Gaussian 09 GINC-KIMIK2031 CBGUSER 000114323 EM64L-G09RevD.01 22-Aug-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 343.7227999999997 0 1 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32215.inp" -scrdir="/scratch/" chk=000114323.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 000114323 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 35 32 16 16 14 14 12 12 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 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 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 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 20 21 21 21 22 22 22 23 24 24 24 20 12 13 14 24 19 45 7 9 10 11 21 22 8 25 26 11 27 28 12 14 13 15 29 30 16 17 18 20 31 19 32 23 33 19 34 23 35 36 37 38 39 40 41 42 43 44 1.7214 1.7818 1.7817 1.3681 1.4236 1.36 0.9726 1.4686 1.4179 1.418 1.4436 1.4692 1.4691 1.5299 1.0963 1.0793 1.5271 1.0937 1.0963 1.409 1.4121 1.409 1.4121 1.0985 1.0965 1.4061 1.4063 1.3976 1.3976 1.0872 1.3909 1.0888 1.3908 1.0882 1.3865 1.0876 1.3865 1.0937 1.0961 1.0969 1.0958 1.0958 1.0957 1.0866 1.0944 1.0949 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 14 19 7 7 9 11 11 21 5 5 5 8 8 25 7 7 7 11 11 27 5 5 12 5 5 13 6 6 6 8 8 29 2 2 9 2 2 10 3 3 9 10 10 20 12 12 19 13 13 23 14 14 19 4 4 16 1 1 15 6 6 6 35 35 36 6 6 6 38 38 39 17 17 20 3 3 3 42 42 43 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 13 24 45 9 10 10 21 22 22 8 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 8 29 30 29 30 30 9 16 16 10 17 17 9 18 18 20 31 31 19 32 32 23 33 33 19 34 34 16 18 18 15 23 23 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 42 43 44 43 44 44 101.8266 116.8187 108.9524 117.4174 117.4031 125.1036 111.1443 111.1571 109.7076 110.2289 111.106 118.2077 111.3798 99.8225 105.5447 112.4729 112.4252 109.4011 106.9737 111.8219 103.3942 121.0237 121.9732 116.9819 121.0205 121.9729 116.9853 111.0 110.9642 110.5151 108.5716 109.7426 105.9029 122.4213 116.7693 120.7884 122.427 116.7655 120.7867 122.4705 115.4217 121.9813 121.9808 121.0452 116.9438 120.7441 120.48 118.7759 120.7393 120.8191 118.4416 119.9869 119.805 120.2036 120.2219 120.2716 119.5054 120.0221 119.9914 119.986 112.3795 112.2693 110.1642 109.1583 104.8465 107.6604 112.074 110.3876 110.5873 108.471 108.5702 106.5655 119.51 119.3856 121.1039 110.2615 111.2332 108.2726 109.8774 108.541 108.5834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 13 13 12 12 24 24 14 14 14 45 45 9 9 9 10 10 10 7 7 10 10 7 7 9 9 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 2 2 9 9 2 2 10 10 3 3 9 9 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 15 15 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 12 12 13 13 14 14 24 24 24 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 19 19 19 19 23 23 23 23 9 16 10 17 9 18 42 43 44 16 18 8 25 26 8 25 26 12 14 12 14 13 15 13 15 8 29 30 8 29 30 35 36 37 35 36 37 38 39 40 38 39 40 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 2 16 2 16 3 18 3 18 2 17 2 17 20 31 20 31 19 32 19 32 23 33 23 33 19 34 19 34 1 23 1 23 4 18 4 18 20 41 20 41 4 16 4 16 17 41 17 41 -18.5148 163.1395 18.5119 -163.1353 89.9979 -85.9863 70.2119 -51.9464 -171.1782 -179.9193 -0.286 121.3255 -114.7095 7.4993 -61.6791 62.2859 -175.5053 -162.3002 19.4288 20.9605 -157.3105 162.2959 -19.4346 -20.9645 157.3051 -60.4297 60.3947 177.5672 177.0651 -62.1105 55.062 70.5479 -52.9653 -172.9394 -166.1129 70.3739 -49.6002 62.2218 -58.8056 -176.4844 -61.1098 177.8627 60.184 -59.2506 61.5785 175.8477 176.9428 -62.228 52.0412 65.8514 -173.3194 -59.0502 -60.0953 177.6784 62.3569 175.9947 53.7684 -61.5531 63.4681 -58.7582 -174.0797 2.0684 -179.6511 -179.5775 -1.2969 3.6948 179.4184 -174.6426 1.081 -2.0619 179.6501 179.5853 1.2974 -179.4 -1.4615 -1.0641 176.8743 179.1238 -0.9236 0.7494 -179.298 -179.1416 0.8929 -0.7601 179.2744 175.716 -3.5147 -0.2898 -179.5205 -179.9996 0.2656 1.9816 -177.7532 179.7237 0.0876 -0.2297 -179.8659 -0.0838 -179.8428 179.8825 0.1235 -179.9511 -0.3151 -0.7235 178.9125 -179.4064 0.3484 0.3285 -179.9168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16478 LenP2D= 50842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.77D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00336 0.00438 0.00594 0.00741 0.00898 0.01094 0.01283 0.01524 0.01565 0.01732 0.01802 0.01889 0.01908 0.01942 0.02037 0.02060 0.02103 0.02106 0.02180 0.02189 0.02201 0.02205 0.02217 0.02240 0.02251 0.02261 0.02370 0.02414 0.03784 0.03858 0.04373 0.04776 0.04960 0.05619 0.05706 0.07014 0.07040 0.07415 0.07496 0.08396 0.09427 0.09540 0.10191 0.10766 0.12124 0.12556 0.12985 0.15616 0.15819 0.15964 0.15981 0.15985 0.15999 0.16000 0.16000 0.16006 0.16010 0.16014 0.16026 0.16121 0.16178 0.16260 0.17704 0.18544 0.21393 0.21918 0.22228 0.22696 0.22835 0.23465 0.23535 0.23574 0.24109 0.24450 0.24747 0.24905 0.24990 0.25360 0.25686 0.26800 0.27308 0.27627 0.30295 0.30882 0.31889 0.33470 0.33967 0.34028 0.34089 0.34125 0.34139 0.34147 0.34156 0.34214 0.34242 0.34313 0.34385 0.34420 0.34450 0.34768 0.34950 0.35024 0.35092 0.35216 0.35216 0.35710 0.35895 0.36187 0.37339 0.39442 0.40067 0.41212 0.41301 0.41470 0.41640 0.43118 0.43990 0.44596 0.45439 0.45666 0.46169 0.46681 0.47366 0.48189 0.49882 0.52620 0.52878 0.63704 RFO step: Lambda=-3.79493140D-08. 1 2 0.00118775 0.00000064 0.00000044 0.00000025 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 R40 R41 R42 R43 R44 R45 R46 R47 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.45560 3.47297 3.47205 2.67697 2.79522 2.65803 1.86888 2.81642 2.70499 2.68092 2.80265 2.78868 2.79163 2.91992 2.09606 2.07797 2.92039 2.09242 2.09371 2.68580 2.69975 2.69270 2.68795 2.11719 2.09029 2.65653 2.66085 2.66628 2.65504 2.06487 2.66932 2.06528 2.67464 2.06886 2.66782 2.07118 2.65835 2.08621 2.11798 2.08787 2.11634 2.08678 2.08863 2.06475 2.09153 2.08976 2.07958 1.71066 1.99009 1.93415 2.09937 2.09270 2.09086 1.97523 1.96902 1.95536 1.95924 1.93595 1.87357 1.92451 1.89412 1.87321 1.96033 1.93313 1.88122 1.89969 1.92909 1.85774 2.11908 2.12950 2.03438 2.10364 2.11567 2.06387 1.96751 1.94900 1.88360 1.90376 1.89265 1.86352 2.06676 2.07352 2.14240 2.07599 2.08799 2.11418 2.12761 2.03664 2.11834 2.08418 2.10215 2.09686 2.07523 2.12033 2.08758 2.10493 2.08863 2.08914 2.09091 2.05941 2.13245 2.03717 2.14757 2.09801 2.06396 2.07612 2.14303 1.92836 1.97214 1.91373 1.88231 1.87862 1.88581 1.98166 1.91300 1.91214 1.88756 1.88205 1.88483 2.05482 2.11360 2.11468 1.92090 1.94495 1.84258 1.90959 1.92035 1.92472 -0.56221 2.61293 0.65694 -2.59097 1.19496 -1.98332 1.12326 -0.99847 -3.08820 -3.13640 -0.02654 2.05844 -2.06302 -0.02157 -1.05891 1.10281 -3.13893 -2.39791 0.76734 0.71947 -2.39847 2.50502 -0.64164 -0.61246 2.52407 -1.31884 0.83164 2.87463 2.72124 -1.41147 0.63152 0.99601 -1.11461 3.06386 -3.03704 1.13552 -0.96919 1.12506 -0.98776 -3.05299 -1.12833 3.04203 0.97680 -1.13269 0.99554 3.02135 2.98241 -1.17255 0.85326 0.93524 3.06347 -1.19390 -1.04395 3.06378 1.04053 3.09209 0.91663 -1.10662 1.05773 -1.11772 -3.14097 -0.02088 3.08575 3.09829 -0.07826 0.06352 -3.03969 -3.05551 0.12447 -0.16148 3.08809 2.98503 -0.04859 -3.12676 0.01467 0.00988 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0.00004 0.00004 0.00001 0.00002 -0.00004 -0.00003 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00013 0.00014 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00020 -0.00007 0.00002 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00004 0.00001 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00006 0.00002 0.00004 0.00002 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00011 0.00003 -0.00017 0.00015 0.00000 0.00004 -0.00001 0.00013 0.00010 -0.00006 -0.00005 -0.00009 0.00012 -0.00003 0.00012 0.00001 -0.00001 -0.00007 -0.00005 0.00000 0.00008 -0.00013 0.00005 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00006 -0.00013 0.00008 -0.00006 0.00003 0.00001 -0.00004 0.00005 -0.00002 -0.00003 -0.00014 0.00016 -0.00002 0.00004 -0.00002 -0.00002 0.00002 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00003 -0.00001 -0.00003 0.00007 0.00001 -0.00008 -0.00004 0.00005 0.00004 -0.00006 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00007 -0.00005 -0.00004 -0.00004 0.00004 0.00002 0.00005 0.00004 -0.00012 -0.00006 0.00078 0.00081 -0.00209 -0.00206 -0.00203 0.00015 0.00017 -0.00097 -0.00106 -0.00115 -0.00054 -0.00063 -0.00072 0.00021 0.00027 -0.00021 -0.00016 -0.00028 -0.00037 0.00015 0.00006 0.00046 0.00033 0.00031 0.00026 0.00013 0.00010 -0.00008 -0.00001 -0.00007 0.00005 0.00012 0.00006 -0.00040 -0.00041 -0.00045 -0.00055 -0.00056 -0.00061 0.00042 0.00042 0.00042 0.00049 0.00049 0.00049 0.00050 0.00050 0.00050 0.00054 0.00059 0.00069 0.00050 0.00055 0.00065 0.00058 0.00063 0.00073 0.00009 0.00011 0.00004 0.00005 -0.00005 -0.00008 0.00000 -0.00003 0.00005 -0.00001 0.00013 0.00007 0.00000 -0.00005 -0.00008 -0.00014 -0.00003 -0.00003 -0.00004 -0.00005 -0.00008 -0.00010 -0.00001 -0.00003 -0.00003 -0.00007 0.00000 -0.00005 -0.00001 0.00003 0.00004 0.00009 0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00005 0.00007 0.00007 0.00006 0.00003 0.00001 3.45540 3.47291 3.47207 2.67699 2.79526 2.65798 1.86889 2.81644 2.70498 2.68094 2.80259 2.78863 2.79162 2.91993 2.09604 2.07797 2.92038 2.09242 2.09376 2.68576 2.69974 2.69272 2.68792 2.11723 2.09030 2.65656 2.66086 2.66625 2.65507 2.06488 2.66933 2.06530 2.67462 2.06887 2.66787 2.07120 2.65839 2.08623 2.11799 2.08786 2.11637 2.08679 2.08863 2.06476 2.09154 2.08978 2.07958 1.71066 1.98998 1.93418 2.09921 2.09285 2.09087 1.97527 1.96901 1.95549 1.95934 1.93589 1.87353 1.92442 1.89424 1.87318 1.96045 1.93314 1.88121 1.89962 1.92904 1.85774 2.11915 2.12937 2.03444 2.10365 2.11564 2.06388 1.96754 1.94901 1.88366 1.90363 1.89273 1.86346 2.06678 2.07352 2.14236 2.07604 2.08797 2.11416 2.12747 2.03680 2.11832 2.08422 2.10212 2.09684 2.07525 2.12028 2.08761 2.10494 2.08863 2.08914 2.09092 2.05947 2.13237 2.03720 2.14757 2.09798 2.06402 2.07612 2.14296 1.92831 1.97218 1.91377 1.88225 1.87863 1.88582 1.98165 1.91303 1.91214 1.88755 1.88201 1.88485 2.05487 2.11360 2.11464 1.92097 1.94490 1.84254 1.90955 1.92038 1.92474 -0.56216 2.61297 0.65682 -2.59103 1.19574 -1.98250 1.12117 -1.00052 -3.09023 -3.13625 -0.02637 2.05747 -2.06407 -0.02272 -1.05946 1.10219 -3.13965 -2.39769 0.76761 0.71926 -2.39862 2.50474 -0.64201 -0.61231 2.52413 -1.31838 0.83197 2.87493 2.72150 -1.41134 0.63162 0.99593 -1.11462 3.06379 -3.03699 1.13564 -0.96913 1.12466 -0.98817 -3.05345 -1.12888 3.04148 0.97620 -1.13227 0.99596 3.02177 2.98290 -1.17206 0.85375 0.93575 3.06397 -1.19341 -1.04341 3.06437 1.04122 3.09259 0.91718 -1.10597 1.05831 -1.11710 -3.14025 -0.02079 3.08586 3.09833 -0.07821 0.06347 -3.03977 -3.05551 0.12444 -0.16143 3.08807 2.98516 -0.04852 -3.12675 0.01462 0.00980 -3.13201 3.08790 -0.04332 -0.01862 3.13334 -2.98073 0.12751 0.05222 -3.12273 3.10364 -0.00755 -0.07440 3.09759 -3.12917 0.02636 0.01264 -3.11502 -3.09898 0.07337 0.03244 -3.07840 -0.01586 3.11206 -3.12409 0.00383 -3.13673 -0.02792 -0.02686 3.08196 3.13217 0.00426 -0.02345 3.13183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000009 0.004731 0.001188 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.761861e-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 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 18 18 20 21 21 21 22 22 22 23 24 24 24 20 12 13 14 24 19 45 7 9 10 11 21 22 8 25 26 11 27 28 12 14 13 15 29 30 16 17 18 20 31 19 32 23 33 19 34 23 35 36 37 38 39 40 41 42 43 44 1.8286 1.8378 1.8373 1.4166 1.4792 1.4066 0.989 1.4904 1.4314 1.4187 1.4831 1.4757 1.4773 1.5452 1.1092 1.0996 1.5454 1.1073 1.1079 1.4213 1.4286 1.4249 1.4224 1.1204 1.1061 1.4058 1.4081 1.4109 1.405 1.0927 1.4125 1.0929 1.4154 1.0948 1.4117 1.096 1.4067 1.104 1.1208 1.1049 1.1199 1.1043 1.1053 1.0926 1.1068 1.1059 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 12 14 19 7 7 9 11 11 21 5 5 5 8 8 25 7 7 7 11 11 27 5 5 12 5 5 13 6 6 6 8 8 29 2 2 9 2 2 10 3 3 9 10 10 20 12 12 19 13 13 23 14 14 19 4 4 16 1 1 15 6 6 6 35 35 36 6 6 6 38 38 39 17 17 20 3 3 3 42 42 43 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 13 24 45 9 10 10 21 22 22 8 25 26 25 26 26 11 27 28 27 28 28 12 14 14 13 15 15 8 29 30 29 30 30 9 16 16 10 17 17 9 18 18 20 31 31 19 32 32 23 33 33 19 34 34 16 18 18 15 23 23 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 42 43 44 43 44 44 98.0135 114.0238 110.8186 120.2853 119.9026 119.7976 113.1724 112.8166 112.034 112.2562 110.9217 107.3479 110.2662 108.5252 107.3269 112.3184 110.7603 107.7857 108.8444 110.5286 106.4409 121.4142 122.0112 116.5617 120.5296 121.2188 118.251 112.7298 111.6694 107.9223 109.0771 108.4411 106.7716 118.4164 118.8038 122.7502 118.9452 119.633 121.1338 121.9028 116.6908 121.3722 119.4146 120.4441 120.1413 118.902 121.4859 119.6094 120.6038 119.6699 119.6989 119.8002 117.9956 122.1802 116.7211 123.0468 120.2071 118.256 118.9527 122.7866 110.4866 112.995 109.6489 107.8482 107.6371 108.0491 113.5406 109.607 109.5573 108.1492 107.8334 107.9929 117.7327 121.1003 121.1622 110.0594 111.4377 105.5719 109.4113 110.0277 110.2784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 13 13 12 12 24 24 14 14 14 45 45 9 9 9 10 10 10 7 7 10 10 7 7 9 9 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 14 14 5 5 12 12 5 5 15 15 5 5 13 13 2 2 9 9 2 2 10 10 3 3 9 9 10 10 31 31 12 12 32 32 13 13 33 33 14 14 34 34 1 1 15 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 12 12 13 13 14 14 24 24 24 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 19 19 19 19 23 23 23 9 16 10 17 9 18 42 43 44 16 18 8 25 26 8 25 26 12 14 12 14 13 15 13 15 8 29 30 8 29 30 35 36 37 35 36 37 38 39 40 38 39 40 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 2 16 2 16 3 18 3 18 2 17 2 17 20 31 20 31 19 32 19 32 23 33 23 33 19 34 19 34 1 23 1 23 4 18 4 18 20 41 20 41 4 16 4 16 17 41 17 -32.2125 149.7099 37.6401 -148.4516 68.4662 -113.6356 64.3582 -57.208 -176.9407 -179.7024 -1.5205 117.9401 -118.2021 -1.236 -60.6713 63.1865 -179.8475 -137.39 43.9651 41.2229 -137.422 143.5271 -36.763 -35.0911 144.6188 -75.5641 47.6493 164.704 155.9155 -80.8711 36.1836 57.0672 -63.8625 175.5465 -174.0096 65.0607 -55.5303 64.4613 -56.5946 -174.9237 -64.6484 174.2957 55.9667 -64.8984 57.0403 173.1106 170.8792 -67.1821 48.8882 53.5854 175.5241 -68.4056 -59.814 175.5414 59.6178 177.1636 52.519 -63.4046 60.6036 -64.0409 -179.9646 -1.1966 176.8005 177.5187 -4.4842 3.6394 -174.1612 -175.0676 7.1318 -9.2521 176.9343 171.0296 -2.7841 -179.15 0.8407 0.5663 -179.443 176.925 -2.4803 -1.0647 179.53 -170.779 7.3111 2.9927 -178.9173 177.8269 -0.4284 -4.2629 177.4818 -179.2874 1.5085 0.7219 -178.4822 -177.5595 4.204 1.8572 -176.3793 -0.9065 178.3091 -178.996 0.2196 -179.7216 -1.6008 -1.5418 176.5791 179.456 0.2409 -1.3452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.292713 0.000000 7.565504 5.237208 0.000000 10.463626 5.099876 4.718622 0.000000 5.177181 3.108925 2.898789 5.616265 0.000000 7.561047 5.392046 3.790383 6.484964 3.527711 0.000000 5.323498 4.534254 2.603981 6.430783 1.468588 2.971197 0.000000 5.230935 5.034855 3.888143 7.451511 2.459887 2.448693 1.529886 0.000000 6.463157 2.802169 2.437232 4.198446 1.417878 3.726883 2.466736 3.542386 0.000000 4.033229 2.802125 4.257096 6.530955 1.417952 4.527622 2.466610 2.992373 2.516595 0.000000 6.294549 4.786042 4.281271 7.048844 2.962019 1.443603 2.541391 1.527103 3.617473 3.576633 0.000000 6.957590 1.781775 3.681856 3.672805 2.460711 4.585865 3.756443 4.613016 1.409035 2.991018 4.407219 0.000000 4.513914 1.781687 5.190910 6.402778 2.460697 5.319187 3.756286 4.162792 2.990971 1.408988 4.370326 2.765934 0.000000 7.523665 4.081784 1.368115 3.655766 2.474831 3.818700 2.874921 4.095931 1.412095 3.772422 4.184916 2.405177 4.385685 0.000000 2.706250 4.081738 5.040917 7.856229 2.474891 5.230115 2.874692 3.135617 3.772393 1.412094 4.116581 4.385711 2.405179 4.862542 0.000000 8.321380 2.721906 4.133120 2.385020 3.748058 5.337942 4.898668 5.808161 2.447628 4.386169 5.453028 1.406125 4.066612 2.770067 5.768026 0.000000 3.986714 2.721927 6.524396 7.618371 3.748234 6.505417 4.898632 5.120267 4.386306 2.447731 5.396436 4.066769 1.406315 5.768187 2.770151 5.264232 0.000000 8.794425 4.571594 2.338052 2.381844 3.759181 4.702118 4.262839 5.407842 2.457168 4.950416 5.277978 2.792573 5.300673 1.397560 6.135020 2.399298 6.662658 0.000000 9.148750 4.035711 3.619331 1.359982 4.256295 5.391666 5.105116 6.143372 2.838471 5.199485 5.828779 2.431314 5.173902 2.410950 6.517755 1.390874 6.452370 1.386541 0.000000 1.721363 4.571563 6.402578 8.868701 3.759287 6.433342 4.262683 4.331881 4.950404 2.457202 5.196450 5.300700 2.792633 6.135022 1.397607 6.662486 2.399324 7.338804 7.567320 0.000000 8.085492 6.771898 4.259743 7.540261 4.523073 1.469158 3.540371 2.887310 4.858138 5.535337 2.402601 5.891943 6.515337 4.705406 5.978369 6.622205 7.653585 5.599278 6.497263 7.202809 0.000000 8.645212 5.659866 4.795910 6.440161 4.543751 1.469069 4.305400 3.763886 4.455609 5.455128 2.402713 4.955508 5.953434 4.552419 6.313906 5.461099 7.109527 5.106150 5.533248 7.413783 2.402547 0.000000 2.696610 4.035664 7.043094 8.765931 4.256382 6.991256 5.104954 5.193434 5.199488 2.838485 5.752886 5.173937 2.431393 6.517778 2.410978 6.452230 1.390842 7.567353 7.541022 1.386540 7.956560 7.765453 0.000000 7.518586 5.922731 1.423640 5.353135 3.546090 5.074462 3.238229 4.677654 3.270793 4.683784 5.396283 4.451063 5.671437 2.378228 5.231891 4.888231 6.885306 3.130001 4.353654 6.524734 5.387295 6.179638 7.254893 0.000000 4.904006 5.189163 2.929776 7.068084 2.125602 3.953393 1.096313 2.182961 3.168267 2.786276 3.496726 4.462590 4.173052 3.459815 2.752286 5.600177 5.158011 4.840011 5.757917 4.097849 4.267054 5.343839 5.132015 3.069346 0.000000 6.370296 5.106769 1.933711 6.107784 2.195456 2.545710 1.079296 2.017129 2.653394 3.435194 2.678431 4.017671 4.623069 2.532813 3.951250 4.932625 5.855669 3.827308 4.860978 5.341354 2.921346 3.902986 6.155728 2.813493 1.732334 0.000000 4.303470 5.001578 4.757624 8.120174 2.760690 3.363112 2.193934 1.093704 4.044709 2.736181 2.122122 4.948631 3.838764 4.846548 2.518903 6.258683 4.539967 6.177406 6.783767 3.505277 3.838395 4.520874 4.408204 5.405515 2.570951 2.971697 0.000000 5.633953 6.121666 4.244492 8.204232 3.402815 2.763832 2.157908 1.096261 4.432392 3.970095 2.185963 5.602957 5.207965 4.746156 3.875643 6.737755 6.105134 6.045413 6.928309 5.022073 2.603661 4.138712 6.030134 4.926354 2.464514 2.321176 1.718564 0.000000 6.483736 5.511725 5.340931 8.032127 3.939196 2.103706 3.476370 2.146493 4.674878 4.314653 1.098544 5.362015 5.019065 5.280339 4.650339 6.409772 5.857635 6.343545 6.844266 5.549863 2.672422 2.686372 6.094453 6.430850 4.310669 3.653820 2.390512 2.497933 0.000000 6.153175 3.806460 4.441706 6.538704 2.641079 2.096575 2.805615 2.159967 3.162639 3.071397 1.096452 3.652869 3.566163 4.006534 3.867003 4.731603 4.604213 5.012247 5.319364 4.844231 3.362011 2.623108 5.156800 5.569895 3.817054 3.129416 2.458631 3.082703 1.751883 0.000000 2.800728 4.978230 4.830326 8.249138 2.737221 5.137294 2.569686 2.824991 4.104428 2.181611 4.114125 4.988742 3.406287 4.953429 1.087182 6.336311 3.855696 6.305553 6.899231 2.124205 5.633149 6.383982 3.373509 4.900287 2.120431 3.593295 2.284368 3.298982 4.630340 4.151432 0.000000 8.866608 2.837031 5.221032 2.608909 4.629440 6.181031 5.869285 6.685283 3.434746 5.050849 6.230626 2.171577 4.448389 3.858782 6.433314 1.088778 5.465555 3.379210 2.139613 7.170088 7.525138 6.134480 6.758044 5.938011 6.577222 5.967815 7.046775 7.660296 7.111649 5.400230 7.114485 0.000000 4.832073 2.843050 7.327646 7.816242 4.632511 7.250083 5.871339 6.076831 5.055339 3.436597 6.181721 4.454009 2.174880 6.437888 3.858248 5.471573 1.088232 7.175392 6.763956 3.376378 8.480164 7.690217 2.135507 7.723213 6.192891 6.779303 5.518023 7.091107 6.601978 5.287844 4.943412 5.455754 0.000000 9.623429 5.659068 2.543135 2.629775 4.628948 5.174752 4.887146 6.041539 3.435252 5.890435 5.946634 3.880025 6.341863 2.155717 6.991910 3.388460 7.705663 1.087614 2.150045 8.243275 5.854164 5.565572 8.557540 3.160865 5.373605 4.267887 6.900804 6.533768 6.996365 5.826375 7.043254 4.278938 8.244576 0.000000 7.673317 6.953690 3.834026 7.709431 4.326064 2.139669 3.094033 2.649779 4.792218 5.361196 2.778311 5.998257 6.505956 4.550220 5.645096 6.796815 7.634268 5.566537 6.614098 6.916333 1.093706 3.364549 7.813995 4.754121 3.590724 2.412247 3.637196 2.104697 3.184930 3.775322 5.132642 7.775493 8.544397 5.764068 0.000000 8.178164 7.336793 5.294322 8.511156 5.198903 2.140214 4.211230 3.199883 5.694919 6.022321 2.642345 6.664435 6.973497 5.701156 6.317918 7.470410 7.989512 6.630220 7.457469 7.426371 1.096143 2.768298 8.192141 6.376154 4.884830 3.782962 3.940120 2.768497 2.441452 3.656018 5.958820 8.320273 8.807433 6.929599 1.784546 0.000000 9.129604 7.396228 4.464998 7.456519 5.265275 2.114893 4.342044 3.914758 5.357455 6.398032 3.351484 6.347944 7.330730 4.955410 6.942048 6.876604 8.536765 5.625365 6.558522 8.204887 1.096943 2.572012 8.925848 5.623138 5.054334 3.540554 4.906031 3.633310 3.639865 4.190061 6.601953 7.773966 9.326307 5.703439 1.736171 1.770416 0.000000 8.889127 6.320903 5.786583 7.473197 5.294543 2.137527 4.984339 4.138035 5.383727 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H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74381 1.22405 0.97433 1.00979 1.08687 0.92269 1.79026 1.80000 1.79883 0.22781 0.22743 0.22757 0.77048 0.88986 0.87447 0.67425 0.89553 0.87460 0.74102 1.22737 0.97777 1.00652 1.08037 0.85781 1.78939 1.80671 1.80107 0.21160 0.20939 0.21039 0.59361 0.80924 0.73593 0.25590 0.78477 0.64507 1.13215 0.85959 0.92692 0.90217 1.36627 1.15965 0.96770 0.48116 0.38236 0.13269 1.13222 0.85950 0.94633 0.88074 1.01171 1.23456 1.24156 0.21971 0.44557 0.44211 1.15902 0.83116 0.80020 0.77100 0.94148 0.99348 1.18034 0.02056 0.17639 0.39510 1.15937 0.83091 0.83460 0.72661 0.96474 1.05045 1.01159 0.10379 0.20329 0.16787 1.17418 0.81418 0.72772 0.65104 1.01091 0.77394 0.89734 0.20898 0.06147 0.10852 1.17423 0.81409 0.72009 0.65463 0.91998 0.89648 0.87013 0.22958 0.17336 0.07524 1.17423 0.81392 0.75423 0.29609 0.84987 0.87527 0.89602 -0.05084 -0.03621 -0.04418 1.17431 0.81395 0.76154 0.26726 0.85461 0.87603 0.86942 -0.10053 -0.08231 -0.05441 1.17428 0.81415 0.73286 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0.15396 0.09200 0.10810 1.17431 0.81428 0.74803 0.67063 0.96532 0.95884 0.73609 0.19067 0.20549 0.07014 0.52241 0.28134 0.50982 0.15835 0.52118 0.22502 0.51975 0.24879 0.52104 0.28694 0.51916 0.23577 0.51686 0.20535 0.51275 0.21959 0.51693 0.23328 0.51470 0.24291 0.52004 0.24887 0.51728 0.28697 0.51648 0.25846 0.51818 0.29137 0.51645 0.24696 0.51709 0.25676 0.51584 0.22755 0.51895 0.25919 0.51801 0.25661 0.51764 0.24882 0.49368 0.15053 2.4066 -1.9750 -2.1088 3.7602 -153.3893 -155.1658 -148.2004 -4.2395 -11.1827 -0.5276 -1.1375 -2.9140 4.0514 -4.2395 -11.1827 -0.5276 223.5872 -41.0198 -43.1054 16.7734 28.5559 -12.3184 52.8018 -4.8203 3.0006 -29.8801 -6613.7560 -3678.6905 -1662.5769 -28.6203 -404.5854 -111.2877 -47.0621 -159.3343 -39.9074 -1773.6748 -1434.8832 -874.4560 -60.2402 -75.2398 -1.2724 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 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440239 0.000000 7.324277 5.292133 0.000000 10.435073 5.192910 4.883900 0.000000 5.256011 3.067571 2.937080 5.691368 0.000000 8.101063 4.958830 4.641715 6.513329 3.711692 0.000000 5.549116 4.344515 2.956674 6.549776 1.490386 3.044072 0.000000 5.694182 4.599749 4.418848 7.497837 2.520551 2.521714 1.545154 0.000000 6.451817 2.807768 2.487333 4.262592 1.431417 3.921542 2.534155 3.613201 0.000000 4.115499 2.817853 4.150113 6.530462 1.418683 4.745560 2.518347 3.094984 2.465747 0.000000 6.868815 4.222788 4.929414 7.003317 3.089420 1.483098 2.566982 1.545405 3.718185 3.759751 0.000000 7.031954 1.837818 3.744410 3.688511 2.487913 4.467238 3.738188 4.486197 1.421264 3.003140 4.207834 0.000000 4.615540 1.837332 5.114363 6.381370 2.469175 5.360671 3.748621 4.087029 2.949383 1.424915 4.327870 2.773954 0.000000 7.381352 4.121291 1.416589 3.751070 2.501602 4.346902 3.086272 4.394840 1.428644 3.681458 4.560146 2.424235 4.308660 0.000000 2.783959 4.130304 4.823161 7.819023 2.475421 5.608759 3.005759 3.457210 3.702389 1.422401 4.519377 4.395730 2.443833 4.706048 0.000000 8.345979 2.800601 4.237991 2.400100 3.787684 5.215848 4.918339 5.710344 2.481516 4.381741 5.255930 1.405777 4.046983 2.823847 5.749332 0.000000 4.104216 2.813671 6.366566 7.515239 3.760976 6.618386 4.931734 5.126353 4.315542 2.467338 5.450042 4.048307 1.408060 5.624298 2.827242 5.192704 0.000000 8.663467 4.641394 2.406866 2.477337 3.790955 5.066237 4.422136 5.615230 2.475986 4.881589 5.510725 2.803723 5.237336 1.410934 6.002794 2.448455 6.521750 0.000000 9.092953 4.116351 3.709109 1.406571 4.287643 5.446726 5.179136 6.170171 2.857737 5.161633 5.800553 2.427125 5.131657 2.442050 6.441306 1.412543 6.341861 1.411748 0.000000 1.828625 4.614680 6.139537 8.761041 3.748177 6.789339 4.377420 4.609032 4.848802 2.441350 5.565454 5.274173 2.787090 5.931157 1.404985 6.590789 2.415619 7.148035 7.432934 0.000000 8.841780 6.398981 5.488745 7.731923 4.891893 1.475707 3.883556 3.160462 5.238808 5.908202 2.469764 5.911440 6.659053 5.486769 6.553941 6.632141 7.859225 6.205793 6.727501 7.740071 0.000000 9.110448 4.855778 5.270666 5.898635 4.450785 1.477266 4.187964 3.803758 4.252943 5.446469 2.465989 4.374411 5.740823 4.656517 6.529873 4.796321 7.006498 5.004692 5.053870 7.632360 2.448615 0.000000 2.795231 4.135108 6.831961 8.660865 4.284416 7.266432 5.207330 5.361559 5.131771 2.866061 6.005116 5.172964 2.452561 6.349245 2.468489 6.393199 1.415361 7.403336 7.424497 1.406738 8.359230 7.880663 0.000000 6.531044 5.716525 1.479167 5.803852 3.223544 5.749718 3.369500 4.910569 3.128468 4.052163 5.747499 4.378883 5.109534 2.429152 4.366794 5.010439 6.152987 3.437434 4.630948 5.568058 6.567330 6.521839 6.374321 0.000000 5.074796 5.162903 3.086721 7.272055 2.152250 3.998330 1.109189 2.192055 3.258086 2.857225 3.520721 4.556198 4.249720 3.599941 2.842597 5.731446 5.265542 4.990207 5.899184 4.207094 4.598560 5.231840 5.268908 3.067134 0.000000 6.607045 4.762640 2.389185 6.042853 2.099457 2.634246 1.099613 2.162478 2.547087 3.402049 2.742003 3.798646 4.512419 2.648420 4.039674 4.747299 5.798869 3.852610 4.746331 5.425703 3.413331 3.720802 6.202142 3.218918 1.779310 0.000000 4.838419 4.510827 5.135070 8.105881 2.771503 3.458868 2.196909 1.107260 4.050971 2.796836 2.172490 4.780511 3.694083 5.038657 2.885196 6.110835 4.493353 6.301078 6.751668 3.818158 4.097442 4.605427 4.559778 5.393617 2.590370 3.088996 0.000000 6.126124 5.704272 4.834371 8.286164 3.449353 2.799890 2.158910 1.107943 4.512683 4.062688 2.194694 5.494836 5.145705 5.073907 4.180765 6.662458 6.124770 6.291272 6.983934 5.313342 2.889082 4.238820 6.211761 5.305553 2.427954 2.525179 1.774257 0.000000 7.164645 4.831748 6.035632 7.955544 4.062721 2.163773 3.524771 2.185247 4.769483 4.491111 1.120369 5.124138 4.924611 5.672751 5.102003 6.162129 5.868820 6.595642 6.799516 5.974911 2.675698 2.930450 6.353559 6.807540 4.357388 3.787843 2.453228 2.554691 0.000000 6.724307 3.166697 4.888354 6.346821 2.731773 2.105415 2.790667 2.166402 3.166631 3.258390 1.106136 3.347775 3.521568 4.227141 4.267574 4.412113 4.675296 5.087147 5.153902 5.219850 3.388619 2.528018 5.432967 5.685288 3.833612 3.055439 2.508078 3.093727 1.787169 0.000000 2.896940 5.001005 4.584413 8.214141 2.724951 5.591552 2.747639 3.296673 4.029319 2.189116 4.621491 4.989810 3.442803 4.788109 1.092683 6.315442 3.919692 6.164711 6.817626 2.170183 6.348121 6.691323 3.449540 4.019770 2.206610 3.754482 2.854922 3.768517 5.226364 4.616006 0.000000 8.928341 2.941860 5.329091 2.603301 4.671641 5.924371 5.856527 6.504790 3.473182 5.068296 5.908436 2.185293 4.451890 3.915998 6.445758 1.092902 5.421705 3.434514 2.171455 7.131699 7.357745 5.312455 6.730262 6.057572 6.703108 5.744567 6.819780 7.497744 6.703803 4.966993 7.122553 0.000000 4.971253 2.934691 7.173146 7.672243 4.636273 7.262903 5.871584 6.003953 4.975963 3.454127 6.122667 4.413516 2.169639 6.287434 3.921991 5.368233 1.094793 7.018596 6.627999 3.412797 8.555856 7.465550 2.176516 7.028653 6.291676 6.674177 5.387224 7.034559 6.471798 5.240998 5.014479 5.375565 0.000000 9.420785 5.736802 2.578979 2.774064 4.652124 5.669878 5.075660 6.327214 3.450721 5.800216 6.284923 3.899047 6.264503 2.154943 6.816260 3.454680 7.536837 1.096021 2.200553 8.002699 6.642837 5.633834 8.348540 3.591355 5.518004 4.368152 7.091593 6.873615 7.377987 5.986724 6.852749 4.357028 8.063130 0.000000 8.329784 6.754480 5.346719 8.270709 4.809776 2.129984 3.559261 2.832645 5.377964 5.782668 2.716010 6.254807 6.719412 5.589190 6.208206 7.105874 7.869088 6.480683 7.172462 7.410865 1.103974 3.405863 8.191679 6.253611 4.042931 3.180124 3.759050 2.214603 2.943061 3.763471 5.838104 7.918069 8.668486 6.873492 0.000000 9.263103 6.826463 6.550571 8.512225 5.648634 2.173962 4.707496 3.695842 6.062445 6.508212 2.814212 6.588655 7.137962 6.457002 7.121273 7.321768 8.245295 7.155352 7.545376 8.195367 1.120786 2.799637 8.740357 7.597891 5.430301 4.397631 4.441100 3.402072 2.556421 3.715061 6.977089 7.943015 8.877562 7.648297 1.798162 0.000000 9.748712 7.027192 5.574042 7.602696 5.512443 2.120116 4.530977 4.087296 5.639396 6.664952 3.417508 6.312830 7.421595 5.634422 7.375008 6.842226 8.689445 6.163479 6.732023 8.622818 1.104852 2.666802 9.248331 6.777265 5.211622 3.830861 5.094307 3.800776 3.723826 4.209589 7.133430 7.579183 9.371038 6.444154 1.782857 1.801163 0.000000 9.555656 5.253125 6.353033 6.705786 5.239996 2.181304 4.993446 4.320417 5.149993 6.058582 2.821551 5.107460 6.209193 5.697910 7.106711 5.529442 7.362171 6.033422 5.938157 8.094093 2.804289 1.119921 8.247903 7.558414 6.034614 4.668775 4.968993 4.714693 2.859354 2.875829 7.330339 5.885104 7.730774 6.698162 3.830850 2.693716 3.116299 0.000000 8.798726 3.932514 4.941846 5.017563 3.982983 2.120512 4.096532 3.954879 3.553556 4.918619 2.693645 3.418124 5.028293 4.071983 6.146254 3.760812 6.307720 4.318859 4.159128 7.197283 3.398842 1.104276 7.308159 6.158301 5.191184 3.714960 4.649374 4.627397 3.323173 2.295034 6.449654 4.221830 6.687598 5.076939 4.229737 3.819526 3.655117 1.801138 0.000000 9.985584 5.680360 5.356058 5.758588 5.126825 2.120620 4.785785 4.592592 4.748204 6.262104 3.414344 4.924992 6.620875 4.837167 7.350006 5.111828 7.936662 4.967588 5.085946 8.524337 2.669340 1.105254 8.822262 6.727064 5.764536 4.097629 5.502769 4.887845 3.909447 3.564508 7.431327 5.649042 8.401884 5.409884 3.659000 3.121259 2.408502 1.798322 1.787467 0.000000 2.933738 4.996722 7.888623 9.579789 5.377015 8.286199 6.271875 6.351693 6.197338 3.958645 6.980767 6.156169 3.447073 7.407087 3.456421 7.316791 2.189671 8.425798 8.389273 2.182530 9.354250 8.877778 1.092618 7.360600 6.286216 7.281771 5.479295 7.160611 7.236795 6.407254 4.346523 7.562489 2.522196 9.371061 9.176708 9.677818 10.271419 9.182207 8.300990 9.843831 0.000000 7.023009 5.991656 2.129783 5.522685 3.931826 6.617364 4.350263 5.892438 3.558772 4.616154 6.633789 4.579279 5.470772 2.742709 4.981833 4.985817 6.431035 3.388731 4.495699 6.041816 7.518195 7.236180 6.707689 1.106791 4.114690 4.198310 6.325873 6.363691 7.711776 6.444092 4.770388 5.969339 7.213818 3.427369 7.279201 8.552189 7.677200 8.283659 6.755339 7.398746 7.638932 0.000000 5.442437 5.146920 2.146285 6.203914 2.582463 5.632911 2.893138 4.378008 2.868070 3.133897 5.348345 4.105419 4.260346 2.709786 3.297286 4.988186 5.206595 3.927140 4.921519 4.469788 6.520311 6.484572 5.318482 1.105853 2.502961 3.113626 4.666207 4.867410 6.349099 5.232847 2.986547 5.986213 6.137951 4.334662 6.169200 7.470464 6.905750 7.441579 6.089218 6.866223 6.295834 1.805948 0.000000 6.831474 6.697682 2.067102 6.691054 3.979961 6.120365 3.749410 5.219106 4.075505 4.812792 6.193970 5.394513 5.997406 3.326531 4.903858 6.035943 7.002432 4.280975 5.570783 6.111575 6.717973 7.030382 7.074882 1.100468 3.203844 3.531661 5.743587 5.393553 7.212822 6.308847 4.328777 7.100341 7.935875 4.243329 6.259873 7.770901 6.871793 8.072299 6.815738 7.165811 8.037593 1.808390 1.810384 0.000000 10.948915 6.034333 4.852170 0.988970 6.148708 6.842550 6.864924 7.896935 4.735120 7.098474 7.472036 4.408878 7.101635 3.940782 8.325023 3.241360 8.273356 2.541303 1.986277 9.340205 7.948383 6.287601 9.349364 5.795595 7.512822 6.243470 8.586161 8.595390 8.461071 6.927091 8.613084 3.574683 8.502913 2.419950 8.447543 8.790989 7.702914 7.159176 5.520107 6.000968 10.292995 5.461668 6.357971 6.578696 0.000000 0.2545946 0.1451086 0.1266513 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= 284 284 284 284 284 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 18915 NPrTT= 94093 LenC2= 16438 LenP2D= 50462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 282 283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1814.63024225625 -1814.73528599814 -0.105043741888 -1815.01744930887 -0.282163310731 -1814.98349524078 0.033954068088 -1815.06882204170 -0.085326800914 -1815.07385794065 -0.005035898949 -1815.07399157215 -0.000133631508 -1815.07405093316 -0.000059361003 -1815.07405423357 -0.000003300409 -1815.07415643272 -0.000102199150 -1815.07416370357 -0.000007270856 -1815.07416240026 0.000001303309 -1815.07416398604 -0.000001585773 -1815.07416400290 -0.000000016862 -1815.07416400473 -0.000000001834 -1815.07416400481 -0.000000000078 -1815.07416400488 -0.000000000075 -1815.07416400494 -0.000000000055 -1815.07416400 18 1.809647798692e+03 -9.171830787085e+03 3.095759205282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46835480e-01 -7.77015838e-01 -8.29665396e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 16 8 8 7 7 6 6 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 1 1 1 1 1 1 -0.035976248 -0.018723484 -0.021371914 0.001694402 0.011928719 0.024642104 0.012177138 -0.032631734 -0.005382201 0.017837422 0.025544726 0.015617033 0.007518841 -0.009329965 -0.009304743 0.021082660 -0.003574636 -0.000212996 -0.023117526 -0.025305580 0.009161086 -0.023488242 -0.001465205 0.004513429 -0.013208013 0.001718428 0.002531712 0.009163630 0.002775227 -0.004547040 -0.010503230 0.004208249 -0.007827899 0.019918112 0.001473722 -0.005368282 -0.011837400 0.004701454 0.000737486 0.006911800 0.018273405 0.003511021 0.000635208 -0.009633995 -0.011209442 -0.010689406 0.009600149 0.010851074 0.010528343 0.002937959 0.001645064 -0.000518223 -0.004843425 -0.001382105 -0.012903803 -0.011582683 -0.002448735 0.032551266 0.010859183 0.014296987 0.012930113 0.002510563 -0.006486647 0.006033443 0.009373283 -0.003979507 -0.017416134 0.007715623 0.006307801 -0.003227088 0.003917861 -0.015741367 -0.006328224 0.000024400 -0.006890196 0.015068484 0.017366454 0.000500009 -0.008572775 0.003308468 0.002258368 0.003823716 -0.005629541 -0.002879822 -0.008488971 -0.011130318 0.008509369 0.001873610 0.006487625 0.001200179 0.003209128 -0.003049220 -0.001778203 -0.000574212 0.003460378 0.002117787 0.002374717 0.003924505 0.002825722 0.003268159 -0.005007614 -0.004778249 -0.005025694 0.001058206 -0.005048362 -0.008095098 -0.011248304 0.005603184 0.005667634 0.000285510 0.002555401 -0.004123737 -0.009665930 0.010804072 -0.002642775 0.005376875 0.002037251 0.005268175 -0.002337959 -0.001740211 -0.005304875 0.000667717 0.000672896 0.005069621 0.007275265 -0.004948870 -0.007031847 0.006138657 -0.001771595 0.000391914 -0.006023954 -0.001459010 0.014075985 -0.001729065 -0.006341637 0.035976248 0.010553334 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1815.11512307503 -1815.11514210631 -0.000019031285 -1815.11514174021 0.000000366101 -1815.11514224880 -0.000000508587 -1815.11514228972 -0.000000040925 -1815.11514229382 -0.000000004097 -1815.11514229458 -0.000000000759 -1815.11514229469 -0.000000000110 -1815.11514229468 0.000000000011 -1815.11514229 9 1.808007565840e+03 -9.108644579321e+03 3.065174540440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288628 IEndB= 288628 NGot= 939524096 MDV= 939341211 LenX= 939341211 LenY= 939251966 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V -100.702562 -88.105004 -18.798095 -18.785630 -14.035186 -13.983464 -9.976003 -9.970224 -9.969818 -9.965694 -9.955528 -9.948477 -9.948131 -9.946457 -9.927121 -9.924421 -9.922128 -9.919809 -9.913511 -9.912106 -9.911085 -9.906137 -9.902648 -9.894177 -9.181578 -7.706299 -7.007303 -6.993615 -6.993320 -5.729358 -5.724751 -5.715369 -0.975654 -0.961186 -0.885815 -0.828463 -0.810230 -0.789089 -0.769998 -0.730666 -0.705765 -0.701337 -0.685598 -0.671983 -0.638420 -0.631039 -0.630308 -0.616168 -0.587307 -0.571785 -0.551106 -0.541143 -0.529726 -0.504962 -0.497270 -0.484720 -0.460912 -0.449532 -0.441057 -0.435382 -0.430537 -0.421719 -0.413887 -0.409735 -0.405493 -0.397461 -0.396700 -0.388933 -0.384049 -0.374577 -0.368229 -0.363745 -0.358433 -0.353608 -0.344705 -0.337291 -0.333150 -0.331087 -0.326753 -0.321575 -0.318175 -0.313482 -0.305424 -0.299505 -0.297133 -0.287413 -0.286917 -0.269613 -0.265383 -0.249823 -0.236888 -0.222150 -0.220117 -0.197707 -0.166000 -0.155153 -0.053424 -0.051477 -0.044290 -0.028491 -0.015970 -0.000627 0.020674 0.027309 0.045854 0.072174 0.078451 0.084083 0.092569 0.095960 0.100921 0.105824 0.109949 0.116311 0.118745 0.122678 0.126285 0.139249 0.144536 0.150501 0.152059 0.153292 0.156921 0.160828 0.166520 0.172965 0.175622 0.182867 0.184692 0.187717 0.190612 0.195212 0.199610 0.206857 0.209214 0.213166 0.217194 0.220306 0.224644 0.235243 0.243927 0.252011 0.260914 0.266487 0.277864 0.278002 0.285510 0.286364 0.297159 0.301331 0.304762 0.308263 0.317437 0.327917 0.329093 0.337973 0.342652 0.345030 0.349698 0.351483 0.356589 0.358836 0.363688 0.364850 0.372219 0.373778 0.380711 0.385556 0.387225 0.394439 0.397470 0.405812 0.410073 0.417645 0.421260 0.427859 0.434902 0.437667 0.442950 0.452625 0.454511 0.469133 0.470515 0.486963 0.490868 0.496982 0.507111 0.520328 0.522425 0.535624 0.545912 0.559259 0.579947 0.586146 0.588507 0.603065 0.603555 0.616048 0.621103 0.630405 0.637881 0.664101 0.669504 0.677854 0.684317 0.692212 0.697040 0.713199 0.724865 0.733075 0.747983 0.766504 0.775259 0.788458 0.804023 0.813577 0.828736 0.847650 0.861300 0.870007 0.879090 0.896291 0.911203 0.918900 0.936984 0.938414 0.942128 0.954646 0.961656 0.967607 0.980533 0.990500 1.005806 1.012245 1.038712 1.045039 1.060421 1.065640 1.089870 1.095250 1.099265 1.102100 1.113435 1.124449 1.141792 1.146188 1.161780 1.168010 1.176002 1.192728 1.208731 1.213677 1.248760 1.272109 1.273408 1.293698 1.305332 1.346838 1.368667 1.404247 1.429238 1.448267 1.512105 1.592926 1.709841 1.767728 5.136774 5.170345 5.258442 5.875990 5.909070 5.913004 7.518161 8.821002 22.259572 22.326227 22.503312 22.515963 22.531270 22.537855 22.560674 22.584232 22.594376 22.611762 22.633422 22.661703 22.677849 22.688375 22.690563 22.695154 22.773365 22.786492 31.528218 31.586557 41.511107 41.563542 191.785799 217.723587 137.016888 121.095927 29.116960 29.117332 22.046541 22.050337 15.957150 15.956345 15.955746 15.955504 15.954927 15.953677 15.958345 15.953875 15.958072 15.954809 15.953391 15.954963 15.953232 15.953522 15.958524 15.957789 15.957805 15.956791 21.398110 18.392502 20.479146 20.497525 20.497495 17.452651 17.459849 17.472943 2.579112 2.490323 1.820012 1.745590 1.891780 1.659175 2.205744 2.012504 1.522448 1.692501 1.858585 1.836326 1.719290 1.750071 1.441151 1.683985 1.682724 1.538313 1.542821 1.691320 1.707481 1.464664 1.489238 1.701446 1.323035 1.520508 1.509557 1.360865 1.488887 1.089686 1.218933 1.291378 1.249388 1.134102 1.442539 1.321499 1.627469 1.136840 1.307200 1.543201 1.227729 1.301139 1.390889 1.077791 1.651822 1.603557 1.334524 1.815009 1.331041 1.572947 1.637741 1.701523 1.357893 1.696625 1.508079 2.378721 1.453073 1.754995 1.910324 1.893249 1.586119 1.762650 1.799865 1.666111 1.599618 1.492556 1.604225 1.934169 2.490241 2.064581 2.428111 1.538117 1.979133 1.291222 1.451130 1.396160 1.616799 1.441922 1.735631 1.514941 1.342546 1.422910 1.174689 1.320243 1.245928 1.349876 1.392265 1.261999 1.543174 1.287782 1.303052 1.555053 1.524943 1.296365 1.269554 1.686770 1.535558 1.494814 1.549682 1.672999 1.333379 1.420114 1.437688 1.529048 1.578537 1.588010 1.332516 1.447404 1.331459 1.380215 1.333217 1.521262 1.428209 1.392674 1.537774 1.531424 1.587532 1.658440 1.378762 1.825392 1.587713 1.613985 1.546462 1.681349 1.796708 1.542565 1.551515 1.516415 1.747243 1.995957 1.933491 1.627416 2.062013 1.903530 2.179279 2.397014 2.414568 2.041837 1.928392 2.102644 2.020895 2.434779 2.239159 1.767712 1.992056 2.175027 2.147798 2.147282 2.105203 1.827348 2.140107 2.257648 2.111956 2.111768 2.173577 2.067014 2.101373 2.308971 2.097577 2.030679 2.496508 2.770491 2.412149 2.785278 2.532372 2.163614 2.568759 2.841002 2.383543 2.377323 2.316979 2.410883 2.348606 3.069897 2.509080 2.461049 2.350362 2.452001 2.422024 2.445443 2.633141 2.680098 2.549805 2.563435 2.793600 2.707578 2.801196 2.666172 2.652193 2.780331 2.872608 2.803446 2.987178 2.825228 2.896803 2.885658 2.839340 2.949079 2.838526 2.947423 2.878384 2.800931 2.892776 2.744107 2.836979 2.847845 2.716082 2.842924 2.900881 2.888529 2.964840 2.912962 2.822208 2.766326 2.724719 2.703293 2.744891 2.922243 2.872827 3.021964 2.852059 2.771703 2.700977 2.793551 2.919542 2.912209 2.949010 3.013657 3.192233 3.118128 3.677490 4.350587 5.138649 5.364864 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0.23471 0.50840 0.24321 0.51553 0.26098 0.50834 0.30377 0.51328 0.26335 0.50927 0.30325 0.51322 0.24477 0.51335 0.26969 0.51097 0.22951 0.51251 0.26190 0.51254 0.24708 0.51373 0.25096 0.48452 0.15823 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 39 40 41 42 43 44 45 Cl S O O N N C C 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 H H H H H H -0.068587 0.218535 -0.300691 -0.433803 -0.313066 -0.099599 -0.361444 -0.431600 0.427168 0.550833 -0.344107 -0.306776 -0.384597 0.301975 -0.302276 -0.499907 -0.257816 -0.565541 0.335743 -0.104969 -0.617986 -0.613337 -0.271621 -0.528092 0.189135 0.287404 0.227313 0.206540 0.188388 0.230448 0.266751 0.275525 0.252397 0.248392 0.223487 0.187890 0.223368 0.187489 0.242018 0.216962 0.259523 0.225593 0.240381 0.235309 0.357249 0.00000 7.60848444e-01 -3.59708238e-01 -4.94969116e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9339 -0.9143 -1.2581 2.4817 -154.9471 -153.1015 -151.6885 -0.3977 -10.0466 -2.5042 -1.7014 0.1442 1.5572 -0.3977 -10.0466 -2.5042 218.9098 -15.9422 -8.5961 17.8281 44.0415 16.8751 37.3156 8.0955 10.7393 -37.2721 -6351.6623 -3509.2922 -2185.1334 186.6710 -785.5227 63.0588 124.8171 -482.1179 134.9523 -1641.6685 -1572.8371 -950.6087 -11.1997 -200.5370 64.7546 0 -1815.1151423 4.077E-9 1.37E-5 -1.2649759,0.107243,1.1577329,-0.295646,-7.469437,-1.8618053 C01 [X(C18H21Cl1N2O2S1)] 0.7608484 -0.3597082 -0.4949691 @ 0.000036904 0.000009546 0.000019038 0.000003644 0.000009524 0.000004255 -0.000035373 -0.000023468 0.000032527 -0.000016427 -0.000006211 0.000013798 -0.000032355 -0.000001651 -0.000014914 -0.000010301 -0.000012379 -0.000002665 0.000025580 0.000001880 0.000000571 -0.000004835 -0.000000971 -0.000004842 0.000025179 0.000018109 0.000027283 -0.000011351 0.000003057 -0.000019698 0.000015639 -0.000001932 -0.000005968 -0.000032367 -0.000026798 -0.000010544 0.000013162 -0.000010627 -0.000004499 0.000023568 0.000008050 -0.000026131 0.000023408 0.000006259 0.000016891 -0.000000422 0.000005589 0.000015752 -0.000007746 -0.000007350 -0.000007612 -0.000014834 0.000000764 0.000013849 0.000021702 0.000011062 0.000006966 -0.000056030 -0.000020355 -0.000048795 0.000011355 0.000009422 -0.000005664 -0.000001254 0.000013615 -0.000006260 0.000010053 0.000006996 0.000011434 0.000013998 0.000010221 -0.000013535 0.000003029 0.000001334 0.000005486 0.000009087 0.000004303 -0.000009594 0.000006378 -0.000002126 -0.000002918 0.000009407 -0.000012990 -0.000006187 -0.000005735 -0.000003966 -0.000005060 -0.000006866 -0.000003871 0.000004337 0.000002223 0.000003072 -0.000007923 -0.000011834 0.000001290 0.000008311 -0.000005822 -0.000002931 0.000001632 0.000006031 0.000006247 0.000005862 -0.000005337 0.000000577 -0.000005558 -0.000000818 -0.000005914 -0.000005566 -0.000000164 0.000001052 -0.000001909 -0.000003338 -0.000005390 0.000004810 -0.000002441 -0.000001314 0.000003882 -0.000001776 -0.000005178 0.000003715 -0.000004757 -0.000005717 -0.000005367 -0.000005346 0.000014416 0.000011073 0.000001104 0.000001616 0.000000511 0.000014719 0.000009207 0.000002734 0.000001360 0.000003931 0.000006491 343.7227999999997 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000114323 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H21ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.7227999999997 0 1 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26356.inp" -scrdir="/scratch/" chk=000114323-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 000114323 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 35 32 16 16 14 14 12 12 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 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 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 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| 0.000319 0.000058 0.119703 0.025660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2420.3473814106 298 684 298 96 96 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 45 45 45 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 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.440239 0.000000 7.324277 5.292132 0.000000 10.435073 5.192910 4.883900 0.000000 5.256011 3.067571 2.937080 5.691368 0.000000 8.101063 4.958829 4.641715 6.513329 3.711692 0.000000 5.549115 4.344514 2.956674 6.549776 1.490386 3.044073 0.000000 5.694182 4.599749 4.418848 7.497837 2.520552 2.521714 1.545154 0.000000 6.451817 2.807768 2.487333 4.262592 1.431417 3.921542 2.534155 3.613201 0.000000 4.115499 2.817853 4.150113 6.530462 1.418683 4.745560 2.518347 3.094984 2.465747 0.000000 6.868815 4.222788 4.929414 7.003317 3.089421 1.483098 2.566982 1.545405 3.718185 3.759751 0.000000 7.031953 1.837817 3.744410 3.688512 2.487912 4.467238 3.738187 4.486196 1.421264 3.003140 4.207834 0.000000 4.615539 1.837332 5.114362 6.381371 2.469175 5.360671 3.748620 4.087028 2.949382 1.424915 4.327870 2.773953 0.000000 7.381353 4.121290 1.416590 3.751070 2.501602 4.346902 3.086272 4.394840 1.428643 3.681459 4.560147 2.424235 4.308659 0.000000 2.783959 4.130304 4.823160 7.819023 2.475421 5.608758 3.005759 3.457210 3.702389 1.422400 4.519377 4.395729 2.443832 4.706048 0.000000 8.345978 2.800600 4.237991 2.400100 3.787684 5.215848 4.918339 5.710345 2.481516 4.381741 5.255930 1.405777 4.046983 2.823847 5.749332 0.000000 4.104216 2.813671 6.366566 7.515239 3.760976 6.618386 4.931734 5.126353 4.315542 2.467337 5.450042 4.048307 1.408061 5.624298 2.827242 5.192704 0.000000 8.663467 4.641393 2.406866 2.477337 3.790955 5.066237 4.422136 5.615230 2.475986 4.881589 5.510725 2.803723 5.237335 1.410934 6.002794 2.448456 6.521751 0.000000 9.092953 4.116350 3.709109 1.406571 4.287643 5.446726 5.179136 6.170172 2.857737 5.161633 5.800554 2.427125 5.131657 2.442049 6.441306 1.412544 6.341861 1.411748 0.000000 1.828625 4.614680 6.139537 8.761041 3.748177 6.789339 4.377420 4.609032 4.848802 2.441350 5.565453 5.274173 2.787090 5.931157 1.404986 6.590789 2.415618 7.148035 7.432934 0.000000 8.841779 6.398981 5.488745 7.731923 4.891894 1.475707 3.883556 3.160462 5.238808 5.908202 2.469763 5.911440 6.659052 5.486768 6.553941 6.632141 7.859225 6.205792 6.727501 7.740071 0.000000 9.110448 4.855778 5.270667 5.898635 4.450786 1.477266 4.187964 3.803758 4.252943 5.446469 2.465989 4.374411 5.740822 4.656517 6.529872 4.796322 7.006498 5.004692 5.053870 7.632360 2.448615 0.000000 2.795230 4.135107 6.831960 8.660865 4.284415 7.266432 5.207330 5.361559 5.131771 2.866060 6.005115 5.172963 2.452561 6.349245 2.468489 6.393198 1.415360 7.403336 7.424497 1.406738 8.359230 7.880662 0.000000 6.531045 5.716525 1.479167 5.803852 3.223543 5.749719 3.369499 4.910569 3.128468 4.052163 5.747499 4.378882 5.109534 2.429152 4.366794 5.010438 6.152988 3.437434 4.630947 5.568058 6.567330 6.521839 6.374321 0.000000 5.074796 5.162902 3.086721 7.272055 2.152250 3.998330 1.109188 2.192056 3.258086 2.857225 3.520721 4.556198 4.249719 3.599941 2.842596 5.731446 5.265542 4.990208 5.899184 4.207093 4.598560 5.231841 5.268908 3.067134 0.000000 6.607044 4.762640 2.389185 6.042853 2.099457 2.634247 1.099613 2.162478 2.547087 3.402049 2.742004 3.798646 4.512419 2.648420 4.039673 4.747299 5.798869 3.852610 4.746332 5.425703 3.413331 3.720803 6.202141 3.218917 1.779310 0.000000 4.838419 4.510826 5.135069 8.105881 2.771502 3.458868 2.196908 1.107260 4.050971 2.796835 2.172490 4.780510 3.694083 5.038657 2.885196 6.110834 4.493353 6.301077 6.751668 3.818157 4.097441 4.605426 4.559778 5.393617 2.590370 3.088995 0.000000 6.126123 5.704271 4.834371 8.286163 3.449353 2.799890 2.158911 1.107943 4.512683 4.062688 2.194694 5.494835 5.145704 5.073907 4.180765 6.662458 6.124769 6.291272 6.983934 5.313342 2.889082 4.238820 6.211760 5.305553 2.427954 2.525179 1.774256 0.000000 7.164644 4.831748 6.035631 7.955544 4.062721 2.163772 3.524771 2.185246 4.769483 4.491111 1.120369 5.124137 4.924611 5.672751 5.102002 6.162129 5.868820 6.595641 6.799517 5.974911 2.675698 2.930450 6.353559 6.807539 4.357388 3.787843 2.453228 2.554690 0.000000 6.724307 3.166697 4.888354 6.346821 2.731773 2.105415 2.790668 2.166402 3.166631 3.258390 1.106136 3.347774 3.521568 4.227141 4.267574 4.412113 4.675296 5.087147 5.153902 5.219850 3.388618 2.528018 5.432967 5.685288 3.833612 3.055439 2.508078 3.093727 1.787169 0.000000 2.896940 5.001004 4.584413 8.214140 2.724951 5.591552 2.747639 3.296673 4.029318 2.189116 4.621491 4.989809 3.442802 4.788109 1.092682 6.315441 3.919692 6.164710 6.817625 2.170183 6.348121 6.691323 3.449539 4.019769 2.206609 3.754482 2.854922 3.768517 5.226364 4.616006 0.000000 8.928341 2.941860 5.329092 2.603301 4.671642 5.924372 5.856528 6.504790 3.473182 5.068296 5.908437 2.185294 4.451890 3.915998 6.445758 1.092902 5.421706 3.434514 2.171456 7.131699 7.357745 5.312455 6.730262 6.057572 6.703109 5.744567 6.819780 7.497744 6.703803 4.966993 7.122553 0.000000 4.971252 2.934691 7.173146 7.672243 4.636273 7.262902 5.871583 6.003953 4.975963 3.454126 6.122666 4.413515 2.169639 6.287434 3.921991 5.368232 1.094793 7.018595 6.627998 3.412797 8.555856 7.465550 2.176515 7.028652 6.291676 6.674177 5.387223 7.034558 6.471797 5.240997 5.014478 5.375565 0.000000 9.420786 5.736802 2.578980 2.774064 4.652125 5.669878 5.075660 6.327214 3.450722 5.800217 6.284924 3.899048 6.264503 2.154943 6.816260 3.454681 7.536837 1.096021 2.200553 8.002699 6.642837 5.633835 8.348541 3.591354 5.518004 4.368152 7.091593 6.873615 7.377988 5.986724 6.852749 4.357029 8.063130 0.000000 8.329784 6.754479 5.346719 8.270709 4.809776 2.129984 3.559261 2.832645 5.377965 5.782668 2.716010 6.254807 6.719411 5.589191 6.208206 7.105874 7.869088 6.480683 7.172462 7.410865 1.103974 3.405863 8.191679 6.253611 4.042931 3.180124 3.759050 2.214603 2.943061 3.763471 5.838104 7.918069 8.668486 6.873492 0.000000 9.263103 6.826463 6.550571 8.512225 5.648634 2.173962 4.707497 3.695842 6.062445 6.508212 2.814212 6.588655 7.137962 6.457002 7.121273 7.321768 8.245295 7.155352 7.545376 8.195367 1.120787 2.799637 8.740357 7.597891 5.430301 4.397631 4.441101 3.402072 2.556421 3.715061 6.977089 7.943015 8.877562 7.648297 1.798163 0.000000 9.748712 7.027192 5.574043 7.602696 5.512444 2.120117 4.530977 4.087296 5.639396 6.664952 3.417508 6.312830 7.421595 5.634423 7.375008 6.842227 8.689445 6.163479 6.732024 8.622818 1.104852 2.666802 9.248331 6.777265 5.211623 3.830862 5.094307 3.800776 3.723826 4.209589 7.133430 7.579184 9.371038 6.444155 1.782857 1.801163 0.000000 9.555656 5.253124 6.353033 6.705786 5.239996 2.181304 4.993446 4.320417 5.149993 6.058582 2.821550 5.107460 6.209192 5.697910 7.106711 5.529442 7.362171 6.033422 5.938158 8.094092 2.804289 1.119921 8.247902 7.558414 6.034614 4.668776 4.968993 4.714693 2.859354 2.875828 7.330338 5.885105 7.730773 6.698163 3.830851 2.693716 3.116299 0.000000 8.798726 3.932514 4.941846 5.017564 3.982983 2.120511 4.096532 3.954879 3.553556 4.918619 2.693645 3.418125 5.028292 4.071984 6.146254 3.760812 6.307721 4.318859 4.159129 7.197283 3.398842 1.104276 7.308159 6.158301 5.191184 3.714961 4.649374 4.627396 3.323173 2.295034 6.449654 4.221831 6.687597 5.076940 4.229737 3.819525 3.655117 1.801137 0.000000 9.985584 5.680360 5.356058 5.758588 5.126825 2.120620 4.785786 4.592593 4.748204 6.262105 3.414344 4.924992 6.620875 4.837168 7.350006 5.111829 7.936662 4.967588 5.085947 8.524337 2.669340 1.105254 8.822262 6.727064 5.764537 4.097630 5.502769 4.887845 3.909447 3.564508 7.431327 5.649043 8.401884 5.409885 3.659000 3.121258 2.408502 1.798322 1.787467 0.000000 2.933738 4.996722 7.888623 9.579789 5.377015 8.286200 6.271875 6.351693 6.197338 3.958645 6.980768 6.156169 3.447074 7.407087 3.456421 7.316791 2.189671 8.425798 8.389274 2.182530 9.354250 8.877779 1.092619 7.360601 6.286216 7.281771 5.479295 7.160611 7.236796 6.407254 4.346524 7.562489 2.522196 9.371061 9.176708 9.677819 10.271419 9.182207 8.300990 9.843832 0.000000 7.023010 5.991656 2.129783 5.522684 3.931826 6.617365 4.350263 5.892439 3.558772 4.616154 6.633790 4.579279 5.470771 2.742709 4.981833 4.985817 6.431035 3.388731 4.495699 6.041817 7.518195 7.236181 6.707689 1.106791 4.114690 4.198310 6.325873 6.363692 7.711775 6.444092 4.770387 5.969339 7.213817 3.427369 7.279201 8.552189 7.677201 8.283660 6.755339 7.398746 7.638932 0.000000 5.442437 5.146920 2.146284 6.203914 2.582463 5.632911 2.893138 4.378008 2.868070 3.133898 5.348345 4.105420 4.260346 2.709786 3.297286 4.988186 5.206595 3.927140 4.921519 4.469788 6.520310 6.484573 5.318482 1.105853 2.502961 3.113626 4.666207 4.867410 6.349099 5.232847 2.986547 5.986214 6.137951 4.334662 6.169199 7.470464 6.905751 7.441579 6.089218 6.866223 6.295835 1.805948 0.000000 6.831474 6.697682 2.067102 6.691054 3.979961 6.120365 3.749410 5.219106 4.075505 4.812792 6.193970 5.394513 5.997406 3.326531 4.903858 6.035943 7.002433 4.280975 5.570783 6.111576 6.717972 7.030382 7.074883 1.100469 3.203844 3.531660 5.743586 5.393553 7.212822 6.308847 4.328777 7.100341 7.935875 4.243329 6.259873 7.770901 6.871794 8.072300 6.815738 7.165812 8.037594 1.808391 1.810384 0.000000 10.948916 6.034333 4.852171 0.988970 6.148709 6.842550 6.864925 7.896935 4.735121 7.098475 7.472037 4.408879 7.101635 3.940782 8.325024 3.241361 8.273357 2.541303 1.986277 9.340205 7.948383 6.287602 9.349364 5.795595 7.512823 6.243471 8.586161 8.595391 8.461071 6.927091 8.613084 3.574683 8.502913 2.419951 8.447544 8.790990 7.702915 7.159177 5.520108 6.000969 10.292996 5.461668 6.357972 6.578696 0.000000 C18H21ClN2O2S 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 0 0 0 0 0 0 0 343.7227999999997 AuxInfo=1/0/N:21,22,24,8,23,17,11,7,15,18,16,20,19,10,14,13,12,9,1,6,5,4,3,2/E:(1,2)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:45ClSOONNCCC3C3CC3C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s5;s5;s6s8;s2s9;s2s10;s3s9;s10;s12;s13;s14;s4s16s18;s1s15;s6;s6;s17s20;s3;s7;s7;s8;s8;s11;s11;s15;s16;s17;s18;s21;s21;s21;s22;s22;s22;s23;s24;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2545946 0.1451086 0.1266513 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= 18915 NPrTT= 94093 LenC2= 16438 LenP2D= 50462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 3.39D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 282 282 282 282 282 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1814.72277606574 -1814.81313866955 -0.090362603813 -1815.07154172610 -0.258403056547 -1815.05576102117 0.015780704927 -1815.10648162620 -0.050720605026 -1815.11470363261 -0.008222006414 -1815.11481079833 -0.000107165724 -1815.11485385746 -0.000043059123 -1815.11485634619 -0.000002488731 -1815.11511391536 -0.000257569171 -1815.11511883337 -0.000004918008 -1815.11511742268 0.000001410693 -1815.11511916391 -0.000001741237 -1815.11511918131 -0.000000017393 -1815.11511918303 -0.000000001726 -1815.11511918330 -0.000000000267 -1815.11511918329 0.000000000011 -1815.11511918329 -0.000000000005 -1815.11511918 18 1.808007822087e+03 -9.108645327903e+03 3.065175005222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289120 IEndB= 289120 NGot= 939524096 MDV= 939340719 LenX= 939340719 LenY= 939251474 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.01D+02 1.17D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 9.32D+01 1.61D+00. 135 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.03D+00 1.05D-01. 135 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.46D-04 3.03D-03. 98 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.29D-07 2.85D-05. 13 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.11D-11 2.10D-07. 3 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.20D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 654 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.212 -28.870 190.158 4.911 27.949 220.401 606.325 -73.101 315.090 11.044 97.072 453.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8448.600S 2017-08-22T10:37:07.000+02:00 -100.70255 -88.10501 -18.79809 -18.78563 -14.03518 -13.98347 -9.97600 -9.97021 -9.96982 -9.96568 -9.95552 -9.94847 -9.94813 -9.94645 -9.92712 -9.92441 -9.92212 -9.91979 -9.91351 -9.91211 -9.91108 -9.90613 -9.90265 -9.89417 -9.18157 -7.70630 -7.00729 -6.99361 -6.99331 -5.72936 -5.72476 -5.71537 -0.97565 -0.96119 -0.88581 -0.82846 -0.81022 -0.78909 -0.76999 -0.73067 -0.70576 -0.70133 -0.68560 -0.67198 -0.63842 -0.63104 -0.63031 -0.61617 -0.58730 -0.57178 -0.55110 -0.54114 -0.52972 -0.50496 -0.49727 -0.48472 -0.46091 -0.44953 -0.44106 -0.43538 -0.43053 -0.42172 -0.41388 -0.40973 -0.40549 -0.39746 -0.39670 -0.38893 -0.38405 -0.37458 -0.36822 -0.36374 -0.35842 -0.35361 -0.34470 -0.33729 -0.33315 -0.33108 -0.32675 -0.32158 -0.31817 -0.31348 -0.30542 -0.29951 -0.29713 -0.28741 -0.28692 -0.26961 -0.26538 -0.24982 -0.23689 -0.22215 -0.22011 -0.19771 -0.16600 -0.15516 -0.05342 -0.05147 -0.04429 -0.02849 -0.01596 -0.00063 0.02068 0.02731 0.04585 0.07218 0.07845 0.08408 0.09257 0.09595 0.10092 0.10582 0.10995 0.11631 0.11874 0.12267 0.12629 0.13926 0.14454 0.15049 0.15206 0.15329 0.15692 0.16082 0.16650 0.17296 0.17560 0.18287 0.18468 0.18770 0.19061 0.19519 0.19961 0.20686 0.20921 0.21316 0.21719 0.22031 0.22465 0.23523 0.24392 0.25200 0.26092 0.26650 0.27788 0.27805 0.28557 0.28636 0.29718 0.30132 0.30478 0.30828 0.31744 0.32793 0.32907 0.33800 0.34267 0.34504 0.34970 0.35151 0.35656 0.35884 0.36369 0.36482 0.37220 0.37379 0.38071 0.38556 0.38723 0.39442 0.39758 0.40582 0.41009 0.41767 0.42128 0.42784 0.43492 0.43766 0.44295 0.45264 0.45455 0.46914 0.47052 0.48696 0.49087 0.49697 0.50711 0.52031 0.52242 0.53562 0.54592 0.55926 0.57995 0.58612 0.58848 0.60306 0.60355 0.61605 0.62112 0.63039 0.63788 0.66410 0.66951 0.67786 0.68434 0.69221 0.69703 0.71318 0.72490 0.73306 0.74799 0.76650 0.77526 0.78845 0.80402 0.81358 0.82875 0.84766 0.86131 0.87001 0.87910 0.89630 0.91119 0.91891 0.93698 0.93841 0.94212 0.95463 0.96165 0.96761 0.98052 0.99055 1.00580 1.01227 1.03872 1.04502 1.06041 1.06564 1.08986 1.09525 1.09926 1.10212 1.11344 1.12445 1.14179 1.14618 1.16178 1.16802 1.17601 1.19274 1.20872 1.21370 1.24873 1.27210 1.27341 1.29369 1.30532 1.34685 1.36867 1.40424 1.42923 1.44826 1.51211 1.59294 1.70985 1.76773 5.13681 5.17037 5.25845 5.87601 5.90909 5.91303 7.51817 8.82103 22.25958 22.32623 22.50331 22.51597 22.53127 22.53786 22.56067 22.58424 22.59437 22.61176 22.63342 22.66171 22.67785 22.68838 22.69056 22.69515 22.77337 22.78649 31.52821 31.58656 41.51111 41.56355 191.78580 217.72360 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 39 40 41 42 43 44 45 Cl S O O N N C C 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 H H H H H H -0.068516 0.218394 -0.300666 -0.433807 -0.313088 -0.099541 -0.361749 -0.431543 0.427020 0.551259 -0.343918 -0.306520 -0.384809 0.301945 -0.302231 -0.499959 -0.257921 -0.565237 0.335640 -0.105166 -0.617856 -0.613600 -0.271547 -0.528167 0.189217 0.287431 0.227278 0.206525 0.188349 0.230430 0.266752 0.275534 0.252406 0.248360 0.223441 0.187864 0.223353 0.187486 0.242053 0.217023 0.259506 0.225614 0.240392 0.235319 0.357251 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 24 Cl S O O N N C C C C C C C C C C C C C C C C C C -0.068516 0.218394 -0.300666 -0.076557 -0.313088 -0.099541 0.114899 0.002260 0.427020 0.551259 0.074860 -0.306520 -0.384809 0.301945 -0.035479 -0.224424 -0.005514 -0.316877 0.335640 -0.105166 0.016802 0.032961 -0.012040 0.173157 0.00000 6.74625583e-01 2.04637701e-01 6.75399479e-01 3.37211578e+02 -2.88696797e+01 1.90157796e+02 4.91090180e+00 2.79491941e+01 2.20400869e+02 -7.1080 -5.9008 -4.1968 -0.0022 -0.0021 -0.0014 19.2147 24.1234 33.8600 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5338 24.0593 33.8358 35.3733 52.9551 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