Gaussian 09 GINC-KIMIK2027 CBGUSER 000126488 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.0069219999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25896.inp" -scrdir="/scratch/" chk=000126488.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 000126488 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 15 7 8 10 16 15 16 25 26 27 28 12 13 17 18 14 19 20 15 21 22 16 23 24 1.6207 1.6206 1.5028 1.7804 1.6208 1.6206 1.5028 1.7793 1.2229 1.2232 0.9809 0.9809 0.9808 0.9809 1.5339 1.5264 1.096 1.0965 1.5258 1.0952 1.0967 1.5074 1.0952 1.0953 1.5059 1.0951 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 9 7 7 7 8 8 10 1 1 2 2 12 12 12 13 13 17 11 11 11 14 14 19 11 11 11 15 15 21 12 12 12 16 16 23 1 1 3 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 25 26 27 28 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 3 13 13 4 14 14 101.7791 113.3463 107.0951 113.3992 106.6506 113.6373 101.7932 113.2981 107.2212 113.3888 106.414 113.7745 118.8119 118.8031 118.8208 118.8004 112.228 110.0888 109.4286 109.1584 108.7429 107.0484 112.2006 110.0188 109.2377 109.9108 108.527 106.7831 112.8616 110.0505 110.2491 108.8587 107.4923 107.1331 112.2188 110.2488 110.4866 107.8188 108.5717 107.3321 117.2048 117.7294 125.0505 117.4238 118.0197 124.5491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 9 15 5 9 15 5 5 6 6 9 9 8 10 16 7 10 16 7 7 8 8 10 10 13 13 13 17 17 17 18 18 18 12 12 12 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 11 11 21 21 22 22 12 12 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 6 6 6 15 15 15 15 15 15 7 7 7 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 25 25 25 26 26 26 3 13 3 13 3 13 27 27 27 28 28 28 4 14 4 14 4 14 14 19 20 14 19 20 14 19 20 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 1 3 1 3 1 3 2 4 2 4 2 4 -73.4294 48.7018 174.8327 73.3514 -48.7435 -174.5754 115.394 -65.9576 7.0391 -174.3125 -118.6489 59.9995 73.5493 -48.5535 -174.9241 -73.3388 48.7016 174.5256 -82.974 96.0854 25.3488 -155.5918 150.9385 -30.0021 -177.2492 60.0557 -56.8575 60.951 -61.7441 -178.6573 -56.4374 -179.1325 63.9544 -62.9844 58.8391 176.8017 59.3449 -178.8316 -60.869 175.809 -62.3674 55.5951 -62.8649 176.9357 58.4592 59.8912 -60.3082 -178.7847 176.3323 56.1329 -62.3436 124.1871 -57.2813 1.694 -179.7744 -114.0304 64.5012 -60.0673 118.9191 61.533 -119.4806 177.5161 -3.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7263 LenP2D= 22808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.27D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00165 0.00187 0.00300 0.00520 0.00593 0.00746 0.00856 0.01296 0.01948 0.02262 0.02579 0.03346 0.03679 0.03905 0.04279 0.04812 0.04855 0.05107 0.05506 0.06665 0.06986 0.08427 0.08493 0.08927 0.09352 0.09564 0.09883 0.10521 0.11468 0.12373 0.12876 0.13104 0.13332 0.13758 0.14107 0.14392 0.16009 0.16028 0.16494 0.17173 0.19563 0.20387 0.20947 0.21973 0.22312 0.23900 0.24398 0.24802 0.25326 0.26937 0.29582 0.30562 0.30603 0.31798 0.32301 0.33860 0.34045 0.34078 0.34149 0.34167 0.34221 0.34280 0.34518 0.35948 0.38732 0.45010 0.47037 0.47666 0.51075 0.51183 0.51238 0.51302 0.57515 0.75608 0.92475 0.93387 1.42860 RFO step: Lambda=-2.12790203D-07. 1 2 3 0.00161344 0.00000208 0.00000000 0.00000233 0.00000142 0.00000142 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.26180 3.27514 3.01093 3.69566 3.27514 3.24499 3.01446 3.72479 2.35403 2.34407 1.87201 1.87381 1.89451 1.87421 2.92460 2.91479 2.09186 2.09048 2.94289 2.09092 2.09173 2.84740 2.09476 2.10308 2.86473 2.09339 2.08763 1.75304 2.05849 1.70497 2.00081 1.82504 2.07111 1.69608 2.03172 1.85153 2.05712 1.80791 1.98338 2.02675 1.99925 2.02960 1.98113 1.96380 1.92884 1.90810 1.91286 1.89027 1.85646 1.97563 1.94247 1.91085 1.90156 1.87406 1.85410 1.99926 1.96563 1.94108 1.87864 1.85165 1.81489 1.96841 1.88240 1.94032 1.88064 1.88789 1.90246 2.03272 2.03145 2.21737 2.09737 1.97583 2.20993 -1.22766 0.95892 -3.08532 2.67187 0.44662 -1.85095 2.68618 -0.51250 0.88943 -2.30925 -1.36675 1.71776 2.91733 0.71732 -1.50844 -0.28767 1.89410 -2.18180 -1.27548 1.85488 0.50022 -2.65260 2.75341 -0.39941 3.11169 0.96302 -1.08143 0.96710 -1.18157 3.05716 -1.07054 3.06398 1.01952 -1.29493 0.85970 2.88901 0.85860 3.01323 -1.24064 2.87705 -1.25150 0.77781 -1.03856 -3.11310 1.08535 1.13254 -0.94200 -3.02673 3.13363 1.05908 -1.02565 3.06045 -0.14518 0.85987 -2.34576 -1.07455 2.00300 -1.00294 2.12656 1.07264 -2.08105 3.12696 -0.02673 -0.00011 -0.00007 0.00002 -0.00003 0.00002 -0.00012 0.00010 0.00006 0.00004 -0.00006 0.00000 0.00000 0.00006 -0.00002 0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 0.00003 -0.00005 0.00006 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00006 0.00002 0.00004 -0.00006 0.00004 0.00002 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00017 -0.00014 0.00008 -0.00042 -0.00016 -0.00006 0.00021 0.00031 0.00010 -0.00011 -0.00001 -0.00001 0.00009 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00000 -0.00006 0.00002 0.00002 0.00005 0.00004 0.00002 -0.00020 0.00016 0.00020 -0.00001 0.00024 -0.00034 0.00048 -0.00071 0.00038 0.00049 -0.00088 0.00025 0.00003 0.00007 -0.00043 0.00047 -0.00003 0.00000 0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00000 -0.00002 0.00004 -0.00004 0.00004 0.00008 -0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00032 0.00005 0.00003 -0.00019 -0.00010 -0.00013 -0.00019 0.00017 0.00002 0.00009 -0.00013 0.00005 0.00029 0.00022 0.00004 0.00232 0.00228 0.00254 0.00006 0.00002 0.00016 0.00012 0.00023 0.00018 -0.00058 -0.00114 -0.00126 -0.00698 -0.00725 -0.00732 -0.00065 -0.00056 -0.00033 -0.00024 -0.00021 -0.00012 0.00032 0.00029 0.00025 0.00027 0.00024 0.00020 0.00026 0.00022 0.00019 0.00019 0.00020 0.00014 0.00021 0.00022 0.00016 0.00021 0.00023 0.00016 0.00017 0.00017 0.00028 0.00018 0.00019 0.00030 0.00022 0.00023 0.00034 -0.00053 -0.00059 -0.00050 -0.00056 -0.00049 -0.00055 0.00108 0.00118 0.00121 0.00130 0.00090 0.00100 -0.00019 -0.00016 0.00001 0.00008 0.00009 -0.00022 0.00005 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00006 -0.00002 0.00005 0.00013 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00009 -0.00001 -0.00003 -0.00009 0.00001 0.00002 0.00042 -0.00024 0.00015 0.00010 -0.00029 -0.00008 0.00005 0.00001 -0.00079 -0.00010 0.00023 0.00049 0.00017 0.00003 -0.00018 -0.00001 -0.00003 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 0.00009 -0.00005 -0.00009 -0.00007 0.00003 0.00003 0.00019 -0.00011 -0.00002 0.00005 -0.00003 0.00012 -0.00002 -0.00006 -0.00001 0.00007 -0.00024 0.00016 0.00007 -0.00147 -0.00116 -0.00128 -0.00121 -0.00127 -0.00099 -0.00112 -0.00115 -0.00155 -0.00157 -0.00135 -0.00138 -0.00082 -0.00073 -0.00073 0.00107 0.00107 0.00184 0.00110 0.00067 0.00099 0.00055 0.00136 0.00093 -0.00031 -0.00031 -0.00038 -0.00025 -0.00024 -0.00031 -0.00029 -0.00029 -0.00036 0.00013 0.00005 0.00018 0.00009 0.00001 0.00014 0.00008 0.00000 0.00013 -0.00034 -0.00022 -0.00022 -0.00036 -0.00024 -0.00023 -0.00027 -0.00015 -0.00014 -0.00023 -0.00027 -0.00010 -0.00013 -0.00034 -0.00037 0.00009 -0.00039 -0.00003 -0.00050 0.00000 -0.00047 -0.00036 -0.00029 0.00009 -0.00034 -0.00007 -0.00028 0.00026 0.00029 0.00011 -0.00010 -0.00002 -0.00001 0.00015 -0.00007 0.00009 0.00012 -0.00001 0.00000 -0.00005 0.00001 -0.00001 -0.00015 0.00001 -0.00001 -0.00004 0.00005 0.00004 0.00022 -0.00008 0.00035 0.00008 -0.00005 -0.00041 0.00052 -0.00070 -0.00041 0.00039 -0.00065 0.00073 0.00021 0.00011 -0.00062 0.00046 -0.00006 0.00001 0.00008 0.00002 -0.00005 0.00000 -0.00003 -0.00001 -0.00006 0.00004 -0.00006 0.00012 0.00002 -0.00016 -0.00008 0.00004 0.00003 0.00018 0.00021 0.00003 0.00008 -0.00022 0.00002 -0.00015 -0.00025 0.00016 0.00009 -0.00015 0.00003 0.00012 -0.00117 -0.00095 -0.00124 0.00111 0.00101 0.00154 -0.00106 -0.00113 -0.00138 -0.00145 -0.00113 -0.00120 -0.00139 -0.00188 -0.00199 -0.00590 -0.00618 -0.00549 0.00045 0.00010 0.00066 0.00031 0.00115 0.00081 0.00001 -0.00002 -0.00012 0.00002 -0.00001 -0.00011 -0.00003 -0.00006 -0.00017 0.00031 0.00026 0.00032 0.00029 0.00024 0.00030 0.00028 0.00023 0.00029 -0.00018 -0.00005 0.00006 -0.00018 -0.00005 0.00006 -0.00004 0.00009 0.00020 -0.00076 -0.00086 -0.00060 -0.00069 -0.00083 -0.00093 0.00117 0.00079 0.00118 0.00080 0.00090 0.00053 3.26144 3.27485 3.01102 3.69532 3.27507 3.24471 3.01472 3.72508 2.35413 2.34397 1.87200 1.87380 1.89466 1.87414 2.92469 2.91491 2.09185 2.09048 2.94284 2.09094 2.09172 2.84725 2.09477 2.10307 2.86469 2.09344 2.08766 1.75325 2.05841 1.70533 2.00089 1.82499 2.07070 1.69660 2.03103 1.85112 2.05751 1.80726 1.98411 2.02696 1.99935 2.02899 1.98159 1.96374 1.92885 1.90817 1.91288 1.89022 1.85647 1.97560 1.94245 1.91079 1.90161 1.87401 1.85422 1.99929 1.96546 1.94100 1.87868 1.85168 1.81507 1.96862 1.88243 1.94040 1.88042 1.88791 1.90232 2.03248 2.03161 2.21746 2.09722 1.97586 2.21005 -1.22883 0.95797 -3.08656 2.67298 0.44764 -1.84941 2.68512 -0.51363 0.88805 -2.31070 -1.36788 1.71656 2.91594 0.71545 -1.51043 -0.29357 1.88792 -2.18728 -1.27504 1.85498 0.50088 -2.65228 2.75456 -0.39860 3.11170 0.96300 -1.08156 0.96712 -1.18158 3.05705 -1.07057 3.06392 1.01936 -1.29462 0.85995 2.88934 0.85889 3.01346 -1.24034 2.87734 -1.25128 0.77811 -1.03873 -3.11315 1.08541 1.13237 -0.94205 -3.02667 3.13359 1.05917 -1.02545 3.05968 -0.14604 0.85927 -2.34646 -1.07539 2.00208 -1.00177 2.12736 1.07382 -2.08024 3.12786 -0.02620 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000028 0.008015 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.018697e-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 R23 R24 R25 R26 R27 1 1 1 1 2 2 2 2 3 4 5 6 7 8 11 11 11 11 12 12 12 13 13 13 14 14 14 5 6 9 15 7 8 10 16 15 16 25 26 27 28 12 13 17 18 14 19 20 15 21 22 16 23 24 1.7261 1.7331 1.5933 1.9557 1.7331 1.7172 1.5952 1.9711 1.2457 1.2404 0.9906 0.9916 1.0025 0.9918 1.5476 1.5424 1.107 1.1062 1.5573 1.1065 1.1069 1.5068 1.1085 1.1129 1.5159 1.1078 1.1047 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 5 6 6 9 7 7 7 8 8 10 1 1 2 2 12 12 12 13 13 17 11 11 11 14 14 19 11 11 11 15 15 21 12 12 12 16 16 23 1 1 3 2 2 4 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 6 9 15 9 15 15 8 10 16 10 16 16 25 26 27 28 13 17 18 17 18 18 14 19 20 19 20 20 15 21 22 21 22 22 16 23 24 23 24 24 3 13 13 4 14 14 100.4416 117.9428 97.6879 114.6378 104.5672 118.6661 97.1784 116.409 106.085 117.8643 103.5855 113.6391 116.1244 114.5483 116.2878 113.5105 112.5174 110.5146 109.3258 109.5987 108.3043 106.3675 113.1952 111.2951 109.4839 108.9515 107.3759 106.2322 114.5494 112.6222 111.2156 107.6382 106.0918 103.9856 112.7818 107.8536 111.172 107.7525 108.1682 109.0031 116.4666 116.3934 127.0462 120.1703 113.2067 126.6194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 9 15 5 9 15 5 5 6 6 9 9 8 10 16 7 10 16 7 7 8 8 10 10 13 13 13 17 17 17 18 18 18 12 12 12 17 17 17 18 18 18 11 11 11 19 19 19 20 20 20 11 11 21 21 22 22 12 12 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 5 5 6 6 6 15 15 15 15 15 15 7 7 7 8 8 8 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 25 25 25 26 26 26 3 13 3 13 3 13 27 27 27 28 28 28 4 14 4 14 4 14 14 19 20 14 19 20 14 19 20 15 21 22 15 21 22 15 21 22 16 23 24 16 23 24 16 23 24 1 3 1 3 1 3 2 4 2 4 2 -70.3395 54.9419 -176.7757 153.0868 25.5896 -106.0516 153.9065 -29.3643 50.9606 -132.3102 -78.309 98.4201 167.1506 41.0997 -86.4271 -16.4822 108.5241 -125.0076 -73.0797 106.2771 28.6606 -151.9826 157.7587 -22.8846 178.2867 55.1771 -61.9616 55.4109 -67.6988 175.1625 -61.3372 175.5531 58.4144 -74.1941 49.257 165.5283 49.1941 172.6452 -71.0836 164.8429 -71.7059 44.5653 -59.5049 -178.3676 62.1861 64.8899 -53.9728 -173.4191 179.5437 60.681 -58.7653 175.3508 -8.3183 49.2668 -134.4022 -61.5674 114.7635 -57.464 121.8432 61.4576 -119.2353 179.1615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0069219999999 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.918827 0.000000 2.579931 4.451268 0.000000 7.047371 2.582093 5.504079 0.000000 1.620703 5.629859 3.599567 6.827036 0.000000 1.620622 6.081576 2.846635 7.688806 2.515046 0.000000 5.185936 1.620798 3.223579 3.336363 5.339429 5.203719 0.000000 7.437624 1.620614 5.712667 2.896300 7.225407 7.467544 2.515364 0.000000 1.502811 7.309536 3.628984 8.172338 2.610656 2.611377 6.533563 8.828107 0.000000 5.735250 1.502801 4.845613 3.791391 5.127577 5.750340 2.610008 2.611207 7.192789 0.000000 3.940913 3.914462 3.051770 3.616112 4.034503 5.061488 3.622616 5.274423 4.761991 4.539824 0.000000 4.003047 3.281430 3.617774 3.477963 3.507808 4.989783 3.519622 4.802751 5.061957 3.482651 1.533851 0.000000 2.817722 4.994746 2.425856 5.089982 3.353630 4.122355 4.358801 6.419465 3.369251 5.430190 1.526405 2.540471 0.000000 5.492493 2.819837 4.822761 2.419374 4.878920 6.346188 3.660798 4.076690 6.586894 3.171188 2.539593 1.525838 3.899272 0.000000 1.780425 4.816043 1.222865 5.620666 2.737344 2.729444 3.910348 6.251415 2.752077 5.062604 2.527820 3.066260 1.507370 4.483924 0.000000 6.102453 1.779349 4.805595 1.223211 5.743700 6.704771 2.738747 2.724365 7.308503 2.753268 3.051109 2.516703 4.468482 1.505926 4.842909 0.000000 4.413920 3.410047 2.828376 3.104561 4.701942 5.277390 2.874146 4.591510 5.337968 4.332567 1.095956 2.169933 2.151521 2.797752 2.764772 2.721412 0.000000 4.792280 4.611974 4.045882 3.679826 4.827717 6.044064 4.490347 5.842131 5.401078 5.318501 1.096468 2.161896 2.146560 2.752450 3.457889 3.379906 1.762946 0.000000 3.498826 2.872919 3.104169 3.879226 2.982039 4.199612 2.971205 4.487612 4.778564 2.808005 2.168456 1.095169 2.790154 2.160036 2.729913 2.766931 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74222 1.22736 0.95262 1.02788 1.06308 0.10889 1.83623 1.83002 1.83079 0.16297 0.16576 0.16530 0.64485 0.56247 0.57600 0.25010 0.26734 0.33928 0.74221 1.22737 0.95264 1.02776 1.05868 0.11616 1.82863 1.83597 1.83247 0.16619 0.16271 0.16485 0.54713 0.65078 0.58999 0.28142 0.39316 0.16707 1.13255 0.85906 0.98542 0.85257 1.08662 1.21829 1.06147 0.31853 0.29081 0.27892 1.13255 0.85907 0.98574 0.84667 1.02533 1.30199 1.03972 0.25611 0.35411 0.27718 1.13217 0.85969 0.92080 0.93538 1.18760 1.30634 1.01838 0.48491 0.56188 0.28257 1.13216 0.85967 0.92233 0.93882 1.18497 1.07010 1.25636 0.44515 0.34922 0.51917 1.13217 0.85968 0.92118 0.94096 1.23183 1.08578 1.19331 0.47633 0.37796 0.46215 1.13216 0.85967 0.92187 0.94118 1.15452 1.06410 1.29245 0.43445 0.33866 0.54236 1.13255 0.85916 0.95458 0.99240 1.05989 1.15243 1.17385 0.36146 0.44723 0.46920 1.13253 0.85918 0.95214 0.99408 1.15743 1.17198 1.06205 0.45991 0.45436 0.36441 1.17424 0.81423 0.72474 0.62656 0.85050 0.93305 0.89819 0.06048 0.18837 0.10433 1.17423 0.81424 0.72385 0.62757 0.85249 0.94372 0.89057 0.04629 0.21976 0.08991 1.17420 0.81413 0.72765 0.63731 0.90056 0.85747 0.95083 0.09612 0.08798 0.25164 1.17420 0.81414 0.72592 0.65159 0.87302 0.92282 0.91288 0.07568 0.18944 0.17395 1.17451 0.81378 0.78995 0.52023 0.79584 0.93027 0.80683 0.11296 0.08010 0.12872 1.17452 0.81376 0.79315 0.50293 0.80307 0.92230 0.80594 0.10051 0.11070 0.12553 0.51521 0.22496 0.51671 0.25710 0.51693 0.21004 0.51580 0.25122 0.51518 0.22415 0.50792 0.22002 0.50673 0.21670 0.51069 0.24233 0.46625 0.12686 0.46656 0.12829 0.46437 0.12440 0.46625 0.12858 0.9885 0.8780 2.2428 2.6034 -123.1131 -93.1194 -108.2464 0.5929 11.1060 -4.1996 -14.9535 15.0402 -0.0868 0.5929 11.1060 -4.1996 -30.9484 12.0909 1.8847 -19.2520 98.0151 58.5355 32.8967 -18.0990 -18.0120 48.4499 -5400.1310 -950.0110 -576.9611 179.0914 132.8646 -43.2038 -45.1806 57.5159 -2.4501 -777.1981 -821.6071 -282.9483 13.2789 63.9203 47.3363 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0069219999999 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462825 0.000000 2.747334 3.818402 0.000000 7.646346 2.807375 5.252608 0.000000 1.726073 7.194685 3.887532 8.075920 0.000000 1.733131 6.553396 3.222456 8.273347 2.658457 0.000000 5.526042 1.733128 2.782101 3.512442 6.576325 5.780295 0.000000 7.961952 1.717173 5.234374 3.127578 8.824961 8.032880 2.587699 0.000000 1.593313 7.458349 3.645935 8.504253 2.845239 2.800849 6.240955 8.801232 0.000000 6.372110 1.595182 4.034524 4.079953 6.963252 6.096503 2.829778 2.837918 7.579172 0.000000 4.363356 3.919041 2.931805 3.728384 4.457303 5.322636 3.741664 5.397732 5.365527 4.427056 0.000000 4.980595 3.306124 3.368723 3.568527 4.952452 5.492206 3.765574 4.909644 6.252183 3.386629 1.547632 0.000000 2.952089 4.907649 2.466529 5.201578 2.980330 4.129837 4.384519 6.464519 3.977371 5.172547 1.542442 2.569564 0.000000 6.466474 2.922004 4.514624 2.465787 6.505841 6.928768 3.912688 4.202959 7.666042 3.258343 2.592087 1.557309 3.965901 0.000000 1.955660 4.680297 1.245698 5.691083 2.776164 2.921186 3.844366 6.206490 3.058226 4.814862 2.565296 3.237120 1.506778 4.628911 0.000000 6.833259 1.971074 4.450199 1.240430 7.220953 7.302347 2.963415 2.902398 7.848102 2.991864 3.089179 2.559614 4.503936 1.515949 4.895057 0.000000 4.646432 3.414391 2.723149 3.171449 5.097928 5.606547 2.951846 4.711302 5.442978 4.271655 1.106964 2.195742 2.179437 2.817084 2.747437 2.722835 0.000000 5.110103 4.705911 3.979117 3.846641 4.964114 6.220443 4.636862 6.057171 6.008353 5.302288 1.106235 2.179928 2.162095 2.844552 3.477074 3.463199 1.771803 0.000000 4.600024 2.856468 2.805174 3.998742 4.788482 4.808424 3.285813 4.564065 5.943961 2.596444 2.205274 1.106469 2.804966 2.183738 2.928873 2.841763 2.605751 3.108096 0.000000 5.149999 4.291326 4.074393 4.457076 4.751309 5.619700 4.831949 5.895685 6.524188 4.097223 2.182463 1.106896 2.830014 2.163333 3.678220 3.485312 3.103506 2.499856 1.770368 0.000000 3.020703 5.561309 3.209157 5.903027 2.433594 4.054963 5.255427 7.201377 4.239852 5.562118 2.218841 2.782576 1.108501 4.270515 2.123995 5.108545 3.118853 2.615419 3.031606 2.597837 0.000000 3.104120 5.730631 3.099285 5.710648 3.120037 4.600674 5.010567 7.176891 3.722588 6.168671 2.204556 3.526090 1.112901 4.782522 2.106781 5.209223 2.613135 2.425456 3.875821 3.764780 1.750319 0.000000 7.000814 3.080192 5.085095 3.139614 6.981564 7.223538 4.402242 4.288926 8.312543 2.952919 3.523725 2.170297 4.736331 1.107775 5.261054 2.132918 3.815632 3.841175 2.449438 2.469544 4.883480 5.655087 0.000000 7.060446 3.891099 5.305623 2.601028 6.932981 7.694749 4.788214 4.984495 8.204081 4.344035 2.881130 2.210958 4.316895 1.104725 5.252919 2.136092 3.193412 2.690542 3.108132 2.505656 4.557853 4.968418 1.801266 0.000000 2.338049 8.136389 4.784468 9.061558 0.990626 2.967907 7.510232 9.768641 3.129800 7.828241 5.429104 5.886063 3.952930 7.439865 3.723514 8.196049 6.083172 5.883792 5.705027 5.602385 3.342018 4.000058 7.870997 7.848227 0.000000 2.326999 6.838411 3.543208 8.719699 3.530831 0.991575 5.920595 8.191767 2.906364 6.416379 5.995709 6.200684 4.859950 7.568375 3.506262 7.783293 6.130861 6.936813 5.447891 6.438548 4.926748 5.267963 7.862461 8.387076 3.758173 0.000000 4.530883 2.355380 1.790896 4.099413 5.629498 4.805043 1.002529 3.523759 5.279693 3.040774 3.316279 3.472369 3.647681 4.019244 2.909766 3.405684 2.659380 4.320156 2.895488 4.466762 4.503513 4.292701 4.547681 4.907975 6.548105 4.969694 0.000000 7.984217 2.300239 5.245782 3.738790 9.013499 8.054284 2.492147 0.991789 8.673698 3.435270 5.793677 5.503315 6.731698 4.970859 6.317242 3.623801 4.987092 6.500309 5.098760 6.539865 7.552954 7.364215 5.160014 5.754481 9.944634 8.102948 3.461630 0.000000 0.7874976 0.1914680 0.1747006 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7127 LenP2D= 22176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1518.03521512723 -1518.25056129277 -0.215346165537 -1518.35853843728 -0.107977144513 -1515.27077177562 3.087766661662 -1518.64651303580 -3.375741260183 -1518.69492142816 -0.048408392360 -1518.77633334608 -0.081411917917 -1518.85401544491 -0.077682098832 -1518.88087430612 -0.026858861210 -1518.88108267347 -0.000208367348 -1518.88113806004 -0.000055386572 -1518.88114447416 -0.000006414119 -1518.88115862648 -0.000014152324 -1518.88115564388 0.000002982600 -1518.88115910709 -0.000003463210 -1518.88115910935 -0.000000002255 -1518.88115915132 -0.000000041975 -1518.88115915471 -0.000000003385 -1518.88115915529 -0.000000000587 -1518.88115915531 -0.000000000017 -1518.88115915533 -0.000000000023 -1518.88115916 21 1.515422729017e+03 -6.613306551528e+03 2.066759327309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88903599e-01 3.45416760e-01 8.82366927e-01 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 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009294555 0.010241106 0.001791306 -0.003684812 0.001212245 -0.008245236 -0.022164268 0.024675429 -0.034581038 -0.031607801 -0.028572638 -0.025561713 -0.030659941 -0.012670796 0.054050470 -0.003360500 0.057231262 -0.011973043 0.037855194 0.000727282 -0.046575349 -0.056137356 0.008213877 -0.018996928 0.086054638 -0.050973562 -0.015681277 0.028572693 0.040848512 0.088626006 -0.006518015 0.002409599 -0.000103409 0.006786765 -0.000093023 -0.001662339 0.011027461 -0.002333628 0.003101619 -0.007894827 0.000992218 0.003734557 -0.026084035 -0.019398107 0.000937608 0.015130154 -0.031713995 0.005146520 -0.003102708 0.003166491 -0.005200386 -0.000758109 -0.006560438 -0.001414281 0.002375676 0.006825622 0.002587763 0.003218059 -0.001086632 0.005243923 0.004004752 -0.005069775 0.003853229 0.001335422 -0.003180886 -0.007223222 0.001190855 0.004264880 0.008342942 -0.003525044 -0.005006270 -0.002711621 0.000743812 -0.002645891 0.005933892 0.003296049 0.003247849 -0.002242024 0.006949121 0.002722329 -0.002521321 -0.003748680 0.002526939 0.001343351 0.088626006 0.022755027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1518.96741704555 -1518.96756987011 -0.000152824563 -1518.96756453992 0.000005330195 -1518.96757214944 -0.000007609521 -1518.96757203085 0.000000118591 -1518.96757036323 0.000001667619 -1518.96757237554 -0.000002012310 -1518.96757242781 -0.000000052270 -1518.96757249768 -0.000000069878 -1518.96757250630 -0.000000008617 -1518.96757250674 -0.000000000441 -1518.96757250677 -0.000000000030 -1518.96757250676 0.000000000007 -1518.96757250677 -0.000000000004 -1518.96757251 14 1.513255000630e+03 -6.476914673410e+03 1.999666998146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.526438 -76.495229 -18.846094 -18.826017 -18.820100 -18.811813 -18.789635 -18.786416 -18.777855 -18.747130 -10.066319 -10.030914 -9.959319 -9.940016 -9.937977 -9.934156 -6.497631 -6.466327 -4.714676 -4.714203 -4.711920 -4.683399 -4.682989 -4.680488 -1.042880 -1.007711 -0.999323 -0.968132 -0.961646 -0.924444 -0.907461 -0.878686 -0.780389 -0.741622 -0.677028 -0.636396 -0.609378 -0.582350 -0.539354 -0.522188 -0.518814 -0.497132 -0.493041 -0.468253 -0.455616 -0.443357 -0.436141 -0.431531 -0.418216 -0.405326 -0.389887 -0.387241 -0.376016 -0.373056 -0.369759 -0.354631 -0.347113 -0.339183 -0.330473 -0.326366 -0.322654 -0.319426 -0.313644 -0.296131 -0.289699 -0.279551 -0.272232 -0.258940 -0.255089 -0.246626 -0.219792 -0.147202 -0.119707 -0.075952 -0.041660 -0.036528 -0.001228 0.005094 0.035250 0.039508 0.047453 0.051016 0.052634 0.064894 0.077378 0.085473 0.099246 0.103309 0.117628 0.125579 0.137439 0.138656 0.141879 0.163939 0.167898 0.181495 0.188576 0.199472 0.222620 0.225054 0.257359 0.264190 0.274848 0.310167 0.317939 0.329074 0.343826 0.348238 0.360866 0.362695 0.367000 0.392355 0.402348 0.410415 0.427708 0.437470 0.446059 0.451805 0.460593 0.468372 0.486130 0.503980 0.523398 0.534359 0.579498 0.591993 0.598673 0.606593 0.617030 0.622776 0.626442 0.640986 0.653620 0.659189 0.686160 0.702439 0.712830 0.719611 0.732100 0.743362 0.752504 0.767994 0.778520 0.800173 0.805091 0.815922 0.824146 0.837038 0.839534 0.854751 0.877167 0.898117 0.903776 0.926545 0.941332 0.974765 0.985560 1.001553 1.018311 1.070700 1.089404 1.124284 1.159001 1.174178 1.226600 1.247083 1.279637 1.299677 1.380444 1.412834 1.437460 1.487860 1.585069 1.629731 1.641038 1.675728 4.591257 4.603574 4.623157 4.656382 4.661726 4.717401 6.150914 6.223772 22.363062 22.415590 22.511645 22.577697 22.623652 22.633286 41.348205 41.410651 41.414868 41.448015 41.462237 41.472606 41.490502 41.515479 166.505525 166.579610 106.132836 106.132793 29.116000 29.117995 29.118122 29.116306 29.117898 29.117686 29.119099 29.119009 15.955374 15.955030 15.955123 15.955769 15.957725 15.957969 15.606343 15.606546 14.672579 14.671589 14.675168 14.673468 14.669633 14.676390 2.685902 2.693688 2.578522 2.569452 2.757512 2.771597 2.861699 2.834679 1.414345 1.512261 1.722134 1.974624 2.044799 1.631658 1.863758 1.798125 1.847655 1.803218 1.570208 1.342475 1.660224 1.741674 1.716745 1.782790 2.021278 1.931464 1.778616 1.927106 1.951446 1.822275 1.662806 2.309527 1.664977 1.647762 1.577493 1.584129 2.259358 2.277106 2.322676 2.193649 2.343153 2.271282 2.323134 2.305755 2.357915 2.301963 2.416440 2.068789 2.118969 3.141521 3.026700 2.568627 2.416383 2.434193 2.203700 2.341822 1.591574 1.627478 1.676398 1.864035 1.836412 1.604122 1.372663 1.284126 1.270675 1.526324 1.701283 1.592766 1.349117 1.755442 1.259889 1.532053 1.723606 1.775146 1.553869 1.457910 1.212639 1.628526 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P P O O O O O O O O C C C C C C H H H H H H H H H H H H 1.246845 1.254810 -0.084243 -0.078474 -0.689711 -0.677956 -0.681346 -0.681422 -0.602752 -0.608067 -0.374677 -0.382623 -0.497886 -0.513648 -0.153193 -0.152396 0.259825 0.226189 0.273027 0.232986 0.260664 0.272069 0.276568 0.246975 0.406892 0.405147 0.411224 0.405175 0.00000 -18.81181 -18.78964 -18.78642 -18.77786 -18.74713 -10.06632 -10.03091 -9.95932 -9.94002 -9.93798 -9.93416 -6.49763 -6.46633 -4.71468 -4.71420 -4.71192 -4.68340 -4.68299 -4.68049 -1.04288 -1.00771 -0.99932 -0.96813 -0.96165 -0.92444 -0.90746 -0.87869 -0.78039 -0.74162 -0.67703 -0.63640 -0.60938 -0.58235 -0.53935 -0.52219 -0.51881 -0.49713 -0.49304 -0.46825 -0.45562 -0.44336 -0.43614 -0.43153 -0.41822 -0.40533 -0.38989 -0.38724 -0.37602 -0.37306 -0.36976 -0.35463 -0.34711 -0.33918 -0.33047 -0.32637 -0.32265 -0.31943 -0.31364 -0.29613 -0.28970 -0.27955 -0.27223 -0.25894 -0.25509 -0.24663 -0.21979 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-7.6967 12.0832 -4.3864 2.6968 10.4119 -9.7210 93.4155 -32.9705 6.9988 22.9438 -18.8236 76.7110 -21.8733 -33.5048 -11.6601 37.1231 -5858.3924 -1065.3828 -598.4321 -107.1084 353.6626 32.5679 18.1455 20.3510 32.8611 -1054.7559 -1133.2002 -306.2237 -86.2414 31.1766 -65.4113 0 -1518.9675725 5.117E-9 4.773E-5 -5.7223357,8.9835447,-3.261209,2.004992,7.7409827,-7.2273396 C01 [X(C6H12O8P2)] 1.8388869 -1.400795 0.536642 @ 0.000000280 -0.000021547 0.000197766 -0.000162920 0.000052263 -0.000058134 0.000001045 0.000059483 0.000005209 0.000043083 0.000056902 0.000017164 -0.000003301 0.000101082 -0.000077710 -0.000009506 -0.000050320 -0.000054462 -0.000057518 0.000033393 -0.000043886 0.000115531 -0.000041848 0.000020377 -0.000003382 -0.000015365 -0.000035588 0.000073827 0.000058196 0.000071757 -0.000044265 -0.000020757 -0.000012197 -0.000002590 0.000021876 0.000032904 0.000097027 0.000041449 -0.000027016 0.000007063 0.000005359 -0.000033817 0.000013108 -0.000091164 -0.000005697 -0.000046609 -0.000126451 -0.000015187 0.000002053 -0.000002116 -0.000000673 0.000004602 0.000002625 -0.000006642 -0.000000046 0.000007718 -0.000004678 -0.000003366 -0.000008223 -0.000010837 -0.000014224 0.000000518 0.000009425 -0.000022537 0.000004481 -0.000004691 -0.000008857 0.000003547 0.000003124 -0.000003596 -0.000010258 0.000008539 -0.000001589 -0.000022873 -0.000009550 -0.000010771 0.000003934 -0.000003691 0.000052415 -0.000020900 0.000024196 -0.000014957 -0.000021003 0.000013995 262.0069219999999 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000126488 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C6H12O8P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.0069219999999 0 1 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27371.inp" -scrdir="/scratch/" chk=000126488-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 000126488 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 31 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000241 0.000069 0.135153 0.032563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.741395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1445.0251079695 200 456 200 71 71 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0069219999999 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.462825 0.000000 2.747334 3.818402 0.000000 7.646347 2.807375 5.252609 0.000000 1.726072 7.194685 3.887532 8.075921 0.000000 1.733130 6.553397 3.222456 8.273347 2.658456 0.000000 5.526042 1.733128 2.782102 3.512442 6.576325 5.780295 0.000000 7.961952 1.717173 5.234374 3.127578 8.824961 8.032880 2.587700 0.000000 1.593313 7.458349 3.645934 8.504253 2.845239 2.800848 6.240955 8.801232 0.000000 6.372110 1.595182 4.034524 4.079953 6.963253 6.096504 2.829778 2.837918 7.579172 0.000000 4.363356 3.919041 2.931805 3.728384 4.457303 5.322636 3.741664 5.397731 5.365526 4.427056 0.000000 4.980595 3.306124 3.368723 3.568527 4.952453 5.492206 3.765574 4.909643 6.252183 3.386629 1.547632 0.000000 2.952089 4.907650 2.466529 5.201578 2.980330 4.129837 4.384519 6.464519 3.977370 5.172547 1.542442 2.569564 0.000000 6.466474 2.922004 4.514624 2.465787 6.505841 6.928768 3.912687 4.202958 7.666042 3.258343 2.592087 1.557309 3.965901 0.000000 1.955660 4.680297 1.245698 5.691083 2.776164 2.921187 3.844366 6.206489 3.058226 4.814862 2.565296 3.237120 1.506778 4.628911 0.000000 6.833259 1.971074 4.450200 1.240431 7.220953 7.302347 2.963415 2.902397 7.848102 2.991863 3.089179 2.559614 4.503936 1.515948 4.895056 0.000000 4.646432 3.414391 2.723149 3.171449 5.097928 5.606547 2.951846 4.711302 5.442977 4.271655 1.106964 2.195742 2.179437 2.817084 2.747436 2.722835 0.000000 5.110103 4.705911 3.979117 3.846640 4.964115 6.220443 4.636861 6.057170 6.008353 5.302288 1.106235 2.179928 2.162096 2.844552 3.477074 3.463199 1.771803 0.000000 4.600024 2.856468 2.805174 3.998743 4.788481 4.808424 3.285813 4.564065 5.943961 2.596444 2.205273 1.106469 2.804966 2.183738 2.928872 2.841763 2.605750 3.108095 0.000000 5.149999 4.291326 4.074393 4.457077 4.751309 5.619700 4.831949 5.895686 6.524188 4.097224 2.182463 1.106896 2.830014 2.163333 3.678219 3.485312 3.103505 2.499855 1.770368 0.000000 3.020703 5.561309 3.209157 5.903027 2.433595 4.054962 5.255427 7.201377 4.239852 5.562118 2.218842 2.782576 1.108502 4.270515 2.123995 5.108545 3.118853 2.615419 3.031606 2.597837 0.000000 3.104121 5.730631 3.099285 5.710648 3.120037 4.600675 5.010568 7.176891 3.722588 6.168671 2.204556 3.526090 1.112901 4.782522 2.106781 5.209224 2.613136 2.425456 3.875821 3.764780 1.750320 0.000000 7.000814 3.080191 5.085095 3.139614 6.981564 7.223538 4.402241 4.288925 8.312542 2.952919 3.523725 2.170296 4.736331 1.107775 5.261054 2.132917 3.815632 3.841175 2.449438 2.469545 4.883480 5.655087 0.000000 7.060446 3.891098 5.305623 2.601028 6.932981 7.694750 4.788214 4.984494 8.204081 4.344035 2.881130 2.210958 4.316895 1.104725 5.252919 2.136092 3.193412 2.690542 3.108131 2.505656 4.557853 4.968418 1.801265 0.000000 2.338049 8.136390 4.784468 9.061558 0.990627 2.967908 7.510232 9.768641 3.129801 7.828241 5.429105 5.886064 3.952930 7.439865 3.723515 8.196050 6.083173 5.883793 5.705027 5.602384 3.342019 4.000059 7.870997 7.848228 0.000000 2.326999 6.838412 3.543207 8.719699 3.530830 0.991575 5.920596 8.191768 2.906363 6.416379 5.995709 6.200684 4.859950 7.568375 3.506262 7.783293 6.130861 6.936813 5.447891 6.438548 4.926748 5.267963 7.862461 8.387076 3.758173 0.000000 4.530883 2.355380 1.790896 4.099414 5.629499 4.805043 1.002529 3.523759 5.279693 3.040774 3.316279 3.472370 3.647681 4.019244 2.909765 3.405684 2.659379 4.320156 2.895488 4.466762 4.503513 4.292701 4.547681 4.907975 6.548106 4.969694 0.000000 7.984216 2.300239 5.245782 3.738791 9.013498 8.054284 2.492147 0.991789 8.673697 3.435270 5.793677 5.503315 6.731698 4.970859 6.317241 3.623801 4.987092 6.500308 5.098761 6.539865 7.552954 7.364215 5.160013 5.754481 9.944635 8.102948 3.461630 0.000000 C6H12O8P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.0069219999999 AuxInfo=1/0/N:11,12,13,14,15,16,3,4,5,6,9,7,8,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10,12,13)(11,14)(15,16)/CRV:5.3,6.3,7.1,8.1,11.1,14.1,15.4,16.4/rA:28P4P4O1O1OOOOO1O1CCCCC3C3HHHHHHHHHHHH/rB:;;;s1;s1;s2;s2;s1;s2;;s11;s11;s12;s1s3s13;s2s4s14;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7874977 0.1914680 0.1747006 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= 8256 NPrTT= 40840 LenC2= 7127 LenP2D= 22176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.66D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1518.08814540833 -1518.14491265334 -0.056767245019 -1515.95774337349 2.187169279851 -1518.33002387149 -2.372280497997 -1518.63740268204 -0.307378810552 -1518.73238405777 -0.094981375729 -1518.86827813185 -0.135894074082 -1518.96259329855 -0.094315166700 -1518.96549544366 -0.002902145103 -1518.96724724879 -0.001751805132 -1518.96744916327 -0.000201914484 -1518.96752913404 -0.000079970764 -1518.96755679782 -0.000027663785 -1518.96756641125 -0.000009613428 -1518.96753508367 0.000031327580 -1518.96753103328 0.000004050388 -1518.96753562244 -0.000004589159 -1518.96753567590 -0.000000053464 -1518.96753572407 -0.000000048168 -1518.96753572981 -0.000000005737 -1518.96753573011 -0.000000000302 -1518.96753573014 -0.000000000026 -1518.96753573015 -0.000000000013 -1518.96753573 23 1.513255199464e+03 -6.476915044871e+03 1.999667201707e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.05D-14 1.15D-09 XBig12= 2.36D+02 5.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.05D-14 1.15D-09 XBig12= 1.66D+02 2.58D+00. 84 vectors produced by pass 2 Test12= 1.05D-14 1.15D-09 XBig12= 4.46D-01 9.20D-02. 84 vectors produced by pass 3 Test12= 1.05D-14 1.15D-09 XBig12= 4.33D-04 1.64D-03. 67 vectors produced by pass 4 Test12= 1.05D-14 1.15D-09 XBig12= 8.16D-08 2.27D-05. 11 vectors produced by pass 5 Test12= 1.05D-14 1.15D-09 XBig12= 6.96D-12 3.12D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.15D-09 XBig12= 1.78D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.878 2.357 136.306 -6.086 2.126 116.976 264.272 4.289 253.843 -15.104 -0.503 279.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1517.500S Sat Jul 1 03:06:34 2017 -76.52643 -76.49523 -18.84609 -18.82602 -18.82010 -18.81181 -18.78964 -18.78642 -18.77785 -18.74714 -10.06631 -10.03091 -9.95932 -9.94001 -9.93797 -9.93415 -6.49762 -6.46633 -4.71467 -4.71419 -4.71191 -4.68340 -4.68299 -4.68049 -1.04288 -1.00771 -0.99932 -0.96814 -0.96164 -0.92445 -0.90746 -0.87869 -0.78038 -0.74162 -0.67702 -0.63639 -0.60938 -0.58235 -0.53935 -0.52219 -0.51881 -0.49713 -0.49304 -0.46825 -0.45561 -0.44335 -0.43614 -0.43153 -0.41821 -0.40532 -0.38989 -0.38724 -0.37601 -0.37306 -0.36976 -0.35463 -0.34712 -0.33918 -0.33047 -0.32637 -0.32265 -0.31943 -0.31364 -0.29613 -0.28969 -0.27956 -0.27222 -0.25894 -0.25509 -0.24663 -0.21979 -0.14719 -0.11971 -0.07595 -0.04166 -0.03653 -0.00122 0.00508 0.03526 0.03951 0.04746 0.05103 0.05263 0.06490 0.07737 0.08548 0.09925 0.10331 0.11763 0.12558 0.13744 0.13866 0.14189 0.16394 0.16790 0.18150 0.18858 0.19948 0.22264 0.22507 0.25738 0.26419 0.27484 0.31023 0.31798 0.32909 0.34384 0.34825 0.36086 0.36271 0.36701 0.39237 0.40236 0.41041 0.42772 0.43746 0.44606 0.45181 0.46061 0.46839 0.48614 0.50401 0.52340 0.53437 0.57950 0.59199 0.59866 0.60658 0.61703 0.62277 0.62644 0.64099 0.65361 0.65919 0.68616 0.70244 0.71283 0.71963 0.73209 0.74335 0.75251 0.76801 0.77852 0.80018 0.80508 0.81591 0.82414 0.83704 0.83953 0.85475 0.87717 0.89812 0.90378 0.92655 0.94133 0.97478 0.98556 1.00155 1.01833 1.07071 1.08942 1.12428 1.15900 1.17418 1.22660 1.24708 1.27965 1.29970 1.38046 1.41284 1.43747 1.48785 1.58508 1.62976 1.64106 1.67572 4.59127 4.60361 4.62316 4.65638 4.66173 4.71740 6.15092 6.22376 22.36307 22.41560 22.51165 22.57770 22.62365 22.63329 41.34821 41.41065 41.41487 41.44802 41.46223 41.47261 41.49050 41.51547 166.50553 166.57961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P P O O O O O O O O C C C C C C H H H H H H H H H H H H 1.195368 1.185226 -0.176490 -0.097918 -0.688780 -0.655954 -0.726638 -0.680325 -0.573752 -0.604248 -0.388556 -0.423505 -0.442193 -0.485665 -0.069673 -0.066779 0.236035 0.229142 0.272804 0.230331 0.294907 0.280958 0.274126 0.246947 0.408351 0.402917 0.417555 0.405810 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P P O O O O O O O O C C C C C C 1.195368 1.185226 -0.176490 -0.097918 -0.280430 -0.253038 -0.309083 -0.274515 -0.573752 -0.604248 0.076621 0.079630 0.133672 0.035408 -0.069673 -0.066779 0.00000 -1.82450542e+00 1.50361983e+00 2.04452739e-01 1.65877804e+02 2.35722389e+00 1.36306235e+02 -6.08583455e+00 2.12628859e+00 1.16975815e+02 -14.7415 -3.1823 -1.5284 0.0013 0.0013 0.0016 6.9290 27.0369 33.8166 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.0215 26.8843 33.7813 53.9656 72.0528 84.9734 97.0655 110.1326 128.6872 143.8028 150.6711 172.4796 192.9753 203.3704 223.5712 237.3877 250.2564 258.0872 270.5639 283.8213 305.9507 322.4632 347.6114 366.4579 383.3462 425.2059 430.6720 452.9387 488.3583 534.5854 605.3085 633.1353 665.1474 688.3476 702.2434 718.4889 727.8605 788.5919 802.3178 871.9833 918.2299 957.9253 983.8623 988.2976 1011.2106 1013.0993 1049.2499 1052.5733 1056.0315 1065.8003 1116.9755 1137.7589 1153.3098 1185.3076 1219.5054 1282.0314 1314.7831 1319.6054 1341.8227 1366.9169 1406.3705 1425.9145 1470.5307 1486.0449 1651.7527 1667.0175 2960.8909 2989.7771 2995.9750 3000.7186 3021.9520 3038.3997 3062.3314 3077.2206 3363.6803 3583.3489 3590.7065 3596.3729 7.8126 8.3258 7.0645 7.0400 5.9619 5.4915 4.1936 5.3965 9.1896 7.5778 3.4299 2.2182 3.5175 2.1095 2.5683 2.2174 2.8557 3.4382 2.4426 7.9003 2.4478 3.1956 5.2371 2.3002 3.5388 8.3177 10.6513 4.0882 3.3203 3.9857 4.1365 1.4770 2.7145 4.6400 3.0514 7.8730 9.3407 2.0343 1.9810 1.9216 2.9352 2.1096 1.8695 1.6641 2.0170 1.7229 2.3793 3.2107 2.9226 2.1139 2.6318 1.1477 1.1599 1.3785 1.2801 1.2519 1.2928 1.2013 1.5254 1.4628 1.0942 1.0976 1.0740 1.0864 9.1999 11.6689 1.0669 1.0607 1.0601 1.0612 1.0889 1.1006 1.1032 1.1021 1.0681 1.0660 1.0665 1.0663 0.0001 0.0035 0.0047 0.0121 0.0182 0.0234 0.0233 0.0386 0.0897 0.0923 0.0459 0.0389 0.0772 0.0514 0.0756 0.0736 0.1054 0.1349 0.1054 0.3750 0.1350 0.1958 0.3728 0.1820 0.3064 0.8860 1.1640 0.4942 0.4666 0.6711 0.8930 0.3488 0.7076 1.2953 0.8866 2.3946 2.9156 0.7454 0.7513 0.8608 1.4581 1.1405 1.0662 0.9577 1.2152 1.0419 1.5433 2.0958 1.9203 1.4148 1.9346 0.8754 0.9090 1.1411 1.1216 1.2123 1.3167 1.2325 1.6182 1.6103 1.2752 1.3149 1.3683 1.4135 14.7884 19.1057 5.5109 5.5861 5.6065 5.6297 5.8588 5.9863 6.0953 6.1490 7.1201 8.0643 8.1013 8.1257 1.4058 1.4952 1.4260 0.1854 27.5605 6.4323 16.7267 9.7067 2.5159 5.6021 46.1328 53.7200 38.0057 28.7428 19.3004 11.7618 17.2237 37.0614 15.1732 21.7546 67.4189 4.6668 62.9976 113.6226 6.2994 36.3361 46.4121 7.7076 1.1357 10.4122 8.5800 134.7425 123.7067 105.8565 93.4196 300.5358 165.2396 26.9999 6.0995 8.6827 16.9691 97.1983 103.7819 1.8781 5.6772 19.3169 15.9928 154.2475 19.0381 14.4930 21.8583 114.2889 27.9885 7.7751 9.0733 9.6129 4.4779 4.0717 22.6172 1.8297 73.7027 20.5011 4.0899 14.7384 236.2390 153.8435 16.7033 4.9478 15.7803 18.6720 2.5468 1.5698 11.9825 21.6941 898.8677 77.2094 84.5375 64.5423 15 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.01 -0.01 0.01 0.02 0.05 0.00 -0.03 0.07 -0.02 -0.06 -0.11 0.09 -0.13 0.29 -0.06 -0.25 -0.24 0.00 -0.06 0.11 0.00 -0.01 0.08 -0.06 0.33 -0.09 0.04 0.12 0.07 -0.01 -0.02 -0.06 0.02 0.06 -0.07 -0.01 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