Gaussian 09 GINC-KIMIK2025 CBGUSER 000297999 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.21299999999985 0 1 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18676.inp" -scrdir="/scratch/" chk=000297999.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000297999 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 5 6 6 10 10 8 9 19 20 10 13 14 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 30 1.4861 1.7814 1.8518 1.441 1.3902 1.2078 1.395 1.3934 1.1002 1.1009 1.4802 1.405 1.4031 1.3985 1.0916 1.3998 1.0956 1.4004 1.0885 1.3987 1.0888 1.3962 1.0937 1.3967 1.093 1.0896 1.3995 1.0896 1.3994 1.0895 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 6 1 1 8 1 1 1 2 2 19 10 10 13 5 5 11 5 5 12 2 2 4 8 8 15 9 9 15 7 7 16 7 7 17 11 11 12 13 13 18 14 14 18 16 16 17 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 10 8 9 9 2 19 20 19 20 20 13 14 14 11 21 21 12 22 22 4 7 7 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 17 30 30 107.4457 104.7951 98.1766 117.2698 118.7367 119.7892 121.3534 98.5266 111.5915 115.9245 108.8037 111.8302 109.5954 117.9422 121.7 120.3559 119.1973 120.7582 120.043 119.2962 120.173 120.5305 120.8716 110.0502 129.0736 119.9816 120.0093 120.0089 119.9015 119.9306 120.1678 119.6446 119.6415 120.7137 119.6378 119.7532 120.6088 120.2697 119.8228 119.9074 120.0251 119.9037 120.071 120.0565 119.9089 120.0345 120.2795 119.8543 119.8661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 3 3 3 5 5 5 10 10 10 6 6 1 1 9 9 1 1 8 8 13 13 14 14 10 10 14 14 10 10 13 13 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 24 7 7 25 25 7 7 26 26 13 13 28 28 14 14 29 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 2 19 20 2 19 20 1 19 20 4 7 11 21 11 21 12 22 12 22 2 4 2 4 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 176.2608 -7.6774 67.865 -116.0732 160.0553 45.8593 -80.5408 -89.3829 156.4211 30.021 153.8206 -89.8119 31.3898 -1.6211 179.0894 175.8511 -4.6068 -0.1466 179.3955 -175.7914 4.3995 0.1648 -179.6443 171.8825 -7.3319 -8.6176 172.168 179.8055 -0.0337 0.2986 -179.5406 -179.7434 0.0842 -0.2554 179.5722 0.0179 179.8697 -179.5275 0.3243 -0.0543 -179.9448 179.7541 -0.1364 0.0898 179.9825 -179.762 0.1307 -0.0715 -179.9641 179.8188 -0.0738 -0.1594 179.991 179.678 -0.1716 0.0733 179.935 -179.7528 0.1089 -0.0212 -179.9144 179.8282 -0.065 0.0647 179.9579 -179.7968 0.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8183 LenP2D= 26261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.60D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00318 0.00592 0.00968 0.01039 0.01717 0.01738 0.02038 0.02054 0.02078 0.02090 0.02094 0.02095 0.02097 0.02103 0.02105 0.02107 0.02113 0.02115 0.02120 0.02121 0.02142 0.02277 0.02380 0.05330 0.05951 0.06776 0.07939 0.08331 0.11786 0.13795 0.14610 0.15951 0.15987 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16018 0.16120 0.19026 0.21992 0.22000 0.22015 0.22055 0.22221 0.23561 0.24489 0.24708 0.25006 0.25548 0.25735 0.26541 0.27990 0.33568 0.33680 0.34176 0.34388 0.34480 0.34611 0.34745 0.34860 0.34866 0.34876 0.34954 0.34993 0.35558 0.39394 0.41445 0.41643 0.41789 0.41833 0.44284 0.45174 0.45500 0.45777 0.45833 0.46042 0.46308 0.46423 0.47005 0.50243 0.96100 RFO step: Lambda=-1.33561618D-07. 1 2 0.00133242 0.00000067 0.00000046 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 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 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 3.16598 3.59425 3.76684 2.71672 2.70703 2.35878 2.65940 2.65301 2.07637 2.08135 2.80557 2.68431 2.68372 2.67547 2.07117 2.67059 2.07470 2.67374 2.07001 2.67548 2.06998 2.66296 2.06906 2.66530 2.06590 2.07060 2.67561 2.06944 2.67507 2.06959 2.07062 1.82425 1.74456 1.68182 2.04659 2.10731 2.02618 2.14868 1.94743 1.79753 1.81700 1.91157 1.98475 1.99475 2.05413 2.13422 2.09483 2.06050 2.11814 2.10455 2.06294 2.07336 2.14687 2.13069 1.94138 2.21080 2.09591 2.08843 2.09885 2.09651 2.09085 2.09582 2.09337 2.07257 2.11725 2.08992 2.08409 2.10915 2.10158 2.09037 2.09121 2.09478 2.09301 2.09539 2.09747 2.09173 2.09398 2.09599 2.09367 2.09352 -3.02664 0.06806 1.47562 -1.71286 -2.97395 1.26034 -0.82630 -1.12380 3.11049 1.02385 1.91149 -2.39293 -0.13734 0.10125 -3.06577 3.11662 -0.02190 0.02530 -3.11321 -3.11655 0.01797 -0.02307 3.11144 -3.13188 -0.01715 0.00756 3.12229 3.14155 -0.00047 0.00206 -3.13996 -3.14064 -0.00731 -0.00124 3.13208 -0.01133 3.13351 3.12721 -0.01114 0.00685 -3.13701 -3.12735 0.01197 -0.00373 -3.13847 3.13460 -0.00014 0.00604 3.14078 -3.13327 0.00147 -0.00127 -3.14118 3.14076 0.00085 -0.00035 3.13889 -3.13356 0.00569 -0.00033 -3.13994 3.13958 -0.00004 0.00115 3.14076 -3.13810 0.00151 0.00005 0.00007 0.00007 -0.00008 -0.00007 -0.00014 0.00000 0.00000 0.00001 0.00001 0.00007 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -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 -0.00002 0.00005 0.00006 -0.00001 0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 -0.00021 -0.00013 0.00041 -0.00016 0.00002 -0.00008 0.00002 0.00003 0.00000 0.00003 0.00010 0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00019 0.00004 -0.00006 -0.00001 0.00004 -0.00004 0.00025 -0.00007 -0.00016 -0.00010 0.00007 0.00001 -0.00005 0.00009 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00011 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00058 0.00035 0.00037 0.00013 -0.00043 -0.00039 -0.00030 -0.00040 -0.00036 -0.00028 -0.00053 -0.00053 -0.00055 0.00000 0.00009 -0.00017 -0.00016 0.00009 0.00010 0.00019 0.00002 -0.00005 -0.00022 -0.00019 -0.00009 -0.00014 -0.00004 0.00010 -0.00006 0.00005 -0.00010 -0.00003 -0.00007 0.00002 -0.00002 -0.00006 -0.00009 -0.00006 -0.00009 -0.00001 -0.00011 0.00016 0.00006 -0.00001 0.00002 0.00002 0.00005 0.00004 0.00002 0.00014 0.00012 -0.00009 -0.00004 0.00006 0.00012 -0.00004 0.00002 0.00000 0.00006 0.00007 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00006 -0.00002 0.00025 0.00040 0.00034 -0.00023 -0.00013 -0.00013 -0.00005 -0.00003 0.00003 0.00000 0.00007 -0.00004 -0.00007 0.00002 -0.00003 -0.00004 0.00000 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00011 0.00024 0.00012 0.00016 0.00017 -0.00018 0.00001 -0.00020 0.00012 0.00012 -0.00001 0.00016 -0.00020 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00005 -0.00001 -0.00007 0.00008 0.00011 -0.00016 0.00004 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00110 0.00112 0.00082 0.00085 0.00020 0.00023 0.00036 0.00015 0.00019 0.00031 -0.00047 -0.00044 -0.00059 0.00020 -0.00007 0.00001 -0.00008 -0.00001 -0.00010 -0.00013 0.00015 -0.00010 0.00018 0.00005 -0.00023 -0.00001 -0.00029 -0.00004 0.00006 0.00002 0.00012 -0.00003 -0.00009 -0.00009 -0.00015 0.00010 0.00002 0.00019 0.00011 0.00012 0.00039 -0.00017 0.00010 -0.00008 -0.00018 0.00000 -0.00010 -0.00003 0.00006 -0.00030 -0.00021 0.00007 0.00008 -0.00003 -0.00002 0.00007 -0.00001 0.00013 0.00006 -0.00010 -0.00001 -0.00010 -0.00002 0.00002 -0.00006 0.00010 0.00001 0.00004 0.00027 0.00076 -0.00038 -0.00012 -0.00020 -0.00003 0.00001 0.00003 0.00003 0.00017 -0.00003 -0.00005 0.00003 -0.00002 -0.00003 -0.00001 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00044 0.00016 0.00011 0.00017 -0.00015 -0.00003 0.00005 0.00005 -0.00004 -0.00011 0.00023 -0.00019 -0.00007 0.00009 -0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00005 0.00003 0.00000 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00168 0.00147 0.00119 0.00098 -0.00023 -0.00015 0.00005 -0.00025 -0.00017 0.00004 -0.00100 -0.00098 -0.00114 0.00019 0.00002 -0.00015 -0.00024 0.00008 -0.00001 0.00006 0.00017 -0.00015 -0.00004 -0.00014 -0.00032 -0.00015 -0.00033 0.00006 0.00001 0.00007 0.00002 -0.00006 -0.00017 -0.00007 -0.00018 0.00004 -0.00006 0.00013 0.00002 0.00010 0.00027 -0.00001 0.00016 -0.00009 -0.00016 0.00002 -0.00005 0.00001 0.00008 -0.00016 -0.00009 -0.00002 0.00004 0.00003 0.00009 0.00003 0.00001 0.00014 0.00012 -0.00003 0.00002 -0.00008 -0.00004 0.00002 -0.00003 0.00004 -0.00001 3.16602 3.59452 3.76760 2.71633 2.70691 2.35858 2.65937 2.65301 2.07639 2.08138 2.80574 2.68428 2.68367 2.67550 2.07115 2.67056 2.07469 2.67371 2.07001 2.67551 2.06997 2.66297 2.06907 2.66528 2.06592 2.07060 2.67560 2.06943 2.67506 2.06960 2.07062 1.82413 1.74500 1.68198 2.04669 2.10748 2.02604 2.14865 1.94748 1.79758 1.81696 1.91146 1.98498 1.99456 2.05406 2.13431 2.09482 2.06051 2.11818 2.10449 2.06296 2.07331 2.14689 2.13069 1.94128 2.21089 2.09591 2.08843 2.09884 2.09651 2.09087 2.09580 2.09338 2.07260 2.11720 2.08993 2.08410 2.10913 2.10157 2.09037 2.09123 2.09477 2.09300 2.09541 2.09748 2.09172 2.09398 2.09597 2.09370 2.09351 -3.02496 0.06953 1.47682 -1.71188 -2.97418 1.26019 -0.82624 -1.12404 3.11032 1.02389 1.91049 -2.39391 -0.13848 0.10144 -3.06574 3.11646 -0.02213 0.02538 -3.11322 -3.11649 0.01814 -0.02322 3.11140 -3.13202 -0.01747 0.00740 3.12196 -3.14158 -0.00046 0.00213 -3.13994 -3.14070 -0.00748 -0.00132 3.13190 -0.01129 3.13344 3.12733 -0.01112 0.00696 -3.13674 -3.12736 0.01213 -0.00381 -3.13863 3.13462 -0.00019 0.00606 3.14087 -3.13343 0.00138 -0.00129 -3.14114 3.14079 0.00094 -0.00032 3.13890 -3.13342 0.00580 -0.00035 -3.13992 3.13949 -0.00007 0.00116 3.14073 -3.13806 0.00151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000022 0.004779 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.772298e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 4 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 5 6 6 10 10 8 9 19 20 10 13 14 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 30 1.6754 1.902 1.9933 1.4376 1.4325 1.2482 1.4073 1.4039 1.0988 1.1014 1.4846 1.4205 1.4202 1.4158 1.096 1.4132 1.0979 1.4149 1.0954 1.4158 1.0954 1.4092 1.0949 1.4104 1.0932 1.0957 1.4159 1.0951 1.4156 1.0952 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 3 3 5 6 1 1 8 1 1 1 2 2 19 10 10 13 5 5 11 5 5 12 2 2 4 8 8 15 9 9 15 7 7 16 7 7 17 11 11 12 13 13 18 14 14 18 16 16 17 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 6 6 10 8 9 9 2 19 20 19 20 20 13 14 14 11 21 21 12 22 22 4 7 7 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 17 30 30 104.5221 99.956 96.3612 117.2609 120.7401 116.0916 123.1103 111.5793 102.9909 104.1063 109.5249 113.7176 114.2905 117.693 122.2817 120.0252 118.0577 121.3604 120.5817 118.1977 118.7947 123.0063 122.0796 111.2327 126.6694 120.0866 119.6581 120.2551 120.1211 119.797 120.0818 119.9412 118.7493 121.3095 119.7436 119.4094 120.8452 120.4117 119.7694 119.8177 120.0221 119.9207 120.0571 120.1763 119.8475 119.9761 120.0915 119.9586 119.9498 -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 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 3 3 6 6 3 3 3 5 5 5 10 10 10 6 6 1 1 9 9 1 1 8 8 13 13 14 14 10 10 14 14 10 10 13 13 5 5 21 21 5 5 22 22 8 8 23 23 9 9 24 24 7 7 25 25 7 7 26 26 13 13 28 28 14 14 29 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 2 19 20 2 19 20 1 19 20 4 7 11 21 11 21 12 22 12 22 2 4 2 4 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 -173.4137 3.8997 84.5471 -98.1396 -170.3945 72.2124 -47.3433 -64.3888 178.2181 58.6624 109.5205 -137.105 -7.8688 5.8012 -175.6555 178.569 -1.2546 1.4497 -178.3738 -178.5653 1.0295 -1.3221 178.2726 -179.4437 -0.9825 0.433 178.8941 -180.0025 -0.0266 0.118 -179.9062 -179.9451 -0.4189 -0.0713 179.4549 -0.6492 179.5367 179.1757 -0.6383 0.3926 -179.7376 -179.1839 0.6859 -0.2134 -179.8209 179.5995 -0.0079 0.3463 179.9536 -179.5231 0.0842 -0.0727 -179.9761 179.9521 0.0487 -0.0203 179.8452 -179.5396 0.3259 -0.0188 -179.9053 179.8844 -0.002 0.0656 179.9521 -179.7997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.509317 0.000000 1.486095 3.731248 0.000000 4.335434 2.261526 5.303843 0.000000 1.781364 3.234560 2.639896 4.513603 0.000000 1.851770 1.440960 2.653866 2.681494 2.746020 0.000000 4.747741 2.352622 6.065928 2.429737 5.070005 3.698453 0.000000 2.740244 3.171128 3.919617 4.212005 1.395033 3.246535 4.396543 0.000000 2.753381 4.530673 2.931831 5.568648 1.393392 3.776442 6.401185 2.431145 0.000000 3.804785 1.390205 4.979743 1.207777 4.159992 2.417586 1.480245 3.767693 5.402375 0.000000 4.042338 4.455531 5.048868 5.085521 2.409429 4.515414 5.326062 1.398502 2.802424 4.805850 0.000000 4.052895 5.506530 4.329939 6.255105 2.410336 4.911250 7.070654 2.804353 1.399779 6.170779 2.427413 0.000000 6.044230 3.646203 7.349451 2.918983 6.155834 4.875745 1.404983 5.320795 7.422443 2.472678 6.004333 7.925086 0.000000 4.740506 2.702995 6.103936 3.659944 5.264297 4.137960 1.403069 4.627059 6.654578 2.518415 5.643310 7.395994 2.436194 0.000000 4.558010 5.473492 5.211517 6.044473 2.778864 5.211148 6.608534 2.423738 2.422342 5.917286 1.400450 1.398690 7.299032 6.961386 0.000000 7.095839 4.770246 8.460944 4.311441 7.209442 6.102302 2.421530 6.265728 8.508289 3.759722 6.862550 8.954852 1.396182 2.804638 8.217822 0.000000 6.028768 4.097497 7.409257 4.842157 6.468307 5.533040 2.420208 5.691268 7.850538 3.789898 6.550919 8.492639 2.803785 1.396667 7.921324 2.427394 0.000000 7.088419 4.948607 8.486212 5.101812 7.343869 6.375094 2.791433 6.425205 8.697201 4.271141 7.106834 9.210139 2.421474 2.422188 8.499808 1.399541 1.399440 0.000000 2.477687 2.075772 2.830699 3.077073 3.709730 1.100208 4.165455 4.331800 4.609000 2.918990 5.607388 5.825449 5.326403 4.561429 6.245134 6.540875 5.936958 6.797406 0.000000 2.534472 2.113799 3.152014 2.367556 2.784918 1.100902 3.998254 3.206199 3.599507 2.569438 4.252996 4.557955 4.957822 4.724051 4.828838 6.279873 6.097985 6.761466 1.798576 0.000000 2.879828 2.530087 4.277793 3.689775 2.166855 3.079137 3.408781 1.091592 3.420724 3.019257 2.162396 3.895921 4.369871 3.563645 3.413505 5.248639 4.602234 5.345734 4.132871 3.226134 0.000000 2.893236 4.996466 2.491966 6.097636 2.162534 4.006288 7.074949 3.420769 1.095627 5.977203 3.898007 2.172083 8.165600 7.300424 3.419208 9.295766 8.549213 9.465645 4.628248 3.891368 4.321240 0.000000 4.898693 4.883136 6.025361 5.301253 3.398421 5.197804 5.265827 2.159439 3.890871 4.998134 1.088455 3.412708 5.736830 5.593571 2.161187 6.444536 6.318576 6.709686 6.297266 4.931430 2.489394 4.986455 0.000000 4.912327 6.513562 4.930153 7.187154 3.398566 5.799007 8.132191 3.893167 2.160047 7.182075 3.414401 1.088816 8.968181 8.477324 2.161593 10.015491 9.580828 10.294084 6.637875 5.392681 4.984729 2.499621 4.312093 0.000000 6.382155 4.012914 7.599713 2.625085 6.364563 5.024134 2.165673 5.559762 7.528287 2.663561 6.130834 7.957753 1.093710 3.423447 7.333096 2.169187 3.897429 3.417706 5.459348 4.879103 4.742235 8.263036 5.866712 8.951773 0.000000 3.977402 2.344937 5.298117 3.943914 4.740637 3.670458 2.164579 4.322913 6.126471 2.740962 5.490380 6.998359 3.423878 1.093015 6.727232 3.897611 2.167936 3.416916 4.051827 4.451818 3.340124 6.676903 5.616853 8.060991 4.320685 0.000000 5.647300 6.466310 6.268547 6.861535 3.868429 6.249782 7.410925 3.409819 3.409529 6.794471 2.160119 2.159440 7.969207 7.797429 1.089565 8.822171 8.668698 9.144720 7.287735 5.799338 4.311562 4.319859 2.486688 2.489115 7.948437 7.641612 0.000000 8.090285 5.746239 9.444632 4.987659 8.104584 7.023108 3.410225 7.104448 9.359675 4.628795 7.570059 9.715590 2.157180 3.894239 8.901701 1.089607 3.414286 2.161985 7.455792 7.097022 6.130882 10.176994 7.056721 10.755017 2.498015 4.987212 9.420824 0.000000 6.369851 4.735231 7.717042 5.788855 6.905104 6.128612 3.408657 6.186726 8.276155 4.672542 7.063059 8.948444 3.893243 2.157557 8.411184 3.413926 1.089469 2.161391 6.496425 6.809752 5.126309 8.939269 6.851892 10.027382 4.986890 2.496437 9.164790 4.312868 0.000000 8.080942 6.010563 9.487234 6.174617 8.318264 7.443732 3.882048 7.354850 9.665300 5.361701 7.961858 10.132575 3.408517 3.409243 9.361868 2.160507 2.160542 1.090615 7.855592 7.846468 6.279749 10.453721 7.483974 11.214515 4.318274 4.317216 9.953647 2.488420 2.487843 0.000000 0.6751913 0.2095014 0.1862760 -9.97655 -9.93895 -9.93248 -9.92814 -9.92722 -9.92716 -9.92467 -9.92464 -9.92323 -9.91941 -9.91904 -9.91848 -9.91787 -7.80467 -5.82530 -5.82269 -5.81506 -1.05140 -0.98154 -0.96689 -0.80978 -0.80486 -0.74466 -0.72046 -0.70205 -0.69572 -0.68807 -0.62423 -0.58879 -0.56942 -0.56675 -0.53934 -0.53413 -0.50720 -0.48487 -0.45901 -0.45521 -0.44484 -0.42503 -0.42379 -0.41412 -0.40898 -0.40640 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AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854474 0.000000 1.675364 4.094641 0.000000 4.128135 2.347204 4.894854 0.000000 1.901997 3.262495 2.832403 3.601388 0.000000 1.993325 1.437625 2.816905 2.765220 2.903627 0.000000 4.920179 2.407626 6.240259 2.444506 4.511757 3.739649 0.000000 2.886935 3.382665 4.152256 3.737420 1.407293 3.606961 3.940269 0.000000 2.817327 4.304246 2.963231 4.007636 1.403911 3.705512 5.447026 2.471825 0.000000 3.824413 1.432499 4.942520 1.248215 3.543650 2.450593 1.484645 3.422837 4.354428 0.000000 4.194249 4.495468 5.240426 4.216349 2.420597 4.799996 4.451857 1.415798 2.841234 4.139263 0.000000 4.144920 5.219888 4.362860 4.457692 2.417251 4.873298 5.821340 2.841335 1.413213 4.933788 2.456516 0.000000 6.092500 3.717288 7.316685 2.901648 5.365286 4.926974 1.420475 4.686196 6.087076 2.486378 4.794658 6.165226 0.000000 5.182726 2.765216 6.678182 3.712027 5.061849 4.198909 1.420164 4.355285 6.217809 2.544249 5.032997 6.701304 2.460378 0.000000 4.687787 5.296305 5.322586 4.548292 2.787116 5.325110 5.379365 2.452511 2.451493 4.836626 1.414884 1.415802 5.563849 6.182590 0.000000 7.247726 4.857140 8.578959 4.309653 6.507210 6.171077 2.449830 5.632519 7.298462 3.787747 5.618340 7.280197 1.409177 2.834446 6.491429 0.000000 6.504447 4.175613 8.043569 4.890327 6.260662 5.608812 2.448187 5.361572 7.408206 3.825412 5.822908 7.738813 2.830683 1.410416 7.028058 2.453241 0.000000 7.425960 5.040997 8.899946 5.131212 6.896650 6.456919 2.826564 5.926811 7.886702 4.310390 6.085187 7.997189 2.446836 2.449560 7.166932 1.415869 1.415585 0.000000 2.483008 2.080847 3.031602 3.651640 3.843544 1.098767 4.433730 4.579562 4.624064 3.268431 5.838867 5.872586 5.685045 4.686954 6.386479 6.867020 6.069170 7.030954 0.000000 2.501318 2.133926 2.825765 2.332686 2.954177 1.101403 4.018843 3.830978 3.349860 2.555329 4.810292 4.438886 4.977999 4.787235 5.060613 6.327691 6.179393 6.838176 1.848250 0.000000 3.031651 3.115029 4.560200 4.012663 2.187952 3.632460 3.587142 1.096016 3.462900 3.353210 2.187391 3.937253 4.498495 3.656797 3.449075 5.292584 4.600999 5.337099 4.480401 4.132611 0.000000 2.868066 4.679986 2.374117 4.436389 2.158968 3.765152 6.132227 3.446794 1.097883 4.881277 3.938058 2.211982 6.836398 6.913259 3.465561 8.116550 8.181930 8.718100 4.518692 3.282136 4.342228 0.000000 5.063392 5.020240 6.243805 4.773314 3.416992 5.565009 4.513471 2.176971 3.936630 4.558011 1.095402 3.449327 4.681789 4.954157 2.182569 5.249286 5.493178 5.628760 6.583145 5.663331 2.515480 5.033376 0.000000 4.992980 6.140053 4.906516 5.148961 3.414076 5.679209 6.732063 3.936703 2.176132 5.793959 3.447984 1.095388 6.967822 7.697777 2.181526 8.096345 8.731429 8.911265 6.638707 5.100115 5.032600 2.555792 4.353051 0.000000 6.253568 4.065041 7.289921 2.566775 5.369015 5.053168 2.170868 4.844065 5.848643 2.660804 4.790103 5.800667 1.094901 3.443470 5.290537 2.188187 3.925354 3.448055 5.879895 4.861722 4.900553 6.551300 4.791100 6.475391 0.000000 4.601460 2.391393 6.130054 4.014155 4.837172 3.732447 2.176413 4.279551 6.100803 2.766549 5.215377 6.781299 3.446575 1.093226 6.399653 3.927576 2.183013 3.445496 4.053551 4.524701 3.466650 6.706667 5.261888 7.810431 4.337245 0.000000 5.783336 6.256107 6.369152 5.287497 3.882827 6.358868 6.045885 3.443463 3.442393 5.647425 2.177606 2.178954 6.003929 6.886548 1.095713 6.804129 7.592694 7.556573 7.433607 6.040542 4.353065 4.376097 2.510841 2.509687 5.647581 7.218493 0.000000 8.171688 5.836893 9.441473 4.974898 7.289553 7.092795 3.442604 6.401702 7.953159 4.659078 6.189156 7.776466 2.173593 3.929542 6.927526 1.095100 3.445466 2.181083 7.823645 7.140317 6.163498 8.787012 5.748514 8.504977 2.524427 5.022671 7.085363 0.000000 6.976618 4.812899 8.566575 5.850696 6.897626 6.211097 3.441110 5.976533 8.132555 4.714146 6.517285 8.527070 3.925856 2.173990 7.802339 3.445035 1.095182 2.180024 6.551518 6.907234 5.086600 8.895322 6.140729 9.555650 5.020527 2.516031 8.387764 4.349519 0.000000 8.451977 6.108305 9.955786 6.206353 7.900216 7.531827 3.922290 6.857762 8.894659 5.406038 6.928750 8.939701 3.438783 3.441009 8.022936 2.180542 2.180192 1.095727 8.079030 7.932452 6.232190 9.756808 6.354130 9.845562 4.355676 4.351073 8.329386 2.511542 2.509812 0.000000 0.6173370 0.2466371 0.2060752 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= 208 208 208 209 209 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47384 LenC2= 8336 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.77844766087 -1162.20806078717 0.570386873696 -1162.95874890001 -0.750688112837 -1163.09850791564 -0.139759015627 -1163.22331117329 -0.124803257649 -1163.23070949387 -0.007398320581 -1163.23449122951 -0.003781735644 -1163.23508872228 -0.000597492774 -1163.23515155899 -0.000062836710 -1163.23515884892 -0.000007289923 -1163.23516141135 -0.000002562430 -1163.23494978864 0.000211622711 -1163.23495007569 -0.000000287057 -1163.23495000932 0.000000066372 -1163.23495025562 -0.000000246294 -1163.23495027279 -0.000000017179 -1163.23495027465 -0.000000001853 -1163.23495027484 -0.000000000196 -1163.23495027486 -0.000000000020 -1163.23495027485 0.000000000009 -1163.23495027 20 1.159984228770e+03 -5.443107260951e+03 1.763790897272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34724440e+00 1.60607091e+00 6.45849480e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 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 0.103691543 0.067658046 -0.036377108 0.009475024 0.003049143 -0.011888714 -0.129935301 -0.107799966 -0.008300327 -0.000690739 -0.016956493 0.066601187 -0.005239082 0.026166241 0.018102811 0.020649050 -0.010355606 0.021170633 -0.003978712 -0.004194205 0.008845655 0.010421236 0.005506493 -0.001368680 -0.011571295 -0.011861578 -0.002571340 0.009702183 0.018406748 -0.049904062 0.005475659 0.006130876 0.002612216 -0.006635811 0.000339529 0.002443579 0.000966032 -0.001188169 0.010515560 -0.008022694 -0.002782495 -0.010024499 -0.003543999 0.009325302 0.004908959 0.006837737 0.003114808 0.007790097 -0.000088515 0.000775176 -0.009894798 0.009480264 0.006076228 -0.004640085 -0.008192409 -0.002675256 -0.005130059 -0.004595864 0.002902893 -0.000749240 0.002139299 0.000638720 -0.002314149 0.001484370 -0.001972294 -0.001695879 0.003244722 0.003247900 0.000790872 -0.004162689 0.000168398 0.001072955 -0.001169674 -0.000765734 0.000762790 -0.000103846 -0.000135983 0.000415522 -0.001432854 0.003608129 0.001655416 0.002686647 0.001387145 0.002232566 0.000326847 0.000487414 -0.003772328 0.002782868 0.001698590 -0.001289550 0.129935301 0.025125896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1163.28429857778 -1163.28435157664 -0.000052998858 -1163.28434722158 0.000004355058 -1163.28435214487 -0.000004923291 -1163.28435219240 -0.000000047529 -1163.28435223793 -0.000000045526 -1163.28435223857 -0.000000000635 -1163.28435223857 -0.000000000009 -1163.28435223862 -0.000000000049 -1163.28435223864 -0.000000000020 -1163.28435224 10 1.158454870741e+03 -5.445066152777e+03 1.766004227241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74119 1.22710 0.98098 1.00355 1.13120 0.81962 1.79321 1.79360 1.80335 0.21050 0.21048 0.20963 0.64317 0.64879 0.76654 0.32204 0.37116 0.67757 1.13238 0.85930 0.94702 0.89929 1.08020 1.16589 1.17492 0.27425 0.36375 0.36962 1.13287 0.85898 0.97611 1.02644 0.96143 1.08657 1.20145 0.39576 0.46194 0.50921 1.13254 0.85913 0.97761 0.85927 1.17152 1.12436 1.07761 0.37461 0.39761 0.24775 1.17447 0.81390 0.74559 0.58822 0.87846 0.83313 0.84934 0.14402 0.03297 0.09942 1.17451 0.81402 0.74424 0.75211 0.70645 0.86558 0.97408 0.05292 0.20271 0.21630 1.17434 0.81394 0.75468 0.45002 0.85402 0.83592 0.92519 0.01744 0.11432 -0.19582 1.17439 0.81406 0.75364 0.53174 0.84891 0.88238 0.88161 0.18967 -0.03416 0.21382 1.17439 0.81407 0.75561 0.54038 0.85100 0.92368 0.83669 0.17273 0.11611 0.03893 1.17465 0.81378 0.80703 0.25115 0.85013 0.77687 0.80993 0.08499 0.13036 0.09094 1.17443 0.81417 0.75797 0.51670 0.84579 0.90097 0.85308 0.16016 0.11856 0.06419 1.17443 0.81415 0.75784 0.52594 0.84629 0.88438 0.86736 0.16777 -0.01249 0.18151 1.17441 0.81401 0.75619 0.56280 0.85970 0.79847 0.94334 0.10964 0.14762 0.18274 1.17441 0.81401 0.75564 0.56474 0.86570 0.81666 0.92059 0.11677 0.18659 0.12801 1.17444 0.81417 0.75823 0.52999 0.82938 0.91153 0.85693 0.09822 0.12851 0.12167 1.17441 0.81415 0.75644 0.52348 0.86447 0.82127 0.92049 0.09751 0.19073 0.05121 1.17441 0.81415 0.75601 0.52109 0.86086 0.81176 0.93332 0.07590 0.13199 0.13591 1.17445 0.81415 0.76033 0.53124 0.87310 0.81007 0.90764 0.17725 0.18704 -0.01428 0.50950 0.20913 0.49785 0.19238 0.51328 0.23195 0.50236 0.19436 0.51483 0.25088 0.51464 0.24945 0.51030 0.21704 0.51198 0.21382 0.51513 0.25318 0.51476 0.24754 0.51488 0.24953 0.51490 0.24842 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 S O O O 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 0.646326 -0.266623 -0.610758 -0.222003 -0.159511 -0.502920 0.255956 -0.256062 -0.223597 0.210170 -0.206020 -0.207184 -0.348932 -0.343109 -0.223079 -0.214173 -0.215404 -0.221000 0.281370 0.309770 0.254773 0.303289 0.234295 0.235914 0.272663 0.274199 0.231688 0.237697 0.235586 0.236677 0.00000 1.98727458e+00 1.53834534e+00 -2.99593537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0511 3.9101 -0.7615 6.4329 -116.1402 -109.6282 -107.2180 -6.4398 -9.3177 3.9277 -5.1447 1.3672 3.7775 -6.4398 -9.3177 3.9277 192.5245 28.5805 17.5473 57.7687 93.5393 40.3014 31.8008 15.2462 19.7613 2.0142 -4910.3531 -1549.8152 -812.9327 -319.6823 -140.3327 -374.2703 -159.2671 27.3781 -167.2655 -1192.8592 -842.0474 -392.6397 -75.1746 -19.0404 -95.5753 0 -1163.2843522 3.907E-9 3.416E-5 -3.8249839,1.0165087,2.8084752,-4.7878498,-6.9274691,2.9201282 C01 [X(C14H12O3S1)] 1.9872746 1.5383453 -0.2995935 @ 0.000001082 -0.000037759 -0.000031478 -0.000025762 -0.000039341 0.000060155 -0.000061362 -0.000001458 -0.000006316 0.000052797 -0.000005386 -0.000127212 0.000019561 0.000054213 0.000003008 0.000106227 0.000086988 -0.000016654 0.000064413 0.000028893 -0.000049705 -0.000024247 -0.000000309 0.000004154 -0.000008343 0.000010937 0.000007413 -0.000152632 -0.000042173 0.000109624 -0.000008065 0.000008698 0.000005013 -0.000015712 -0.000019876 -0.000017309 -0.000015879 -0.000020007 -0.000002773 0.000005979 0.000010556 0.000026229 0.000012285 0.000016120 -0.000009439 0.000003777 0.000011599 0.000001118 -0.000001595 -0.000000776 0.000008100 0.000004050 0.000001679 0.000006384 0.000012003 -0.000021928 0.000014262 0.000010103 -0.000035382 0.000011056 0.000004221 0.000004546 0.000006641 0.000005164 -0.000001586 -0.000008214 0.000000787 -0.000000320 -0.000002630 0.000005066 -0.000001454 -0.000001195 0.000000694 0.000004163 0.000003794 0.000005648 -0.000006666 -0.000001173 -0.000000231 0.000000332 -0.000003354 -0.000002809 -0.000002281 0.000004878 0.000002812 -0.000000518 0.000002751 -0.000000032 -0.000001503 0.000002872 248.21299999999985 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000297999 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H12O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21299999999985 0 1 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19410.inp" -scrdir="/scratch/" chk=000297999-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 000297999 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000059 0.092603 0.031631 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.225706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1357.3226962216 212 492 212 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854474 0.000000 1.675365 4.094641 0.000000 4.128135 2.347205 4.894854 0.000000 1.901996 3.262495 2.832403 3.601388 0.000000 1.993325 1.437625 2.816905 2.765221 2.903627 0.000000 4.920179 2.407627 6.240259 2.444507 4.511757 3.739649 0.000000 2.886935 3.382665 4.152256 3.737420 1.407293 3.606961 3.940269 0.000000 2.817327 4.304246 2.963232 4.007636 1.403911 3.705512 5.447027 2.471825 0.000000 3.824413 1.432499 4.942520 1.248216 3.543650 2.450593 1.484646 3.422837 4.354429 0.000000 4.194248 4.495468 5.240426 4.216350 2.420597 4.799996 4.451857 1.415798 2.841234 4.139263 0.000000 4.144919 5.219888 4.362860 4.457692 2.417251 4.873298 5.821341 2.841335 1.413213 4.933788 2.456515 0.000000 6.092500 3.717288 7.316686 2.901648 5.365286 4.926974 1.420475 4.686196 6.087076 2.486378 4.794658 6.165227 0.000000 5.182726 2.765215 6.678182 3.712027 5.061848 4.198908 1.420164 4.355285 6.217809 2.544249 5.032997 6.701304 2.460378 0.000000 4.687786 5.296305 5.322586 4.548292 2.787116 5.325110 5.379365 2.452511 2.451493 4.836626 1.414884 1.415802 5.563849 6.182590 0.000000 7.247726 4.857139 8.578959 4.309653 6.507209 6.171077 2.449830 5.632519 7.298462 3.787747 5.618340 7.280198 1.409176 2.834446 6.491429 0.000000 6.504447 4.175613 8.043569 4.890328 6.260662 5.608812 2.448186 5.361573 7.408206 3.825412 5.822909 7.738814 2.830683 1.410416 7.028058 2.453242 0.000000 7.425959 5.040996 8.899946 5.131212 6.896649 6.456918 2.826563 5.926811 7.886701 4.310390 6.085187 7.997189 2.446836 2.449560 7.166932 1.415869 1.415584 0.000000 2.483008 2.080847 3.031601 3.651640 3.843544 1.098766 4.433731 4.579561 4.624063 3.268431 5.838866 5.872585 5.685045 4.686953 6.386479 6.867020 6.069170 7.030953 0.000000 2.501319 2.133926 2.825765 2.332686 2.954177 1.101403 4.018844 3.830978 3.349860 2.555329 4.810293 4.438886 4.977999 4.787234 5.060613 6.327691 6.179394 6.838176 1.848250 0.000000 3.031651 3.115029 4.560201 4.012663 2.187952 3.632461 3.587142 1.096016 3.462900 3.353211 2.187391 3.937253 4.498495 3.656797 3.449075 5.292583 4.600999 5.337098 4.480401 4.132612 0.000000 2.868066 4.679986 2.374117 4.436389 2.158968 3.765153 6.132228 3.446794 1.097882 4.881277 3.938057 2.211981 6.836398 6.913259 3.465560 8.116549 8.181930 8.718100 4.518692 3.282136 4.342228 0.000000 5.063392 5.020240 6.243806 4.773314 3.416992 5.565010 4.513471 2.176971 3.936630 4.558011 1.095403 3.449327 4.681789 4.954158 2.182569 5.249286 5.493179 5.628759 6.583145 5.663331 2.515479 5.033376 0.000000 4.992979 6.140053 4.906516 5.148961 3.414076 5.679209 6.732063 3.936704 2.176132 5.793960 3.447984 1.095388 6.967823 7.697777 2.181526 8.096345 8.731429 8.911265 6.638706 5.100115 5.032601 2.555792 4.353051 0.000000 6.253568 4.065041 7.289922 2.566775 5.369015 5.053169 2.170869 4.844066 5.848643 2.660804 4.790103 5.800667 1.094901 3.443470 5.290537 2.188188 3.925354 3.448055 5.879895 4.861722 4.900553 6.551300 4.791100 6.475391 0.000000 4.601459 2.391393 6.130054 4.014155 4.837171 3.732446 2.176412 4.279550 6.100803 2.766548 5.215377 6.781298 3.446575 1.093226 6.399653 3.927576 2.183014 3.445496 4.053551 4.524701 3.466649 6.706666 5.261887 7.810430 4.337245 0.000000 5.783336 6.256108 6.369152 5.287498 3.882828 6.358869 6.045885 3.443464 3.442394 5.647426 2.177606 2.178955 6.003930 6.886549 1.095714 6.804130 7.592695 7.556573 7.433607 6.040543 4.353066 4.376097 2.510841 2.509687 5.647581 7.218493 0.000000 8.171687 5.836892 9.441473 4.974897 7.289553 7.092795 3.442603 6.401703 7.953159 4.659078 6.189157 7.776466 2.173593 3.929542 6.927526 1.095099 3.445466 2.181083 7.823644 7.140317 6.163497 8.787011 5.748514 8.504977 2.524427 5.022670 7.085363 0.000000 6.976618 4.812899 8.566576 5.850696 6.897625 6.211096 3.441109 5.976533 8.132555 4.714145 6.517286 8.527070 3.925856 2.173990 7.802339 3.445035 1.095181 2.180024 6.551518 6.907234 5.086599 8.895322 6.140729 9.555650 5.020527 2.516031 8.387764 4.349518 0.000000 8.451977 6.108305 9.955786 6.206353 7.900215 7.531826 3.922289 6.857761 8.894659 5.406037 6.928750 8.939701 3.438782 3.441008 8.022936 2.180542 2.180192 1.095727 8.079029 7.932451 6.232189 9.756807 6.354130 9.845562 4.355676 4.351073 8.329387 2.511542 2.509812 0.000000 C14H12O3S 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 0 248.21299999999985 AuxInfo=1/0/N:18,15,16,17,11,12,13,14,8,9,6,7,5,10,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.1,16.1,18.3/rA:30S3OO1O1C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;;s1;s1s2;;s5;s5;s2s4s7;s8;s9;s7;s7;s11s12;s13;s14;s16s17;s6;s6;s8;s9;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6173370 0.2466371 0.2060752 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= 9316 NPrTT= 47384 LenC2= 8336 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.04D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1162.79616543266 -1161.63320176350 1.162963669161 -1162.71735275710 -1.084150993608 -1162.39383306799 0.323519689116 -1163.26844287184 -0.874609803848 -1163.27351355871 -0.005070686876 -1163.28253109975 -0.009017541034 -1163.28386802050 -0.001336920758 -1163.28405436007 -0.000186339565 -1163.28423123180 -0.000176871733 -1163.28426968375 -0.000038451950 -1163.28428499908 -0.000015315322 -1163.28428862637 -0.000003627290 -1163.28428664524 0.000001981126 -1163.28428909610 -0.000002450863 -1163.28428904495 0.000000051149 -1163.28428915039 -0.000000105435 -1163.28428915695 -0.000000006563 -1163.28428915739 -0.000000000435 -1163.28428915751 -0.000000000120 -1163.28428915748 0.000000000028 -1163.28428916 21 1.158455220570e+03 -5.445066610855e+03 1.766004404907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735060. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 5.86D+02 1.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 3.02D+02 4.83D+00. 90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.47D+00 2.95D-01. 90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.07D-03 4.63D-03. 77 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 1.65D-07 3.06D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 9.95D-12 2.78D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 1.58D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.970 26.081 176.960 -29.936 16.554 131.441 453.768 78.016 351.095 -94.012 61.274 288.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.900S 2018-04-21T02:36:03.000+02:00 -88.18957 -18.83157 -18.78003 -18.73108 -10.04803 -9.98739 -9.94489 -9.94321 -9.93373 -9.93239 -9.93110 -9.93009 -9.92967 -9.92830 -9.92291 -9.92063 -9.92033 -9.91795 -7.78654 -5.80690 -5.80529 -5.79940 -1.02848 -0.95619 -0.88087 -0.80320 -0.79271 -0.72670 -0.70861 -0.69939 -0.69061 -0.67746 -0.62572 -0.58645 -0.56796 -0.56196 -0.54037 -0.52593 -0.50111 -0.47674 -0.45685 -0.44582 -0.43314 -0.42257 -0.41785 -0.41215 -0.40728 -0.39961 -0.39652 -0.38926 -0.38395 -0.37543 -0.34357 -0.34047 -0.33774 -0.33499 -0.32622 -0.32023 -0.31630 -0.30609 -0.28759 -0.25303 -0.25254 -0.25042 -0.24176 -0.23933 -0.20531 -0.18710 -0.10588 -0.06519 -0.06036 -0.05212 -0.03174 -0.02412 -0.00935 -0.00399 0.05677 0.08438 0.08776 0.09048 0.10060 0.10559 0.11410 0.12179 0.12335 0.12965 0.13529 0.13650 0.14414 0.15308 0.16141 0.18092 0.18960 0.19511 0.20075 0.20845 0.21623 0.22709 0.24151 0.25255 0.25644 0.25926 0.26101 0.26489 0.27348 0.28103 0.29975 0.30289 0.31012 0.31821 0.32224 0.33814 0.34319 0.34543 0.34840 0.35794 0.35950 0.36697 0.36991 0.37375 0.38060 0.38314 0.39224 0.39543 0.40875 0.41284 0.41882 0.42579 0.43184 0.43859 0.44907 0.45194 0.46276 0.47127 0.48715 0.49467 0.52184 0.52578 0.55286 0.57425 0.58063 0.58825 0.59903 0.60700 0.60867 0.61902 0.64018 0.64836 0.67070 0.67918 0.68608 0.70047 0.71542 0.72428 0.75058 0.76272 0.79033 0.80349 0.82624 0.85731 0.87163 0.88346 0.89545 0.89898 0.92979 0.93281 0.94967 0.95393 0.96763 0.98486 0.99264 1.02600 1.03393 1.06035 1.09687 1.10672 1.12411 1.13771 1.16070 1.17000 1.20706 1.25751 1.27459 1.30642 1.32944 1.46424 1.48236 1.50874 1.66538 1.73644 5.08036 5.13452 5.14173 7.45435 22.25192 22.29076 22.46248 22.49270 22.52487 22.53354 22.54152 22.57108 22.62821 22.64488 22.65769 22.66037 22.74896 22.76581 41.44349 41.49210 41.54051 191.70705 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 S O O O 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 0.646285 -0.266667 -0.610763 -0.222088 -0.159182 -0.502861 0.256012 -0.256250 -0.223794 0.210286 -0.205961 -0.207136 -0.348882 -0.343164 -0.223101 -0.214147 -0.215432 -0.220976 0.281359 0.309735 0.254768 0.303324 0.234269 0.235887 0.272641 0.274208 0.231700 0.237680 0.235600 0.236651 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 S O O O C C C C C C C C C C C C C C 0.646285 -0.266667 -0.610763 -0.222088 -0.159182 0.088233 0.256012 -0.001482 0.079530 0.210286 0.028307 0.028750 -0.076241 -0.068956 0.008599 0.023533 0.020169 0.015675 0.00000 2.23683712e+00 9.25913303e-01 -7.37620522e-01 2.31970098e+02 2.60805408e+01 1.76959921e+02 -2.99362821e+01 1.65536967e+01 1.31440954e+02 -7.9043 -6.4113 -1.3376 -0.0016 0.0006 0.0012 15.1074 26.4903 35.3700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5440 26.2883 35.3494 57.8528 66.0300 96.1439 144.0186 155.0234 170.3583 189.6033 220.5711 264.0145 300.0760 315.3889 381.2774 403.4726 405.1426 410.5744 436.6603 470.0884 486.3345 580.1595 605.7582 613.3360 652.1213 655.2206 673.2823 697.4845 700.4911 739.3649 753.4135 794.5444 796.8798 856.5344 865.9847 920.8860 936.1402 949.4045 957.1631 978.8813 985.8348 989.2045 997.7122 1003.2328 1006.6487 1010.8755 1013.5053 1030.1772 1046.2733 1074.3492 1086.8338 1171.2944 1175.3288 1175.8048 1180.3167 1189.3384 1225.9777 1265.9695 1300.4629 1317.3678 1384.4894 1390.6790 1400.5864 1431.9424 1438.3692 1454.2061 1477.8350 1582.8554 1586.3551 1600.3108 1610.6546 1649.8266 3049.4890 3119.8390 3128.3341 3133.1251 3137.4087 3145.6644 3151.7152 3157.5726 3163.2804 3166.7984 3169.3542 3180.8842 5.7506 4.6948 5.1372 5.9462 5.2054 7.7671 4.9996 6.5150 5.4912 6.1511 5.9197 6.5438 7.4327 4.6458 5.5894 2.8284 3.1595 7.1893 3.8080 5.1120 4.1781 7.7928 6.4797 6.4368 5.8374 6.5846 5.1857 2.2906 1.7241 4.3853 1.4925 2.1189 14.4818 1.2429 1.2443 1.5010 1.4454 6.5191 1.4165 5.8293 1.3899 6.2836 1.3912 3.7560 1.5170 1.3371 4.1100 2.1299 2.1570 1.5645 1.5791 1.0685 1.1187 1.0578 1.1751 1.1489 2.2911 1.4502 1.3103 1.3143 9.0556 9.7163 1.1022 2.1869 2.2418 2.0467 2.2606 5.8712 6.3293 6.7509 6.0141 11.2706 1.0515 1.0886 1.0867 1.0858 1.0907 1.0892 1.0958 1.0940 1.1162 1.1013 1.0981 1.0978 0.0007 0.0019 0.0038 0.0117 0.0134 0.0423 0.0611 0.0922 0.0939 0.1303 0.1697 0.2687 0.3943 0.2723 0.4787 0.2713 0.3056 0.7140 0.4278 0.6656 0.5822 1.5454 1.4009 1.4267 1.4626 1.6656 1.3850 0.6565 0.4984 1.4124 0.4991 0.7881 5.4182 0.5372 0.5498 0.7500 0.7463 3.4621 0.7646 3.2910 0.7959 3.6227 0.8159 2.2273 0.9057 0.8050 2.4874 1.3318 1.3912 1.0639 1.0989 0.8637 0.9105 0.8617 0.9645 0.9575 2.0289 1.3693 1.3056 1.3439 10.2270 11.0715 1.2739 2.6419 2.7327 2.5501 2.9088 8.6669 9.3844 10.1865 9.1923 18.0748 5.7613 6.2429 6.2659 6.2799 6.3256 6.3503 6.4134 6.4266 6.5808 6.5070 6.4985 6.5445 0.3544 0.4599 0.6116 1.3579 0.9512 0.4395 1.1311 4.6630 4.5134 8.3456 1.4649 15.3756 3.0477 10.9537 1.2226 0.0408 1.7800 11.4559 0.5222 7.9787 11.6825 0.9886 0.0198 1.1149 4.9137 1.0335 24.5259 59.9888 53.4705 58.8002 48.4810 35.4268 54.8949 0.5783 0.0666 3.1457 4.8005 16.8585 5.3166 12.4192 0.5628 35.0306 0.4268 185.5534 61.5884 0.3747 128.5528 41.9765 15.2309 7.1718 10.5298 1.8453 6.4427 0.1846 61.9200 2.7745 123.1385 70.2491 2.9152 1.1729 1.6801 2.6357 28.3999 12.8619 14.8993 15.2214 4.0595 4.2761 10.7667 2.4193 15.1720 158.2392 13.7804 6.2244 0.8659 0.2105 1.0879 9.8600 23.5398 14.5152 3.4917 26.8031 17.8927 7.3385 16 8 8 8 6 6 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