Gaussian 09 GINC-KIMIK2034 CBGUSER 000084575 EM64L-G09RevD.01 14-Jun-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 238.21989999999988 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20184.inp" -scrdir="/scratch/" chk=000084575.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 000084575 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 4 7 8 5 6 7 14 16 9 10 12 17 13 18 12 13 15 19 20 21 22 23 24 25 26 1.4502 1.4503 1.7145 1.7669 1.4496 1.4496 1.7123 1.7753 1.0282 1.3845 1.3844 1.3948 1.0851 1.3949 1.0856 1.3949 1.3947 1.4915 1.0868 1.0869 1.0922 1.0917 1.0917 1.0946 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 2 21 21 22 11 11 11 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 8 7 8 8 6 7 14 7 14 14 2 16 16 9 10 10 12 17 17 13 18 18 13 15 15 11 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 120.3285 109.095 106.8977 109.1066 108.0483 101.75 121.2503 109.784 107.4324 109.2028 107.7047 99.1558 123.1985 116.4012 117.073 119.2499 119.2357 121.5144 119.2408 121.9639 118.7951 119.2368 121.8997 118.8619 119.9908 120.0149 119.9943 120.0058 119.3134 120.6807 120.0115 119.3118 120.6767 108.0235 109.063 109.0087 109.7927 109.8076 111.0827 110.0678 111.14 111.154 108.7027 108.6823 106.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 8 8 3 3 4 4 7 7 5 5 6 6 14 14 5 5 5 6 6 6 7 7 7 1 1 10 10 1 1 9 9 8 8 17 17 8 8 18 18 13 13 15 15 12 12 15 15 12 12 12 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 2 16 2 16 2 16 9 10 9 10 9 10 1 16 1 16 1 16 21 22 23 21 22 23 21 22 23 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 20 24 25 26 24 25 26 -176.9483 -18.1883 49.782 -151.458 -64.2316 94.5285 -155.6464 24.2776 -24.7995 155.1244 89.9979 -90.0781 -33.5995 167.7725 101.561 -57.067 -145.9614 55.4105 65.7767 -174.9361 -53.4977 -66.3696 52.9176 174.356 179.9788 -60.734 60.7044 179.9139 0.0876 -0.0082 -179.8346 -179.9106 0.5585 0.0116 -179.5193 0.0046 -179.8786 179.8365 -0.0467 -0.0112 -179.9961 179.534 -0.4508 -0.0045 179.8771 179.9743 -0.1441 0.0078 179.9924 -179.971 0.0136 90.2636 -149.2541 -30.2022 -89.7576 30.7247 149.7765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6540 LenP2D= 20764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.14D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00362 0.00649 0.00925 0.01629 0.01679 0.01772 0.02052 0.02157 0.02158 0.02162 0.02194 0.02224 0.02290 0.02384 0.06561 0.06747 0.06843 0.07149 0.07333 0.08079 0.09997 0.10359 0.11911 0.12336 0.13321 0.14498 0.15480 0.15733 0.15999 0.16001 0.16002 0.16005 0.16020 0.16055 0.16193 0.16440 0.17037 0.17524 0.20958 0.22041 0.22748 0.23840 0.24232 0.25000 0.26951 0.28188 0.29359 0.33711 0.34206 0.34219 0.34313 0.34487 0.34567 0.34650 0.34792 0.35182 0.35217 0.35330 0.37460 0.42428 0.42767 0.43848 0.46463 0.46793 0.46995 0.48263 0.51273 0.51909 0.91197 0.95757 0.96391 RFO step: Lambda=-2.17472912D-07. 1 2 3 0.00225232 0.00000220 0.00000000 0.00000154 0.00000087 0.00000087 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 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 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 3.06435 3.06751 3.64287 3.57229 3.07603 3.07031 3.63562 3.58460 1.98330 2.65426 2.65482 2.66850 2.06965 2.66773 2.06858 2.68583 2.68450 2.86599 2.07051 2.07069 2.07645 2.07421 2.07978 2.09239 2.08514 2.08541 2.12638 1.81443 1.87883 1.79000 1.93439 1.90543 2.08880 1.98149 1.90840 1.79871 1.94477 1.70127 2.06568 1.90360 1.85666 2.07946 2.03587 2.16747 2.04188 2.12237 2.11852 2.04748 2.10640 2.12928 2.07268 2.10431 2.10605 2.12100 2.07394 2.08824 2.11583 2.07900 2.08836 1.84222 1.84047 1.82795 1.97797 1.98851 1.96825 1.93049 1.94916 1.94761 1.87294 1.87124 1.88899 2.90035 -1.25864 0.67072 2.79492 -1.38169 0.74251 -3.10216 0.01080 -0.73721 2.37575 1.22190 -1.94832 0.65122 -1.49663 2.93672 0.78887 -1.35468 2.78065 1.07146 -3.11339 -1.03288 -1.27682 0.82151 2.90202 3.13475 -1.05011 1.03041 3.11170 -0.06009 0.00104 3.11244 -3.11129 0.02371 0.00007 3.13507 -0.00526 3.13128 -3.11673 0.01981 0.00300 -3.14145 -3.13191 0.00683 0.00826 -3.12824 -3.11518 0.03151 -0.00706 3.13740 3.11636 -0.02237 1.52566 -2.67281 -0.55591 -1.59743 0.48729 2.60419 -0.00016 0.00009 0.00013 -0.00008 -0.00003 0.00016 -0.00006 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00002 -0.00005 -0.00006 -0.00002 0.00012 0.00007 -0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00011 0.00134 -0.00044 0.00016 0.00019 -0.00005 -0.00019 0.00012 0.00007 -0.00002 -0.00006 -0.00009 0.00004 0.00001 0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00012 -0.00030 0.00012 -0.00011 -0.00015 0.00034 0.00022 0.00020 0.00002 -0.00043 -0.00025 0.00023 -0.00034 -0.00025 -0.00077 -0.00023 0.00018 0.00005 -0.00002 -0.00012 0.00014 -0.00002 -0.00002 0.00004 0.00006 -0.00006 -0.00001 -0.00003 0.00008 -0.00006 -0.00004 0.00005 -0.00001 0.00013 -0.00001 0.00010 -0.00002 -0.00013 -0.00002 0.00002 0.00005 -0.00001 0.00000 -0.00003 -0.00003 0.00134 -0.00018 0.00139 -0.00013 0.00148 -0.00005 0.00295 0.00288 0.00310 0.00302 0.00307 0.00300 -0.00173 -0.00050 -0.00164 -0.00042 -0.00194 -0.00072 0.00001 0.00003 0.00005 -0.00009 -0.00006 -0.00005 0.00035 0.00037 0.00039 -0.00013 -0.00015 -0.00005 -0.00007 -0.00002 -0.00024 -0.00010 -0.00032 0.00015 0.00002 0.00018 0.00005 0.00015 -0.00003 0.00038 0.00020 -0.00010 0.00003 -0.00009 0.00004 -0.00006 0.00012 -0.00006 0.00012 -0.00127 -0.00123 -0.00124 -0.00127 -0.00123 -0.00124 -0.00021 0.00005 0.00037 -0.00018 -0.00008 0.00012 0.00000 -0.00003 0.00006 0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00005 0.00004 -0.00001 -0.00001 0.00001 -0.00005 0.00016 0.00003 -0.00010 0.00007 -0.00013 0.00010 0.00007 -0.00024 -0.00016 0.00009 0.00017 -0.00023 -0.00025 -0.00033 0.00012 0.00001 -0.00013 0.00008 -0.00001 -0.00008 0.00007 -0.00001 -0.00006 -0.00005 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00010 0.00010 0.00015 -0.00003 -0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00029 -0.00113 -0.00026 -0.00109 -0.00023 -0.00107 -0.00010 -0.00018 -0.00009 -0.00017 -0.00024 -0.00032 -0.00004 0.00074 0.00002 0.00080 0.00013 0.00090 -0.00034 -0.00038 -0.00026 -0.00034 -0.00038 -0.00027 -0.00027 -0.00030 -0.00019 0.00005 -0.00007 0.00013 0.00001 0.00021 0.00004 0.00013 -0.00003 -0.00022 -0.00002 -0.00011 0.00009 -0.00031 -0.00001 -0.00014 0.00016 0.00005 -0.00015 0.00014 -0.00005 0.00023 -0.00007 0.00013 -0.00017 -0.00124 -0.00121 -0.00122 -0.00114 -0.00112 -0.00112 -0.00015 0.00016 0.00170 -0.00062 0.00008 0.00030 -0.00005 -0.00023 0.00018 0.00008 -0.00001 -0.00008 -0.00006 0.00002 0.00000 0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00007 -0.00013 0.00015 -0.00021 -0.00008 0.00021 0.00032 0.00027 -0.00022 -0.00059 -0.00017 0.00040 -0.00057 -0.00050 -0.00111 -0.00011 0.00019 -0.00008 0.00006 -0.00013 0.00007 0.00005 -0.00003 -0.00001 0.00002 -0.00008 0.00006 -0.00002 0.00008 -0.00006 -0.00002 0.00002 0.00000 0.00003 0.00009 0.00025 -0.00006 -0.00022 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00105 -0.00131 0.00113 -0.00122 0.00124 -0.00111 0.00285 0.00271 0.00300 0.00286 0.00283 0.00268 -0.00176 0.00024 -0.00162 0.00038 -0.00182 0.00018 -0.00033 -0.00034 -0.00022 -0.00043 -0.00044 -0.00032 0.00008 0.00007 0.00019 -0.00008 -0.00021 0.00007 -0.00006 0.00019 -0.00020 0.00003 -0.00035 -0.00007 0.00000 0.00007 0.00013 -0.00016 -0.00004 0.00024 0.00035 -0.00005 -0.00011 0.00004 -0.00002 0.00016 0.00005 0.00007 -0.00005 -0.00251 -0.00244 -0.00245 -0.00241 -0.00234 -0.00236 3.06420 3.06767 3.64457 3.57167 3.07611 3.07061 3.63557 3.58438 1.98348 2.65434 2.65481 2.66841 2.06959 2.66775 2.06858 2.68587 2.68446 2.86599 2.07051 2.07068 2.07644 2.07418 2.07978 2.09239 2.08513 2.08543 2.12645 1.81430 1.87898 1.78979 1.93430 1.90564 2.08912 1.98176 1.90818 1.79812 1.94460 1.70167 2.06510 1.90310 1.85555 2.07935 2.03605 2.16739 2.04194 2.12224 2.11859 2.04753 2.10636 2.12927 2.07270 2.10423 2.10611 2.12097 2.07402 2.08818 2.11581 2.07901 2.08836 1.84225 1.84056 1.82820 1.97792 1.98829 1.96823 1.93050 1.94919 1.94758 1.87298 1.87121 1.88898 2.90140 -1.25995 0.67186 2.79369 -1.38044 0.74139 -3.09930 0.01351 -0.73420 2.37861 1.22473 -1.94564 0.64946 -1.49639 2.93510 0.78925 -1.35650 2.78084 1.07113 -3.11374 -1.03310 -1.27726 0.82106 2.90170 3.13482 -1.05004 1.03060 3.11162 -0.06030 0.00111 3.11238 -3.11110 0.02351 0.00010 3.13472 -0.00533 3.13127 -3.11666 0.01994 0.00284 -3.14148 -3.13168 0.00719 0.00821 -3.12835 -3.11513 0.03149 -0.00690 3.13744 3.11643 -0.02242 1.52314 -2.67525 -0.55836 -1.59985 0.48494 2.60183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000031 0.007819 0.002253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.612381e-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 1 1 1 1 2 2 2 2 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 15 3 4 7 8 5 6 7 14 16 9 10 12 17 13 18 12 13 15 19 20 21 22 23 24 25 26 1.6216 1.6233 1.9277 1.8904 1.6278 1.6247 1.9239 1.8969 1.0495 1.4046 1.4049 1.4121 1.0952 1.4117 1.0946 1.4213 1.4206 1.5166 1.0957 1.0958 1.0988 1.0976 1.1006 1.1072 1.1034 1.1036 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 3 3 3 4 4 7 5 5 5 6 6 7 1 1 2 1 1 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 2 2 2 21 21 22 11 11 11 24 24 25 1 1 1 1 1 1 2 2 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 7 8 7 8 8 6 7 14 7 14 14 2 16 16 9 10 10 12 17 17 13 18 18 13 15 15 11 19 19 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 121.8326 103.9592 107.6491 102.5593 110.8321 109.1731 119.6792 113.531 109.3432 103.0586 111.427 97.4758 118.3545 109.0684 106.379 119.144 116.6467 124.1872 116.9913 121.603 121.3825 117.3121 120.6878 121.999 118.7558 120.5681 120.6678 121.5241 118.8281 119.6472 121.2279 119.1177 119.6541 105.5513 105.4512 104.7337 113.3296 113.9332 112.7727 110.6092 111.6786 111.5896 107.3114 107.214 108.231 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 4 4 8 8 3 3 4 4 7 7 5 5 6 6 14 14 5 5 5 6 6 6 7 7 7 1 1 10 10 1 1 9 9 8 8 17 17 8 8 18 18 13 13 15 15 12 12 15 15 12 12 12 13 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 2 16 2 16 2 16 9 10 9 10 9 10 1 16 1 16 1 16 21 22 23 21 22 23 21 22 23 12 17 12 17 13 18 13 18 11 19 11 19 11 20 11 20 9 19 9 19 10 20 10 20 24 25 26 24 25 166.1777 -72.1149 38.4296 160.1369 -79.1649 42.5425 -177.7405 0.619 -42.239 136.1206 70.0099 -111.6306 37.3122 -85.7506 168.2615 45.1987 -77.6175 159.3197 61.3901 -178.3844 -59.1796 -73.1567 47.0688 166.2736 179.6078 -60.1667 59.038 178.287 -3.443 0.0596 178.3295 -178.264 1.3582 0.0039 179.6261 -0.3016 179.4089 -178.5756 1.1349 0.1716 -179.9916 -179.4453 0.3915 0.4732 -179.2349 -178.4866 1.8053 -0.4046 179.7595 178.5541 -1.2818 87.4136 -153.1408 -31.8511 -91.5262 27.9194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.21989999999988 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014377 0.000000 1.450191 4.198498 0.000000 1.450267 3.342454 2.516018 0.000000 3.244891 1.449572 4.621631 2.925775 0.000000 3.808256 1.449556 4.898402 4.406891 2.526385 0.000000 1.714500 1.712320 2.582501 2.582745 2.591058 2.581869 0.000000 1.766854 3.458563 2.591205 2.610136 3.703017 3.630218 2.700935 0.000000 2.725639 3.613440 3.827008 2.950244 3.447619 3.678749 3.474856 1.384492 0.000000 2.725359 4.393138 2.921324 3.840403 4.919903 4.247874 3.475418 1.384388 2.416007 0.000000 4.535541 5.389321 5.147121 5.171753 5.592286 4.866818 5.166198 2.768688 2.416058 2.416042 0.000000 4.023674 4.651201 4.957826 4.326274 4.550137 4.335584 4.670714 2.397680 1.394796 2.789704 1.394946 0.000000 4.023559 5.279853 4.297594 4.976097 5.746564 4.827933 4.671232 2.397652 2.789633 1.394924 1.394720 2.415811 0.000000 4.231207 1.775276 5.133955 4.497240 2.606672 2.611130 2.655380 5.065695 5.367639 5.889486 7.099568 6.422384 6.864584 0.000000 6.027017 6.678259 6.595547 6.621233 6.862005 5.974697 6.594657 4.260164 3.782051 3.781875 1.491476 2.500368 2.499915 8.371568 0.000000 2.358885 2.364686 2.707384 3.456409 3.503336 2.899876 1.028176 3.240437 4.209540 3.645460 5.550416 5.284000 4.846772 2.855397 6.935229 0.000000 2.889770 3.406566 4.186877 2.602596 2.819192 3.742708 3.554717 2.164479 1.085129 3.407289 3.391110 2.140336 3.874586 5.105319 4.639590 4.456156 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7.644126 6.898432 7.367139 1.091650 8.991874 3.096514 5.344099 6.358321 7.410350 8.175104 1.786834 1.800223 0.000000 6.484507 7.475456 6.953709 6.980080 7.548202 6.901178 7.275137 4.748587 4.266927 4.264180 2.131401 3.017579 3.013499 9.202617 1.094552 7.651251 5.081799 5.080814 3.138763 3.132512 9.652142 9.403442 9.746278 0.000000 6.502703 7.066351 6.940442 7.277262 7.446198 6.219402 6.926488 4.765772 4.522766 4.026238 2.145368 3.361893 2.656481 8.672707 1.095331 7.116858 5.455545 4.709199 3.700028 2.472292 9.096219 8.702478 9.359306 1.779513 0.000000 6.503186 6.740369 7.253999 6.967736 6.819453 5.954240 6.928636 4.766144 4.025407 4.524085 2.145477 2.655073 3.363265 8.426317 1.095248 7.342934 4.707767 5.457322 2.469735 3.701842 8.704678 8.658301 9.098601 1.779218 1.760830 0.000000 0.7957579 0.3549628 0.2946105 -18.76389 -14.04893 -9.94906 -9.94424 -9.93284 -9.93130 -9.92731 -9.92143 -9.91936 -9.90019 -7.95671 -7.94949 -5.97634 -5.97445 -5.97183 -5.96931 -5.96745 -5.96421 -1.11707 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184 185 186 187 188 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 -88.35602 -88.34907 -18.77342 -18.77072 -18.77003 -18.76389 -14.04893 -9.94906 -9.94424 -9.93284 -9.93130 -9.92731 -9.92143 -9.91936 -9.90019 -7.95671 -7.94949 -5.97634 -5.97445 -5.97183 -5.96931 -5.96745 -5.96421 -1.11707 -1.10290 -0.98969 -0.98231 -0.88652 -0.82081 -0.76328 -0.74462 -0.70602 -0.68143 -0.64408 -0.59833 -0.57994 -0.56084 -0.53216 -0.52937 -0.47308 -0.46523 -0.45019 -0.44670 -0.43543 -0.42145 -0.41617 -0.40840 -0.40218 -0.40054 -0.39666 -0.35604 -0.35443 -0.33813 -0.33220 -0.32330 -0.30846 -0.29611 -0.28078 -0.27918 -0.27787 -0.27314 -0.26803 -0.26368 -0.25043 -0.24225 -0.07289 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0.00198 -0.00869 -0.00928 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74091 1.22756 0.97511 1.00630 1.15254 0.40058 1.79961 1.79907 1.80004 0.20839 0.20837 0.20733 0.74826 0.73487 0.75320 0.44027 0.36538 0.24494 0.74092 1.22757 0.97450 1.00753 1.17136 0.32370 1.80064 1.79719 1.80082 0.20825 0.20924 0.20737 0.75706 0.70865 0.75985 0.42487 0.40191 0.23954 1.13256 0.85901 0.96056 1.02062 1.23242 1.01253 1.15874 0.45415 0.30162 0.40757 1.13258 0.85898 0.96341 1.02317 1.22194 1.22428 0.95169 0.42861 0.43988 0.25745 1.13258 0.85899 0.96249 1.02542 1.24253 1.22096 0.93452 0.47370 0.44003 0.24258 1.13256 0.85903 0.95973 1.01825 1.16555 1.08876 1.14755 0.40609 0.35117 0.40614 1.15928 0.83100 0.80188 0.87903 1.16859 0.94823 0.98979 0.49913 0.28775 0.35859 1.17423 0.81389 0.74633 0.52331 0.84694 0.88803 0.93933 0.00337 0.13656 0.05059 1.17434 0.81399 0.75666 0.52721 0.91829 0.81813 0.89963 0.06658 0.07704 0.15962 1.17434 0.81400 0.75450 0.52234 0.89531 0.84752 0.89255 0.00857 0.18834 0.14404 1.17440 0.81398 0.76583 0.34843 0.89097 0.82127 0.87962 -0.06911 0.01872 -0.13040 1.17435 0.81401 0.75345 0.54276 0.89389 0.84663 0.89407 0.07520 0.22609 0.16370 1.17435 0.81402 0.75328 0.53619 0.90171 0.83605 0.89760 0.14525 0.15000 0.17092 1.17412 0.81422 0.73377 0.75832 0.83455 0.98606 0.95987 0.09553 0.21682 0.18167 1.17414 0.81430 0.72553 0.71878 0.89487 0.92304 0.94125 0.15813 0.21267 0.24104 0.47244 0.13138 0.51092 0.18610 0.51446 0.20898 0.51826 0.22958 0.51873 0.23171 0.50156 0.20699 0.50409 0.24151 0.50061 0.21031 0.51035 0.24489 0.51302 0.25784 0.51285 0.25451 0.7865 -2.5521 3.9260 4.7482 -75.7432 -119.1015 -103.8175 3.8789 -11.0929 4.7661 23.8109 -19.5475 -4.2634 3.8789 -11.0929 4.7661 37.3430 -29.3124 13.5799 37.7586 -39.9794 38.0812 38.9647 -0.0656 -11.4847 8.1433 -2977.8307 -1329.2889 -514.7796 59.3042 -51.4637 18.7538 0.4203 -17.6538 28.5186 -737.9757 -647.1421 -308.5757 -4.5120 0.9829 -8.9428 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 0 238.21989999999988 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307595 0.000000 1.621583 4.578990 0.000000 1.623259 3.373164 2.835702 0.000000 3.640474 1.627765 5.182207 3.483426 0.000000 4.574097 1.624736 5.579683 4.909723 2.812185 0.000000 1.927724 1.923886 2.802465 2.777045 2.975153 2.784536 0.000000 1.890373 4.111606 2.839334 2.896729 3.790666 5.286309 3.111793 0.000000 2.851756 4.019564 4.133010 3.314211 3.156886 5.231607 3.685268 1.404575 0.000000 2.815900 5.340543 3.026009 4.027472 5.125180 6.343741 4.064774 1.404870 2.482744 0.000000 4.682614 6.280305 5.380661 5.472438 5.453803 7.232627 5.650244 2.793004 2.472416 2.467865 0.000000 4.154531 5.242999 5.237260 4.667128 4.208746 6.294464 4.968841 2.401509 1.412108 2.836493 1.421281 0.000000 4.132454 6.300052 4.431634 5.191735 5.813112 7.233764 5.254333 2.405526 2.843344 1.411703 1.420578 2.445550 0.000000 3.817267 1.896891 4.927510 3.195148 2.879802 2.913714 2.872134 5.139086 5.170058 6.402675 7.583825 6.512671 7.515612 0.000000 6.198623 7.636438 6.843404 6.936134 6.684711 8.501421 7.115618 4.309417 3.858367 3.856052 1.516619 2.551985 2.552645 8.998386 0.000000 2.477810 2.437536 3.096239 3.651536 3.354660 2.822269 1.049518 3.150016 3.755484 3.871704 5.385670 4.857262 4.948754 3.765504 6.785890 0.000000 2.987703 3.352852 4.506211 3.021786 2.238793 4.670507 3.509843 2.187364 1.095213 3.471161 3.469232 2.191866 3.938253 4.409622 4.742757 3.769408 0.000000 2.909364 5.741398 2.502892 4.258625 5.800606 6.672736 4.179833 2.177521 3.464274 1.094643 3.469293 3.930835 2.197472 6.662430 4.748263 3.977533 4.360736 0.000000 5.016185 5.598464 6.227924 5.314488 4.321632 6.603101 5.666247 3.396467 2.164857 3.932131 2.182005 1.095668 3.440086 6.872391 2.757550 5.582689 2.510945 5.026443 0.000000 4.983404 7.284970 4.993248 6.117122 6.876677 8.139727 6.109214 3.401469 3.939108 2.167731 2.181526 3.440364 1.095764 8.500582 2.758980 5.727313 5.033988 2.525138 4.348541 0.000000 4.789378 2.433763 5.991295 4.024617 3.062493 3.199471 3.841890 5.936525 5.750012 7.260714 8.196934 7.015535 8.282345 1.098812 9.544712 4.650795 4.853782 7.613876 7.219947 9.305964 0.000000 4.113270 2.431537 4.910229 3.721465 3.764472 2.995220 2.949887 5.642081 5.888512 6.784792 8.214522 7.254583 7.989800 1.097622 9.666021 3.790505 5.250392 6.885584 7.709253 8.909638 1.835055 0.000000 3.269522 2.423088 4.413202 2.288875 3.032013 3.771319 2.928027 4.655470 4.742727 5.921979 7.162976 6.117909 7.059222 1.100574 8.596908 3.938227 4.024364 6.173627 6.528925 8.042237 1.843861 1.830635 0.000000 6.646280 8.281588 7.275273 7.211193 7.257615 9.278538 7.769049 4.799744 4.333169 4.352850 2.169863 3.061005 3.091345 9.494798 1.107245 7.551225 5.174536 5.205885 3.163933 3.213462 10.023903 10.207324 8.989153 0.000000 6.691141 8.249126 7.125876 7.609530 7.440133 8.999841 7.560202 4.833900 4.625212 4.105352 2.180364 3.434324 2.710424 9.677430 1.103409 7.115056 5.581843 4.828308 3.762203 2.500985 10.286369 10.262272 9.310636 1.780618 0.000000 6.700085 7.672650 7.514051 7.364784 6.589658 8.441094 7.402701 4.830929 4.114552 4.611299 2.179366 2.723203 3.421712 9.123271 1.103553 7.046250 4.828736 5.573236 2.525044 3.744256 9.565578 9.845245 8.809798 1.779620 1.788081 0.000000 0.7997071 0.2822562 0.2384761 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= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 35857 LenC2= 6376 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1460.86528470953 -1460.50282252923 0.362462180294 -1461.41817762968 -0.915355100441 -1461.45150057070 -0.033322941028 -1461.73159134124 -0.280090770535 -1461.75763833804 -0.026046996807 -1461.76623315023 -0.008594812183 -1461.76697880129 -0.000745651060 -1461.76700028085 -0.000021479560 -1461.76701023149 -0.000009950640 -1461.76701130847 -0.000001076985 -1461.76702125819 -0.000009949717 -1461.76702145677 -0.000000198579 -1461.76702137743 0.000000079335 -1461.76702165154 -0.000000274104 -1461.76702166283 -0.000000011296 -1461.76702166400 -0.000000001171 -1461.76702166405 -0.000000000042 -1461.76702166408 -0.000000000032 -1461.76702166405 0.000000000032 -1461.76702166 20 1.459701653697e+03 -6.188523420497e+03 1.896423038166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09445810e-01 -1.00406669e+00 1.54461582e+00 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 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.046732850 -0.091326594 0.030266275 -0.083434865 0.063593523 0.061995615 0.004611259 0.146282064 0.102559157 -0.057056533 0.007158905 -0.160949461 0.003887317 -0.000513293 -0.176801201 0.104770598 -0.117575433 0.089820409 -0.017878237 0.018311561 0.037154080 0.022484924 -0.014377367 0.000764707 -0.002631020 -0.009605293 -0.017048967 0.005119477 0.007407460 0.016633787 0.012498216 -0.009105458 0.000807881 -0.004871080 -0.000513625 -0.006289087 -0.002348307 0.006347780 0.006430085 -0.041549962 -0.000554120 0.015650362 0.004599110 -0.006579113 0.002535256 -0.000030126 0.000700956 -0.002551041 -0.007031261 0.001631358 -0.004086403 -0.004095599 0.006108992 0.002418254 0.002070934 -0.004101259 -0.003181444 0.004187682 -0.000032062 0.003932559 -0.000184408 -0.005545307 -0.001599697 -0.001495613 0.000302970 0.005346610 -0.001650463 0.003638459 -0.001430245 0.007583678 0.001838616 -0.002862305 0.004042793 0.000662294 0.004709885 0.001668637 -0.004156015 -0.004225070 0.176801201 0.044998385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1461.90843427157 -1461.90852926242 -0.000094990854 -1461.90845668722 0.000072575202 -1461.90853056121 -0.000073873986 -1461.90853530706 -0.000004745850 -1461.90872182988 -0.000186522822 -1461.90871993915 0.000001890730 -1461.90872221239 -0.000002273236 -1461.90872213445 0.000000077932 -1461.90872223077 -0.000000096318 -1461.90872223966 -0.000000008890 -1461.90872224003 -0.000000000372 -1461.90872224010 -0.000000000064 -1461.90872224011 -0.000000000014 -1461.90872224012 -0.000000000005 -1461.90872224 15 1.456750941954e+03 -5.998474603963e+03 1.803876316928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 -88.323522 -88.321197 -18.791947 -18.790198 -18.789046 -18.788485 -14.066073 -9.978092 -9.961002 -9.953498 -9.949969 -9.945705 -9.940184 -9.938438 -9.916378 -7.914424 -7.912312 -5.934284 -5.932563 -5.932054 -5.931683 -5.930932 -5.929218 -1.002113 -0.993231 -0.907007 -0.902303 -0.824877 -0.819551 -0.747488 -0.730335 -0.714452 -0.677157 -0.628010 -0.601254 -0.587716 -0.553459 -0.512579 -0.483531 -0.470860 -0.455016 -0.448618 -0.441190 -0.433389 -0.422805 -0.419802 -0.413209 -0.404797 -0.399726 -0.396514 -0.366799 -0.357514 -0.349141 -0.334985 -0.318195 -0.280735 -0.274056 -0.272634 -0.269134 -0.264311 -0.262464 -0.260500 -0.256898 -0.252936 -0.250239 -0.141173 -0.103839 -0.095475 -0.074121 -0.066961 -0.046707 -0.025224 -0.011994 -0.007352 0.017601 0.058308 0.064396 0.077946 0.090739 0.099587 0.115901 0.131933 0.136204 0.143950 0.144900 0.147876 0.159094 0.167236 0.185026 0.192428 0.224368 0.224667 0.231472 0.238890 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15.954887 15.955887 18.407466 18.406914 17.469321 17.476621 17.469833 17.476724 17.475085 17.476880 2.555804 2.647317 2.853694 2.867037 1.876260 1.795553 1.734750 1.849541 1.627197 1.986178 2.157069 2.481971 1.474527 1.643498 1.483166 1.799356 1.925740 1.444383 1.871992 1.751652 1.789190 2.062283 1.481392 1.212535 1.618805 0.962673 1.955189 1.171337 1.098196 1.548843 1.361589 2.000060 1.919916 2.183614 2.082236 2.210478 2.070936 1.495113 2.261547 1.907525 2.216936 1.922433 3.143758 2.952663 2.421307 1.541956 2.789988 2.461830 2.601664 2.845376 2.760903 3.000280 1.457104 1.767567 1.118130 1.213217 1.310274 1.144674 1.312873 1.279414 1.142457 1.200030 1.166029 1.178036 1.219587 1.242253 1.223523 1.334044 1.383483 1.525233 1.292974 1.288857 1.195631 1.386943 1.625249 1.465001 2.084948 1.245051 1.915801 2.287309 1.658392 1.701879 1.901222 2.214988 2.086674 1.997472 1.839462 2.314112 2.191821 2.395126 2.229642 2.192369 2.195157 2.420753 2.208382 2.490041 2.534483 2.548164 3.227624 2.768869 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 0.74106 1.22734 0.97815 1.00507 1.14594 0.59707 1.79723 1.79662 1.79635 0.20919 0.20934 0.20857 0.70248 0.69152 0.69771 0.46395 0.41602 0.34136 0.74108 1.22733 0.97784 1.00583 1.16389 0.53692 1.79770 1.79557 1.79675 0.20940 0.20994 0.20836 0.70459 0.67369 0.70485 0.45417 0.44377 0.31995 1.13289 0.85884 0.98511 1.01381 1.24327 0.92693 1.08310 0.48982 0.33246 0.42994 1.13286 0.85892 0.97800 1.02144 1.14034 1.21870 0.90570 0.44572 0.50148 0.32882 1.13286 0.85893 0.97768 1.02086 1.09174 1.13949 1.03060 0.42918 0.45683 0.39976 1.13291 0.85886 0.98406 1.02025 1.18645 1.10343 0.95801 0.48627 0.42626 0.35951 1.16021 0.83008 0.88797 0.95164 1.01096 0.87180 0.90691 0.41630 0.31037 0.28508 1.17446 0.81390 0.75031 0.60014 0.77484 0.90252 0.89134 -0.02510 0.04110 0.16770 1.17440 0.81400 0.75904 0.54987 0.95706 0.85974 0.79448 0.11058 0.04408 0.15098 1.17439 0.81405 0.75626 0.54673 0.90053 0.89884 0.81293 -0.04969 0.20352 0.19638 1.17447 0.81404 0.76436 0.38614 0.91120 0.85662 0.78815 -0.13460 -0.08285 0.06816 1.17440 0.81405 0.75448 0.55759 0.90227 0.88964 0.81610 0.02569 0.21609 0.21874 1.17440 0.81406 0.75367 0.55384 0.92054 0.86969 0.81882 0.15143 0.11554 0.19319 1.17432 0.81419 0.74135 0.80902 0.82226 0.93381 0.92912 0.14119 0.17514 0.18017 1.17418 0.81434 0.72353 0.73426 0.87509 0.92886 0.93272 0.14915 0.22969 0.23407 0.48187 0.17874 0.50018 0.17885 0.50534 0.19746 0.51330 0.23528 0.51370 0.23717 0.50083 0.22028 0.49896 0.21128 0.49117 0.18264 0.50479 0.24846 0.50921 0.25934 0.50871 0.25673 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 S S O O O O N C C C C C C C C H H H H H H H H H H H 0.975041 1.028378 -0.496162 -0.531973 -0.537923 -0.516008 -0.631300 -0.091211 -0.214224 -0.253947 0.454318 -0.369038 -0.365174 -0.720579 -0.795896 0.339393 0.320967 0.297204 0.251417 0.249127 0.278889 0.289759 0.326191 0.246742 0.231452 0.234559 0.00000 1.64745012e+00 -3.31042680e-01 -3.54522145e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1874 -0.8414 -0.9011 4.3651 -78.9993 -121.7837 -110.2067 -1.4970 7.4196 5.7965 24.6639 -18.1205 -6.5435 -1.4970 7.4196 5.7965 113.9849 55.9148 -102.8479 88.8389 12.7033 -65.5784 66.5444 21.4217 -57.9166 -8.0424 -3701.7382 -1428.2816 -607.6752 -209.9224 380.8982 -258.2367 3.8241 289.9525 7.9795 -1004.8305 -907.3660 -366.0023 106.5692 149.6521 -100.2673 0 -1461.9087222 7.317E-9 5.379E-5 18.3370365,-13.4721277,-4.8649088,-1.1129856,5.5162702,4.3095428 C01 [X(C8H11N1O4S2)] 1.6474501 -0.3310427 -0.3545221 @ 0.000210470 0.000177610 0.000100907 0.000088441 0.000112543 -0.000111443 -0.000018747 -0.000122559 -0.000105287 -0.000037691 0.000009805 -0.000080463 -0.000028265 0.000031549 -0.000003130 -0.000048889 -0.000053471 0.000145270 -0.000098985 -0.000110107 0.000030788 -0.000108225 0.000035171 0.000028822 0.000047503 0.000000663 -0.000006157 0.000011701 -0.000022372 -0.000004279 0.000011873 0.000015839 0.000017167 -0.000027496 -0.000000475 -0.000010488 -0.000002497 -0.000005944 -0.000004381 0.000003539 -0.000029768 0.000017424 0.000001098 0.000003793 -0.000000599 0.000008715 -0.000026353 0.000008201 0.000001495 -0.000002713 -0.000002305 0.000000914 0.000001230 -0.000003188 0.000003569 0.000000841 0.000002170 -0.000004448 0.000000106 0.000000616 0.000006479 -0.000003308 -0.000004084 -0.000003629 -0.000008168 -0.000012049 -0.000009638 0.000000261 -0.000009279 -0.000006212 -0.000009301 -0.000002650 -0.000001273 0.000007528 -0.000003601 0.000000195 -0.000002399 0.000012019 238.21989999999988 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000084575 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H11NO4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.21989999999988 0 1 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12820.inp" -scrdir="/scratch/" chk=000084575-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 000084575 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 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000252 0.000077 0.155967 0.033925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.439415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1275.9386540438 188 428 188 65 65 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 26 26 26 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 0 238.21989999999988 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.307594 0.000000 1.621582 4.578989 0.000000 1.623259 3.373164 2.835702 0.000000 3.640474 1.627765 5.182207 3.483426 0.000000 4.574097 1.624736 5.579683 4.909722 2.812185 0.000000 1.927723 1.923886 2.802465 2.777045 2.975153 2.784536 0.000000 1.890374 4.111606 2.839334 2.896729 3.790666 5.286310 3.111793 0.000000 2.851757 4.019563 4.133010 3.314212 3.156886 5.231607 3.685268 1.404575 0.000000 2.815900 5.340543 3.026009 4.027472 5.125180 6.343741 4.064774 1.404870 2.482744 0.000000 4.682614 6.280305 5.380661 5.472439 5.453803 7.232627 5.650244 2.793004 2.472416 2.467865 0.000000 4.154531 5.242998 5.237259 4.667128 4.208746 6.294464 4.968841 2.401508 1.412108 2.836493 1.421281 0.000000 4.132454 6.300052 4.431634 5.191736 5.813112 7.233764 5.254333 2.405526 2.843345 1.411703 1.420578 2.445550 0.000000 3.817267 1.896891 4.927510 3.195148 2.879802 2.913714 2.872134 5.139086 5.170058 6.402675 7.583824 6.512670 7.515612 0.000000 6.198624 7.636438 6.843404 6.936135 6.684712 8.501422 7.115619 4.309417 3.858368 3.856052 1.516619 2.551986 2.552645 8.998386 0.000000 2.477809 2.437536 3.096239 3.651536 3.354660 2.822269 1.049518 3.150016 3.755483 3.871704 5.385669 4.857261 4.948754 3.765503 6.785890 0.000000 2.987703 3.352852 4.506210 3.021786 2.238792 4.670506 3.509843 2.187364 1.095213 3.471161 3.469232 2.191867 3.938254 4.409621 4.742757 3.769407 0.000000 2.909364 5.741397 2.502892 4.258625 5.800605 6.672736 4.179833 2.177521 3.464273 1.094642 3.469293 3.930834 2.197471 6.662430 4.748263 3.977533 4.360735 0.000000 5.016186 5.598463 6.227923 5.314489 4.321631 6.603100 5.666247 3.396467 2.164857 3.932131 2.182004 1.095668 3.440086 6.872390 2.757550 5.582688 2.510945 5.026442 0.000000 4.983404 7.284970 4.993248 6.117122 6.876678 8.139727 6.109214 3.401469 3.939109 2.167732 2.181527 3.440364 1.095764 8.500582 2.758980 5.727313 5.033988 2.525138 4.348542 0.000000 4.789378 2.433763 5.991294 4.024617 3.062493 3.199471 3.841890 5.936525 5.750012 7.260714 8.196934 7.015535 8.282346 1.098812 9.544712 4.650795 4.853781 7.613876 7.219947 9.305964 0.000000 4.113270 2.431537 4.910230 3.721465 3.764472 2.995220 2.949887 5.642082 5.888512 6.784793 8.214522 7.254583 7.989801 1.097622 9.666021 3.790506 5.250392 6.885584 7.709253 8.909639 1.835054 0.000000 3.269521 2.423088 4.413202 2.288875 3.032013 3.771319 2.928027 4.655469 4.742727 5.921979 7.162975 6.117909 7.059222 1.100574 8.596907 3.938227 4.024363 6.173627 6.528924 8.042237 1.843861 1.830635 0.000000 6.646280 8.281588 7.275272 7.211193 7.257615 9.278538 7.769049 4.799743 4.333168 4.352850 2.169862 3.061005 3.091345 9.494797 1.107244 7.551224 5.174536 5.205885 3.163933 3.213462 10.023903 10.207324 8.989152 0.000000 6.691142 8.249125 7.125876 7.609531 7.440133 8.999841 7.560202 4.833900 4.625212 4.105352 2.180364 3.434324 2.710424 9.677430 1.103409 7.115055 5.581843 4.828308 3.762203 2.500985 10.286369 10.262272 9.310636 1.780618 0.000000 6.700085 7.672650 7.514051 7.364784 6.589658 8.441094 7.402701 4.830928 4.114552 4.611299 2.179366 2.723203 3.421712 9.123270 1.103553 7.046249 4.828736 5.573235 2.525044 3.744256 9.565577 9.845245 8.809797 1.779620 1.788081 0.000000 C8H11NO4S2 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 0 238.21989999999988 AuxInfo=1/0/N:15,14,12,13,9,10,11,8,7,5,6,3,4,2,1/E:(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,12.1,13.1/rA:26SSO1O1O1O1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1s2;s1;s8;s8;;s9s11;s10s11;s2;s11;s7;s9;s10;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7997071 0.2822562 0.2384761 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= 7260 NPrTT= 35857 LenC2= 6376 LenP2D= 20005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.46D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1460.93226090260 -1459.69449565932 1.237765243285 -1460.77697096565 -1.082475306337 -1460.74343119921 0.033539766445 -1461.73141391720 -0.987982717990 -1461.70528614548 0.026127771722 -1461.75036778740 -0.045081641924 -1461.90703855526 -0.156670767859 -1461.90232419624 0.004714359017 -1461.90810944705 -0.005785250805 -1461.90864215411 -0.000532707058 -1461.90866681817 -0.000024664063 -1461.90867105583 -0.000004237665 -1461.90864931426 0.000021741573 -1461.90864657554 0.000002738718 -1461.90864971714 -0.000003141597 -1461.90864952776 0.000000189376 -1461.90864975121 -0.000000223446 -1461.90864976844 -0.000000017227 -1461.90864976941 -0.000000000977 -1461.90864976955 -0.000000000132 -1461.90864976961 -0.000000000063 -1461.90864976958 0.000000000025 -1461.90864977 23 1.456751232194e+03 -5.998475203663e+03 1.803876667657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.87D-15 1.23D-09 XBig12= 5.20D+02 8.74D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.87D-15 1.23D-09 XBig12= 3.07D+02 3.56D+00. 78 vectors produced by pass 2 Test12= 9.87D-15 1.23D-09 XBig12= 2.12D+00 1.66D-01. 78 vectors produced by pass 3 Test12= 9.87D-15 1.23D-09 XBig12= 1.53D-03 4.00D-03. 67 vectors produced by pass 4 Test12= 9.87D-15 1.23D-09 XBig12= 4.47D-07 6.95D-05. 10 vectors produced by pass 5 Test12= 9.87D-15 1.23D-09 XBig12= 3.09D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 9.87D-15 1.23D-09 XBig12= 3.92D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.801 -1.340 156.794 5.485 -11.303 115.099 406.853 -32.252 420.252 -7.533 -56.639 312.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1191.600S 2017-06-14T17:22:47.000+02:00 -88.32352 -88.32118 -18.79194 -18.79019 -18.78902 -18.78846 -14.06606 -9.97811 -9.96100 -9.95351 -9.94998 -9.94571 -9.94019 -9.93844 -9.91638 -7.91442 -7.91230 -5.93428 -5.93256 -5.93204 -5.93168 -5.93092 -5.92920 -1.00210 -0.99323 -0.90700 -0.90230 -0.82488 -0.81955 -0.74749 -0.73034 -0.71446 -0.67716 -0.62801 -0.60125 -0.58772 -0.55346 -0.51258 -0.48352 -0.47085 -0.45502 -0.44861 -0.44119 -0.43339 -0.42280 -0.41980 -0.41321 -0.40480 -0.39973 -0.39651 -0.36680 -0.35752 -0.34914 -0.33499 -0.31819 -0.28072 -0.27404 -0.27263 -0.26912 -0.26430 -0.26247 -0.26049 -0.25690 -0.25293 -0.25024 -0.14117 -0.10384 -0.09547 -0.07413 -0.06696 -0.04670 -0.02522 -0.01200 -0.00731 0.01760 0.05830 0.06439 0.07794 0.09073 0.09959 0.11590 0.13193 0.13620 0.14396 0.14491 0.14788 0.15909 0.16724 0.18502 0.19241 0.22438 0.22467 0.23148 0.23889 0.24572 0.25992 0.26259 0.28117 0.30221 0.31262 0.32425 0.33245 0.33676 0.34961 0.36397 0.36679 0.38495 0.38609 0.39137 0.39777 0.41623 0.42710 0.44519 0.44823 0.46853 0.47305 0.48891 0.50072 0.54282 0.54621 0.56454 0.58606 0.59273 0.60609 0.62192 0.63176 0.63959 0.65549 0.67976 0.68915 0.70525 0.71749 0.73395 0.74690 0.76988 0.77744 0.78581 0.79493 0.83237 0.85599 0.86867 0.87877 0.90166 0.90884 0.91251 0.94596 0.96982 0.98508 0.99029 1.02217 1.04757 1.05081 1.06469 1.06848 1.12708 1.13766 1.16988 1.20822 1.24857 1.30423 1.37523 1.39748 1.43755 1.45963 1.56171 5.00313 5.02460 5.03380 5.03939 5.07420 5.14563 7.16372 7.37093 22.25582 22.49710 22.50498 22.53977 22.58218 22.62447 22.67059 22.75005 31.35711 41.37875 41.39969 41.41128 41.42996 191.37586 191.60530 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 S S O O O O N C C C C C C C C H H H H H H H H H H H 0.975317 1.028625 -0.496157 -0.532037 -0.538016 -0.516018 -0.631492 -0.091592 -0.214155 -0.253853 0.454149 -0.368882 -0.365070 -0.720543 -0.795839 0.339410 0.320954 0.297218 0.251370 0.249094 0.278868 0.289738 0.326171 0.246738 0.231448 0.234555 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 S S O O O O N C C C C C C C C 0.975317 1.028625 -0.496157 -0.532037 -0.538016 -0.516018 -0.292082 -0.091592 0.106799 0.043365 0.454149 -0.117512 -0.115976 0.174234 -0.083099 0.00000 -1.62321426e+00 -5.51544482e-01 1.04760391e-01 2.27800756e+02 -1.33961651e+00 1.56794002e+02 5.48516505e+00 -1.13026141e+01 1.15098651e+02 -9.1683 -5.0180 -0.0022 -0.0015 -0.0013 5.8374 15.4552 31.5025 41.8667 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0510 31.2991 41.8471 60.1513 100.0752 112.1427 118.4109 149.6806 163.7636 179.0038 186.7641 214.8356 240.1443 252.0878 276.6369 297.3348 323.6809 346.7288 349.9959 376.2146 403.9963 405.9666 431.8192 463.0489 502.6170 566.6637 579.2969 619.7556 699.2060 739.3830 775.0949 813.9295 818.8888 825.9663 844.4577 905.3935 950.1687 962.7147 982.3174 986.9139 992.1857 1001.2949 1044.7808 1046.3489 1049.8259 1125.7981 1170.6835 1193.8813 1219.9368 1305.3923 1314.8480 1381.4953 1393.3061 1400.8130 1406.8361 1427.7261 1470.0289 1471.5844 1473.8021 1588.8631 1590.1468 2982.8527 3018.8048 3065.8513 3096.0543 3138.2548 3140.3289 3154.6158 3165.7949 3168.0257 3192.8504 3279.3266 1.0143 4.3846 5.7964 5.5693 5.3860 6.7103 7.2130 4.8494 12.2018 5.8885 1.1407 5.4949 5.2456 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