Gaussian 09 GINC-KIMIK2031 CBGUSER 000056237 EM64L-G09RevD.01 24-May-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 323.6205999999998 0 1 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25696.inp" -scrdir="/scratch/" chk=000056237.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 000056237 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 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 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 11 12 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 16 10 18 11 19 12 20 13 21 18 19 9 10 14 11 15 12 13 13 16 24 17 25 17 26 22 23 27 28 29 30 31 32 33 34 35 36 37 38 1.7216 1.3674 1.402 1.3672 1.4022 1.3641 1.4254 1.3641 1.4254 1.2237 1.2238 1.4151 1.4044 1.4044 1.4044 1.4044 1.3951 1.3951 1.3917 1.3949 1.0885 1.3953 1.0876 1.3916 1.0871 1.5 1.4999 1.0946 1.0945 1.0934 1.0945 1.0947 1.0933 1.0927 1.0937 1.0928 1.0928 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 12 13 9 9 10 8 8 11 2 2 8 3 3 9 4 4 10 5 5 11 8 8 16 9 9 17 1 1 14 15 15 16 2 2 6 3 3 7 4 4 4 27 27 28 5 5 5 30 30 31 18 18 18 33 33 34 19 19 19 36 36 37 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 20 21 10 14 14 11 15 15 8 12 12 9 13 13 10 13 13 11 12 12 16 24 24 17 25 25 14 17 17 16 26 26 6 22 22 7 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.8825 113.8877 116.9619 116.9621 119.285 119.2776 121.4374 119.2664 119.266 121.4676 120.7937 118.5271 120.6792 120.724 118.5926 120.6833 120.0587 119.9026 120.0388 120.051 119.9016 120.0473 120.6882 120.5584 118.7528 120.681 121.3725 117.9459 119.9962 119.96 120.0437 120.0434 119.1408 120.8157 125.9967 109.7886 124.2146 125.985 109.8 124.215 110.6373 110.6464 108.237 110.039 108.6126 108.6009 110.6298 110.6323 108.2378 110.0432 108.6187 108.612 109.7228 109.376 109.7248 108.6428 110.6801 108.6648 109.7201 109.3725 109.7239 108.6398 110.6849 108.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 18 18 10 10 19 19 11 11 20 20 12 12 12 21 21 13 13 13 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 2 2 8 8 3 3 9 9 4 4 10 10 8 8 24 24 9 9 25 25 1 1 14 14 2 2 2 6 6 6 3 3 3 7 7 7 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 10 10 18 18 11 11 19 19 12 12 20 20 20 13 13 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 23 8 12 6 22 9 13 7 23 10 13 27 28 29 11 12 30 31 32 11 15 11 15 2 12 2 12 16 24 16 24 3 13 3 13 17 25 17 25 4 13 4 13 5 12 5 12 5 11 5 11 1 17 1 17 16 26 16 26 15 26 15 26 33 34 35 33 34 35 36 37 38 36 37 38 -90.0063 90.0007 -0.1001 -179.998 -89.9997 90.0515 -0.1119 -179.9981 89.9956 -89.9571 61.087 -61.1346 179.9807 90.0101 -90.0108 61.06 -61.1522 179.9573 -0.0063 179.9755 179.997 -0.0212 -179.9696 0.0231 0.027 -179.9802 0.0089 179.7367 -179.9877 -0.26 -179.969 -0.0213 0.0496 179.9973 0.0219 179.7278 -179.9967 -0.2908 0.0278 179.9805 -179.9652 -0.0125 -0.0398 179.9811 -179.9886 0.0323 -0.0417 179.9375 -179.9944 -0.0153 -179.9129 0.0031 0.3545 -179.7295 -0.0099 179.9035 -179.7257 0.1877 179.9133 0.0014 -0.0027 -179.9147 -60.7976 -179.8794 61.0108 119.3022 0.2205 -118.8894 -60.7846 -179.8589 61.0274 119.3267 0.2524 -118.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 228 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12927 LenP2D= 40632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.10D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00674 0.00767 0.01227 0.01355 0.01713 0.01764 0.01985 0.02002 0.02013 0.02085 0.02093 0.02094 0.02100 0.02118 0.02161 0.02166 0.02167 0.02170 0.02180 0.02199 0.02257 0.02617 0.03258 0.03956 0.04565 0.04793 0.07194 0.07342 0.07480 0.07582 0.10272 0.10293 0.10800 0.10834 0.12432 0.14912 0.15995 0.15999 0.16000 0.16000 0.16008 0.16010 0.16016 0.16048 0.16066 0.16092 0.16344 0.16542 0.16559 0.17962 0.22251 0.22469 0.24212 0.24773 0.24831 0.24956 0.24992 0.24995 0.24999 0.25002 0.25006 0.25027 0.25073 0.25460 0.25898 0.26041 0.28127 0.28276 0.30525 0.32388 0.32870 0.34259 0.34292 0.34309 0.34358 0.34387 0.34427 0.34430 0.34461 0.34470 0.34497 0.34526 0.34586 0.34995 0.35090 0.35168 0.36393 0.39252 0.41461 0.41760 0.42084 0.43358 0.44514 0.45024 0.45372 0.45656 0.45821 0.46238 0.46419 0.46842 0.48943 0.51550 0.52111 0.52196 0.53508 0.93212 0.93686 RFO step: Lambda=-6.15497221D-08. 1 2 0.00042984 0.00000015 0.00000012 0.00000009 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3.44758 2.68504 2.71256 2.68625 2.71178 2.65448 2.81503 2.65559 2.81482 2.34200 2.34220 2.73550 2.70445 2.70628 2.70303 2.70568 2.64417 2.64353 2.72127 2.62665 2.06379 2.63776 2.06593 2.69287 2.06589 2.85073 2.85111 2.08555 2.08844 2.07883 2.08564 2.08850 2.07892 2.08307 2.07764 2.08789 2.08272 2.07782 2.08809 2.06381 2.06293 1.99055 1.98885 2.07213 2.08610 2.12465 2.07092 2.07818 2.13382 2.06841 2.08953 2.12241 2.06882 2.08715 2.12452 2.08182 2.11367 2.08733 2.08345 2.11362 2.08576 2.07717 2.08529 2.12068 2.10989 2.07394 2.09932 2.08279 2.06084 2.13955 2.07548 2.11344 2.09427 2.14770 1.90077 2.23469 2.14794 1.90174 2.23348 1.93044 1.91408 1.83474 1.92387 1.93377 1.92521 1.92983 1.91426 1.83545 1.92403 1.93339 1.92515 1.93253 1.91712 1.90557 1.92767 1.87468 1.90553 1.93398 1.91718 1.90444 1.92867 1.87526 1.90349 -2.08444 1.13662 0.17366 -2.97543 -2.08355 1.13543 0.18097 -2.96769 2.03829 -1.13247 0.99775 -1.12776 3.08585 2.03178 -1.13874 0.99341 -1.13202 3.08116 -0.04963 3.11604 3.11819 0.00068 -3.04554 0.01501 0.06922 3.12978 -0.00047 3.13119 -3.11502 0.01664 -3.04588 0.01659 0.07082 3.13329 -0.00045 3.13307 -3.11706 0.01646 -0.05793 3.11238 -3.11753 0.05278 -0.05727 3.11279 -3.11893 0.05112 -0.02754 3.08508 3.08479 -0.08577 3.14098 0.00003 0.00953 -3.13142 0.00002 -3.14116 -3.13338 0.00862 -3.14076 0.00044 0.00019 3.14139 -0.77132 -2.90501 1.28918 2.36230 0.22861 -1.86039 -0.74124 -2.87720 1.32014 2.39284 0.25688 -1.82896 -0.00004 -0.00006 0.00004 -0.00003 0.00001 0.00006 0.00002 0.00007 0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00021 -0.00014 0.00006 -0.00010 -0.00001 0.00008 0.00012 0.00004 0.00007 0.00000 0.00002 0.00004 0.00007 -0.00004 0.00002 -0.00001 -0.00004 -0.00005 0.00009 0.00003 0.00002 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-0.00001 -0.00001 -0.00017 -0.00007 -0.00014 -0.00005 -0.00008 -0.00012 -0.00010 -0.00014 0.00019 0.00023 0.00009 0.00014 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00089 -0.00081 -0.00100 -0.00105 -0.00097 -0.00115 -0.00107 -0.00102 -0.00117 -0.00108 -0.00102 -0.00118 -0.00007 -0.00009 0.00010 -0.00004 0.00005 0.00009 0.00004 0.00012 0.00008 -0.00002 0.00000 -0.00005 0.00006 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00007 -0.00019 0.00004 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00006 -0.00004 -0.00006 0.00007 -0.00001 0.00002 -0.00007 0.00005 -0.00001 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00004 0.00000 -0.00004 0.00001 0.00004 -0.00004 -0.00006 0.00002 0.00005 -0.00002 0.00002 -0.00001 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0.00002 -0.00003 0.00002 0.00006 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00013 0.00015 -0.00027 -0.00008 0.00003 0.00001 -0.00005 0.00006 -0.00006 0.00001 0.00001 0.00010 -0.00012 -0.00002 0.00009 -0.00007 0.00005 -0.00014 0.00009 0.00004 -0.00006 0.00002 0.00010 -0.00009 -0.00001 0.00005 -0.00007 0.00002 0.00008 0.00007 -0.00014 0.00004 -0.00001 -0.00003 -0.00010 -0.00008 0.00018 -0.00005 -0.00004 0.00010 -0.00012 0.00000 -0.00004 0.00002 0.00008 0.00006 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00002 -0.00010 0.00013 -0.00003 0.00003 -0.00014 0.00011 -0.00009 0.00010 -0.00003 0.00006 -0.00013 0.00010 -0.00035 -0.00036 0.00040 0.00025 -0.00032 -0.00026 0.00050 0.00042 -0.00023 -0.00004 0.00066 0.00071 0.00066 -0.00035 -0.00056 0.00063 0.00066 0.00066 0.00001 -0.00005 0.00004 -0.00002 0.00008 0.00010 0.00005 0.00007 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00008 0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00004 0.00006 -0.00013 0.00004 -0.00014 -0.00022 -0.00001 -0.00017 0.00004 0.00009 -0.00012 0.00028 0.00007 0.00001 0.00004 0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00007 -0.00012 -0.00032 -0.00023 -0.00029 -0.00048 -0.00021 -0.00029 -0.00045 -0.00029 -0.00037 -0.00053 3.44729 2.68481 2.71272 2.68611 2.71181 2.65464 2.81519 2.65575 2.81498 2.34198 2.34221 2.73548 2.70457 2.70621 2.70308 2.70566 2.64410 2.64346 2.72138 2.62668 2.06381 2.63773 2.06594 2.69293 2.06591 2.85068 2.85108 2.08555 2.08844 2.07883 2.08563 2.08850 2.07892 2.08309 2.07763 2.08789 2.08274 2.07781 2.08810 2.06394 2.06308 1.99028 1.98877 2.07216 2.08611 2.12460 2.07097 2.07812 2.13383 2.06843 2.08964 2.12229 2.06881 2.08724 2.12445 2.08187 2.11354 2.08741 2.08349 2.11355 2.08578 2.07728 2.08520 2.12066 2.10994 2.07388 2.09934 2.08287 2.06091 2.13941 2.07552 2.11343 2.09424 2.14760 1.90069 2.23487 2.14788 1.90170 2.23357 1.93032 1.91408 1.83469 1.92389 1.93385 1.92527 1.92981 1.91425 1.83541 1.92402 1.93345 1.92517 1.93243 1.91725 1.90554 1.92770 1.87454 1.90564 1.93388 1.91728 1.90441 1.92872 1.87513 1.90359 -2.08479 1.13626 0.17406 -2.97518 -2.08386 1.13516 0.18146 -2.96727 2.03806 -1.13251 0.99840 -1.12705 3.08651 2.03143 -1.13930 0.99404 -1.13136 3.08183 -0.04962 3.11599 3.11823 0.00065 -3.04547 0.01511 0.06927 3.12985 -0.00049 3.13117 -3.11502 0.01664 -3.04592 0.01651 0.07085 3.13327 -0.00041 3.13310 -3.11708 0.01643 -0.05787 3.11226 -3.11749 0.05264 -0.05749 3.11277 -3.11910 0.05116 -0.02746 3.08496 3.08507 -0.08570 3.14099 0.00008 0.00955 -3.13137 0.00000 -3.14117 -3.13339 0.00863 -3.14075 0.00042 0.00017 3.14135 -0.77139 -2.90514 1.28886 2.36207 0.22832 -1.86087 -0.74145 -2.87749 1.31969 2.39255 0.25652 -1.82949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.001883 0.000430 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.118468e-08 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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 10 11 12 14 14 15 15 16 17 18 19 20 20 20 21 21 21 22 22 22 23 23 23 16 10 18 11 19 12 20 13 21 18 19 9 10 14 11 15 12 13 13 16 24 17 25 17 26 22 23 27 28 29 30 31 32 33 34 35 36 37 38 1.8244 1.4209 1.4354 1.4215 1.435 1.4047 1.4897 1.4053 1.4895 1.2393 1.2394 1.4476 1.4311 1.4321 1.4304 1.4318 1.3992 1.3989 1.44 1.39 1.0921 1.3958 1.0932 1.425 1.0932 1.5085 1.5087 1.1036 1.1052 1.1001 1.1037 1.1052 1.1001 1.1023 1.0994 1.1049 1.1021 1.0995 1.105 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 11 12 13 9 9 10 8 8 11 2 2 8 3 3 9 4 4 10 5 5 11 8 8 16 9 9 17 1 1 14 15 15 16 2 2 6 3 3 7 4 4 4 27 27 28 5 5 5 30 30 31 18 18 18 33 33 34 19 19 19 36 36 37 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 19 20 21 10 14 14 11 15 15 8 12 12 9 13 13 10 13 13 11 12 12 16 24 24 17 25 25 14 17 17 16 26 26 6 22 22 7 23 23 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.2476 118.1973 114.0499 113.9527 118.7243 119.5248 121.7332 118.6549 119.071 122.259 118.5112 119.7215 121.6052 118.5347 119.5851 121.7261 119.2795 121.1045 119.5951 119.3728 121.1013 119.5053 119.0131 119.4784 121.5059 120.8876 118.8283 120.2825 119.3353 118.0774 122.5873 118.9161 121.0911 119.9928 123.0541 108.906 128.0383 123.0678 108.9618 127.9689 110.6059 109.6685 105.1227 110.2296 110.7966 110.3063 110.5708 109.679 105.1636 110.2387 110.7754 110.3032 110.7258 109.8427 109.1812 110.4472 107.4111 109.1788 110.8087 109.8463 109.1165 110.5044 107.4446 109.0619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 18 18 10 10 19 19 11 11 20 20 12 12 12 21 21 13 13 13 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 11 11 2 2 8 8 3 3 9 9 4 4 10 10 8 8 24 24 9 9 25 25 1 1 14 14 2 2 2 6 6 6 3 3 3 7 7 2 2 2 2 3 3 3 3 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 10 10 18 18 11 11 19 19 12 12 20 20 20 13 13 21 21 21 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 22 22 23 23 23 23 23 8 12 6 22 9 13 7 23 10 13 27 28 29 11 12 30 31 32 11 15 11 15 2 12 2 12 16 24 16 24 3 13 3 13 17 25 17 25 4 13 4 13 5 12 5 12 5 11 5 11 1 17 1 17 16 26 16 26 15 26 15 26 33 34 35 33 34 35 36 37 38 36 37 -119.4297 65.1234 9.9498 -170.4796 -119.3785 65.0551 10.3687 -170.0361 116.7856 -64.8855 57.1667 -64.6159 176.806 116.4125 -65.2452 56.9182 -64.8599 176.5377 -2.8436 178.5362 178.659 0.0388 -174.4968 0.8603 3.9658 179.3229 -0.027 179.404 -178.4776 0.9533 -174.5162 0.9507 4.0576 179.5245 -0.0261 179.5114 -178.5942 0.9433 -3.3191 178.3264 -178.6212 3.0243 -3.2814 178.3495 -178.7018 2.9291 -1.5782 176.762 176.7455 -4.9143 179.9649 0.002 0.5459 -179.417 0.0014 -179.9755 -179.5294 0.4937 -179.9522 0.0249 0.0111 179.9883 -44.1933 -166.4449 73.8646 135.3498 13.0982 -106.5924 -42.47 -164.8514 75.6385 137.0997 14.7183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323180 0.000000 6.746236 5.522371 0.000000 7.541308 2.731461 4.760630 0.000000 8.089330 4.759994 2.732633 2.751805 0.000000 5.804868 2.340893 5.955486 3.579415 5.268073 0.000000 7.114000 5.955582 2.340999 5.268941 3.580697 7.169396 0.000000 4.014757 2.410039 3.690259 3.676460 4.172515 3.331493 4.333672 0.000000 4.530198 3.691026 2.409137 4.172714 3.676532 4.334235 3.330934 1.415104 0.000000 5.151488 1.367373 4.155620 2.390280 3.658858 2.687439 4.729544 1.404403 2.432926 0.000000 5.934560 4.155718 1.367249 3.658848 2.390239 4.729533 2.687488 2.432733 1.404446 2.788666 0.000000 6.414634 2.374479 3.650649 1.364067 2.385519 3.305245 4.300164 2.432715 2.808649 1.395119 2.414053 0.000000 6.743826 3.650170 2.375166 2.385467 1.364141 4.299145 3.306509 2.808375 2.432789 2.413962 1.395103 1.391740 0.000000 2.703855 2.837029 4.841683 4.840188 5.576871 3.660934 5.342549 1.404428 2.432857 2.449943 3.712055 3.723751 4.212734 0.000000 3.998553 4.842435 2.836201 5.577064 4.840545 5.343362 3.660058 2.432711 1.404427 3.712069 2.450342 4.213002 3.724036 2.788503 0.000000 1.721601 4.231711 5.058372 6.085873 6.392964 4.816555 5.545374 2.432654 2.808597 3.723610 4.212969 4.865316 5.060527 1.394897 2.414015 0.000000 2.700605 5.058994 4.231253 6.392960 6.086326 5.546164 4.815879 2.808382 2.432891 4.212718 3.724180 5.060638 4.865619 2.413694 1.395272 1.391582 0.000000 5.640702 1.401973 6.223500 3.305973 5.408215 1.223742 7.046446 3.184747 4.423296 2.321097 4.894419 3.148386 4.379309 3.411621 5.496225 4.725168 5.620920 0.000000 7.248055 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1.13228 0.85935 0.94343 0.90115 1.02656 1.27914 1.16262 0.16398 0.44265 0.33745 1.13214 0.85961 0.92880 0.89101 1.35067 1.05824 1.08214 0.44249 0.23248 0.27128 1.13214 0.85961 0.92878 0.89096 1.23025 1.16833 1.09248 0.36959 0.29381 0.28299 1.13252 0.85914 0.97884 0.84708 1.29136 1.01965 1.07624 0.39902 0.36400 0.21611 1.13252 0.85914 0.97887 0.84707 1.29719 1.01384 1.07613 0.39777 0.36526 0.21611 1.17422 0.81367 0.75490 0.41178 0.92479 0.92892 0.81280 -0.30884 -0.12995 0.16152 1.17421 0.81369 0.75418 0.41580 0.91863 0.93533 0.81577 -0.36962 -0.09261 0.16068 1.17422 0.81372 0.76042 0.33143 0.78494 0.95861 0.86150 0.03090 0.12410 0.18994 1.17423 0.81372 0.76096 0.32977 0.78568 0.95981 0.85754 -0.05473 0.19890 0.19406 1.17428 0.81375 0.76383 0.31644 0.93987 0.80001 0.85537 0.08856 0.00191 0.20272 1.17428 0.81376 0.76321 0.31743 0.87200 0.86665 0.85842 0.05473 0.03203 0.20464 1.17427 0.81392 0.74596 0.54663 0.94502 0.90748 0.79687 0.21303 -0.02285 0.22604 1.17431 0.81396 0.75119 0.55082 0.94410 0.91805 0.77599 0.20469 0.02820 0.23626 1.17434 0.81393 0.74791 0.64288 0.88553 0.87926 0.84206 -0.00438 -0.00669 0.23933 1.17434 0.81402 0.75080 0.52424 0.89934 0.95626 0.78180 -0.04816 0.17762 0.21172 1.17464 0.81397 0.81195 0.22135 0.88286 0.72900 0.83221 0.07467 0.14502 0.06841 1.17464 0.81397 0.81191 0.22115 0.88710 0.72505 0.83203 0.07817 0.14164 0.06863 1.17430 0.81431 0.74820 0.67432 0.98498 0.94524 0.73241 0.19725 0.18490 0.07715 1.17430 0.81431 0.74821 0.67406 0.98531 0.93483 0.74233 0.20498 0.17231 0.08245 1.17413 0.81429 0.72842 0.70872 0.87138 0.93921 0.95411 0.14935 0.20572 0.21722 1.17413 0.81429 0.72843 0.70854 0.86966 0.94103 0.95394 0.14707 0.20867 0.21691 0.51468 0.21069 0.51781 0.22068 0.51600 0.22517 0.51657 0.24229 0.51799 0.25369 0.51707 0.25163 0.51662 0.24228 0.51798 0.25443 0.51713 0.25168 0.50748 0.24589 0.50766 0.24052 0.50674 0.24073 0.50767 0.24779 0.50767 0.24040 0.50672 0.23985 1.1821 -1.4046 0.1846 1.8451 -118.1390 -130.9407 -145.8669 7.8178 15.2588 5.0539 13.5098 0.7082 -14.2180 7.8178 15.2588 5.0539 54.8215 -108.2267 3.1263 45.2994 -36.7849 11.2542 19.2282 -46.7664 1.0120 -13.8566 -4466.3586 -4308.6920 -682.0958 345.3813 46.6419 301.3383 83.7455 2.4578 26.7183 -1558.0638 -1070.2195 -810.8781 -2.3022 47.3684 34.2205 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 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417602 0.000000 6.884664 5.661584 0.000000 7.699105 2.791590 4.914402 0.000000 8.276287 4.916305 2.790904 2.891786 0.000000 6.706631 2.353085 6.284349 3.051031 5.142189 0.000000 8.041791 6.282432 2.352954 5.141152 3.053511 7.376132 0.000000 4.117302 2.451169 3.767146 3.743921 4.266215 3.802821 4.840087 0.000000 4.644081 3.767474 2.451375 4.265472 3.745212 4.844032 3.799280 1.447563 0.000000 5.282096 1.420861 4.241650 2.419409 3.743500 2.798989 5.011617 1.431131 2.476859 0.000000 6.073960 4.240986 1.421505 3.741896 2.420780 5.012850 2.798790 2.475326 1.430381 2.821961 0.000000 6.553461 2.438865 3.753906 1.404689 2.477730 3.146215 4.299750 2.470801 2.861227 1.399236 2.452520 0.000000 6.894786 3.755373 2.437443 2.477256 1.405280 4.301331 3.145718 2.861359 2.471303 2.453932 1.398896 1.440032 0.000000 2.782995 2.864021 4.936887 4.919956 5.697890 4.316341 6.028356 1.432101 2.487882 2.501000 3.783771 3.784072 4.293295 0.000000 4.095207 4.930617 2.875202 5.696570 4.926881 6.029484 4.319122 2.481846 1.431782 3.781003 2.506434 4.292675 3.788023 2.849000 0.000000 1.824381 4.251985 5.104229 6.149874 6.473013 5.583293 6.312118 2.431831 2.819950 3.753772 4.249680 4.902354 5.105091 1.389963 2.429524 0.000000 2.793964 5.134837 4.269721 6.503739 6.177207 6.349485 5.592680 2.852502 2.459737 4.282974 3.778052 5.136234 4.930877 2.469048 1.395843 1.425008 0.000000 6.268026 1.435427 6.497533 3.001774 5.423714 1.239333 7.310870 3.534133 4.786843 2.451500 5.119345 3.096594 4.448216 3.883283 5.966384 5.243237 6.165531 0.000000 7.888213 6.495670 1.435012 5.419475 2.998415 7.310067 1.239437 4.784893 3.533008 5.118151 2.451052 4.444606 3.093051 5.970323 3.893075 6.133251 5.256693 7.420278 0.000000 8.609964 3.804873 5.357819 1.489652 3.101247 4.457563 4.906660 4.690928 5.044614 3.479282 4.356162 2.428525 3.088825 5.877231 6.430608 7.048682 7.313359 4.210224 5.476105 0.000000 9.039852 5.360994 3.798757 3.106215 1.489541 4.908338 4.459190 5.043388 4.688655 4.357272 3.476313 3.090546 2.427585 6.429401 5.879805 7.281675 7.073499 5.482266 4.203532 3.576855 0.000000 6.899652 2.395704 7.901841 4.034367 6.720611 2.472989 8.509639 4.752459 6.097305 3.724191 6.499601 4.382949 5.798412 4.834161 7.217397 6.171238 7.260422 1.508542 8.744152 4.948536 6.784797 0.000000 8.936888 7.899874 2.396371 6.712100 4.024062 8.507183 2.472546 6.098062 4.754909 6.498442 3.724357 5.792465 4.376569 7.226957 4.852314 7.236265 6.187611 8.743015 1.508744 6.772246 4.932366 10.116997 0.000000 2.929662 2.516924 5.904169 5.035763 6.318485 4.023290 6.884359 2.186984 3.476091 2.735315 4.659091 4.129932 4.930611 1.092109 3.941079 2.170544 3.462271 3.397569 6.913195 6.018536 6.947881 4.084090 8.217450 0.000000 4.957880 5.896686 2.522061 6.313527 5.037226 6.883923 4.020393 3.468315 2.180526 4.653856 2.734072 4.925883 4.128194 3.942207 1.093241 3.428054 2.163922 6.908344 3.402498 6.944124 6.015739 8.208043 4.100359 5.034296 0.000000 2.906756 6.197439 4.930492 7.584165 7.094891 7.380939 6.233751 3.945435 3.457161 5.376042 4.674827 6.207716 5.912036 3.447437 2.172449 2.187075 1.093224 7.212012 5.834087 8.364698 8.000236 8.270783 6.585872 4.350903 2.511691 0.000000 8.965718 4.575114 4.802660 2.143416 2.414818 5.188499 4.120177 4.953828 4.987158 3.941774 4.044185 2.698270 2.801792 6.258296 6.313075 7.300183 7.351464 5.077300 4.712476 1.103624 3.069797 5.958685 5.918697 6.572105 6.661261 8.356525 0.000000 8.243161 3.610875 5.641131 2.132755 3.789513 4.803109 4.964966 4.575650 5.040712 3.448353 4.569212 2.740194 3.510655 5.619639 6.357027 6.776060 7.120300 4.273917 5.696304 1.105154 4.520254 4.829464 7.088582 5.698116 6.933727 8.154018 1.811861 0.000000 9.496591 4.404710 6.337918 2.069845 3.873656 4.706589 5.890038 5.626433 6.065944 4.318176 5.367064 3.318399 4.039231 6.757599 7.471458 7.990199 8.328560 4.513426 6.444565 1.100070 4.012168 5.039374 7.667005 6.787333 7.997544 9.393165 1.813905 1.809791 0.000000 9.001137 4.802728 4.566480 2.420948 2.142918 4.114643 5.190872 4.981184 4.947106 4.040960 3.934961 2.800842 2.694502 6.304921 6.254420 7.316259 7.322325 4.714609 5.070402 3.075307 1.103675 5.929844 5.943068 6.658860 6.563735 8.315573 2.884165 4.095100 3.325910 0.000000 8.824316 5.649866 3.600416 3.799780 2.132815 4.977002 4.799431 5.042368 4.573664 4.574925 3.444328 3.516763 2.740887 6.360460 5.622012 7.091756 6.799583 5.710048 4.261903 4.523485 1.105186 7.107243 4.807180 6.943017 5.693695 7.665122 4.091419 5.413092 4.998781 1.812028 0.000000 10.076213 6.338605 4.403779 3.873914 2.070331 5.887727 4.713038 6.065394 5.626683 5.366999 4.318686 4.039014 3.318338 7.470938 6.764534 8.297886 8.016716 6.447200 4.511904 4.006301 1.100119 7.676369 5.027217 8.000739 6.789916 8.910552 3.314135 4.989738 4.284927 1.813755 1.809823 0.000000 6.276995 2.546899 8.190807 4.742628 7.309155 3.245827 8.770872 4.741431 6.164060 3.955550 6.773606 4.867683 6.253484 4.525282 7.141975 5.782194 6.994285 2.160502 9.038436 5.582970 7.538026 1.102312 10.446589 3.617237 8.185519 7.946959 6.573147 5.279599 5.792931 6.766636 7.832424 8.466985 0.000000 7.529812 3.339430 8.636703 4.723055 7.385834 2.655941 9.391669 5.567392 6.888158 4.570733 7.265221 5.157729 6.535524 5.606243 7.988274 6.899740 8.004862 2.147190 9.547785 5.710999 7.253285 1.099441 10.866856 4.832641 8.971169 8.993099 6.714470 5.724811 5.668603 6.330401 7.502067 8.128034 1.808486 0.000000 7.646858 2.757785 8.117049 3.816534 6.658624 3.093186 8.438443 5.207904 6.481091 4.023627 6.724916 4.436475 5.874388 5.457014 7.686563 6.823362 7.843488 2.142814 8.804984 4.438387 6.760475 1.104864 10.207894 4.780584 8.636486 8.880724 5.514836 4.248051 4.380841 5.866448 7.243858 7.550943 1.778953 1.796557 0.000000 8.593048 8.185904 2.537947 7.292431 4.719958 8.756997 3.252930 6.164184 4.743372 6.768798 3.949636 6.240751 4.852580 7.155378 4.549007 6.978133 5.801680 9.029671 2.161582 7.521732 5.545740 10.439780 1.102129 8.197757 3.642303 6.054108 6.751717 7.815451 8.451446 6.536849 5.231187 5.759432 10.712195 11.164471 10.637731 0.000000 9.630667 8.635585 3.337027 7.387028 4.726571 9.393638 2.657702 6.883787 5.562517 7.264574 4.569802 6.535137 5.157754 7.988899 5.609466 7.967526 6.897680 9.549907 2.147485 7.252712 5.712386 10.870510 1.099537 8.972826 4.830733 7.235713 6.334054 7.491538 8.133025 6.716371 5.717697 5.677766 11.174886 11.668179 10.887377 1.809041 0.000000 9.576928 8.117700 2.773095 6.644872 3.799492 8.442197 3.082068 6.491113 5.222476 6.727647 4.032492 5.868164 4.430935 7.707093 5.492337 7.834167 6.860362 8.807787 2.142241 6.733723 4.418291 10.210457 1.104970 8.655816 4.816695 7.324574 5.836069 7.210947 7.526539 5.495222 4.230495 4.358488 10.646811 10.885937 10.287660 1.779273 1.795417 0.000000 0.2564661 0.2012716 0.1222444 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 75993 LenC2= 12811 LenP2D= 40097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.35D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1528.19908431397 -1528.08037779410 0.118706519870 -1528.46754267718 -0.387164883081 -1528.41553997365 0.052002703536 -1528.60465012045 -0.189110146803 -1528.64656196774 -0.041911847291 -1528.64724746596 -0.000685498222 -1528.64756055727 -0.000313091309 -1528.64757892670 -0.000018369431 -1528.64758130299 -0.000002376285 -1528.64763017005 -0.000048867061 -1528.64762962913 0.000000540915 -1528.64763041984 -0.000000790712 -1528.64763060485 -0.000000185003 -1528.64763066630 -0.000000061453 -1528.64763066940 -0.000000003103 -1528.64763066972 -0.000000000313 -1528.64763066973 -0.000000000013 -1528.64763066976 -0.000000000027 -1528.64763067 19 1.524217788072e+03 -7.865086548153e+03 2.676171704614e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65073700e-01 -5.52618366e-01 7.26205862e-02 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 17 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029248542 0.033196573 -0.004718887 -0.023326730 -0.002474912 -0.011152682 0.022724038 0.007368084 0.010984907 -0.013283003 -0.020683029 0.028068390 0.020949082 -0.012027795 -0.028820863 0.018279320 0.004596707 0.024039401 -0.018598791 -0.002668711 -0.023970510 -0.008511045 0.002624398 -0.001687789 0.011204631 0.001767148 0.002608350 0.036242027 -0.005138364 0.002692389 -0.031945667 -0.020214921 -0.003560959 -0.021672241 0.011979461 -0.012145055 0.015106020 0.019348704 0.013060125 -0.015195333 0.016403841 -0.001868429 -0.000004433 0.021802311 0.001119570 0.004764519 -0.038550596 -0.002035465 0.026300034 0.005755265 0.007333413 -0.034177142 -0.010980443 -0.009982902 0.035067244 0.004308574 0.010042272 0.003107346 -0.008027492 -0.019043758 0.000861741 -0.009214368 0.018546789 -0.002275260 -0.000584406 0.003833701 0.002288339 0.000750438 -0.003822019 -0.002839698 -0.002526068 -0.001405935 0.004295525 -0.002135849 0.001333468 -0.000117269 0.005207949 0.000395259 0.007552679 0.000726824 -0.003724942 -0.003893457 0.004716857 -0.006726927 -0.002126031 -0.004548330 0.003116914 -0.007086664 -0.002824357 0.003785970 0.001481525 0.005561020 0.006946054 0.003906972 -0.003052954 -0.003264617 -0.003156679 0.002283382 -0.007747475 -0.001720913 -0.000499158 0.003658406 -0.001249455 -0.003093872 -0.007517153 0.001962257 0.003051115 0.007905637 0.001757243 0.000419618 -0.003661299 0.002577812 -0.002622645 0.007386654 0.038550596 0.013323187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.68060388023 -1528.68061557475 -0.000011694515 -1528.68061540339 0.000000171355 -1528.68061561446 -0.000000211070 -1528.68061562491 -0.000000010447 -1528.68061562874 -0.000000003826 -1528.68061562888 -0.000000000146 -1528.68061562888 -0.000000000004 -1528.68061562890 -0.000000000011 -1528.68061563 9 1.522511776083e+03 -7.770073257971e+03 2.630002533045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704187 -18.819840 -18.819257 -18.797889 -18.797691 -18.773393 -18.772807 -10.043083 -10.042350 -9.981076 -9.980267 -9.979767 -9.979525 -9.972312 -9.949122 -9.949111 -9.941401 -9.938514 -9.926095 -9.924220 -9.924182 -9.916941 -9.915815 -9.183212 -7.008950 -6.995281 -6.994889 -1.021903 -1.020879 -0.981343 -0.962312 -0.950487 -0.948738 -0.821932 -0.791908 -0.748897 -0.730357 -0.700795 -0.697039 -0.685153 -0.672065 -0.640209 -0.631262 -0.599117 -0.573505 -0.562145 -0.547859 -0.513691 -0.500766 -0.476610 -0.462803 -0.448312 -0.447537 -0.437576 -0.429479 -0.427943 -0.421628 -0.419413 -0.417663 -0.412532 -0.406875 -0.403429 -0.398252 -0.388623 -0.388022 -0.374267 -0.370161 -0.369259 -0.353816 -0.351053 -0.346587 -0.341589 -0.339861 -0.324616 -0.321326 -0.318294 -0.305284 -0.284477 -0.282288 -0.272347 -0.269899 -0.261044 -0.249949 -0.239498 -0.238456 -0.234498 -0.216826 -0.197514 -0.086628 -0.057752 -0.055488 -0.054545 -0.018867 -0.016292 0.004792 0.034471 0.039310 0.066619 0.067373 0.093609 0.098861 0.100093 0.112531 0.115450 0.119985 0.122642 0.133395 0.137120 0.139577 0.143531 0.148787 0.152655 0.155916 0.161377 0.162308 0.165953 0.167926 0.172573 0.177490 0.184245 0.194884 0.202865 0.205707 0.218926 0.219315 0.228831 0.231683 0.243298 0.246337 0.250433 0.255412 0.259472 0.262956 0.265992 0.267391 0.272351 0.283845 0.290144 0.290680 0.294351 0.306162 0.306796 0.315048 0.332305 0.338761 0.345583 0.353791 0.355062 0.365628 0.371723 0.377026 0.378944 0.389142 0.395210 0.397009 0.403099 0.411302 0.412545 0.429724 0.431830 0.442604 0.463114 0.472378 0.482667 0.493229 0.495698 0.504447 0.505883 0.519182 0.523085 0.536695 0.552448 0.561392 0.580083 0.601390 0.606933 0.614331 0.624960 0.639858 0.642799 0.645211 0.673751 0.686847 0.690257 0.696860 0.699660 0.726962 0.731374 0.736182 0.779218 0.784388 0.792637 0.823910 0.835264 0.848907 0.858600 0.866087 0.872182 0.875322 0.889792 0.903944 0.917156 0.927719 0.930952 0.942230 0.964550 0.974511 0.986371 0.996531 1.001802 1.017599 1.044888 1.047080 1.058211 1.060606 1.070959 1.078640 1.086371 1.098306 1.106047 1.112022 1.126868 1.138318 1.145796 1.158462 1.181849 1.196087 1.199269 1.236774 1.243240 1.252908 1.284707 1.302074 1.320270 1.437664 1.663361 1.673085 1.708825 1.727764 1.777572 1.812034 5.874446 5.908016 5.910531 8.820192 22.246410 22.360880 22.364895 22.442979 22.514068 22.527437 22.555400 22.572037 22.592058 22.598990 22.603690 22.681262 22.689993 22.728879 22.757951 22.805152 41.518655 41.520943 41.521913 41.533830 41.563593 41.571092 217.724274 137.016878 29.115201 29.115203 29.117172 29.117192 29.116590 29.116587 15.958420 15.958422 15.954313 15.953821 15.954147 15.954038 15.956192 15.958266 15.958315 15.952664 15.952573 15.954510 15.952667 15.954653 15.954827 15.954808 21.398096 20.479084 20.497492 20.497577 2.475074 2.490174 2.464494 2.642061 2.809102 2.816913 1.706308 2.115254 2.060876 1.761988 1.585018 1.612580 1.888330 1.727064 1.686904 1.741054 1.816723 1.611697 1.742011 1.980651 1.656777 1.311432 1.799910 1.796725 1.542554 1.604926 1.630791 1.595952 1.652480 1.484578 1.363747 1.379193 1.758182 1.723652 1.404464 1.253845 1.333303 1.197145 1.384118 1.337839 1.263151 1.922369 1.640737 1.651828 1.612917 1.716113 1.686089 1.854474 1.902138 1.853751 2.205399 2.245076 2.282289 2.391468 1.642826 2.072401 2.431270 2.332011 2.232538 1.790366 1.711080 1.631638 1.713998 2.222471 2.176471 1.750934 2.674727 2.203719 1.911022 2.021349 2.269388 2.219439 1.705634 1.354065 1.486557 1.612590 1.542441 1.246357 1.201289 1.240463 1.727124 1.602505 1.135283 1.310899 1.510748 1.221450 1.247696 1.472799 1.474199 1.261002 1.365949 1.243322 2.298379 2.182580 2.157556 1.544698 1.212843 1.636649 1.490477 1.719191 1.399697 1.411447 1.471002 1.402913 1.624978 1.523780 1.590217 1.351317 1.602430 1.680460 2.073249 1.684822 1.793113 1.828724 1.767308 1.851268 1.720322 1.610506 1.574259 2.025884 2.408294 1.786937 2.248858 1.737424 1.812190 1.829292 2.082769 2.627324 1.932269 2.280228 2.044852 1.953393 2.041735 1.897311 1.769617 2.089429 2.688185 1.867714 2.137043 3.290827 2.894761 1.904670 2.051441 2.599976 2.372395 1.944951 2.147133 2.613544 2.499810 2.108539 3.278435 2.665918 2.524808 2.749133 2.743234 2.630992 2.929087 2.634811 2.573694 2.505446 2.510633 2.527230 2.317429 2.569884 2.703220 2.558936 2.623798 2.753477 2.918562 2.816573 2.794342 2.837908 2.928599 2.653847 2.810932 2.886994 2.777114 2.827715 2.875134 2.858066 2.783963 2.754346 2.848761 2.878906 2.770085 2.774372 2.632806 2.645383 2.656795 2.679301 2.775240 2.721617 2.870349 2.828958 3.262758 2.692989 2.811589 2.874862 2.859960 2.894544 3.063371 2.930472 3.176063 3.209206 2.817027 2.905392 2.818774 2.993710 5.127160 5.157686 5.365600 5.437716 5.485337 5.466050 16.518956 16.515418 16.579545 34.868611 57.406115 57.405932 57.405495 57.405461 57.391665 57.393152 57.400527 57.405909 57.405740 57.388601 57.396589 57.405121 57.402551 57.400537 57.391347 57.383523 105.844617 105.845403 105.841617 105.845225 105.839054 105.839905 561.938026 1.522511776083D+03 PT8060.800S 2017-05-24T16:35:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.000129 -0.248781 -0.248613 -0.248863 -0.248923 -0.183957 -0.183899 0.456187 0.473929 -0.029775 -0.019948 0.043262 0.042860 -0.346368 -0.397563 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22402 0.97464 1.01022 1.08836 0.92787 1.79378 1.79136 1.80240 0.22800 0.22818 0.22791 0.80920 0.77854 0.91270 0.79197 0.74453 0.98099 1.13236 0.85931 0.94613 0.90928 1.02666 1.21509 1.18804 0.23448 0.38396 0.38985 1.13236 0.85931 0.94630 0.90837 0.98377 1.26190 1.18391 0.17753 0.44708 0.38469 1.13233 0.85939 0.94048 0.92395 1.28365 1.02030 1.12056 0.42376 0.23742 0.33507 1.13233 0.85939 0.94042 0.92423 1.19153 1.10190 1.13094 0.38162 0.27065 0.34467 1.13255 0.85911 0.98021 0.85559 1.23792 1.07769 1.05741 0.38006 0.37369 0.23951 1.13255 0.85912 0.98015 0.85566 1.30110 1.01188 1.06006 0.40748 0.34982 0.23588 1.17430 0.81377 0.75081 0.47426 0.91303 0.91036 0.80017 -0.35031 -0.09488 0.22279 1.17429 0.81378 0.75017 0.47395 0.90395 0.92074 0.80344 -0.39938 -0.07478 0.22025 1.17433 0.81377 0.75839 0.38013 0.75791 0.94310 0.85730 0.04125 0.14041 0.18800 1.17434 0.81377 0.75884 0.37945 0.75952 0.94314 0.85419 -0.06654 0.23120 0.19270 1.17435 0.81383 0.75891 0.36038 0.92058 0.78883 0.84723 0.03395 -0.02640 0.22350 1.17435 0.81384 0.75808 0.36164 0.85209 0.85591 0.85053 0.03789 -0.03247 0.22573 1.17431 0.81396 0.74815 0.55466 0.95292 0.89986 0.78065 0.21450 0.01331 0.22478 1.17436 0.81400 0.75248 0.55708 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Cl O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.058490 -0.285154 -0.285217 -0.276918 -0.277680 -0.193745 -0.193708 0.385706 0.413588 -0.054593 -0.040598 0.104842 0.102425 -0.377111 -0.406532 -0.115791 -0.235696 0.276154 0.275190 -0.525560 -0.525803 -0.749198 -0.749541 0.292207 0.274011 0.259657 0.264836 0.232393 0.231619 0.264839 0.232061 0.231336 0.251738 0.248504 0.255388 0.250262 0.248538 0.256041 0.00000 6.28697654e-01 -9.48476391e-01 2.68393821e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5980 -2.4108 0.0682 2.8931 -118.7659 -131.3099 -147.0778 9.2524 14.7135 4.3587 13.6186 1.0746 -14.6933 9.2524 14.7135 4.3587 66.1442 -167.0351 -3.3510 65.5445 -52.9176 14.2057 20.0114 -49.2944 -10.4743 -25.3246 -4615.8445 -4845.6000 -593.5516 473.0131 166.0206 408.5848 62.8760 114.5850 12.6067 -1728.7314 -1108.6693 -920.6289 -7.8030 82.9590 64.4254 0 -1528.6806156 6.069E-9 2.721E-5 10.1251071,0.7989734,-10.9240805,6.87896,10.9391478,3.2406079 C01 [X(C16H15Cl1O6)] 0.6286977 -0.9484764 0.0268394 @ 0.000030266 -0.000027384 -0.000000104 0.000075413 0.000044073 0.000005182 -0.000041142 0.000009318 -0.000022000 -0.000024095 -0.000069939 0.000026740 0.000047533 -0.000048096 -0.000024305 0.000016827 0.000015690 0.000005478 -0.000016948 -0.000002466 -0.000023107 0.000012284 0.000050681 0.000001826 -0.000006903 -0.000002997 0.000003677 -0.000057225 -0.000085162 -0.000025356 0.000039905 -0.000044791 0.000004862 -0.000052529 0.000095709 -0.000005418 0.000007774 0.000088351 0.000015150 0.000031626 -0.000003892 0.000004147 -0.000028749 0.000019856 -0.000008627 -0.000069564 0.000037718 -0.000006101 0.000043739 -0.000016992 0.000000423 -0.000050586 -0.000045189 0.000013896 0.000036246 -0.000002492 0.000026418 0.000002253 -0.000005438 -0.000013239 -0.000000955 -0.000011276 0.000008574 0.000003904 -0.000004108 0.000040213 0.000004846 -0.000002691 -0.000042016 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000056237 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H15ClO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6205999999998 0 1 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2625.inp" -scrdir="/scratch/" chk=000056237-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 000056237 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 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 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 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 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| 0.000204 0.000054 0.031269 0.011672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.358127e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2088.8783050783 268 624 268 88 88 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 38 38 38 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 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.417601 0.000000 6.884665 5.661584 0.000000 7.699106 2.791590 4.914402 0.000000 8.276287 4.916305 2.790904 2.891786 0.000000 6.706631 2.353085 6.284350 3.051031 5.142189 0.000000 8.041791 6.282431 2.352953 5.141152 3.053511 7.376132 0.000000 4.117301 2.451169 3.767147 3.743922 4.266215 3.802821 4.840087 0.000000 4.644081 3.767473 2.451375 4.265472 3.745212 4.844032 3.799279 1.447563 0.000000 5.282096 1.420862 4.241649 2.419409 3.743499 2.798989 5.011617 1.431131 2.476859 0.000000 6.073960 4.240986 1.421505 3.741896 2.420779 5.012850 2.798789 2.475326 1.430381 2.821961 0.000000 6.553460 2.438864 3.753906 1.404689 2.477731 3.146215 4.299750 2.470801 2.861227 1.399235 2.452521 0.000000 6.894786 3.755373 2.437443 2.477256 1.405280 4.301331 3.145718 2.861360 2.471303 2.453931 1.398896 1.440033 0.000000 2.782995 2.864020 4.936888 4.919956 5.697890 4.316340 6.028356 1.432100 2.487882 2.501000 3.783771 3.784072 4.293294 0.000000 4.095207 4.930617 2.875203 5.696570 4.926881 6.029484 4.319122 2.481846 1.431782 3.781003 2.506435 4.292676 3.788023 2.849001 0.000000 1.824381 4.251985 5.104229 6.149874 6.473013 5.583292 6.312117 2.431830 2.819950 3.753771 4.249680 4.902354 5.105090 1.389963 2.429523 0.000000 2.793964 5.134836 4.269721 6.503739 6.177207 6.349485 5.592679 2.852501 2.459736 4.282974 3.778051 5.136233 4.930876 2.469048 1.395842 1.425007 0.000000 6.268026 1.435427 6.497533 3.001775 5.423715 1.239333 7.310870 3.534133 4.786844 2.451501 5.119346 3.096594 4.448217 3.883283 5.966384 5.243236 6.165531 0.000000 7.888214 6.495670 1.435011 5.419475 2.998415 7.310068 1.239438 4.784894 3.533008 5.118151 2.451051 4.444607 3.093051 5.970324 3.893075 6.133251 5.256693 7.420279 0.000000 8.609964 3.804873 5.357819 1.489652 3.101247 4.457563 4.906660 4.690929 5.044614 3.479282 4.356162 2.428525 3.088825 5.877231 6.430608 7.048682 7.313359 4.210224 5.476106 0.000000 9.039852 5.360994 3.798757 3.106215 1.489542 4.908338 4.459190 5.043389 4.688656 4.357271 3.476313 3.090546 2.427585 6.429401 5.879806 7.281675 7.073499 5.482266 4.203533 3.576854 0.000000 6.899653 2.395705 7.901842 4.034368 6.720611 2.472989 8.509640 4.752459 6.097305 3.724192 6.499602 4.382949 5.798413 4.834162 7.217398 6.171238 7.260422 1.508542 8.744153 4.948537 6.784797 0.000000 8.936888 7.899874 2.396371 6.712100 4.024062 8.507183 2.472546 6.098062 4.754909 6.498442 3.724357 5.792466 4.376569 7.226957 4.852315 7.236266 6.187612 8.743015 1.508744 6.772246 4.932366 10.116997 0.000000 2.929662 2.516923 5.904169 5.035763 6.318484 4.023289 6.884358 2.186984 3.476091 2.735315 4.659091 4.129931 4.930611 1.092109 3.941079 2.170544 3.462271 3.397569 6.913195 6.018536 6.947881 4.084090 8.217450 0.000000 4.957880 5.896686 2.522062 6.313528 5.037226 6.883924 4.020392 3.468315 2.180526 4.653856 2.734072 4.925883 4.128194 3.942207 1.093242 3.428054 2.163922 6.908344 3.402498 6.944125 6.015740 8.208044 4.100360 5.034296 0.000000 2.906756 6.197438 4.930492 7.584166 7.094890 7.380939 6.233750 3.945434 3.457161 5.376042 4.674826 6.207716 5.912035 3.447437 2.172449 2.187076 1.093224 7.212012 5.834087 8.364697 8.000236 8.270783 6.585872 4.350904 2.511690 0.000000 8.965719 4.575115 4.802660 2.143416 2.414819 5.188499 4.120178 4.953829 4.987159 3.941775 4.044185 2.698270 2.801792 6.258296 6.313076 7.300184 7.351464 5.077301 4.712477 1.103624 3.069797 5.958685 5.918697 6.572105 6.661261 8.356525 0.000000 8.243160 3.610875 5.641131 2.132755 3.789513 4.803109 4.964966 4.575650 5.040712 3.448353 4.569212 2.740193 3.510655 5.619638 6.357027 6.776060 7.120299 4.273917 5.696305 1.105155 4.520254 4.829464 7.088582 5.698115 6.933727 8.154018 1.811861 0.000000 9.496590 4.404710 6.337918 2.069845 3.873656 4.706589 5.890038 5.626433 6.065943 4.318175 5.367065 3.318398 4.039231 6.757599 7.471458 7.990199 8.328559 4.513426 6.444566 1.100069 4.012168 5.039374 7.667005 6.787332 7.997544 9.393164 1.813905 1.809791 0.000000 9.001137 4.802728 4.566480 2.420948 2.142919 4.114643 5.190872 4.981185 4.947107 4.040960 3.934961 2.800843 2.694503 6.304921 6.254420 7.316259 7.322325 4.714609 5.070403 3.075307 1.103675 5.929844 5.943068 6.658859 6.563736 8.315573 2.884166 4.095100 3.325910 0.000000 8.824316 5.649867 3.600415 3.799780 2.132815 4.977003 4.799431 5.042369 4.573665 4.574924 3.444328 3.516764 2.740887 6.360460 5.622013 7.091755 6.799583 5.710048 4.261902 4.523485 1.105186 7.107244 4.807179 6.943017 5.693696 7.665122 4.091419 5.413092 4.998781 1.812028 0.000000 10.076213 6.338606 4.403779 3.873914 2.070331 5.887727 4.713038 6.065395 5.626684 5.366999 4.318686 4.039015 3.318339 7.470939 6.764535 8.297886 8.016716 6.447201 4.511904 4.006301 1.100120 7.676370 5.027217 8.000739 6.789917 8.910553 3.314135 4.989739 4.284928 1.813756 1.809823 0.000000 6.276994 2.546899 8.190807 4.742628 7.309155 3.245826 8.770872 4.741431 6.164060 3.955550 6.773606 4.867682 6.253485 4.525282 7.141975 5.782193 6.994285 2.160501 9.038436 5.582971 7.538026 1.102312 10.446589 3.617236 8.185519 7.946959 6.573147 5.279599 5.792930 6.766636 7.832424 8.466985 0.000000 7.529812 3.339431 8.636704 4.723055 7.385834 2.655941 9.391669 5.567392 6.888158 4.570734 7.265221 5.157728 6.535524 5.606243 7.988274 6.899740 8.004862 2.147189 9.547786 5.710999 7.253284 1.099440 10.866856 4.832641 8.971169 8.993099 6.714470 5.724810 5.668603 6.330401 7.502067 8.128035 1.808485 0.000000 7.646858 2.757786 8.117049 3.816535 6.658625 3.093186 8.438443 5.207904 6.481091 4.023628 6.724917 4.436475 5.874389 5.457014 7.686563 6.823361 7.843488 2.142814 8.804985 4.438388 6.760475 1.104864 10.207895 4.780583 8.636486 8.880724 5.514837 4.248051 4.380842 5.866448 7.243858 7.550944 1.778953 1.796556 0.000000 8.593048 8.185904 2.537946 7.292431 4.719958 8.756997 3.252929 6.164184 4.743372 6.768797 3.949635 6.240752 4.852579 7.155377 4.549007 6.978133 5.801680 9.029671 2.161582 7.521731 5.545740 10.439781 1.102130 8.197756 3.642303 6.054107 6.751717 7.815450 8.451446 6.536849 5.231186 5.759432 10.712195 11.164471 10.637731 0.000000 9.630667 8.635585 3.337027 7.387027 4.726571 9.393638 2.657702 6.883787 5.562516 7.264574 4.569802 6.535137 5.157754 7.988899 5.609467 7.967526 6.897680 9.549907 2.147484 7.252712 5.712386 10.870510 1.099537 8.972826 4.830733 7.235713 6.334054 7.491538 8.133024 6.716371 5.717696 5.677766 11.174885 11.668179 10.887378 1.809041 0.000000 9.576928 8.117700 2.773095 6.644872 3.799491 8.442196 3.082068 6.491113 5.222476 6.727646 4.032491 5.868165 4.430934 7.707093 5.492337 7.834167 6.860362 8.807786 2.142240 6.733722 4.418291 10.210458 1.104970 8.655816 4.816695 7.324574 5.836069 7.210946 7.526539 5.495221 4.230494 4.358487 10.646810 10.885937 10.287661 1.779274 1.795418 0.000000 C16H15ClO6 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 0 0 0 0 0 0 0 0 0 0 323.6205999999998 AuxInfo=1/0/N:23,22,21,20,17,15,14,19,18,16,9,8,11,10,13,12,1,7,6,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1/rA:38ClOOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s2s8;s3s9;s4s10;s5s11s12;s8;s9;s1s14;s15s16;s2s6;s3s7;s4;s5;s18;s19;s14;s15;s17;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2564661 0.2012716 0.1222444 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= 14878 NPrTT= 75993 LenC2= 12811 LenP2D= 40097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.35D-05 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1528.26457106655 -1528.09841519233 0.166155874221 -1528.49421041912 -0.395795226787 -1528.48214642288 0.012063996237 -1528.62907853537 -0.146932112487 -1528.67935832964 -0.050279794272 -1528.68016144459 -0.000803114954 -1528.68062962236 -0.000468177764 -1528.68065309249 -0.000023470138 -1528.68065450188 -0.000001409384 -1528.68070309798 -0.000048596096 -1528.68070266687 0.000000431103 -1528.68070363192 -0.000000965045 -1528.68070407055 -0.000000438633 -1528.68070413019 -0.000000059636 -1528.68070413184 -0.000000001653 -1528.68070413214 -0.000000000305 -1528.68070413226 -0.000000000111 -1528.68070413225 0.000000000008 -1528.68070413226 -0.000000000012 -1528.68070413 20 1.522511412995e+03 -7.770072452976e+03 2.630002030770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418880. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.96D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.95D+02 2.36D+00. 114 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.13D+00 1.43D-01. 114 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 9.03D-04 4.36D-03. 90 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.32D-07 3.35D-05. 13 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.79D-11 4.58D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 8.86D-15 7.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 562 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.188 21.956 256.243 -6.804 7.616 124.852 501.272 66.423 475.491 -18.981 21.263 241.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4110.500S 2017-05-24T16:53:07.000+02:00 -100.70417 -18.81983 -18.81927 -18.79792 -18.79771 -18.77339 -18.77280 -10.04307 -10.04235 -9.98110 -9.98029 -9.97978 -9.97954 -9.97232 -9.94912 -9.94912 -9.94141 -9.93852 -9.92610 -9.92422 -9.92419 -9.91694 -9.91582 -9.18320 -7.00894 -6.99527 -6.99487 -1.02190 -1.02088 -0.98135 -0.96232 -0.95049 -0.94874 -0.82194 -0.79191 -0.74890 -0.73036 -0.70080 -0.69704 -0.68516 -0.67207 -0.64021 -0.63127 -0.59912 -0.57351 -0.56215 -0.54786 -0.51370 -0.50077 -0.47662 -0.46281 -0.44831 -0.44754 -0.43758 -0.42948 -0.42795 -0.42163 -0.41941 -0.41767 -0.41253 -0.40688 -0.40343 -0.39825 -0.38863 -0.38803 -0.37427 -0.37016 -0.36926 -0.35382 -0.35105 -0.34659 -0.34159 -0.33986 -0.32462 -0.32133 -0.31830 -0.30529 -0.28448 -0.28229 -0.27236 -0.26991 -0.26105 -0.24995 -0.23950 -0.23846 -0.23451 -0.21683 -0.19751 -0.08663 -0.05776 -0.05548 -0.05455 -0.01888 -0.01630 0.00476 0.03446 0.03929 0.06660 0.06735 0.09360 0.09884 0.10009 0.11252 0.11543 0.11996 0.12262 0.13340 0.13711 0.13954 0.14351 0.14876 0.15264 0.15590 0.16136 0.16230 0.16594 0.16791 0.17257 0.17747 0.18425 0.19486 0.20285 0.20565 0.21887 0.21928 0.22877 0.23166 0.24328 0.24632 0.25038 0.25539 0.25948 0.26291 0.26596 0.26734 0.27230 0.28379 0.29011 0.29064 0.29435 0.30611 0.30674 0.31503 0.33225 0.33874 0.34551 0.35380 0.35506 0.36564 0.37170 0.37705 0.37896 0.38909 0.39519 0.39698 0.40308 0.41130 0.41253 0.42972 0.43181 0.44260 0.46305 0.47236 0.48267 0.49319 0.49566 0.50444 0.50588 0.51914 0.52304 0.53671 0.55246 0.56140 0.58009 0.60138 0.60693 0.61438 0.62496 0.63988 0.64283 0.64520 0.67377 0.68686 0.69029 0.69683 0.69966 0.72695 0.73139 0.73619 0.77916 0.78441 0.79263 0.82386 0.83525 0.84890 0.85859 0.86607 0.87220 0.87533 0.88981 0.90393 0.91714 0.92772 0.93094 0.94223 0.96447 0.97448 0.98635 0.99651 1.00175 1.01761 1.04480 1.04707 1.05819 1.06060 1.07096 1.07863 1.08636 1.09829 1.10603 1.11198 1.12686 1.13831 1.14575 1.15844 1.18179 1.19607 1.19924 1.23677 1.24322 1.25292 1.28470 1.30208 1.32022 1.43766 1.66342 1.67313 1.70881 1.72771 1.77752 1.81201 5.87445 5.90799 5.91053 8.82022 22.24640 22.36089 22.36490 22.44297 22.51406 22.52743 22.55539 22.57202 22.59205 22.59899 22.60368 22.68125 22.68998 22.72887 22.75794 22.80514 41.51866 41.52094 41.52191 41.53382 41.56357 41.57108 217.72429 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 29 30 31 32 33 34 35 36 37 38 Cl O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.058423 -0.285134 -0.285167 -0.276795 -0.277538 -0.193864 -0.193757 0.385973 0.414044 -0.054919 -0.041189 0.104483 0.102420 -0.377327 -0.406654 -0.115782 -0.235636 0.276332 0.275484 -0.525703 -0.525798 -0.749190 -0.749657 0.292352 0.274075 0.259644 0.264890 0.232438 0.231658 0.264851 0.232072 0.231322 0.251737 0.248516 0.255395 0.250283 0.248523 0.256043 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 17 18 19 20 21 22 23 Cl O O O O O O C C C C C C C C C C C C C C C C -0.058423 -0.285134 -0.285167 -0.276795 -0.277538 -0.193864 -0.193757 0.385973 0.414044 -0.054919 -0.041189 0.104483 0.102420 -0.084974 -0.132580 -0.115782 0.024007 0.276332 0.275484 0.203284 0.202446 0.006458 0.005192 0.00000 1.01384723e+00 5.15368050e-01 -3.88419593e-02 2.79188017e+02 2.19556500e+01 2.56243232e+02 -6.80388278e+00 7.61599269e+00 1.24851964e+02 -4.2604 -0.0016 0.0012 0.0018 3.9512 7.5810 39.2612 43.0433 47.2726 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 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|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 39.2472 43.0321 47.2664 58.3873 61.9901 65.9435 76.0690 82.6783 90.0222 92.4257 99.9609 113.8533 128.9637 146.8790 161.4618 167.8772 191.1344 204.5040 245.5526 251.5538 266.8759 279.1631 308.1984 318.7935 319.5392 366.5409 377.0411 391.8456 430.2720 445.5248 476.9686 499.3027 518.4329 541.6711 547.2134 560.6702 589.7001 613.5828 651.1786 666.8472 695.6848 704.0947 737.0166 789.8902 799.9754 820.1554 847.1743 878.8407 886.4283 897.2131 919.6429 971.5984 984.9678 985.6510 995.5959 1011.2830 1037.2542 1038.6687 1062.3836 1075.6092 1105.0221 1112.5963 1115.1279 1144.7245 1152.9281 1156.8911 1163.2359 1176.6920 1255.7173 1292.0028 1329.8867 1377.7098 1382.8830 1383.6371 1402.2983 1411.0394 1425.1014 1442.1541 1447.0314 1452.4169 1452.5379 1453.0008 1453.4537 1459.3070 1462.4836 1475.7878 1482.3434 1492.3848 1571.6034 1591.9338 1629.6637 1696.9166 1697.7216 2983.6270 2985.5534 3008.4285 3009.0952 3086.8364 3089.0346 3099.0388 3099.3867 3130.5650 3131.4262 3143.7413 3144.5377 3160.7778 3180.2191 3183.6807 4.7662 6.9146 7.7639 2.4796 2.4281 4.9413 4.1975 1.5770 1.2671 2.5460 2.7468 4.2607 5.7484 2.5863 1.2352 1.3004 6.0080 4.3736 5.9423 5.6510 4.5734 7.0044 6.3703 7.5131 7.2428 5.7619 4.5642 5.1050 5.1406 7.0523 5.0330 4.6836 5.7143 3.4540 3.2424 5.0086 4.5899 7.1401 7.0599 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