Gaussian 09 GINC-KIMIK2030 CBGUSER 000248346 EM64L-G09RevD.01 27-Jan-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 240.2388999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27659.inp" -scrdir="/scratch/" chk=000248346.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 000248346 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 R32 1 1 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 5 6 6 18 8 18 6 8 9 7 19 20 11 12 10 13 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 30 1.8235 1.7512 1.3323 1.3987 1.3957 1.3332 1.4375 1.4282 1.4238 1.4915 1.1096 1.1095 1.4045 1.4045 1.4293 1.3753 1.0919 1.3733 1.0916 1.3971 1.0892 1.3971 1.0892 1.4246 1.0896 1.0911 1.3986 1.0891 1.3986 1.0891 1.0883 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 6 8 6 6 8 1 1 1 7 7 19 1 1 2 5 5 11 3 3 4 4 4 13 8 8 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 2 3 1 2 3 4 4 4 5 5 5 5 5 5 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 6 18 18 8 9 9 7 19 20 19 20 20 2 4 4 11 12 12 4 10 10 13 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 3 30 30 104.5784 117.1721 117.7099 115.6502 125.2525 119.0973 104.0189 110.4134 110.4153 113.3243 113.3274 105.439 118.2229 118.6746 123.1024 120.1747 120.1776 119.6476 121.23 118.9363 119.8337 120.0116 119.5716 120.4168 119.4762 118.3287 122.1951 120.0231 120.1083 119.8684 120.0232 120.1087 119.8679 120.7504 120.5999 118.6497 120.8308 120.5383 118.6308 120.2188 119.8141 119.9671 120.2188 119.8128 119.9684 119.8682 120.0652 120.0665 125.1353 115.6696 119.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 6 6 6 5 5 18 18 6 6 18 18 8 8 8 8 9 9 6 6 9 9 6 6 8 8 1 1 19 19 20 20 5 5 12 12 5 5 11 11 3 3 4 4 4 4 21 21 8 8 22 22 7 7 23 23 7 7 24 24 9 9 25 25 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 5 6 6 6 6 18 18 8 8 18 18 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 7 19 20 2 4 1 4 3 30 4 10 2 30 1 2 1 2 3 10 3 10 13 21 13 21 11 12 11 12 11 12 15 23 15 23 16 24 16 24 14 22 14 22 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 29 179.9712 58.0768 -58.1297 0.0321 -179.9701 -179.9889 0.0135 0.0079 179.9964 0.0096 -179.9845 -0.0192 179.9927 179.9811 -0.0213 -0.0248 179.9728 0.0092 -179.9967 -179.9853 0.0088 179.9945 -0.0061 -0.0116 179.9879 89.9335 -90.1375 -150.123 29.806 -30.014 149.915 179.7735 -0.3728 -0.1559 179.6978 -179.7722 0.3757 0.1571 -179.6949 179.9921 -0.0039 -0.0022 -179.9981 0.0077 -179.9903 -179.9917 0.0103 -0.0019 -179.9995 179.9939 -0.0037 0.0522 -179.9777 -179.8018 0.1683 -0.0548 179.9757 179.7976 -0.1719 -0.0009 179.9968 179.9971 -0.0052 0.0509 -179.9681 -179.9191 0.0619 -0.0496 179.9694 179.9199 -0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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= 8021 LenP2D= 25807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.43D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00879 0.01016 0.01566 0.01673 0.01705 0.01709 0.01739 0.01937 0.01955 0.02014 0.02048 0.02073 0.02086 0.02091 0.02097 0.02103 0.02108 0.02114 0.02117 0.02119 0.02161 0.02161 0.02256 0.02412 0.04807 0.06318 0.09890 0.13773 0.14721 0.15852 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16023 0.16051 0.16439 0.19000 0.22001 0.22004 0.22031 0.22578 0.23236 0.23535 0.24428 0.24997 0.25027 0.25062 0.25483 0.26242 0.32338 0.32648 0.32747 0.33586 0.34605 0.34629 0.34697 0.34871 0.34909 0.34916 0.34921 0.34985 0.35195 0.36557 0.37077 0.39354 0.39854 0.40961 0.41561 0.41629 0.42071 0.44961 0.45133 0.45541 0.45872 0.45909 0.47860 0.48244 0.51692 0.57033 0.59758 RFO step: Lambda=-2.95853817D-07. 1 2 0.00092992 0.00000060 0.00000058 0.00000049 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.63264 3.44300 2.54420 2.61885 2.64074 2.53441 2.73787 2.73567 2.69798 2.85003 2.07885 2.07856 2.68192 2.68201 2.69864 2.64399 2.07078 2.64284 2.06750 2.66890 2.07236 2.66909 2.07244 2.70212 2.06962 2.07004 2.67315 2.07050 2.67295 2.07048 2.07061 2.06819 1.74612 2.04668 2.02566 2.01723 2.18097 2.08498 1.90229 1.84769 1.84717 1.97982 1.98098 1.89652 2.07228 2.07946 2.13144 2.10382 2.10491 2.07444 2.12743 2.07339 2.08236 2.09638 2.08851 2.09829 2.09713 2.05490 2.13116 2.10520 2.08395 2.09403 2.10541 2.08389 2.09389 2.10202 2.09333 2.08784 2.10349 2.09344 2.08626 2.09605 2.09238 2.09476 2.09578 2.09225 2.09516 2.08949 2.09680 2.09689 2.21793 2.01455 2.05070 -3.12231 1.02547 -0.98583 0.01129 -3.13056 3.14076 -0.00057 0.00020 -3.13992 -0.00121 3.13969 0.00069 3.14077 -3.14127 0.00006 0.00202 -3.13984 0.00086 -3.14003 3.14087 -0.00003 3.13950 -0.00153 -0.00034 -3.14137 1.57328 -1.57448 -2.65626 0.47916 -0.48041 2.65500 3.13120 -0.00941 -0.00432 3.13825 -3.13137 0.00895 0.00415 -3.13871 -3.14049 0.00060 0.00043 3.14151 0.00032 -3.14128 3.14134 -0.00025 -0.00046 3.14122 -3.14153 0.00015 0.00220 -3.13715 -3.14038 0.00346 -0.00186 3.13717 3.14102 -0.00314 0.00009 -3.14159 -3.14151 0.00000 0.00017 -3.13942 3.13951 -0.00007 -0.00034 3.13925 -3.13936 0.00023 0.00006 -0.00021 0.00012 0.00002 0.00001 -0.00007 0.00014 -0.00004 0.00005 0.00006 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00004 0.00001 0.00005 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00005 0.00001 0.00002 -0.00004 0.00005 0.00000 -0.00001 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 0.00001 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 0.00000 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 0.00023 -0.00041 -0.00011 0.00005 -0.00004 -0.00004 0.00004 -0.00002 0.00011 -0.00015 0.00006 0.00006 0.00003 0.00002 0.00006 -0.00006 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00006 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00013 0.00001 0.00011 -0.00008 0.00012 -0.00005 -0.00038 0.00006 0.00005 0.00020 0.00020 -0.00015 -0.00014 0.00005 0.00009 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00007 -0.00005 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00011 0.00003 0.00008 0.00038 0.00032 0.00044 -0.00004 -0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00003 0.00002 0.00001 -0.00005 0.00012 -0.00010 0.00006 0.00002 0.00019 0.00004 0.00010 -0.00012 -0.00006 -0.00005 -0.00009 0.00012 0.00007 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00008 0.00006 0.00002 0.00000 -0.00007 -0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00051 -0.00068 0.00025 0.00007 -0.00003 -0.00016 0.00030 -0.00013 0.00003 0.00010 -0.00005 -0.00005 0.00001 0.00001 0.00005 -0.00002 0.00004 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 0.00011 0.00002 0.00001 0.00004 0.00003 0.00004 0.00003 0.00003 0.00000 0.00042 0.00002 -0.00004 0.00016 -0.00015 -0.00001 -0.00003 -0.00021 -0.00031 0.00022 0.00027 -0.00001 0.00028 0.00002 -0.00030 0.00000 0.00001 -0.00001 0.00003 -0.00008 0.00005 -0.00001 -0.00010 0.00011 0.00000 -0.00015 0.00015 0.00002 -0.00004 0.00003 0.00001 -0.00004 0.00002 0.00003 0.00014 -0.00017 -0.00006 0.00021 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00014 -0.00029 0.00015 0.00022 0.00009 0.00034 0.00017 0.00000 -0.00062 -0.00043 0.00154 -0.00215 0.00061 0.00075 -0.00160 0.00215 -0.00020 -0.00038 0.00003 -0.00015 0.00030 0.00016 0.00008 -0.00006 -0.00018 -0.00011 0.00005 0.00012 -0.00012 0.00000 -0.00026 -0.00015 0.00012 0.00023 0.00035 0.00028 0.00024 0.00016 -0.00036 -0.00031 -0.00024 -0.00020 -0.00011 -0.00013 0.00002 0.00001 -0.00001 0.00003 -0.00008 -0.00004 0.00002 -0.00003 0.00003 -0.00001 -0.00011 -0.00009 -0.00003 -0.00002 0.00012 0.00010 0.00007 0.00005 -0.00002 0.00002 -0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00003 0.00003 0.00004 0.00075 -0.00109 0.00014 0.00012 -0.00007 -0.00020 0.00034 -0.00014 0.00014 -0.00006 0.00001 0.00000 0.00004 0.00004 0.00012 -0.00008 0.00002 -0.00007 0.00000 0.00003 0.00002 0.00003 0.00002 0.00017 0.00002 0.00002 0.00004 0.00002 0.00005 0.00002 0.00002 -0.00003 0.00030 0.00002 0.00007 0.00008 -0.00003 -0.00005 -0.00040 -0.00014 -0.00026 0.00042 0.00046 -0.00017 0.00014 0.00007 -0.00021 0.00001 0.00000 -0.00002 0.00001 -0.00009 0.00008 0.00002 -0.00012 0.00010 -0.00002 -0.00011 0.00013 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00021 -0.00022 -0.00004 0.00024 -0.00020 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00026 0.00023 0.00060 0.00041 0.00078 0.00013 -0.00004 -0.00063 -0.00046 0.00156 -0.00219 0.00062 0.00077 -0.00161 0.00221 -0.00018 -0.00035 0.00002 -0.00015 0.00028 0.00012 0.00008 -0.00007 -0.00014 -0.00008 0.00007 0.00013 -0.00017 0.00011 -0.00037 -0.00008 0.00013 0.00042 0.00040 0.00038 0.00012 0.00010 -0.00040 -0.00040 -0.00012 -0.00012 -0.00013 -0.00013 0.00002 0.00002 -0.00003 0.00002 -0.00008 -0.00004 0.00002 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00004 0.00005 -0.00002 0.00003 -0.00007 -0.00001 -0.00005 -0.00004 -0.00005 -0.00004 0.00004 0.00003 0.00003 0.00002 3.63339 3.44191 2.54434 2.61897 2.64067 2.53421 2.73821 2.73553 2.69813 2.84998 2.07886 2.07856 2.68195 2.68205 2.69876 2.64391 2.07080 2.64278 2.06749 2.66893 2.07238 2.66912 2.07246 2.70229 2.06963 2.07006 2.67320 2.07052 2.67300 2.07050 2.07063 2.06817 1.74641 2.04670 2.02573 2.01731 2.18095 2.08493 1.90188 1.84755 1.84691 1.98023 1.98144 1.89635 2.07242 2.07953 2.13123 2.10383 2.10492 2.07442 2.12744 2.07330 2.08244 2.09640 2.08839 2.09839 2.09711 2.05479 2.13129 2.10521 2.08391 2.09406 2.10542 2.08386 2.09391 2.10203 2.09354 2.08762 2.10346 2.09368 2.08605 2.09606 2.09238 2.09474 2.09579 2.09225 2.09515 2.08947 2.09681 2.09691 2.21796 2.01429 2.05093 -3.12171 1.02588 -0.98505 0.01142 -3.13060 3.14013 -0.00103 0.00175 3.14107 -0.00059 3.14046 -0.00093 -3.14020 -3.14145 -0.00029 0.00204 -3.13999 0.00114 -3.13991 3.14095 -0.00010 3.13936 -0.00161 -0.00027 -3.14124 1.57311 -1.57437 -2.65663 0.47908 -0.48028 2.65542 3.13160 -0.00903 -0.00421 3.13835 -3.13177 0.00855 0.00403 -3.13884 -3.14061 0.00047 0.00045 3.14153 0.00029 -3.14126 3.14126 -0.00029 -0.00044 3.14119 -3.14150 0.00013 0.00217 -3.13718 -3.14039 0.00344 -0.00181 3.13722 3.14106 -0.00309 0.00006 -3.14156 -3.14157 -0.00001 0.00012 -3.13946 3.13947 -0.00011 -0.00029 3.13928 -3.13932 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000029 0.003476 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.739052e-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 R32 1 1 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 5 6 6 18 8 18 6 8 9 7 19 20 11 12 10 13 21 14 22 15 23 16 24 14 25 26 17 27 17 28 29 30 1.9223 1.822 1.3463 1.3858 1.3974 1.3411 1.4488 1.4477 1.4277 1.5082 1.1001 1.0999 1.4192 1.4193 1.4281 1.3991 1.0958 1.3985 1.0941 1.4123 1.0966 1.4124 1.0967 1.4299 1.0952 1.0954 1.4146 1.0957 1.4145 1.0957 1.0957 1.0944 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 6 8 6 6 8 1 1 1 7 7 19 1 1 2 5 5 11 3 3 4 4 4 13 8 8 14 7 7 15 7 7 16 9 9 14 10 10 13 11 11 17 12 12 17 15 15 16 2 2 3 1 2 3 4 4 4 5 5 5 5 5 5 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 6 18 18 8 9 9 7 19 20 19 20 20 2 4 4 11 12 12 4 10 10 13 21 21 14 22 22 15 23 23 16 24 24 14 25 25 13 26 26 17 27 27 17 28 28 16 29 29 3 30 30 100.0452 117.2659 116.0619 115.5786 124.9606 119.4607 108.993 105.8651 105.8349 113.4352 113.5018 108.6624 118.733 119.1445 122.1225 120.5399 120.6026 118.8565 121.8928 118.7965 119.3107 120.1139 119.663 120.2231 120.1566 117.7369 122.1065 120.6192 119.4015 119.9794 120.631 119.398 119.9709 120.4368 119.9388 119.6243 120.5213 119.9451 119.5336 120.0946 119.8846 120.0206 120.0793 119.8768 120.0437 119.7189 120.1379 120.1431 127.0782 115.4253 117.4964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 6 5 5 18 18 6 6 18 18 8 8 8 8 9 9 6 6 9 9 6 6 8 8 1 1 19 19 20 20 5 5 12 12 5 5 11 11 3 3 4 4 4 4 21 21 8 8 22 22 7 7 23 23 7 7 24 24 9 9 25 25 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 5 6 6 6 6 18 18 8 8 18 18 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 7 19 20 2 4 1 4 3 30 4 10 2 30 1 2 1 2 3 10 3 10 13 21 13 21 11 12 11 12 11 12 15 23 15 23 16 24 16 24 14 22 14 22 14 25 14 25 13 26 13 26 17 27 17 27 17 28 17 28 10 26 10 26 16 29 16 29 15 29 15 -178.8954 58.7549 -56.4839 0.6468 -179.3678 179.9523 -0.0327 0.0112 180.0959 -0.0691 179.891 0.0393 -180.0469 -179.9813 0.0037 0.1156 -179.8995 0.0495 -179.9104 179.9583 -0.0016 179.88 -0.0877 -0.0196 -179.9873 90.1426 -90.2112 -152.1924 27.4538 -27.5257 152.1205 179.4047 -0.5393 -0.2477 179.8084 -179.4141 0.5128 0.238 -179.8351 -179.9366 0.0344 0.0245 179.9955 0.0181 -179.9818 179.9856 -0.0143 -0.0265 179.9785 -179.9962 0.0088 0.1259 -179.7455 -179.9305 0.1981 -0.1065 179.7464 179.967 -0.1801 0.0051 -179.9999 -179.995 0.0 0.0097 -179.8755 179.8809 -0.0042 -0.0193 179.8658 -179.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.654869 0.000000 4.527034 2.424886 0.000000 2.747535 2.435898 2.460647 0.000000 1.823461 2.900999 5.274348 4.191202 0.000000 1.751165 1.332321 2.776004 1.437541 2.828262 0.000000 2.620505 4.369742 6.698096 5.324681 1.491452 4.094436 0.000000 4.044893 2.788671 1.395723 1.428190 5.236564 2.425636 6.516431 0.000000 3.122069 3.757006 3.745896 1.423846 4.868691 2.540994 5.708445 2.458627 0.000000 5.220148 4.217958 2.433428 2.472626 6.577238 3.749188 7.783349 1.429350 2.831680 0.000000 3.400601 5.212924 7.480645 6.039749 2.510536 4.892425 1.404487 7.253111 6.309295 8.473578 0.000000 3.402879 5.213180 7.480805 6.041296 2.510566 4.893621 1.404479 7.254010 6.311759 8.474694 2.428306 0.000000 4.497018 4.859625 4.202445 2.424426 6.238012 3.774232 7.074652 2.806855 1.375337 2.433310 7.637960 7.640335 0.000000 5.387093 5.045240 3.684114 2.815940 6.981297 4.249762 8.007596 2.420910 2.434089 1.373313 8.626803 8.628553 1.424641 0.000000 4.571451 6.571372 8.828561 7.253321 3.792847 6.177613 2.426537 8.527957 7.359896 9.698740 1.397107 2.798298 8.650046 9.740767 0.000000 4.573154 6.571581 8.828705 7.254620 3.792870 6.178569 2.426536 8.528732 7.362020 9.699728 2.798298 1.397111 8.652157 9.742331 2.420848 0.000000 5.059498 7.157026 9.432997 7.792527 4.295224 6.731672 2.803777 9.101388 7.835823 10.259393 2.423826 2.423824 9.117261 10.255471 1.398610 1.398603 0.000000 3.950251 1.398687 1.333197 2.756439 4.283245 2.330964 5.761557 2.335800 4.179012 3.638657 6.576599 6.576495 4.975954 4.756484 7.947769 7.947690 8.553635 0.000000 2.442863 2.790095 5.145757 4.402162 1.109580 3.019759 2.183129 5.283592 5.231918 6.656650 3.407361 2.705185 6.563833 7.182703 4.572655 4.078024 4.842066 4.065082 0.000000 2.442839 2.790455 5.146685 4.402815 1.109509 3.020222 2.183111 5.284493 5.232373 6.657619 2.705989 3.406687 6.564463 7.183561 4.078545 4.572147 4.842042 4.065725 1.765684 0.000000 2.705828 4.127515 4.634594 2.180428 4.529134 2.801440 5.112961 3.448287 1.091946 3.923608 5.640999 5.644230 2.145827 3.427685 6.567739 6.570526 6.988707 4.840494 5.019842 5.019959 0.000000 6.175306 4.826046 2.635570 3.450115 7.405347 4.596697 8.683777 2.171513 3.923051 1.091612 9.389817 9.390592 3.437954 2.162194 10.652457 10.653152 11.233338 3.962348 7.406415 7.407471 5.014997 0.000000 3.488851 5.021647 7.189233 5.869315 2.722743 4.759660 2.166469 7.002866 6.200622 8.209365 1.089165 3.417157 7.493174 8.408172 2.157269 3.887452 3.409311 6.307575 3.731474 2.509142 5.624602 9.087768 0.000000 3.492784 5.022125 7.189528 5.872133 2.722801 4.761839 2.166464 7.004512 6.205056 8.211401 3.417158 1.089162 7.497454 8.411345 3.887449 2.157266 3.409302 6.307389 2.507591 3.730414 5.630336 9.089181 4.320167 0.000000 5.121612 5.845137 5.291452 3.419538 6.925436 4.679154 7.594247 3.896061 2.145774 3.403985 8.079726 8.082510 1.089573 2.169155 8.968807 8.971329 9.385114 6.047358 7.317716 7.318270 2.482815 4.321520 7.974552 7.979539 0.000000 6.441961 6.113257 4.574665 3.906616 8.063346 5.340884 9.060267 3.419477 3.406513 2.144605 9.653319 9.655125 2.170220 1.091129 10.734866 10.736504 11.239673 5.734637 8.265640 8.266538 4.307919 2.509398 9.425448 9.428716 2.469870 0.000000 5.362546 7.324450 9.525368 7.944352 4.665457 6.923026 3.412665 9.207748 7.998331 10.341811 2.156609 3.887366 9.243993 10.347042 1.089069 3.408018 2.159595 8.669167 5.516765 4.777895 7.193885 11.293745 2.480994 4.976515 9.515544 11.315105 0.000000 5.365118 7.324766 9.525589 7.946451 4.665476 6.924529 3.412653 9.209011 8.001801 10.343445 3.887366 2.156599 9.247500 10.349651 3.408027 1.089068 2.159602 8.669019 4.777069 5.516013 7.198408 11.294897 4.976518 2.480967 9.519769 11.317861 4.307808 0.000000 6.091699 8.242048 10.504547 8.805152 5.383561 7.786998 3.892115 10.136459 8.765209 11.262342 3.409635 3.409644 10.010445 11.196269 2.160035 2.160043 1.088338 9.639325 5.910279 5.910251 7.867503 12.253277 4.306882 4.306885 10.204505 12.155309 2.487846 2.487881 0.000000 4.777154 2.122348 2.103170 3.857276 4.748155 3.303861 6.237007 3.342991 5.280271 4.533639 7.047810 7.047162 6.054994 5.741356 8.425455 8.424917 9.037908 1.101491 4.391417 4.391953 5.921000 4.665481 6.758273 6.757083 7.132539 6.669367 9.139266 9.138363 10.125526 0.000000 1.0465867 0.1723411 0.1562910 -9.95626 -9.93685 -9.93328 -9.92315 -9.92226 -9.92192 -9.92153 -9.91689 -9.90855 -9.90854 -9.90820 -9.90807 -9.90769 -7.70579 -5.72896 -5.72232 -5.71582 -0.91366 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AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.736885 0.000000 4.635805 2.441384 0.000000 2.826608 2.446641 2.487189 0.000000 1.922310 2.893565 5.299754 4.262632 0.000000 1.821956 1.346330 2.814058 1.448817 2.869948 0.000000 2.803025 4.397237 6.784755 5.518702 1.508173 4.222096 0.000000 4.142636 2.794635 1.397421 1.447656 5.288653 2.450688 6.672177 0.000000 3.182232 3.772875 3.774143 1.427712 4.974997 2.551074 5.981860 2.483369 0.000000 5.308377 4.222678 2.432017 2.481769 6.636800 3.768097 7.966692 1.428061 2.848945 0.000000 3.599966 5.246366 7.582903 6.275039 2.542440 5.043612 1.419210 7.443305 6.647652 8.703112 0.000000 3.601530 5.277392 7.613461 6.288299 2.543275 5.061859 1.419259 7.464235 6.648382 8.720094 2.443901 0.000000 4.580245 4.895182 4.239261 2.449570 6.365409 3.809161 7.377392 2.842128 1.399140 2.455952 8.014103 8.013792 0.000000 5.480225 5.075427 3.712789 2.839823 7.084783 4.285269 8.265083 2.449875 2.455442 1.398532 8.947202 8.954936 1.429900 0.000000 4.803026 6.630463 8.972015 7.557423 3.841913 6.373592 2.459793 8.782045 7.796808 10.009138 1.412320 2.823646 9.140199 10.163864 0.000000 4.804295 6.655217 8.998006 7.568523 3.842666 6.388167 2.460069 8.799898 7.797461 10.023989 2.823974 1.412423 9.139940 10.170713 2.446542 0.000000 5.307485 7.239098 9.607594 8.132025 4.352617 6.954302 2.844476 9.392312 8.315868 10.612848 2.449327 2.449136 9.657461 10.727442 1.414572 1.414467 0.000000 4.021044 1.385835 1.341150 2.751595 4.256098 2.332951 5.763782 2.323414 4.178070 3.631294 6.582146 6.617053 4.993481 4.773259 7.977404 8.006409 8.607957 0.000000 2.462043 2.725454 5.088322 4.363013 1.100080 2.970645 2.191908 5.230441 5.215513 6.602320 3.436196 2.728018 6.564125 7.162648 4.618568 4.118605 4.893384 3.980772 0.000000 2.461506 2.681763 5.055164 4.349761 1.099926 2.948661 2.192595 5.209114 5.215668 6.586448 2.728142 3.437050 6.565176 7.156228 4.118573 4.619495 4.893835 3.938468 1.787288 0.000000 2.744220 4.148319 4.668343 2.188080 4.657689 2.810074 5.431619 3.476945 1.095810 3.944747 6.035376 6.026947 2.168389 3.450694 7.071934 7.064745 7.536899 4.843015 5.026557 5.034876 0.000000 6.265542 4.826652 2.622940 3.460777 7.448825 4.615847 8.837775 2.165795 3.942701 1.094072 9.584159 9.605392 3.461617 2.186175 10.921752 10.940484 11.545300 3.954691 7.341027 7.321138 5.038506 0.000000 3.649987 5.030786 7.258196 6.059052 2.745542 4.874632 2.178281 7.150903 6.482893 8.391952 1.096645 3.437455 7.810861 8.674816 2.178331 3.920618 3.442707 6.288996 3.755534 2.518986 5.956138 9.237551 0.000000 3.652881 5.088055 7.314789 6.083542 2.746850 4.908177 2.178324 7.189620 6.484425 8.423311 3.437465 1.096688 7.810510 8.689147 3.920333 2.178368 3.442538 6.353666 2.519105 3.756452 5.941210 9.276717 4.342833 0.000000 5.185699 5.880073 5.334229 3.443337 7.059208 4.709178 7.922647 3.937238 2.164841 3.441264 8.495421 8.487944 1.095194 2.189124 9.518735 9.512043 9.991213 6.067213 7.322496 7.329649 2.497321 4.362930 8.327308 8.314011 0.000000 6.542127 6.143310 4.594303 3.935152 8.175320 5.380609 9.336281 3.443818 3.440675 2.164547 9.998951 10.005192 2.188323 1.095418 11.194794 11.200397 11.753424 5.748235 8.249798 8.244898 4.346487 2.526925 9.714388 9.725974 2.511236 0.000000 5.591835 7.380814 9.669092 8.258460 4.717527 7.121284 3.450035 9.470549 8.456044 10.668148 2.176497 3.919300 9.763043 10.795341 1.095660 3.440407 2.179986 8.694556 5.567423 4.819798 7.720641 11.576731 2.506220 5.015988 10.104013 11.805725 0.000000 5.593541 7.419965 9.711571 8.276223 4.718344 7.144157 3.450200 9.499639 8.456883 10.692596 3.919618 2.176498 9.762387 10.806534 3.440570 1.095651 2.180132 8.741451 4.819815 5.568264 7.708748 11.607799 5.016262 2.506070 10.092617 11.814906 4.347564 0.000000 6.349989 8.334365 10.698316 9.176341 5.448321 8.028182 3.940190 10.458478 9.292498 11.658009 3.442561 3.442476 10.610215 11.723446 2.181292 2.181254 1.095717 9.703613 5.969337 5.969704 8.465552 12.605122 4.348183 4.348145 10.883634 12.733068 2.512884 2.513243 0.000000 4.839239 2.102545 2.086106 3.845586 4.690516 3.299734 6.174450 3.318017 5.272395 4.513437 6.974592 7.016218 6.063573 5.747177 8.359685 8.394654 8.992688 1.094441 4.302083 4.252313 5.917756 4.642652 6.668392 6.745383 7.144238 6.669919 9.063443 9.120325 10.081918 0.000000 1.0876967 0.1608927 0.1477297 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= 199 199 199 199 199 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 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= 7943 LenP2D= 25477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.85D-04 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1085.07430424018 -1085.11419234728 -0.039888107102 -1085.27778761004 -0.163595262757 -1085.27778238114 0.000005228902 -1085.34110264613 -0.063320264990 -1085.34367292562 -0.002570279491 -1085.34398610953 -0.000313183911 -1085.34404821646 -0.000062106933 -1085.34405927467 -0.000011058206 -1085.34401873475 0.000040539921 -1085.34401875461 -0.000000019857 -1085.34401896770 -0.000000213098 -1085.34401915148 -0.000000183777 -1085.34401916924 -0.000000017754 -1085.34401916988 -0.000000000648 -1085.34401916995 -0.000000000066 -1085.34401916992 0.000000000028 -1085.34401917 17 1.081512773162e+03 -5.062332323100e+03 1.635786117817e+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. 4.69151998e-01 8.17823918e-01 2.27812412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003310171 0.032843518 0.009292824 -0.007760313 -0.022048006 -0.006170730 -0.010435760 -0.005670688 -0.001516828 -0.002268549 0.004346114 0.001288465 0.003282506 -0.028439827 -0.008069249 -0.009932486 -0.003531361 -0.000973047 0.004009328 -0.008047675 -0.002288238 -0.005504136 -0.008702627 -0.002466059 0.016558664 -0.004878122 -0.001463386 0.000791271 -0.018627757 -0.005253434 -0.002277865 -0.002141128 0.003835928 -0.002253781 0.000177341 -0.004465269 -0.012692580 0.010090471 0.002897842 -0.004211401 0.017512162 0.004944206 0.004773985 0.000140712 0.010164770 0.004748125 0.005404105 -0.008550427 0.009029473 0.004665367 0.001274765 0.010720943 0.005823523 0.001558416 -0.000778644 0.005008248 0.003211544 -0.000784112 0.005942154 -0.000102587 0.002034260 0.001433964 0.000378797 -0.000547161 -0.001781730 -0.000503520 -0.002800439 -0.002621991 0.003077185 -0.002838717 -0.000654231 -0.003940943 0.000940516 0.003789282 0.001078233 -0.003029489 0.000787998 0.000234394 0.002208677 -0.000079642 0.004038252 0.002183522 0.002042715 -0.003519709 0.004514198 0.002210830 0.000591040 -0.000990206 0.005006281 0.001416767 0.032843518 0.007622596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.35435794848 -1085.35437850825 -0.000020559769 -1085.35437782444 0.000000683807 -1085.35437874654 -0.000000922103 -1085.35437878396 -0.000000037413 -1085.35437879023 -0.000000006277 -1085.35437879126 -0.000000001029 -1085.35437879128 -0.000000000014 -1085.35437879131 -0.000000000034 -1085.35437879 9 1.080783455382e+03 -5.018764310856e+03 1.614456845509e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.102793 -14.011870 -14.006341 -9.987276 -9.967223 -9.958654 -9.941266 -9.936890 -9.927237 -9.926975 -9.926891 -9.926050 -9.920029 -9.913637 -9.913449 -9.913320 -9.913122 -9.913058 -7.703978 -5.727046 -5.721647 -5.714124 -0.912084 -0.828688 -0.791657 -0.786855 -0.737537 -0.714322 -0.692857 -0.681138 -0.678304 -0.620307 -0.598208 -0.586088 -0.553339 -0.546337 -0.528558 -0.498869 -0.484060 -0.465265 -0.450140 -0.425167 -0.423916 -0.416228 -0.405771 -0.395614 -0.394433 -0.385627 -0.380505 -0.368621 -0.362838 -0.344226 -0.332381 -0.329580 -0.324740 -0.310343 -0.309112 -0.303562 -0.299728 -0.255208 -0.249822 -0.235934 -0.232319 -0.228110 -0.207645 -0.204412 -0.097839 -0.069312 -0.057982 -0.044547 -0.029828 -0.005640 0.020108 0.032841 0.088053 0.092231 0.099794 0.111925 0.118062 0.122481 0.126753 0.132868 0.134269 0.142409 0.149055 0.149598 0.157585 0.158970 0.174781 0.178753 0.195328 0.201859 0.209399 0.223623 0.230388 0.232975 0.246466 0.249409 0.256431 0.259054 0.268816 0.271596 0.279713 0.285741 0.291357 0.293829 0.300316 0.311918 0.320246 0.326712 0.333210 0.338641 0.338732 0.342455 0.344767 0.353784 0.355283 0.358844 0.364793 0.382305 0.382916 0.391642 0.392211 0.398413 0.400799 0.402159 0.407999 0.418694 0.423439 0.428209 0.430384 0.436704 0.463882 0.467480 0.474235 0.495361 0.495794 0.519177 0.522298 0.558290 0.572526 0.575482 0.591639 0.601511 0.606259 0.611516 0.612477 0.625927 0.626822 0.628673 0.653799 0.662722 0.667995 0.697523 0.720564 0.722215 0.735543 0.750255 0.773331 0.825032 0.832446 0.885235 0.902762 0.908700 0.912674 0.920877 0.938197 0.956345 0.963583 0.985446 0.995634 1.022634 1.033382 1.071920 1.094907 1.115414 1.117345 1.130393 1.149282 1.162865 1.183361 1.211864 1.219968 1.275308 1.292731 1.332119 1.416416 1.450439 1.471973 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 0.74108 1.22728 0.97867 1.00689 1.08308 0.86661 1.78863 1.79746 1.80840 0.21226 0.21111 0.20960 0.57575 0.68566 0.82308 0.30679 0.58954 0.87898 1.15972 0.83033 0.88118 0.75546 1.09988 0.96778 0.87066 0.17394 -0.02381 0.28190 1.15981 0.83023 0.89201 0.76012 1.09012 0.97319 0.84933 0.15067 0.05995 0.27262 1.17431 0.81384 0.75261 0.42156 0.89653 0.91705 0.80531 -0.23478 -0.11083 0.18911 1.17435 0.81406 0.72099 0.85900 0.82985 0.84514 0.96613 0.08038 0.15677 0.34129 1.17444 0.81389 0.75105 0.67768 0.89305 0.88264 0.76922 0.06867 0.09079 0.24438 1.17439 0.81401 0.75226 0.39994 0.87054 0.80327 0.91062 -0.12565 0.12135 -0.19447 1.17440 0.81388 0.76688 0.38124 0.93637 0.85890 0.77810 -0.01497 0.02361 0.20574 1.17438 0.81401 0.75324 0.56165 0.94637 0.90344 0.76344 0.11172 0.07534 0.22345 1.17440 0.81403 0.75675 0.54803 0.92888 0.92076 0.75883 0.15099 0.05431 0.21231 1.17441 0.81405 0.75423 0.55064 0.90013 0.79272 0.91249 0.08576 0.24086 0.15187 1.17441 0.81405 0.75426 0.54992 0.90012 0.78591 0.91935 0.08603 0.20385 0.18888 1.17442 0.81412 0.75591 0.53917 0.91115 0.93087 0.76070 -0.03918 0.15679 0.23455 1.17444 0.81414 0.75855 0.52854 0.93586 0.91066 0.75124 0.09814 0.01239 0.22475 1.17442 0.81415 0.75643 0.51709 0.89613 0.78380 0.92280 0.04681 0.18873 0.12043 1.17442 0.81415 0.75639 0.51721 0.89608 0.78869 0.91797 0.04701 0.22320 0.08587 1.17443 0.81417 0.75644 0.53271 0.91441 0.78597 0.89895 0.15848 0.20951 -0.01001 1.17446 0.81418 0.78411 0.47391 0.84538 0.95062 0.76367 0.22038 0.17205 0.20560 0.50735 0.19851 0.50689 0.19716 0.51266 0.24072 0.51097 0.22577 0.51543 0.24593 0.51544 0.24607 0.51490 0.25138 0.51488 0.24902 0.51576 0.25553 0.51577 0.25550 0.51564 0.25343 0.51569 0.23606 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.209126 0.002968 -0.038052 0.375279 -0.787971 -0.365809 0.473752 0.075856 -0.327042 -0.319286 -0.377174 -0.376777 -0.238491 -0.208713 -0.220786 -0.221001 -0.235061 -0.404363 0.294141 0.295951 0.246618 0.263254 0.238644 0.238488 0.233717 0.236110 0.228706 0.228735 0.230933 0.248248 0.00000 4.29507532e-01 7.89147918e-01 2.04147553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0917 2.0058 0.5189 2.3419 -96.7169 -110.2643 -109.3525 -7.9011 -2.2608 -0.5303 8.7277 -4.8197 -3.9079 -7.9011 -2.2608 -0.5303 4.1661 -7.6779 14.8222 -23.7926 71.9292 27.3621 25.4528 -8.5391 11.5032 -15.1024 -7358.7769 -991.4054 -416.6191 -32.1822 12.6688 -83.3059 -55.5471 30.9934 -107.4130 -1586.6187 -1413.3222 -254.3772 -58.7716 -25.3809 12.2557 0 -1085.3543788 6.199E-9 6.212E-5 6.4888094,-3.5833539,-2.9054555,-5.8743004,-1.6808848,-0.394302 C01 [X(C15H12N2S1)] 0.4295075 0.7891479 0.2041476 @ -0.000220134 -0.000074902 -0.000010044 0.000024430 -0.000129888 -0.000083838 0.000064456 -0.000023356 -0.000054172 -0.000164777 -0.000051741 -0.000007848 0.000011190 -0.000048006 -0.000017990 0.000329772 0.000204804 0.000039779 0.000033997 -0.000002024 0.000002433 0.000064263 0.000023831 -0.000017959 -0.000010837 0.000041281 0.000010993 -0.000028391 0.000016141 0.000006713 -0.000015452 0.000001232 0.000007743 -0.000015628 0.000003525 -0.000002637 0.000061718 0.000023471 0.000003534 -0.000065355 -0.000035992 -0.000010039 0.000010944 0.000002986 0.000023384 0.000012485 0.000012205 -0.000009875 0.000022874 0.000009103 0.000009094 -0.000139031 0.000000023 0.000162478 -0.000006528 -0.000004874 0.000012297 -0.000011759 0.000003260 -0.000010179 0.000008914 -0.000004593 -0.000004081 0.000010995 -0.000022322 -0.000012558 -0.000009206 -0.000010475 0.000008587 -0.000005643 -0.000004980 -0.000008545 -0.000026516 0.000008662 -0.000000884 0.000005029 0.000023792 0.000000157 0.000004345 -0.000000339 0.000015220 0.000007190 0.000006709 -0.000003675 0.000011493 0.000008777 0.000008583 0.000035161 0.000023687 -0.000056669 240.2388999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000248346 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.2388999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28142.inp" -scrdir="/scratch/" chk=000248346-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 000248346 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000294 0.000073 0.090915 0.031426 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.282960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.1696773956 212 492 212 66 66 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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.736884 0.000000 4.635804 2.441384 0.000000 2.826607 2.446641 2.487189 0.000000 1.922310 2.893564 5.299754 4.262632 0.000000 1.821955 1.346330 2.814059 1.448817 2.869948 0.000000 2.803026 4.397238 6.784756 5.518702 1.508174 4.222096 0.000000 4.142635 2.794635 1.397421 1.447656 5.288653 2.450688 6.672178 0.000000 3.182232 3.772875 3.774143 1.427712 4.974997 2.551074 5.981860 2.483369 0.000000 5.308376 4.222679 2.432017 2.481770 6.636799 3.768098 7.966692 1.428061 2.848945 0.000000 3.599967 5.246367 7.582903 6.275039 2.542440 5.043612 1.419209 7.443305 6.647652 8.703112 0.000000 3.601530 5.277391 7.613461 6.288298 2.543275 5.061858 1.419258 7.464234 6.648381 8.720094 2.443901 0.000000 4.580244 4.895182 4.239260 2.449571 6.365409 3.809161 7.377392 2.842128 1.399140 2.455951 8.014103 8.013792 0.000000 5.480225 5.075428 3.712790 2.839824 7.084783 4.285269 8.265084 2.449875 2.455443 1.398532 8.947202 8.954936 1.429900 0.000000 4.803026 6.630462 8.972015 7.557423 3.841913 6.373592 2.459792 8.782044 7.796807 10.009137 1.412319 2.823645 9.140198 10.163863 0.000000 4.804296 6.655217 8.998007 7.568523 3.842667 6.388166 2.460069 8.799898 7.797461 10.023989 2.823973 1.412423 9.139940 10.170714 2.446542 0.000000 5.307485 7.239098 9.607594 8.132024 4.352618 6.954301 2.844475 9.392311 8.315868 10.612848 2.449326 2.449136 9.657461 10.727442 1.414572 1.414466 0.000000 4.021043 1.385835 1.341150 2.751595 4.256097 2.332950 5.763782 2.323414 4.178070 3.631294 6.582146 6.617052 4.993480 4.773259 7.977403 8.006409 8.607956 0.000000 2.462042 2.725453 5.088323 4.363012 1.100080 2.970644 2.191908 5.230441 5.215513 6.602320 3.436196 2.728018 6.564125 7.162649 4.618567 4.118605 4.893384 3.980772 0.000000 2.461506 2.681763 5.055164 4.349760 1.099926 2.948660 2.192595 5.209114 5.215667 6.586448 2.728143 3.437050 6.565175 7.156228 4.118573 4.619495 4.893835 3.938467 1.787288 0.000000 2.744220 4.148319 4.668343 2.188080 4.657689 2.810075 5.431620 3.476945 1.095809 3.944746 6.035376 6.026947 2.168389 3.450694 7.071934 7.064745 7.536899 4.843014 5.026557 5.034876 0.000000 6.265542 4.826652 2.622940 3.460777 7.448825 4.615847 8.837775 2.165796 3.942702 1.094072 9.584159 9.605392 3.461618 2.186175 10.921751 10.940484 11.545301 3.954691 7.341027 7.321138 5.038506 0.000000 3.649987 5.030786 7.258196 6.059051 2.745542 4.874631 2.178281 7.150903 6.482893 8.391951 1.096645 3.437455 7.810861 8.674816 2.178331 3.920618 3.442708 6.288996 3.755534 2.518986 5.956139 9.237551 0.000000 3.652882 5.088054 7.314789 6.083541 2.746850 4.908176 2.178324 7.189620 6.484425 8.423311 3.437465 1.096689 7.810510 8.689147 3.920333 2.178369 3.442538 6.353665 2.519104 3.756451 5.941210 9.276716 4.342833 0.000000 5.185699 5.880073 5.334229 3.443337 7.059207 4.709179 7.922647 3.937237 2.164841 3.441264 8.495420 8.487943 1.095194 2.189124 9.518734 9.512043 9.991213 6.067212 7.322496 7.329648 2.497320 4.362931 8.327308 8.314011 0.000000 6.542126 6.143310 4.594303 3.935152 8.175319 5.380609 9.336281 3.443818 3.440675 2.164547 9.998951 10.005191 2.188323 1.095417 11.194793 11.200397 11.753424 5.748235 8.249797 8.244897 4.346486 2.526925 9.714388 9.725974 2.511236 0.000000 5.591834 7.380814 9.669092 8.258459 4.717526 7.121283 3.450034 9.470548 8.456043 10.668147 2.176497 3.919300 9.763042 10.795340 1.095660 3.440406 2.179986 8.694555 5.567422 4.819797 7.720641 11.576731 2.506220 5.015988 10.104012 11.805724 0.000000 5.593541 7.419964 9.711571 8.276223 4.718344 7.144157 3.450200 9.499638 8.456882 10.692595 3.919618 2.176498 9.762386 10.806534 3.440570 1.095650 2.180131 8.741450 4.819814 5.568264 7.708748 11.607799 5.016262 2.506071 10.092617 11.814906 4.347564 0.000000 6.349990 8.334365 10.698317 9.176341 5.448322 8.028182 3.940190 10.458478 9.292498 11.658009 3.442561 3.442477 10.610215 11.723446 2.181293 2.181254 1.095718 9.703613 5.969337 5.969705 8.465552 12.605123 4.348184 4.348146 10.883633 12.733068 2.512884 2.513243 0.000000 4.839239 2.102544 2.086106 3.845586 4.690516 3.299734 6.174451 3.318017 5.272394 4.513436 6.974593 7.016217 6.063573 5.747177 8.359685 8.394654 8.992688 1.094441 4.302084 4.252313 5.917755 4.642651 6.668392 6.745383 7.144238 6.669919 9.063443 9.120325 10.081918 0.000000 C15H12N2S 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 0 240.2388999999999 AuxInfo=1/0/N:17,15,16,13,14,11,12,9,10,5,18,7,4,8,6,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2/rA:30SN2N2C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s1s2s4;s5;s3s4;s4;s8;s7;s7;s9;s10s13;s11;s12;s15s16;s2s3;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0876968 0.1608927 0.1477297 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= 7943 LenP2D= 25477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.85D-04 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1085.09370376638 -1085.09986720071 -0.006163434327 -1085.27638921951 -0.176522018799 -1085.26649008247 0.009899137041 -1085.34855206681 -0.082061984347 -1085.35349976188 -0.004947695063 -1085.35409624934 -0.000596487462 -1085.35423812539 -0.000141876057 -1085.35425676285 -0.000018637457 -1085.35437417192 -0.000117409070 -1085.35437400551 0.000000166413 -1085.35437447207 -0.000000466557 -1085.35437460876 -0.000000136693 -1085.35437463779 -0.000000029030 -1085.35437463919 -0.000000001396 -1085.35437463929 -0.000000000105 -1085.35437463932 -0.000000000027 -1085.35437463932 0.000000000002 -1085.35437464 18 1.080783487164e+03 -5.018764380896e+03 1.614456841696e+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=259735109. 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= 1.04D-14 1.08D-09 XBig12= 7.23D+02 1.65D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.04D-14 1.08D-09 XBig12= 1.99D+02 2.79D+00. 90 vectors produced by pass 2 Test12= 1.04D-14 1.08D-09 XBig12= 1.05D+00 1.02D-01. 90 vectors produced by pass 3 Test12= 1.04D-14 1.08D-09 XBig12= 7.52D-04 2.67D-03. 78 vectors produced by pass 4 Test12= 1.04D-14 1.08D-09 XBig12= 1.81D-07 5.58D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.08D-09 XBig12= 2.01D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.08D-09 XBig12= 2.23D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.912 4.514 175.639 0.060 0.357 117.594 551.071 28.322 397.584 0.244 0.988 224.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1755.300S 2018-01-27T15:48:44.000+01:00 -88.10280 -14.01187 -14.00634 -9.98727 -9.96722 -9.95865 -9.94126 -9.93689 -9.92723 -9.92697 -9.92690 -9.92605 -9.92003 -9.91364 -9.91345 -9.91332 -9.91312 -9.91306 -7.70399 -5.72706 -5.72165 -5.71413 -0.91208 -0.82869 -0.79166 -0.78685 -0.73754 -0.71432 -0.69286 -0.68114 -0.67830 -0.62031 -0.59821 -0.58609 -0.55334 -0.54634 -0.52856 -0.49887 -0.48406 -0.46526 -0.45014 -0.42517 -0.42392 -0.41623 -0.40577 -0.39561 -0.39443 -0.38563 -0.38050 -0.36862 -0.36284 -0.34423 -0.33238 -0.32958 -0.32474 -0.31034 -0.30911 -0.30356 -0.29973 -0.25521 -0.24982 -0.23594 -0.23232 -0.22811 -0.20765 -0.20441 -0.09784 -0.06931 -0.05798 -0.04455 -0.02982 -0.00565 0.02011 0.03284 0.08806 0.09223 0.09980 0.11193 0.11806 0.12248 0.12675 0.13286 0.13428 0.14242 0.14905 0.14959 0.15759 0.15897 0.17478 0.17876 0.19533 0.20186 0.20940 0.22362 0.23038 0.23296 0.24654 0.24942 0.25644 0.25905 0.26882 0.27159 0.27977 0.28576 0.29136 0.29381 0.30031 0.31192 0.32025 0.32674 0.33319 0.33865 0.33874 0.34247 0.34476 0.35379 0.35529 0.35884 0.36479 0.38231 0.38293 0.39166 0.39218 0.39842 0.40078 0.40215 0.40800 0.41869 0.42344 0.42822 0.43039 0.43670 0.46388 0.46748 0.47423 0.49536 0.49579 0.51917 0.52231 0.55828 0.57253 0.57547 0.59162 0.60151 0.60625 0.61149 0.61247 0.62592 0.62682 0.62867 0.65380 0.66279 0.66799 0.69754 0.72056 0.72222 0.73552 0.75025 0.77333 0.82504 0.83243 0.88523 0.90276 0.90870 0.91267 0.92088 0.93820 0.95635 0.96359 0.98545 0.99568 1.02266 1.03337 1.07190 1.09489 1.11542 1.11735 1.13040 1.14928 1.16284 1.18335 1.21185 1.21997 1.27535 1.29272 1.33211 1.41640 1.45045 1.47198 1.47947 5.12511 5.16937 5.28114 7.46028 22.28056 22.32101 22.47193 22.50402 22.51872 22.54461 22.55825 22.59818 22.61146 22.65684 22.66064 22.66242 22.69033 22.75893 22.76843 31.52479 31.53610 191.71959 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 N N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.209170 0.002944 -0.038093 0.375375 -0.787983 -0.365871 0.473624 0.076055 -0.327124 -0.319364 -0.377095 -0.376715 -0.238537 -0.208698 -0.220806 -0.221004 -0.235031 -0.404387 0.294150 0.295973 0.246603 0.263256 0.238617 0.238473 0.233730 0.236102 0.228725 0.228734 0.230916 0.248259 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 N N C C C C C C C C C C C C C C C 0.209170 0.002944 -0.038093 0.375375 -0.197860 -0.365871 0.473624 0.076055 -0.080520 -0.056108 -0.138478 -0.138242 -0.004807 0.027404 0.007919 0.007730 -0.004115 -0.156128 0.00000 -4.29790773e-01 -8.14806863e-01 -3.02774151e-03 3.15912051e+02 4.51387077e+00 1.75638850e+02 5.99993730e-02 3.57035446e-01 1.17594490e+02 -7.6386 -0.0011 0.0013 0.0017 0.4412 4.8856 12.0806 25.8307 47.2943 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 11.8103 25.2168 47.2815 58.9034 90.2500 125.0381 171.3315 176.3699 234.6192 259.3054 320.4922 393.9931 401.8753 414.7111 437.4270 465.4417 477.6897 506.3162 534.9533 558.9731 567.2870 616.8268 645.7650 654.4824 665.7208 702.4662 774.5106 775.8429 791.5240 796.4177 800.6142 811.6426 852.4810 880.2117 884.3754 927.5631 936.2319 961.3220 969.8712 977.9802 989.9445 997.6998 999.8202 1021.3898 1026.2507 1073.7193 1093.9165 1121.0659 1145.4184 1169.6091 1173.4816 1187.5237 1204.4157 1218.2778 1242.0757 1259.6531 1289.2391 1320.9664 1324.5526 1370.6436 1384.6152 1401.2781 1427.9217 1440.2306 1440.9098 1471.2577 1483.8192 1502.7959 1551.9774 1593.4995 1614.0276 1619.4300 3055.6333 3122.9510 3124.7978 3131.9120 3132.6012 3137.5712 3142.8438 3149.5230 3158.5366 3161.1703 3165.8360 3175.6443 5.3920 3.9461 5.8185 4.7894 5.2624 6.4746 5.9914 5.9588 5.8569 5.6118 2.2250 10.8557 2.8016 3.1610 5.8733 3.4869 4.0474 8.4025 7.3620 6.1823 3.8975 6.3284 5.0761 4.3318 6.6055 1.6544 1.3433 2.1906 3.7558 7.2463 6.0479 4.2555 1.2510 1.5645 1.5756 1.4506 1.4400 7.9975 1.3721 1.3911 6.1648 1.3230 1.3308 2.1818 2.1918 1.4793 3.2708 1.0852 2.0093 1.1803 1.0528 1.1127 2.6919 1.9948 1.6279 1.9848 2.8901 4.0534 1.2808 1.8105 8.8512 3.6923 2.2016 1.9146 1.2124 3.1361 2.3630 6.2658 6.7941 6.1100 6.1502 6.4890 1.0582 1.0852 1.0891 1.1074 1.0861 1.0920 1.0904 1.0964 1.0921 1.0959 1.1017 1.0991 0.0004 0.0015 0.0077 0.0098 0.0253 0.0596 0.1036 0.1092 0.1900 0.2223 0.1347 0.9929 0.2666 0.3203 0.6621 0.4451 0.5442 1.2691 1.2413 1.1381 0.7390 1.4186 1.2472 1.0932 1.7248 0.4810 0.4747 0.7769 1.3864 2.7080 2.2840 1.6517 0.5357 0.7142 0.7260 0.7354 0.7437 4.3546 0.7604 0.7839 3.5595 0.7759 0.7838 1.3411 1.3601 1.0048 2.3061 0.8036 1.5532 0.9513 0.8541 0.9245 2.3007 1.7444 1.4797 1.8555 2.8303 4.1672 1.3239 2.0040 9.9979 4.2717 2.6449 2.3399 1.4831 3.9996 3.0654 8.3373 9.6416 9.1410 9.4397 10.0265 5.8212 6.2357 6.2653 6.4000 6.2793 6.3339 6.3457 6.4079 6.4190 6.4523 6.5056 6.5304 0.0121 0.4246 0.4661 1.5506 0.7297 2.3823 0.4376 0.6912 0.1037 1.2090 0.8103 4.2075 0.0083 5.8138 4.4384 3.0473 3.7490 4.1081 0.1485 30.1301 2.3623 0.1254 51.5720 4.8973 28.3765 60.0654 86.7923 28.7459 0.6879 40.1623 8.0656 9.7745 0.0087 0.9521 0.0037 3.8178 11.6587 36.7314 2.8633 0.0061 0.5842 0.0880 0.2284 5.1461 7.3006 8.7555 5.0888 1.6845 14.9353 2.1169 0.0226 2.8591 36.3971 0.3044 67.6458 0.1940 2.9374 270.8565 0.2569 19.5618 0.1678 17.3469 4.2838 8.7851 8.8558 123.0056 12.0608 47.1817 68.1221 1.0020 2.1405 10.9338 4.7217 6.4113 0.5668 2.3109 0.3784 14.9914 10.2382 38.8891 29.3711 11.1326 25.3720 19.7158 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.20 0.00 0.00 0.03 0.00 0.00 -0.14 0.00 0.00 0.02 0.00 0.01 0.23 0.00 0.00 0.07 0.00 0.01 0.09 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 -0.01 -0.16 -0.12 -0.01 0.02 0.12 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.12 -0.12 -0.02 -0.12 0.13 0.01 -0.12 0.00 -0.01 -0.19 0.01 0.00 -0.08 0.07 0.08 0.30 -0.07 -0.06 0.30 -0.01 0.00 0.15 0.00 -0.01 -0.25 -0.22 -0.02 0.07 0.22 0.03 0.07 -0.01 0.00 0.03 0.00 -0.01 -0.17 -0.22 -0.04 -0.18 0.22 0.01 -0.18 0.00 -0.02 -0.30 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 -0.01 -0.07 0.21 -0.01 0.07 -0.21 0.00 0.00 0.00 -0.12 0.00 0.00 -0.08 -0.08 0.22 0.00 0.07 -0.21 0.01 0.00 0.01 0.01 0.00 0.00 0.11 0.00 -0.03 -0.04 0.00 0.02 -0.04 0.00 0.00 -0.12 0.00 0.00 0.02 -0.13 0.38 -0.02 0.13 -0.38 0.00 0.01 0.00 -0.18 0.00 0.00 -0.11 -0.13 0.39 0.00 0.13 -0.38 0.02 0.00 0.01 0.02 0.00 0.00 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