Gaussian 09 GINC-KIMIK2032 CBGUSER 000036089 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3238.inp" -scrdir="/scratch/" chk=000036089.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 000036089 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 4 26 7 30 4 5 6 13 10 11 7 14 15 9 16 17 8 18 9 12 19 20 21 22 23 24 25 27 28 29 1.4285 0.9726 1.4266 0.9724 1.5267 1.5298 1.5361 1.1002 1.5285 1.5275 1.5343 1.0953 1.0988 1.5007 1.0961 1.0963 1.5136 1.097 1.3453 1.5024 1.0871 1.0969 1.0948 1.0947 1.0951 1.0969 1.0949 1.0945 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 7 7 14 3 3 3 9 9 16 2 2 2 5 5 8 7 7 9 6 6 8 4 4 4 20 20 21 4 4 4 23 23 24 8 8 8 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 26 30 5 6 13 6 13 13 3 10 11 10 11 11 7 14 15 14 15 15 9 16 17 16 17 17 5 8 18 8 18 18 9 12 12 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 107.9899 107.6066 111.2336 110.8116 108.794 109.8929 107.8647 108.1385 108.6094 108.5037 107.4973 110.9306 110.6343 110.556 111.3896 112.0279 110.7834 107.0425 109.6333 105.7409 113.1328 111.8734 109.5415 107.6119 107.1925 107.2134 106.983 110.8057 107.6269 113.4483 109.738 108.0926 121.5742 117.373 121.0269 123.9771 116.2534 119.7659 110.4252 111.8698 112.2956 107.6787 104.8747 109.3696 112.2575 110.5492 111.7612 105.0956 109.1014 107.7718 110.5351 112.2089 110.1856 107.6156 108.5837 107.581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 26 26 26 30 30 30 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 2 2 5 5 18 18 7 7 12 12 7 7 7 9 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 3 10 11 5 8 18 1 10 11 1 10 11 1 10 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 8 18 2 8 18 2 8 18 8 19 8 19 8 19 9 12 9 12 9 12 6 19 6 19 27 28 29 27 28 29 -179.2715 -58.5954 60.9906 60.163 -175.7026 -57.7126 61.7298 -57.4348 179.4912 -60.8322 -179.9968 56.9292 -179.5929 61.2425 -61.8315 177.3039 57.4348 -60.3775 -59.6058 -179.4749 62.7128 58.0702 -61.799 -179.6112 168.0398 46.3006 -72.4416 44.7018 -77.0374 164.2203 -72.8039 165.4569 46.7146 69.1306 -170.9582 -47.5335 -171.6413 -51.7301 71.6946 -48.522 71.3891 -165.1861 50.0715 -66.925 173.034 -68.3687 174.6347 54.5937 168.3403 51.3437 -68.6973 166.1238 43.6242 -77.3908 -71.0992 166.4012 45.3861 43.1445 -79.3551 159.6298 -15.1401 164.1724 108.9621 -71.7254 -135.9994 43.3131 -133.5507 48.2819 -13.1928 168.6399 108.7433 -69.4241 -1.2855 179.4248 176.8154 -2.4743 -64.8348 175.0333 55.1848 116.9872 -3.1447 -122.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5615 LenP2D= 19312. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.37D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00348 0.00414 0.00457 0.00527 0.00604 0.00797 0.01121 0.01242 0.01319 0.01665 0.03016 0.03124 0.03874 0.04188 0.04549 0.04914 0.04928 0.05328 0.05466 0.05539 0.05581 0.05617 0.05806 0.06062 0.07014 0.07123 0.07253 0.07443 0.07802 0.08138 0.09263 0.09571 0.10696 0.14767 0.15312 0.15687 0.15710 0.15994 0.16000 0.16000 0.16000 0.16002 0.16006 0.16073 0.16106 0.16137 0.16381 0.17039 0.18407 0.19593 0.22238 0.22995 0.24872 0.27794 0.28062 0.28763 0.29732 0.30038 0.30557 0.32019 0.32201 0.33083 0.33668 0.33840 0.34007 0.34028 0.34090 0.34121 0.34173 0.34225 0.34240 0.34260 0.34277 0.34368 0.34548 0.34870 0.35162 0.36748 0.37972 0.42444 0.52641 0.52879 0.54459 RFO step: Lambda=-9.16576775D-08. 1 2 0.00075262 0.00000048 0.00000048 0.00000005 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 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 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 D75 D76 D77 D78 D79 D80 D81 D82 2.81822 1.87299 2.80603 1.87273 2.94938 2.92729 2.93449 2.10206 2.92370 2.92487 2.91167 2.09374 2.08779 2.86836 2.09684 2.09386 2.87653 2.11117 2.57197 2.86082 2.07884 2.09208 2.08990 2.08341 2.08308 2.09263 2.08984 2.08669 2.08672 2.09457 1.89195 1.88520 1.97269 1.96150 1.85541 1.89379 1.89099 1.88619 1.83165 1.90415 1.90363 1.95795 1.94902 1.91481 1.93971 1.93987 1.90352 1.89874 1.90342 1.87722 1.97091 1.89465 1.92598 1.91831 1.89425 1.85635 1.93544 1.86979 1.88851 1.96392 1.90529 1.89901 2.09621 2.03854 2.14812 2.18663 2.02839 2.06812 1.92791 1.94193 1.93903 1.87773 1.87997 1.89503 1.93604 1.92747 1.94234 1.88402 1.89360 1.87833 1.92800 1.94301 1.93918 1.90522 1.85509 1.89076 3.10881 -1.07307 1.01826 0.94465 3.09390 -1.14448 1.01518 -1.05010 3.07520 -1.13567 3.08224 0.92436 3.08740 1.02213 -1.13576 3.00793 0.89051 -1.17624 -1.08739 3.07837 1.01163 0.95646 -1.16096 3.05548 2.94105 0.80929 -1.21869 0.74663 -1.38514 2.87008 -1.30030 2.85112 0.82315 1.20217 -2.99670 -0.88306 -3.05915 -0.97484 1.13880 -0.88223 1.20208 -2.96747 0.90681 -1.18129 3.01686 -1.10958 3.08551 1.00047 2.99153 0.90344 -1.18160 2.96599 0.87202 -1.23813 -1.17586 3.01336 0.90321 0.86691 -1.22706 2.94598 -0.22892 2.90188 1.88950 -1.26288 -2.37017 0.76063 -2.45341 0.71428 -0.32186 2.84583 1.79188 -1.32361 0.00049 -3.13009 3.11428 -0.01630 -1.04365 3.11979 1.01074 2.12489 0.00514 -2.10390 -0.00006 0.00001 0.00009 0.00003 0.00007 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00020 0.00008 -0.00003 0.00010 0.00032 -0.00021 0.00003 0.00008 0.00011 0.00014 -0.00006 -0.00003 0.00004 -0.00007 0.00006 -0.00003 0.00004 0.00003 -0.00005 0.00001 0.00002 -0.00010 0.00004 -0.00002 -0.00003 -0.00008 0.00002 -0.00002 -0.00002 0.00005 0.00000 -0.00012 -0.00023 -0.00003 -0.00020 0.00006 0.00029 0.00014 -0.00010 0.00004 0.00018 -0.00004 -0.00013 0.00005 0.00009 -0.00010 -0.00015 0.00003 -0.00013 0.00028 -0.00013 -0.00032 0.00019 0.00020 0.00009 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00010 -0.00005 0.00005 -0.00015 0.00010 0.00002 0.00004 -0.00005 -0.00017 -0.00014 -0.00011 0.00011 0.00036 -0.00003 -0.00001 -0.00005 -0.00028 0.00030 -0.00003 0.00010 -0.00016 0.00003 -0.00005 0.00020 -0.00008 0.00005 -0.00081 -0.00089 -0.00070 -0.00191 -0.00194 -0.00200 0.00038 0.00041 0.00047 0.00050 0.00053 0.00059 0.00047 0.00050 0.00056 0.00017 0.00015 -0.00004 0.00001 -0.00001 -0.00019 0.00037 0.00035 0.00017 0.00000 0.00006 0.00016 0.00027 0.00033 0.00043 -0.00018 -0.00012 -0.00002 0.00085 0.00079 0.00058 0.00074 0.00068 0.00046 0.00058 0.00052 0.00031 0.00041 0.00008 0.00017 0.00049 0.00016 0.00025 0.00060 0.00027 0.00036 -0.00031 -0.00029 -0.00029 -0.00037 -0.00035 -0.00035 -0.00009 -0.00007 -0.00007 -0.00042 -0.00049 -0.00078 -0.00084 -0.00064 -0.00070 0.00021 0.00026 0.00017 0.00022 0.00025 0.00031 0.00023 0.00030 0.00017 0.00024 0.00061 0.00043 0.00038 0.00066 0.00049 0.00043 -0.00010 -0.00004 0.00020 -0.00002 0.00009 0.00007 -0.00003 -0.00006 -0.00001 -0.00009 -0.00006 0.00000 0.00001 -0.00001 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-0.00003 0.00017 -0.00005 0.00007 -0.00103 -0.00111 -0.00101 -0.00264 -0.00250 -0.00263 0.00032 0.00027 0.00050 0.00058 0.00054 0.00077 0.00046 0.00041 0.00064 0.00027 0.00016 0.00010 0.00002 -0.00009 -0.00015 0.00042 0.00031 0.00025 0.00026 0.00039 0.00045 0.00067 0.00080 0.00086 0.00018 0.00031 0.00037 0.00128 0.00132 0.00105 0.00133 0.00137 0.00110 0.00106 0.00109 0.00083 0.00087 0.00057 0.00068 0.00075 0.00046 0.00057 0.00102 0.00073 0.00084 -0.00042 -0.00065 -0.00055 -0.00037 -0.00060 -0.00051 -0.00023 -0.00045 -0.00036 -0.00095 -0.00097 -0.00140 -0.00142 -0.00119 -0.00121 0.00042 0.00061 0.00047 0.00066 0.00052 0.00071 0.00037 0.00040 0.00018 0.00020 0.00039 0.00028 0.00018 0.00058 0.00047 0.00037 2.81792 1.87303 2.80620 1.87280 2.94978 2.92715 2.93450 2.10208 2.92380 2.92492 2.91155 2.09371 2.08784 2.86828 2.09689 2.09379 2.87664 2.11114 2.57193 2.86081 2.07886 2.09200 2.08992 2.08338 2.08304 2.09257 2.08985 2.08667 2.08669 2.09461 1.89213 1.88519 1.97240 1.96147 1.85526 1.89378 1.89132 1.88638 1.83172 1.90420 1.90380 1.95783 1.94890 1.91478 1.93987 1.93980 1.90336 1.89877 1.90329 1.87739 1.97076 1.89427 1.92618 1.91849 1.89437 1.85639 1.93534 1.87000 1.88840 1.96397 1.90539 1.89885 2.09628 2.03838 2.14821 2.18661 2.02849 2.06803 1.92783 1.94180 1.93879 1.87787 1.88031 1.89502 1.93605 1.92742 1.94202 1.88428 1.89363 1.87843 1.92779 1.94306 1.93915 1.90539 1.85504 1.89083 3.10778 -1.07418 1.01725 0.94201 3.09140 -1.14712 1.01549 -1.04983 3.07570 -1.13509 3.08278 0.92512 3.08786 1.02254 -1.13512 3.00820 0.89067 -1.17613 -1.08738 3.07828 1.01147 0.95688 -1.16065 3.05573 2.94131 0.80968 -1.21824 0.74730 -1.38433 2.87094 -1.30012 2.85143 0.82352 1.20346 -2.99538 -0.88201 -3.05782 -0.97347 1.13990 -0.88118 1.20317 -2.96664 0.90767 -1.18071 3.01754 -1.10883 3.08597 1.00104 2.99255 0.90417 -1.18076 2.96557 0.87138 -1.23868 -1.17623 3.01275 0.90270 0.86669 -1.22751 2.94562 -0.22987 2.90091 1.88811 -1.26430 -2.37136 0.75942 -2.45299 0.71489 -0.32139 2.84648 1.79240 -1.32291 0.00086 -3.12970 3.11445 -0.01611 -1.04326 3.12007 1.01092 2.12547 0.00561 -2.10354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000015 0.004227 0.000753 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.997258e-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 R28 R29 R30 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 4 26 7 30 4 5 6 13 10 11 7 14 15 9 16 17 8 18 9 12 19 20 21 22 23 24 25 27 28 29 1.4913 0.9911 1.4849 0.991 1.5607 1.5491 1.5529 1.1124 1.5472 1.5478 1.5408 1.108 1.1048 1.5179 1.1096 1.108 1.5222 1.1172 1.361 1.5139 1.1001 1.1071 1.1059 1.1025 1.1023 1.1074 1.1059 1.1042 1.1042 1.1084 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 7 4 4 4 5 5 6 1 1 1 3 3 10 3 3 3 7 7 14 3 3 3 9 9 16 2 2 2 5 5 8 7 7 9 6 6 8 4 4 4 20 20 21 4 4 4 23 23 24 8 8 8 27 27 28 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 26 30 5 6 13 6 13 13 3 10 11 10 11 11 7 14 15 14 15 15 9 16 17 16 17 17 5 8 18 8 18 18 9 12 12 8 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 108.4006 108.014 113.0271 112.3858 106.3071 108.5064 108.3456 108.0705 104.9456 109.0995 109.0697 112.1822 111.6709 109.7106 111.1373 111.1465 109.0639 108.7895 109.0582 107.5569 112.9249 108.5552 110.3504 109.9112 108.5327 106.3608 110.8926 107.1313 108.2036 112.5242 109.1651 108.8052 120.1043 116.7995 123.0782 125.2845 116.218 118.4948 110.4609 111.2642 111.098 107.5861 107.7142 108.5773 110.9267 110.4358 111.2882 107.9466 108.4953 107.6201 110.4662 111.3262 111.1067 109.1609 106.2888 108.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D74 D75 D76 D77 D78 D79 D80 D81 26 26 26 30 30 30 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 10 10 10 3 3 3 14 14 14 15 15 15 3 3 16 16 17 17 2 2 5 5 18 18 7 7 12 12 7 7 7 9 9 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 3 10 11 5 8 18 1 10 11 1 10 11 1 10 11 7 14 15 7 14 15 7 14 15 9 16 17 9 16 17 9 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 8 18 2 8 18 2 8 18 8 19 8 19 8 19 9 12 9 12 9 12 6 19 6 19 27 28 29 27 28 178.1218 -61.4826 58.3417 54.1245 177.2674 -65.574 58.1652 -60.1662 176.1959 -65.069 176.5996 52.9617 176.895 58.5636 -65.0743 172.3415 51.0224 -67.3935 -62.3031 176.3778 57.9619 54.8011 -66.518 175.0661 168.5098 46.3686 -69.8255 42.7787 -79.3624 164.4434 -74.5016 163.3572 47.1631 68.8795 -171.6982 -50.5957 -175.2764 -55.8541 65.2484 -50.5482 68.874 -170.0234 51.9561 -67.6827 172.8534 -63.5745 176.7867 57.3228 171.4021 51.7633 -67.7007 169.9388 49.9632 -70.9395 -67.3718 172.6527 51.7499 49.6704 -70.3052 168.7921 -13.1164 166.2655 108.2605 -72.3576 -135.801 43.5809 -140.57 40.9253 -18.4415 163.0539 102.6673 -75.8374 0.0279 -179.3412 178.4349 -0.9341 -59.7967 178.7506 57.9113 121.7471 0.2945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.053227 0.000000 2.400740 3.736155 0.000000 1.428509 4.895668 1.526746 0.000000 2.910693 2.380748 1.529808 2.522511 0.000000 2.896995 4.145647 1.536142 2.521356 2.509837 0.000000 4.332499 1.426592 2.531114 3.887132 1.534318 2.976961 0.000000 4.733864 2.420788 2.890371 4.362376 2.548223 2.513610 1.513625 0.000000 4.185679 3.552809 2.534357 3.861792 2.855568 1.500654 2.496646 1.345288 0.000000 2.400559 5.208157 2.516821 1.528453 2.963123 3.880271 4.362538 5.236646 5.042166 0.000000 2.384508 6.205533 2.511524 1.527467 3.874650 2.946438 5.042333 5.206093 4.404033 2.511738 0.000000 6.203539 2.922417 4.376876 5.862379 3.920138 3.893202 2.576679 1.502368 2.480008 6.687475 6.657175 0.000000 3.346559 4.076672 1.100194 2.150273 2.140883 2.149986 2.728538 3.095922 2.869914 2.753812 2.752523 4.450740 0.000000 3.285507 2.682291 2.190211 2.778225 1.095341 3.481197 2.130494 3.448471 3.894375 2.605734 4.202672 4.698175 2.512464 0.000000 2.593088 2.501069 2.177257 2.783736 1.098754 2.783243 2.166627 2.957599 3.158250 3.333357 4.193269 4.258235 3.065618 1.749294 0.000000 2.499443 4.492872 2.194515 2.692682 2.919608 1.096139 3.574674 3.125911 2.109238 4.146514 3.130600 4.437771 3.068755 3.903504 2.769022 0.000000 3.437004 5.129658 2.165253 2.862522 3.445308 1.096333 3.862284 3.265119 2.103925 4.244111 2.697665 4.500247 2.391854 4.309095 3.827593 1.764859 0.000000 4.989029 2.046077 2.918581 4.268285 2.166670 3.575240 1.097017 2.127403 3.117059 4.510493 5.321576 2.892548 2.691068 2.366070 3.051500 4.365077 4.265421 0.000000 4.966853 4.423248 3.504041 4.719384 3.935949 2.208368 3.486562 2.107982 1.087072 5.999805 5.023483 2.681905 3.772968 4.981148 4.152266 2.598842 2.424284 4.046598 0.000000 2.736994 6.247511 3.467871 2.170180 4.005504 4.681655 5.442265 6.268021 5.963846 1.096943 2.673091 7.737702 3.711936 3.645624 4.234349 4.811973 4.921807 5.606425 6.864988 0.000000 3.360970 5.329017 2.725753 2.186634 3.220714 4.172396 4.375657 5.289300 5.197847 1.094792 2.874714 6.664686 2.510332 2.737765 3.880114 4.683659 4.414215 4.254108 6.156441 1.769532 0.000000 2.598941 4.732492 2.889315 2.191844 2.747323 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1.13300 0.12649 0.06358 0.01838 0.07541 0.33148 -0.21721 -0.14476 -0.30099 0.23522 -0.71265 0.05325 -0.11638 -0.24242 -0.17450 0.01360 -0.34860 0.28893 0.34069 -0.13162 -0.20900 -0.47466 0.05050 -0.59138 -0.22203 -0.19324 0.07926 0.10461 0.07058 -0.36892 -0.15529 0.16394 -0.25200 -0.05186 0.05678 0.05837 0.01853 0.35999 0.50223 0.13248 -0.03511 0.22889 -0.09424 -0.28409 -0.17684 -0.07800 -0.13127 0.18037 0.07518 -0.26191 -0.35631 -0.58930 -0.21574 0.26199 -0.04601 0.07040 -0.10346 -0.16075 -0.41193 0.13631 -0.08003 -0.37207 0.06553 0.77300 -0.70561 1.33539 0.73272 -0.38929 -0.36528 0.37609 -0.60828 -0.74114 0.42412 -0.20083 0.07350 0.06083 0.23139 -0.04969 0.15843 -0.05108 -0.06929 0.06335 -0.03936 0.30367 0.08433 -0.09159 0.35171 0.28649 -0.24772 -0.67046 0.30957 -0.05296 0.00164 -0.25349 0.03156 -0.05358 0.01065 0.05268 0.01377 -0.00166 -0.03241 0.00007 -0.03041 0.01713 0.01787 -0.01326 0.00013 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13226 0.85951 0.93827 0.91830 1.07999 1.35264 1.03944 0.29785 0.53186 0.30385 1.13228 0.85952 0.94159 0.90546 1.24294 0.97595 1.24915 0.46611 0.19774 0.45909 1.17428 0.81402 0.72357 0.58102 0.86584 0.87009 0.90733 0.00390 0.00348 0.13503 1.17442 0.81393 0.74722 0.43829 0.91783 0.89642 0.71574 0.11838 -0.05262 -0.08398 1.17423 0.81409 0.72167 0.64724 0.86850 0.88727 0.93493 0.08166 0.18486 0.22902 1.17419 0.81414 0.72302 0.65049 0.88469 0.89114 0.92898 0.08083 0.13334 0.21570 1.17435 0.81395 0.73873 0.58643 0.85614 0.83699 0.88907 0.09021 0.11147 0.13013 1.17439 0.81402 0.75588 0.34560 0.90528 0.89858 0.77854 -0.13579 -0.17953 0.17753 1.17439 0.81401 0.74524 0.55742 0.90198 0.93185 0.77444 0.13422 0.15627 0.25433 1.17421 0.81420 0.72590 0.69884 0.91381 0.89657 0.92251 0.22427 0.17035 0.25691 1.17421 0.81420 0.72604 0.69809 0.90325 0.90234 0.92702 0.20466 0.16997 0.27081 1.17416 0.81429 0.72550 0.72395 0.88513 0.93483 0.92894 0.16094 0.23987 0.24044 0.52019 0.24391 0.52341 0.28026 0.51012 0.21309 0.51176 0.22301 0.51987 0.26643 0.52502 0.28298 0.52220 0.26194 0.51566 0.27837 0.51427 0.26596 0.51352 0.23829 0.51369 0.22751 0.51575 0.28260 0.51454 0.26681 0.49848 0.16442 0.51043 0.23628 0.51532 0.26513 0.51416 0.27318 0.50044 0.16063 3.0147 0.4588 -2.1200 3.7139 -71.5385 -68.8888 -76.8292 2.2684 3.3580 -2.3839 0.8803 3.5301 -4.4104 2.2684 3.3580 -2.3839 39.1309 14.9543 2.9012 -10.1937 -6.5896 7.6671 0.0070 0.7514 2.1311 7.1094 -2238.0570 -616.6828 -246.0533 47.6010 81.5173 -33.3663 -0.6839 14.5337 4.4134 -511.2035 -419.9295 -165.2479 -4.6100 8.5824 -3.4886 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209464 0.000000 2.420864 3.856202 0.000000 1.491337 5.084598 1.560743 0.000000 2.907003 2.492130 1.549056 2.593631 0.000000 2.971320 4.266091 1.552864 2.587148 2.517541 0.000000 4.362359 1.484885 2.548520 3.948722 1.540788 3.002310 0.000000 4.793230 2.419411 2.940523 4.456463 2.547157 2.557923 1.522195 0.000000 4.244461 3.600341 2.559604 3.935793 2.836379 1.517871 2.499550 1.361028 0.000000 2.475427 5.433192 2.579337 1.547157 3.101568 3.963353 4.456426 5.354880 5.134874 0.000000 2.475475 6.398941 2.572083 1.547772 3.961238 3.010152 5.119456 5.316709 4.489964 2.530725 0.000000 6.262005 2.814771 4.443814 5.968884 3.917010 3.959176 2.585904 1.513880 2.528504 6.813748 6.793077 0.000000 3.374201 4.156259 1.112360 2.155972 2.172927 2.172632 2.730713 3.156519 2.911779 2.763100 2.809018 4.542000 0.000000 3.196646 2.792174 2.205782 2.795279 1.107961 3.497886 2.168252 3.486686 3.907248 2.703090 4.267554 4.736877 2.568641 0.000000 2.607214 2.655181 2.176731 2.890155 1.104812 2.720459 2.169405 2.872516 3.039742 3.560614 4.275107 4.157730 3.083784 1.785129 0.000000 2.519226 4.659740 2.176974 2.710343 2.905612 1.109600 3.624878 3.200296 2.163866 4.193770 3.131099 4.532961 3.069759 3.868453 2.680288 0.000000 3.533395 5.247993 2.199049 2.922626 3.475863 1.108020 3.895535 3.326726 2.144941 4.310988 2.757801 4.596340 2.432441 4.355467 3.789205 1.775264 0.000000 4.974560 2.118827 2.878745 4.254358 2.179982 3.547130 1.117181 2.159058 3.103226 4.522692 5.320609 2.970467 2.613013 2.443532 3.084011 4.367607 4.232413 0.000000 5.045959 4.456799 3.545035 4.808888 3.927181 2.233710 3.497724 2.119235 1.100074 6.105504 5.123975 2.728891 3.835966 5.005346 4.029763 2.666657 2.475178 4.046116 0.000000 2.806271 6.474462 3.538373 2.194724 4.132852 4.772233 5.538830 6.390766 6.063796 1.107079 2.703892 7.869314 3.751131 3.725668 4.444276 4.853033 5.004444 5.629693 6.979889 0.000000 3.443505 5.585271 2.813842 2.204054 3.419337 4.250165 4.511992 5.436957 5.300633 1.105927 2.864433 6.829557 2.539419 2.961444 4.143292 4.728071 4.459118 4.305784 6.264636 1.785649 0.000000 2.668007 4.898015 2.884336 2.199362 2.814635 4.331141 4.183487 5.297827 5.310563 1.102495 3.494934 6.689262 3.202665 2.121475 3.167657 4.498709 4.905136 4.317801 6.351943 1.784341 1.793169 0.000000 2.675230 6.591169 2.859042 2.197606 4.272936 2.692343 5.314227 5.213345 4.169710 3.494980 1.102316 6.634217 3.252344 4.811418 4.426219 2.611713 2.259170 5.651019 4.609085 3.699103 3.894390 4.346425 0.000000 2.795910 7.264699 3.534102 2.195166 4.780202 4.051734 6.060177 6.358798 5.552151 2.713007 1.107372 7.850767 3.789959 4.926875 5.002666 4.008814 3.818431 6.262489 6.178676 2.414319 3.149002 3.698631 1.787072 0.000000 3.444902 6.615829 2.816104 2.204877 4.285959 3.305616 5.233059 5.410818 4.635833 2.854908 1.105897 6.822695 2.602874 4.547200 4.830990 3.738861 2.833179 5.214744 5.237493 3.119606 2.748163 3.892120 1.792076 1.786249 0.000000 0.991145 6.125369 3.295879 2.034606 3.825691 3.853291 5.316377 5.782060 5.192249 2.654650 2.629792 7.252611 4.139609 3.953613 3.520896 3.343236 4.262294 5.880237 5.945480 2.572061 3.696963 2.918528 2.894155 2.534990 3.674550 0.000000 6.542854 2.503710 4.989619 6.444172 4.164093 4.601407 2.861985 2.163369 3.255280 7.221924 7.424645 1.104228 5.234016 4.902180 4.201549 4.996358 5.384023 3.413553 3.503066 8.269111 7.336189 6.942378 7.283803 8.435285 7.568092 7.523880 0.000000 6.735075 3.864280 4.986161 6.480052 4.706744 4.178318 3.530996 2.174191 2.660652 7.487316 7.116155 1.104246 5.098830 5.626729 4.868349 4.686184 4.643776 3.924884 2.392028 8.504389 7.521554 7.471024 6.800232 8.192976 7.135498 7.710783 1.799752 0.000000 6.904718 3.078530 4.861382 6.416669 4.340524 4.595174 2.859916 2.174599 3.259140 7.093393 7.226813 1.108398 4.719942 4.996151 4.793894 5.329068 5.131396 2.825453 3.507469 8.181943 6.944806 6.969431 7.180577 8.293362 7.107888 7.889601 1.770434 1.793835 0.000000 5.263983 0.991005 4.100669 5.133429 2.617197 4.808417 2.024133 3.280139 4.379593 5.205547 6.550345 3.771964 4.369471 2.505243 2.821025 5.177639 5.794119 2.401749 5.316044 6.210885 5.350280 4.516416 6.884393 7.322381 6.777977 6.102939 3.455404 4.838534 3.907225 0.000000 1.7293360 0.5403307 0.4616807 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5590 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.49D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.212848156009 -541.304988668910 -0.092140512902 -541.548671054673 -0.243682385763 -541.556661500129 -0.007990445456 -541.560328525529 -0.003667025399 -541.560397177501 -0.000068651972 -541.560402017098 -0.000004839598 -541.560556736393 -0.000154719295 -541.560556421391 0.000000315002 -541.560557023616 -0.000000602225 -541.560557060668 -0.000000037052 -541.560557062888 -0.000000002219 -541.560557062974 -0.000000000086 -541.560557062980 -0.000000000007 -541.560557062997 -0.000000000017 -541.560557063 15 5.395971329705e+02 -2.806747540285e+03 9.539305657288e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18605482e+00 1.80486637e-01 -8.34055650e-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 29 30 8 8 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 1 1 1 -0.016423284 0.002046494 0.031085121 -0.032636504 0.005735662 0.019692330 -0.005150906 0.002023393 0.011735260 0.008515082 -0.002303269 -0.024384015 -0.004028268 -0.005164125 -0.003890062 -0.006580204 -0.004708611 -0.002526508 0.017760395 -0.013402551 -0.001679125 -0.010430881 0.003888614 0.001856036 0.008666325 0.000169980 -0.000557896 0.007663792 0.005280060 -0.003391660 0.008030935 -0.005394613 -0.004835784 -0.000787330 0.001246553 0.002374796 0.002188341 -0.001353876 -0.006181092 0.004800020 0.006063456 -0.004815140 -0.001776785 -0.003916276 0.004385092 0.007743997 0.001881238 0.006128397 0.004817932 -0.006273576 -0.001583368 0.001651605 -0.000820932 -0.014540548 -0.004480458 -0.007013139 0.000238335 0.008333293 -0.001682428 -0.001112296 -0.001160326 0.001489345 -0.006448524 -0.006262108 0.002851057 0.001706695 -0.005681098 -0.003304874 0.001942060 0.007907124 0.003204206 -0.000978428 -0.000184927 -0.002553982 -0.006521368 0.014101839 0.002132119 0.006823141 -0.004762147 0.006107105 0.002193244 0.000404566 -0.006260842 0.000552664 -0.005402893 0.004513960 -0.005991032 0.003162873 0.015519850 -0.001276327 0.032636504 0.008344769 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.573558589244 -541.573576924547 -0.000018335303 -541.573576893752 0.000000030794 -541.573577075526 -0.000000181773 -541.573577088551 -0.000000013026 -541.573577092890 -0.000000004338 -541.573577092996 -0.000000000106 -541.573577093012 -0.000000000016 -541.573577093 8 5.387798606688e+02 -2.782347107780e+03 9.422743865852e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.753254 -18.746979 -9.960554 -9.941531 -9.902658 -9.892400 -9.889106 -9.888652 -9.885420 -9.883398 -9.883101 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0.942216 0.979194 0.996349 1.006796 1.037423 1.043385 1.046278 1.071850 1.079803 1.104141 1.119720 1.130069 1.140323 1.151154 1.181012 1.225754 1.255672 1.275581 1.281768 1.310350 1.339794 1.374618 1.436042 1.532605 1.710381 1.734443 22.407800 22.520636 22.604252 22.620553 22.639313 22.651368 22.666997 22.691100 22.701469 22.761105 41.523873 41.532915 29.118354 29.118525 15.961997 15.959417 15.958038 15.955981 15.955509 15.955552 15.956704 15.955629 15.955927 15.956086 2.483023 2.514450 1.458100 1.550887 1.441262 1.505459 1.380027 1.443737 1.487956 1.506707 1.484219 1.148715 1.515986 1.220605 1.324313 1.195550 1.140117 1.096675 1.209955 1.251769 1.056456 1.182792 1.118402 1.126558 1.241504 1.345660 1.415698 1.452422 1.309964 1.983774 1.609235 1.701923 2.204819 2.108226 1.365266 1.439050 1.358607 1.457974 1.319962 1.593170 1.231485 1.530452 1.104377 1.197669 1.246610 0.918914 1.243373 1.099586 1.217786 1.209060 1.258538 1.257810 1.227206 1.385759 1.257820 1.060874 1.276028 1.284424 1.297351 1.303794 1.487842 1.644464 1.407063 1.494476 1.645698 1.530421 1.429675 1.663225 1.385333 1.622256 1.320769 1.592828 2.018349 1.410356 1.992488 1.996375 2.275433 1.554803 2.064440 2.111440 1.842519 2.012646 1.669996 2.116050 2.301147 1.925270 2.071235 2.741386 2.011985 1.945326 2.105135 2.278807 2.525227 2.310518 2.152178 2.482844 2.467600 2.319236 2.722015 2.153721 2.550869 3.006072 3.076612 3.001920 3.064099 3.099637 3.113703 2.904530 2.663775 3.101561 2.881414 2.743209 2.753144 2.891919 2.916006 2.666417 2.638477 2.603821 2.634980 2.665686 2.594619 2.755861 2.709930 2.683781 2.799227 2.704752 2.895966 2.985556 3.033740 3.253073 4.966658 4.684344 57.413795 57.412890 57.405702 57.409082 57.398491 57.388006 57.394297 57.387843 57.384716 57.388485 105.849111 105.848753 5.387798606688D+02 PT1342.700S Fri May 5 06:41:35 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O 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 H 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0.38401 0.39991 0.40511 0.41301 0.43491 0.44734 0.46063 0.47655 0.49297 0.50490 0.51621 0.53133 0.53773 0.54547 0.58218 0.60385 0.62864 0.65518 0.69866 0.71238 0.73772 0.74828 0.81679 0.82253 0.83573 0.86386 0.90243 0.91048 0.93154 0.93812 0.94222 0.97919 0.99635 1.00680 1.03742 1.04339 1.04628 1.07185 1.07980 1.10414 1.11972 1.13007 1.14032 1.15115 1.18101 1.22575 1.25567 1.27558 1.28177 1.31035 1.33979 1.37462 1.43604 1.53260 1.71038 1.73444 22.40780 22.52064 22.60425 22.62055 22.63931 22.65137 22.66700 22.69110 22.70147 22.76110 41.52387 41.53292 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 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 -18.75325 -18.74698 -9.96055 -9.94153 -9.90266 -9.89240 -9.88911 -9.88865 -9.88542 -9.88340 -9.88310 -9.86986 -0.92097 -0.91301 -0.75354 -0.71366 -0.67230 -0.65602 -0.62464 -0.60279 -0.54849 -0.54538 -0.50250 -0.45908 -0.44097 -0.42803 -0.41204 -0.39625 -0.38561 -0.37629 -0.36394 -0.36133 -0.35073 -0.34616 -0.33967 -0.32300 -0.32179 -0.31388 -0.30829 -0.29777 -0.28154 -0.27426 -0.26738 -0.24922 -0.21659 -0.21012 -0.18925 -0.00466 0.03996 0.05814 0.08415 0.09896 0.10448 0.10752 0.11214 0.12143 0.13150 0.13435 0.14780 0.14935 0.15488 0.15780 0.16895 0.17038 0.17601 0.18045 0.18628 0.18647 0.20104 0.20342 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13237 0.85944 0.94281 0.93607 1.07135 1.34783 1.01131 0.31425 0.54451 0.31645 1.13238 0.85944 0.94618 0.92353 1.18073 0.97245 1.27540 0.45651 0.22019 0.49142 1.17434 0.81404 0.72257 0.59360 0.84976 0.86070 0.90051 0.00047 0.00090 0.13262 1.17456 0.81392 0.74504 0.48554 0.90017 0.88489 0.68872 0.11013 -0.03379 -0.05748 1.17427 0.81413 0.72142 0.65574 0.85936 0.88316 0.92931 0.08204 0.18785 0.20916 1.17425 0.81417 0.72160 0.66675 0.87442 0.88261 0.92257 0.08590 0.13499 0.21171 1.17445 0.81395 0.73768 0.60677 0.83380 0.82026 0.88811 0.07046 0.10748 0.13718 1.17444 0.81404 0.75707 0.36264 0.90065 0.89092 0.77038 -0.13483 -0.15963 0.17927 1.17442 0.81406 0.74385 0.56888 0.89040 0.92399 0.77587 0.11570 0.14716 0.26136 1.17425 0.81424 0.72454 0.70362 0.90904 0.89015 0.91278 0.22075 0.17281 0.23503 1.17425 0.81425 0.72434 0.70904 0.89770 0.89459 0.92018 0.20027 0.16967 0.25775 1.17420 0.81432 0.72384 0.73221 0.87343 0.93271 0.92367 0.15809 0.23733 0.24211 0.51523 0.27380 0.51695 0.29780 0.50751 0.23113 0.50631 0.24071 0.51510 0.27461 0.51507 0.29895 0.51624 0.27926 0.51074 0.28524 0.50920 0.27673 0.51047 0.24891 0.51102 0.23382 0.51064 0.28828 0.50928 0.27443 0.49058 0.17656 0.50538 0.23604 0.51152 0.27624 0.50853 0.27825 0.49131 0.17502 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 O O 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 H H H -0.476389 -0.458220 -0.049510 0.288306 -0.516440 -0.488975 -0.190144 0.445049 -0.415693 -0.757202 -0.762024 -0.811910 0.210970 0.185251 0.261364 0.252979 0.210287 0.185987 0.204505 0.204023 0.214069 0.240614 0.255158 0.201080 0.216292 0.332862 0.258580 0.212240 0.213222 0.333670 0.00000 1.30522654e+00 1.53863925e-01 -7.56130272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3176 0.3911 -1.9219 3.8539 -71.7309 -69.3024 -76.6757 1.9263 2.4612 -1.7864 0.8387 3.2673 -4.1061 1.9263 2.4612 -1.7864 46.3634 15.1115 4.9409 -9.8868 -7.7495 8.7728 1.7861 1.0238 3.8056 5.1260 -2336.8012 -619.5465 -251.4451 55.3259 82.7638 -32.8262 4.1553 19.9489 6.3614 -530.7687 -434.2524 -167.7598 -0.2862 4.3397 -3.9354 0 -541.5735771 7.418E-9 2.99E-5 0.6235821,2.4291709,-3.0527531,1.432133,1.8298483,-1.3281391 C01 [X(C10H18O2)] 1.3052265 0.1538639 -0.7561303 @ -0.000006266 -0.000002485 -0.000071180 -0.000051736 0.000058181 0.000026611 -0.000120185 -0.000003680 -0.000030909 0.000066961 0.000014533 0.000099439 -0.000008013 0.000020507 -0.000011633 -0.000033203 -0.000045100 -0.000019507 0.000090163 -0.000036677 -0.000030860 0.000004100 -0.000047950 0.000015226 0.000027552 0.000026799 -0.000011893 0.000049462 0.000049770 0.000001746 0.000040239 -0.000042492 0.000022588 -0.000010785 -0.000017717 0.000001970 0.000020870 -0.000003464 -0.000007401 0.000004101 -0.000017418 0.000002679 -0.000003367 -0.000015957 0.000008133 0.000013756 0.000026178 0.000005018 -0.000010751 0.000008913 0.000018787 -0.000017092 -0.000003957 0.000017062 -0.000015513 0.000001244 -0.000023449 -0.000015664 -0.000029208 -0.000002743 -0.000011849 -0.000005703 0.000002634 -0.000013003 -0.000025102 0.000004602 -0.000012538 0.000008479 -0.000015691 -0.000021340 0.000002683 -0.000000086 -0.000015403 0.000015032 -0.000004656 0.000008842 -0.000012006 0.000014047 0.000014816 0.000015461 -0.000008910 0.000004882 0.000015389 -0.000009696 -0.000001901 0.000019969 -0.000003431 0.000022865 0.000025778 0.000011502 152.1058 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000036089 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20354.inp" -scrdir="/scratch/" chk=000036089-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000036089 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 16 16 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 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000211 0.000040 0.010866 0.002079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.085946e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.7193250088 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.209464 0.000000 2.420864 3.856201 0.000000 1.491336 5.084599 1.560744 0.000000 2.907003 2.492130 1.549056 2.593632 0.000000 2.971320 4.266091 1.552865 2.587149 2.517541 0.000000 4.362359 1.484884 2.548520 3.948723 1.540788 3.002310 0.000000 4.793230 2.419411 2.940523 4.456464 2.547157 2.557923 1.522194 0.000000 4.244460 3.600341 2.559604 3.935792 2.836378 1.517871 2.499549 1.361028 0.000000 2.475427 5.433192 2.579337 1.547157 3.101568 3.963354 4.456427 5.354881 5.134873 0.000000 2.475475 6.398941 2.572083 1.547772 3.961238 3.010152 5.119456 5.316709 4.489964 2.530725 0.000000 6.262004 2.814770 4.443814 5.968884 3.917009 3.959176 2.585903 1.513879 2.528504 6.813747 6.793077 0.000000 3.374200 4.156259 1.112361 2.155972 2.172926 2.172633 2.730713 3.156520 2.911779 2.763100 2.809018 4.542000 0.000000 3.196646 2.792174 2.205781 2.795279 1.107961 3.497886 2.168252 3.486686 3.907247 2.703090 4.267554 4.736876 2.568641 0.000000 2.607214 2.655180 2.176730 2.890156 1.104812 2.720459 2.169405 2.872516 3.039742 3.560614 4.275107 4.157730 3.083784 1.785129 0.000000 2.519226 4.659740 2.176974 2.710342 2.905611 1.109600 3.624877 3.200296 2.163866 4.193769 3.131099 4.532962 3.069759 3.868453 2.680288 0.000000 3.533395 5.247993 2.199049 2.922626 3.475862 1.108020 3.895534 3.326726 2.144940 4.310988 2.757801 4.596340 2.432441 4.355467 3.789205 1.775264 0.000000 4.974559 2.118826 2.878745 4.254358 2.179981 3.547130 1.117181 2.159058 3.103226 4.522692 5.320609 2.970467 2.613013 2.443531 3.084010 4.367607 4.232413 0.000000 5.045959 4.456799 3.545036 4.808889 3.927181 2.233711 3.497723 2.119234 1.100075 6.105505 5.123975 2.728891 3.835966 5.005346 4.029763 2.666658 2.475178 4.046116 0.000000 2.806270 6.474462 3.538373 2.194723 4.132852 4.772233 5.538830 6.390767 6.063796 1.107079 2.703892 7.869313 3.751130 3.725668 4.444276 4.853032 5.004443 5.629692 6.979889 0.000000 3.443504 5.585271 2.813842 2.204054 3.419337 4.250165 4.511992 5.436958 5.300632 1.105927 2.864432 6.829557 2.539419 2.961444 4.143292 4.728071 4.459118 4.305784 6.264636 1.785649 0.000000 2.668007 4.898014 2.884336 2.199362 2.814635 4.331141 4.183487 5.297827 5.310562 1.102495 3.494934 6.689262 3.202665 2.121475 3.167657 4.498709 4.905136 4.317800 6.351943 1.784341 1.793170 0.000000 2.675229 6.591169 2.859042 2.197605 4.272936 2.692344 5.314228 5.213345 4.169710 3.494979 1.102316 6.634217 3.252345 4.811418 4.426220 2.611714 2.259171 5.651019 4.609086 3.699103 3.894389 4.346425 0.000000 2.795910 7.264699 3.534102 2.195165 4.780202 4.051734 6.060177 6.358799 5.552150 2.713007 1.107372 7.850767 3.789959 4.926876 5.002666 4.008813 3.818431 6.262489 6.178677 2.414319 3.149002 3.698631 1.787071 0.000000 3.444902 6.615829 2.816105 2.204877 4.285959 3.305617 5.233059 5.410819 4.635833 2.854909 1.105896 6.822695 2.602875 4.547200 4.830990 3.738861 2.833179 5.214745 5.237494 3.119605 2.748164 3.892120 1.792075 1.786249 0.000000 0.991145 6.125369 3.295879 2.034605 3.825691 3.853292 5.316377 5.782061 5.192248 2.654650 2.629792 7.252611 4.139609 3.953614 3.520897 3.343236 4.262294 5.880237 5.945481 2.572060 3.696963 2.918528 2.894155 2.534990 3.674550 0.000000 6.542854 2.503711 4.989619 6.444173 4.164093 4.601407 2.861985 2.163369 3.255280 7.221924 7.424645 1.104228 5.234016 4.902180 4.201549 4.996358 5.384023 3.413554 3.503066 8.269111 7.336189 6.942378 7.283804 8.435285 7.568093 7.523880 0.000000 6.735074 3.864281 4.986161 6.480053 4.706744 4.178318 3.530996 2.174190 2.660652 7.487316 7.116154 1.104247 5.098830 5.626729 4.868349 4.686185 4.643775 3.924885 2.392028 8.504389 7.521554 7.471025 6.800233 8.192976 7.135499 7.710784 1.799752 0.000000 6.904718 3.078530 4.861382 6.416670 4.340524 4.595174 2.859916 2.174599 3.259141 7.093393 7.226812 1.108399 4.719942 4.996150 4.793894 5.329069 5.131395 2.825454 3.507469 8.181943 6.944806 6.969431 7.180577 8.293362 7.107888 7.889601 1.770435 1.793835 0.000000 5.263983 0.991006 4.100669 5.133430 2.617197 4.808417 2.024133 3.280139 4.379593 5.205547 6.550345 3.771963 4.369470 2.505243 2.821025 5.177639 5.794119 2.401748 5.316044 6.210885 5.350280 4.516416 6.884394 7.322381 6.777978 6.102939 3.455404 4.838534 3.907225 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:12,10,11,9,6,5,8,3,7,4,2,1/E:(2,3)/CRV:4.3,7.3/rA:30OOCCCCCC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s2s5;s7;s6s8;s4;s4;s8;s3;s5;s5;s6;s6;s7;s9;s10;s10;s10;s11;s11;s11;s1;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7293363 0.5403307 0.4616808 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= 5886 NPrTT= 29226 LenC2= 5590 LenP2D= 19190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.49D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.246260372661 -541.325595481342 -0.079335108681 -541.557134758316 -0.231539276974 -541.569114869777 -0.011980111462 -541.573405818092 -0.004290948315 -541.573480422156 -0.000074604064 -541.573485676523 -0.000005254367 -541.573487641414 -0.000001964891 -541.573566123519 -0.000078482105 -541.573566346674 -0.000000223155 -541.573566332111 0.000000014563 -541.573566396293 -0.000000064182 -541.573566399948 -0.000000003655 -541.573566400232 -0.000000000283 -541.573566400264 -0.000000000032 -541.573566400274 -0.000000000010 -541.573566400 16 5.387799190938e+02 -2.782347267323e+03 9.422744568203e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931978. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.30D+02 5.24D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.54D+01 1.79D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 4.70D-02 2.24D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.62D-06 2.89D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 4.34D-10 3.35D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.02D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.809 -4.924 113.324 0.757 -2.424 88.016 197.266 -23.088 191.593 4.331 -6.964 156.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1246.900S Fri May 5 06:47:20 2017 -18.75325 -18.74698 -9.96055 -9.94153 -9.90266 -9.89240 -9.88911 -9.88865 -9.88542 -9.88340 -9.88310 -9.86986 -0.92097 -0.91301 -0.75354 -0.71366 -0.67230 -0.65602 -0.62464 -0.60279 -0.54849 -0.54538 -0.50250 -0.45908 -0.44097 -0.42803 -0.41204 -0.39624 -0.38561 -0.37629 -0.36394 -0.36133 -0.35073 -0.34616 -0.33967 -0.32300 -0.32179 -0.31388 -0.30829 -0.29777 -0.28154 -0.27426 -0.26738 -0.24922 -0.21659 -0.21012 -0.18925 -0.00466 0.03996 0.05814 0.08415 0.09896 0.10448 0.10752 0.11214 0.12143 0.13150 0.13435 0.14780 0.14935 0.15488 0.15780 0.16895 0.17038 0.17601 0.18045 0.18628 0.18647 0.20104 0.20342 0.21346 0.22467 0.23545 0.24332 0.25530 0.26206 0.27492 0.27655 0.28434 0.29177 0.30458 0.31845 0.32692 0.33809 0.35279 0.37058 0.37486 0.38310 0.38401 0.39991 0.40511 0.41301 0.43491 0.44734 0.46063 0.47655 0.49298 0.50490 0.51622 0.53134 0.53773 0.54547 0.58219 0.60385 0.62864 0.65519 0.69866 0.71239 0.73773 0.74828 0.81679 0.82253 0.83574 0.86386 0.90243 0.91048 0.93154 0.93813 0.94222 0.97920 0.99635 1.00680 1.03742 1.04338 1.04628 1.07185 1.07981 1.10414 1.11972 1.13007 1.14032 1.15115 1.18101 1.22575 1.25567 1.27558 1.28177 1.31035 1.33979 1.37462 1.43604 1.53261 1.71038 1.73444 22.40780 22.52064 22.60425 22.62055 22.63931 22.65137 22.66700 22.69110 22.70147 22.76111 41.52387 41.53292 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 O O 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 H H H -0.476396 -0.458222 -0.049447 0.288314 -0.516430 -0.488990 -0.190150 0.445062 -0.415676 -0.757225 -0.762015 -0.811924 0.210938 0.185252 0.261360 0.252976 0.210284 0.185977 0.204501 0.204025 0.214074 0.240618 0.255152 0.201079 0.216285 0.332861 0.258581 0.212241 0.213224 0.333672 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.143535 -0.124550 0.161491 0.288314 -0.069818 -0.025730 -0.004174 0.445062 -0.211175 -0.098507 -0.089499 -0.127878 0.00000 1.30304894e+00 1.82175939e-01 -7.53540017e-01 1.37809296e+02 -4.92400635e+00 1.13323543e+02 7.56975718e-01 -2.42433245e+00 8.80164389e+01 -2.3841 0.0002 0.0004 0.0009 7.9647 15.2591 48.4318 73.3680 118.3076 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 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 48.3347 73.3373 118.3016 160.3693 162.7345 214.7471 229.2571 245.1080 259.5115 275.0664 278.5947 284.9166 305.8340 318.9564 341.5423 371.8330 393.3670 458.8631 472.3639 492.3061 540.1669 596.2155 635.8489 746.4370 765.5495 812.9172 855.1022 903.7875 912.6222 921.6313 935.8518 956.3182 984.6508 992.2538 1032.2280 1049.3733 1058.8410 1085.5997 1104.7666 1129.5530 1147.3197 1151.9146 1165.4609 1196.5719 1218.3767 1235.7699 1270.5901 1295.1381 1307.0074 1315.8055 1328.2990 1332.8684 1359.4269 1376.0847 1392.7697 1393.7178 1406.9844 1451.8239 1455.9519 1462.6802 1470.0090 1472.7856 1474.8828 1479.8678 1491.4480 1695.7793 2887.5981 2951.7544 2965.2091 2968.4258 2973.3036 2978.1487 2990.4372 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2.0323 1.3546 1.3040 1.1487 1.3197 1.5053 1.3735 1.7058 1.4594 2.0559 1.3640 1.3846 1.4583 2.1837 1.3012 1.3287 1.3499 1.3654 1.3658 1.3649 1.3842 1.3908 11.8898 5.3154 5.5557 5.4861 5.3945 5.4045 5.4247 5.5977 5.8919 5.9940 6.0506 6.0786 6.0844 6.1751 6.1533 6.2002 6.2154 7.9326 7.9489 0.3381 0.9631 0.6502 0.3166 1.6497 2.0410 3.5847 2.1540 143.6086 122.0561 2.6199 1.7569 6.6484 6.7565 6.4566 0.7956 3.3046 2.5497 4.6812 6.6082 4.8598 3.1979 1.3961 2.7959 22.9567 11.7462 13.1068 7.7089 1.9463 15.9936 14.7225 1.9453 68.4728 25.3580 14.9603 15.1070 15.9600 16.2535 65.4597 1.9063 2.4704 3.5704 60.2703 9.5177 24.0656 9.3645 11.4196 1.5253 5.4080 1.7221 50.4878 1.0340 3.0261 32.2401 15.8984 15.8424 4.6392 12.4841 5.2413 3.3390 1.3543 6.5554 16.2662 9.2927 21.5657 0.4398 61.6203 19.8774 27.3082 46.4318 14.1439 36.9159 46.7500 29.7088 24.8662 2.1813 37.5810 64.0759 12.4191 47.6117 24.8386 26.4572 4.4649 3.8391 8 8 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 1 1 1 0.01 0.19 -0.03 0.00 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