 2.659258 0.000000 1.702256 2.548775 2.738776 0.000000 1.581687 2.890632 2.782861 2.773797 0.000000 2.789344 1.431286 3.388740 3.947225 3.520329 0.000000 3.280054 2.482171 4.016978 4.682004 3.351622 1.412015 0.000000 3.942495 2.411823 4.162435 4.892352 4.875531 1.408965 2.468214 0.000000 4.654985 3.753908 5.170786 6.075845 4.653843 2.426530 1.413533 2.832179 0.000000 5.142761 3.709539 5.291213 6.239008 5.841673 2.427723 2.838002 1.412710 2.447494 0.000000 5.435916 4.234555 5.720318 6.742779 5.754683 2.805347 2.456809 2.453373 1.414115 1.414789 0.000000 2.995096 2.735134 3.982076 4.424436 2.585783 2.184037 1.095137 3.457347 2.188885 3.933052 3.453409 0.000000 4.151288 2.603118 4.212532 4.788970 5.348383 2.168262 3.448796 1.093827 3.925700 2.194999 3.454753 4.345642 0.000000 5.321517 4.645393 5.887465 6.797792 5.011814 3.419383 2.170110 3.927483 1.095307 3.441501 2.180422 2.512059 5.020963 0.000000 6.066056 4.581098 6.072306 7.054767 6.874555 3.420495 3.933280 2.171525 3.441851 1.095283 2.181764 5.028312 2.526269 4.349538 0.000000 6.505180 5.329323 6.729430 7.835845 6.743590 3.900337 3.447315 3.444540 2.179994 2.180301 1.094990 4.357653 4.362406 2.513202 2.514568 0.000000 2.308804 3.513010 0.991732 3.365875 2.853189 4.106956 4.480764 4.943243 5.566024 5.950132 6.220477 4.299279 5.091609 6.147854 6.754405 7.175507 0.000000 2.295124 2.455207 3.171183 0.992277 3.571417 3.878901 4.839041 4.597784 6.176592 5.990955 6.666655 4.774841 4.315197 7.000365 6.707029 7.758208 3.965296 0.000000 2.1807753 0.5435990 0.4951684 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= 131 131 131 131 131 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3310 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.00D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.762544678990 -873.655067235885 0.107477443105 -873.970664915856 -0.315597679971 -873.284335949388 0.686328966469 -874.173837649145 -0.889501699758 -874.210626737859 -0.036789088714 -874.213743410906 -0.003116673047 -874.213989372166 -0.000245961260 -874.214008403158 -0.000019030991 -874.214010784313 -0.000002381156 -874.213928740571 0.000082043742 -874.213928851348 -0.000000110777 -874.213928853836 -0.000000002487 -874.213928968130 -0.000000114294 -874.213928976024 -0.000000007894 -874.213928976673 -0.000000000650 -874.213928976692 -0.000000000019 -874.213928976687 0.000000000006 -874.213928977 18 8.718810466434e+02 -3.520666949764e+03 1.044379018360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.39774894e-01 4.86337989e-01 8.61184185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 0.005038744 -0.010921941 0.000664044 0.008601085 -0.051073791 0.007741196 -0.007256599 0.021393653 0.053944455 0.030224735 -0.044159047 0.003627873 0.008500506 0.059764789 -0.065954636 -0.028618053 0.016156206 0.001098299 -0.002692064 0.015957527 0.001298846 0.005766328 -0.017998698 -0.000950878 -0.002056570 0.005608939 0.000337976 -0.004828181 -0.003458637 -0.000153946 -0.014774224 0.005113843 0.000361742 0.006941413 0.002375847 -0.000965936 0.003940177 -0.004836552 -0.000196463 -0.000203195 0.006049786 0.000082439 -0.003595506 -0.004876418 -0.000039306 -0.006075010 0.001996382 0.000148872 -0.000569339 0.003938790 0.002685980 0.001655754 -0.001030677 -0.003730555 0.065954636 0.018976620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.251092298772 -874.251109098282 -0.000016799509 -874.251108927187 0.000000171095 -874.251109240242 -0.000000313055 -874.251109286618 -0.000000046376 -874.251109304242 -0.000000017624 -874.251109305152 -0.000000000909 -874.251109305240 -0.000000000088 -874.251109305233 0.000000000007 -874.251109305248 -0.000000000015 -874.251109305 10 8.707082402586e+02 -3.466377403992e+03 1.018062363226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 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 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 -76.549290 -18.826037 -18.817588 -18.815231 -18.773746 -9.985902 -9.922568 -9.921929 -9.921880 -9.920386 -9.917717 -6.517490 -4.734026 -4.733719 -4.733319 -1.017595 -0.966621 -0.960713 -0.907264 -0.789157 -0.693765 -0.691351 -0.621703 -0.568530 -0.555786 -0.524058 -0.506837 -0.461085 -0.434186 -0.414734 -0.406499 -0.391750 -0.387175 -0.368701 -0.352289 -0.338784 -0.329840 -0.322622 -0.317349 -0.306163 -0.297777 -0.268115 -0.263630 -0.241175 -0.225986 -0.084638 -0.052931 -0.045528 -0.012518 0.009193 0.038734 0.066239 0.072204 0.084463 0.100861 0.123411 0.131201 0.144185 0.149093 0.159606 0.208037 0.213295 0.256620 0.260989 0.262862 0.303104 0.313718 0.321871 0.340661 0.342965 0.360022 0.366285 0.373350 0.384096 0.390458 0.401019 0.414860 0.420934 0.437908 0.443083 0.460555 0.471133 0.515398 0.547753 0.581503 0.591640 0.601799 0.606897 0.621326 0.630365 0.645006 0.650876 0.688819 0.704595 0.722859 0.744052 0.765448 0.788875 0.825707 0.857317 0.889391 0.897761 0.923414 0.928777 0.942425 0.982992 1.032386 1.051789 1.098229 1.169635 1.237691 1.292223 1.334752 1.458011 1.493649 1.563466 1.727259 4.571334 4.610555 4.658711 6.102642 22.254289 22.502833 22.541530 22.613060 22.648793 22.753083 41.365385 41.430402 41.460132 41.527579 166.439824 106.133851 29.116482 29.117626 29.117396 29.118658 15.957912 15.956194 15.955537 15.955646 15.954664 15.956284 15.610725 14.676501 14.678683 14.676058 2.502296 2.708334 2.755035 2.871954 1.565060 1.708503 1.737940 2.224735 1.518456 1.794460 1.991319 1.585858 1.353022 1.687278 2.121578 1.411264 1.283110 1.665397 2.101409 2.151378 1.773451 1.633805 1.698305 2.066567 1.911861 2.222539 2.311694 2.354067 1.150087 1.511141 3.285700 1.421947 1.631499 2.631696 2.507558 2.136096 2.011259 2.143788 1.733890 1.746857 1.181166 1.199510 1.309079 2.201766 1.614214 1.223659 1.116282 1.464249 1.252108 1.341245 1.317084 1.566157 1.368175 2.006781 2.082557 1.722616 1.538491 1.545036 1.730381 2.153279 2.221435 1.952943 2.019834 2.655199 2.094966 1.886865 2.009134 2.422560 2.267208 2.370110 2.324539 2.609139 3.377290 2.067246 2.337281 2.229073 2.046990 2.774736 2.639993 2.620369 2.907225 2.737943 2.848559 2.923227 3.057641 2.897368 2.938683 2.767646 2.826523 2.879692 2.930766 3.060464 2.969121 2.656143 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5 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74226 1.22732 0.95369 1.02805 1.05693 0.19471 1.82787 1.83181 1.82852 0.16614 0.16428 0.16599 0.53131 0.58723 0.53908 0.33744 0.15956 0.27835 1.13236 0.85939 0.93445 0.95083 0.97683 1.17960 1.26684 0.29219 0.48081 0.51977 1.13239 0.85947 0.94229 0.94708 1.28031 1.15688 0.99396 0.55103 0.44190 0.33874 1.13236 0.85948 0.94039 0.95214 1.13706 1.03616 1.26769 0.49163 0.31440 0.52791 1.13276 0.85900 0.97146 1.00503 1.17528 0.93980 1.18975 0.48372 0.33671 0.48911 1.17449 0.81406 0.77619 0.31170 0.72818 0.94693 0.84100 -0.06082 -0.09144 0.16446 1.17435 0.81413 0.75207 0.54108 0.93404 0.90707 0.78744 0.09906 0.10597 0.23787 1.17437 0.81412 0.75339 0.54124 0.91113 0.92734 0.78288 0.05939 0.17411 0.22855 1.17443 0.81416 0.75771 0.52399 0.90572 0.93251 0.76112 -0.02662 0.12747 0.22766 1.17443 0.81418 0.75818 0.51519 0.91620 0.92013 0.76394 0.04396 0.04900 0.23560 1.17441 0.81420 0.75532 0.52795 0.93666 0.89879 0.77030 0.14407 -0.00485 0.22690 0.50733 0.20642 0.51100 0.23398 0.51481 0.25145 0.51515 0.25111 0.51512 0.25152 0.46659 0.13174 0.46385 0.12338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O C C C C C C H H H H H H H 1.379458 -0.593072 -0.644045 -0.659229 -0.582619 0.395251 -0.353080 -0.366530 -0.198133 -0.190810 -0.243747 0.286252 0.255020 0.233745 0.233740 0.233364 0.401668 0.412767 0.00000 -8.98197022e-01 -6.17336819e-01 5.63851117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2830 -1.5691 1.4332 3.1190 -70.5107 -67.4826 -71.0087 -5.9161 4.4733 4.1332 -0.8434 2.1847 -1.3414 -5.9161 4.4733 4.1332 -127.6959 -51.0909 0.0942 -33.7400 -24.6205 18.0476 -3.8099 0.1534 -3.2788 22.6279 -2286.5359 -456.6186 -217.2209 -68.0857 -9.7389 -93.5675 19.1227 -24.9414 53.0201 -423.5041 -398.4641 -114.4845 47.6929 -17.6100 17.2940 0 -874.2511093 2.39E-9 9.963E-6 -0.6270415,1.6243079,-0.9972664,-4.398459,3.3257543,3.0729152 C01 [X(C6H7O4P1)] -0.898197 -0.6173368 0.5638511 @ -0.000000835 0.000020724 -0.000028219 -0.000011164 -0.000010160 -0.000011905 0.000012845 0.000020621 0.000018719 0.000007332 -0.000012985 -0.000003040 0.000001703 -0.000029609 0.000014631 -0.000006961 -0.000005581 -0.000001856 0.000000834 0.000001424 -0.000002587 -0.000007232 0.000005061 -0.000000494 -0.000000530 -0.000000372 0.000010328 0.000003938 0.000001949 0.000015560 -0.000000825 0.000005089 -0.000007791 -0.000001801 0.000000214 -0.000003415 -0.000001191 0.000000407 0.000004346 0.000001941 0.000002417 0.000001904 0.000000011 0.000003545 0.000005142 0.000001710 0.000004952 0.000005990 0.000005086 -0.000015697 -0.000018917 -0.000004863 0.000008002 0.000001605 167.03556099999997 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000012793 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H7O4P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 167.03556099999997 0 1 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2739.inp" -scrdir="/scratch/" chk=000012793-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000012793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000068 0.000025 0.066210 0.021098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.485015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 703.3556829994 132 304 132 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.730925 0.000000 1.722762 2.659258 0.000000 1.702256 2.548775 2.738776 0.000000 1.581687 2.890632 2.782862 2.773797 0.000000 2.789344 1.431285 3.388740 3.947225 3.520329 0.000000 3.280054 2.482171 4.016978 4.682004 3.351621 1.412016 0.000000 3.942496 2.411823 4.162435 4.892352 4.875531 1.408965 2.468215 0.000000 4.654985 3.753908 5.170787 6.075845 4.653843 2.426531 1.413533 2.832180 0.000000 5.142761 3.709539 5.291213 6.239008 5.841672 2.427723 2.838002 1.412710 2.447494 0.000000 5.435916 4.234555 5.720318 6.742778 5.754682 2.805347 2.456809 2.453373 1.414115 1.414788 0.000000 2.995096 2.735134 3.982076 4.424435 2.585782 2.184037 1.095137 3.457347 2.188885 3.933052 3.453409 0.000000 4.151288 2.603117 4.212532 4.788970 5.348383 2.168261 3.448796 1.093827 3.925701 2.194999 3.454753 4.345642 0.000000 5.321517 4.645393 5.887466 6.797791 5.011813 3.419383 2.170110 3.927484 1.095307 3.441501 2.180423 2.512059 5.020963 0.000000 6.066055 4.581097 6.072306 7.054766 6.874555 3.420495 3.933280 2.171524 3.441851 1.095283 2.181764 5.028311 2.526268 4.349538 0.000000 6.505180 5.329322 6.729431 7.835844 6.743590 3.900337 3.447315 3.444540 2.179993 2.180301 1.094990 4.357653 4.362406 2.513202 2.514569 0.000000 2.308803 3.513009 0.991731 3.365875 2.853190 4.106955 4.480763 4.943242 5.566024 5.950132 6.220476 4.299278 5.091609 6.147854 6.754404 7.175507 0.000000 2.295125 2.455207 3.171182 0.992277 3.571416 3.878900 4.839041 4.597784 6.176592 5.990955 6.666654 4.774840 4.315196 7.000365 6.707029 7.758207 3.965295 0.000000 C6H7O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.03556099999997 AuxInfo=1/0/N:11,9,10,7,8,6,3,4,5,2,1/E:(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.4/rA:18P4OOOO1C3C3C3C3C3C3HHHHHHH/rB:s1;s1;s1;s1;s2;s6;s6;s7;s8;s9s10;s7;s8;s9;s10;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 2.1807750 0.5435990 0.4951684 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18017 LenC2= 3310 LenP2D= 11335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.00D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -873.799005422294 -873.497665848867 0.301339573427 -873.851479654648 -0.353813805781 -873.297801431669 0.553678222979 -874.236915395443 -0.939113963774 -874.239167490182 -0.002252094739 -874.250854880374 -0.011687390192 -874.251118690522 -0.000263810148 -874.251144454712 -0.000025764190 -874.251150049882 -0.000005595170 -874.251107062383 0.000042987499 -874.251107217288 -0.000000154905 -874.251107254466 -0.000000037178 -874.251107412308 -0.000000157842 -874.251107454072 -0.000000041764 -874.251107455104 -0.000000001031 -874.251107455154 -0.000000000050 -874.251107455146 0.000000000008 -874.251107455 18 8.707082535085e+02 -3.466377315465e+03 1.018062271502e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 2.23D+02 7.94D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 7.80D+01 2.76D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 3.76D-01 1.03D-01. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 2.14D-04 1.81D-03. 42 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 4.27D-08 2.36D-05. 7 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 3.19D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 6.27D-16 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 268 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.176 0.728 101.424 -6.761 -0.415 57.673 220.933 4.162 230.902 -21.583 -5.960 95.720 (Enter /mnt/data/applications/G09/g09/l716.exe) PT453.300S 2017-04-21T08:29:31.000+02:00 -76.54929 -18.82605 -18.81758 -18.81523 -18.77376 -9.98591 -9.92257 -9.92192 -9.92187 -9.92038 -9.91771 -6.51749 -4.73403 -4.73372 -4.73332 -1.01760 -0.96662 -0.96071 -0.90727 -0.78915 -0.69376 -0.69135 -0.62170 -0.56853 -0.55579 -0.52406 -0.50683 -0.46108 -0.43419 -0.41474 -0.40650 -0.39175 -0.38718 -0.36870 -0.35229 -0.33878 -0.32984 -0.32262 -0.31735 -0.30616 -0.29778 -0.26812 -0.26364 -0.24117 -0.22598 -0.08464 -0.05293 -0.04553 -0.01253 0.00919 0.03873 0.06622 0.07220 0.08446 0.10087 0.12341 0.13120 0.14418 0.14909 0.15960 0.20802 0.21329 0.25662 0.26098 0.26284 0.30307 0.31370 0.32188 0.34064 0.34295 0.36002 0.36630 0.37333 0.38406 0.39047 0.40101 0.41482 0.42093 0.43791 0.44308 0.46047 0.47112 0.51540 0.54772 0.58150 0.59167 0.60180 0.60691 0.62135 0.63039 0.64503 0.65081 0.68881 0.70459 0.72282 0.74403 0.76545 0.78888 0.82570 0.85732 0.88941 0.89775 0.92339 0.92878 0.94241 0.98299 1.03239 1.05177 1.09822 1.16963 1.23769 1.29222 1.33471 1.45803 1.49366 1.56346 1.72720 4.57133 4.61056 4.65870 6.10265 22.25429 22.50283 22.54153 22.61306 22.64879 22.75308 41.36539 41.43040 41.46012 41.52757 166.43982 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O C C C C C C H H H H H H H 1.379364 -0.592976 -0.644009 -0.659218 -0.582540 0.395007 -0.352905 -0.366471 -0.198176 -0.190810 -0.243725 0.286180 0.255019 0.233754 0.233733 0.233342 0.401669 0.412763 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 O O C C C C C C 1.379364 -0.592976 -0.242339 -0.246456 -0.582540 0.395007 -0.066725 -0.111452 0.035578 0.042923 -0.010383 0.00000 -8.72037451e-01 -7.04980945e-01 4.97992721e-01 1.30176472e+02 7.27979357e-01 1.01423679e+02 -6.76131150e+00 -4.14560291e-01 5.76727806e+01 -12.7088 -3.5031 0.0020 0.0022 0.0023 6.9208 26.3186 44.2316 94.5925 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 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 26.2844 44.1518 94.5852 119.3032 193.9843 216.4951 241.1628 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