Gaussian 09 GINC-KIMIK2024 CBGUSER 000213121 EM64L-G09RevD.01 17-Nov-2017 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 368.34819999999974 0 1 AuxInfo=1/0/N:25,26,19,20,15,16,17,18,23,24,11,12,9,10,13,14,21,22,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46SSO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s1s11;s2s12;s9;s10;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s7;s8s23;s1;s2;s11;s12;s15;s16;s17;s18;s5;s6;s19;s20;s7;s8;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12861.inp" -scrdir="/scratch/" chk=000213121.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 000213121 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 23 23 24 25 25 25 26 26 26 13 25 14 26 21 22 9 21 33 10 22 34 21 23 37 22 24 38 11 15 12 16 13 27 14 28 17 18 19 29 20 30 19 31 20 32 35 36 24 39 40 41 42 43 44 45 46 1.7588 1.8029 1.7588 1.8029 1.2173 1.2173 1.4326 1.4178 1.0205 1.4326 1.4178 1.0205 1.4191 1.4248 1.014 1.4191 1.4248 1.014 1.4143 1.4025 1.4143 1.4025 1.391 1.0852 1.391 1.0852 1.4013 1.4013 1.3976 1.0951 1.3976 1.0951 1.3961 1.0893 1.3961 1.0893 1.0913 1.0913 1.3497 1.0984 1.0984 1.1003 1.0956 1.0956 1.1003 1.0956 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 14 9 9 21 10 10 22 21 21 23 22 22 24 5 5 11 6 6 12 9 9 13 10 10 14 1 1 11 2 2 12 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 5 4 4 6 7 7 24 8 8 23 1 1 1 41 41 42 2 2 2 44 44 45 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 21 33 33 22 34 34 23 37 37 24 38 38 11 15 15 12 16 16 13 27 27 14 28 28 11 17 17 12 18 18 19 29 29 20 30 30 19 31 31 20 32 32 17 35 35 18 36 36 5 7 7 6 8 8 24 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 106.5423 106.5423 124.6593 115.7999 119.5408 124.6573 115.8007 119.542 119.0688 122.6553 118.2759 119.0689 122.6555 118.2756 116.4348 122.7876 120.7776 116.4357 122.7865 120.7778 118.452 120.3711 121.1769 118.4518 120.371 121.1772 123.7815 114.5549 121.6636 123.7817 114.5546 121.6637 119.1372 120.8104 120.0524 119.1372 120.8097 120.053 118.9111 121.071 120.0179 118.911 121.0709 120.018 121.0584 119.2291 119.7125 121.0584 119.2289 119.7127 124.7523 121.7165 113.5312 124.7514 121.7171 113.5315 120.936 114.6448 124.4192 120.9361 114.6447 124.4192 106.9995 112.2953 112.2927 107.8451 107.8458 109.3434 106.9996 112.2953 112.2928 107.8453 107.8456 109.3434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 25 25 13 13 13 26 26 14 14 14 21 21 33 33 9 9 33 33 22 22 34 34 10 10 34 34 23 23 37 37 21 21 37 37 24 24 38 38 22 22 38 38 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 9 9 27 27 10 10 28 28 1 1 11 11 2 2 12 12 9 9 29 29 10 10 30 30 13 13 31 31 14 14 32 32 7 7 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 23 13 13 25 25 25 14 14 26 26 26 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 11 17 41 42 43 12 18 44 45 46 11 15 11 15 3 7 3 7 12 16 12 16 4 8 4 8 3 5 3 5 24 39 24 39 4 6 4 6 23 40 23 40 13 27 13 27 19 29 19 29 14 28 14 28 20 30 20 30 1 17 1 17 2 18 2 18 19 31 19 31 20 32 20 32 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 8 40 8 40 0.0332 -179.9684 179.9845 61.8402 -61.8718 0.0062 -179.9932 179.9993 61.8548 -61.8572 -179.9806 0.0233 -0.0004 -179.9965 -0.0028 -179.9958 -179.9823 0.0248 179.9474 -0.0561 -0.05 179.9465 0.0122 -179.9817 -179.9905 0.0155 0.0068 180.0 179.9641 -0.0426 179.9491 -0.0558 -0.0101 179.985 0.0118 -179.9941 179.9548 -0.051 179.9416 -0.0648 -0.0039 179.9897 -179.996 0.0031 0.0002 179.9993 179.9955 -0.006 -0.0004 179.9981 179.9951 -0.0065 -0.0015 179.9969 -179.9958 0.0065 0.0006 -179.9971 179.9971 -0.0012 -0.002 179.9997 -179.9995 -0.0002 0.0021 -179.9986 -179.996 0.006 0.0024 -179.9956 -179.9979 0.0031 0.0028 -179.9963 0.0017 -179.9973 -179.9968 0.0042 0.002 -179.9971 179.9998 0.0006 -0.0027 179.9964 179.9953 -0.0056 -0.0037 179.9955 179.9954 -0.0055 179.9806 -0.0124 -0.014 179.993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 276 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 46 46 46 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= 20910 NPrTT= 104800 LenC2= 12905 LenP2D= 39303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.47D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00332 0.00332 0.00915 0.00915 0.01260 0.01260 0.01361 0.01361 0.01363 0.01363 0.01402 0.01402 0.01439 0.01439 0.01448 0.01448 0.01457 0.01457 0.01769 0.01769 0.01904 0.01904 0.01995 0.01995 0.02057 0.02057 0.02088 0.02088 0.02101 0.02101 0.02116 0.02116 0.02131 0.02131 0.02131 0.02131 0.02145 0.02145 0.02754 0.09652 0.09654 0.10376 0.10376 0.11910 0.15672 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16049 0.16111 0.21207 0.21290 0.22000 0.22000 0.22000 0.22000 0.22002 0.22155 0.22772 0.23227 0.23484 0.23491 0.23713 0.24974 0.25000 0.25000 0.25000 0.25000 0.25000 0.25011 0.25599 0.25888 0.26769 0.27777 0.29647 0.33650 0.33663 0.33836 0.33855 0.34011 0.34174 0.34174 0.34175 0.34187 0.34226 0.34664 0.34670 0.34890 0.34896 0.35355 0.35369 0.35928 0.40613 0.40830 0.40831 0.41345 0.41693 0.41743 0.41986 0.42116 0.42497 0.42596 0.42800 0.44251 0.44255 0.44479 0.44644 0.45273 0.45297 0.45304 0.45308 0.45874 0.46033 0.46784 0.48701 0.55813 0.56472 0.86917 0.96585 RFO step: Lambda=-3.24992328D-06. 1 2 3 0.00208443 0.00000222 0.00000000 0.00000070 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.47064 3.54039 3.47064 3.54039 2.39350 2.39350 2.69015 2.65139 1.93175 2.69015 2.65139 1.93175 2.66010 2.66681 1.93083 2.66010 2.66681 1.93083 2.68973 2.67961 2.68973 2.67961 2.66365 2.07288 2.66365 2.07288 2.68222 2.68222 2.66931 2.06055 2.66931 2.06055 2.66279 2.06955 2.66279 2.06955 2.07048 2.07048 2.57377 2.06862 2.06862 2.08055 2.08207 2.08207 2.08055 2.08207 2.08207 1.79426 1.79426 2.22956 2.00470 2.04892 2.22956 2.00470 2.04892 2.11336 2.10611 2.06371 2.11336 2.10611 2.06371 2.03401 2.15251 2.09667 2.03401 2.15251 2.09666 2.10019 2.07888 2.10411 2.10019 2.07888 2.10411 2.16179 2.02857 2.09282 2.16179 2.02857 2.09282 2.06975 2.08965 2.12379 2.06975 2.08965 2.12379 2.07938 2.09988 2.10393 2.07938 2.09988 2.10393 2.12756 2.07640 2.07923 2.12756 2.07640 2.07923 2.18574 2.12823 1.96922 2.18574 2.12822 1.96922 2.15681 1.96628 2.16009 2.15681 1.96628 2.16009 1.83926 1.93592 1.93594 1.90717 1.90716 1.93565 1.83926 1.93593 1.93593 1.90717 1.90717 1.93565 0.00016 -3.14144 3.14141 1.07946 -1.07981 0.00010 -3.14150 -3.14155 1.07968 -1.07958 -3.14152 0.00008 0.00006 -3.14152 -0.00005 -3.14151 3.14155 0.00009 3.14139 -0.00023 -0.00015 3.14142 0.00012 -3.14149 -3.14153 0.00004 0.00006 3.14153 -3.14156 -0.00010 3.14151 -0.00007 -0.00005 3.14155 0.00005 -3.14152 3.14159 0.00002 3.14153 -0.00006 -0.00002 3.14158 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00003 0.00000 3.14158 3.14156 -0.00005 -0.00001 3.14156 -3.14157 0.00004 0.00000 -3.14158 3.14157 -0.00001 -0.00002 3.14159 -3.14158 0.00001 0.00003 -3.14156 -3.14157 0.00003 0.00001 -3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14158 0.00001 0.00001 -3.14159 3.14159 -0.00002 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 3.14158 -0.00002 -0.00003 3.14157 -0.00028 0.00027 -0.00028 0.00027 -0.00037 -0.00037 0.00006 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00002 0.00016 -0.00004 0.00002 0.00016 -0.00004 0.00006 -0.00008 0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00017 -0.00017 -0.00010 0.00005 -0.00010 0.00005 0.00021 -0.00004 0.00021 -0.00004 -0.00001 -0.00001 0.00008 -0.00005 -0.00005 -0.00004 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00010 -0.00010 -0.00023 0.00003 0.00019 -0.00023 0.00003 0.00020 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00009 -0.00019 0.00010 0.00009 -0.00019 0.00010 -0.00018 0.00012 0.00007 -0.00018 0.00012 0.00007 -0.00007 -0.00011 0.00019 -0.00007 -0.00011 0.00019 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00005 -0.00006 0.00007 0.00000 -0.00006 0.00007 0.00000 -0.00006 0.00002 0.00003 -0.00006 0.00002 0.00003 -0.00012 0.00000 0.00011 -0.00012 0.00000 0.00011 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00012 -0.00009 -0.00009 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0.00003 -0.00003 -0.00003 0.00003 -0.00003 -0.00003 -0.00105 -0.00105 0.00012 -0.00054 0.00042 0.00011 -0.00054 0.00043 -0.00018 0.00032 -0.00014 -0.00018 0.00032 -0.00014 -0.00012 -0.00013 0.00025 -0.00012 -0.00013 0.00025 -0.00048 0.00048 0.00000 -0.00048 0.00048 0.00000 -0.00038 -0.00013 0.00051 -0.00038 -0.00013 0.00051 0.00006 -0.00034 0.00029 0.00006 -0.00034 0.00029 -0.00022 0.00026 -0.00004 -0.00022 0.00026 -0.00004 -0.00011 0.00002 0.00009 -0.00011 0.00002 0.00009 0.00017 -0.00070 0.00053 0.00017 -0.00069 0.00053 -0.00016 -0.00009 0.00025 -0.00016 -0.00009 0.00025 -0.00085 -0.00054 -0.00054 0.00059 0.00060 0.00071 -0.00085 -0.00054 -0.00054 0.00060 0.00058 0.00071 0.00003 0.00003 0.00029 0.00036 0.00022 -0.00011 -0.00012 -0.00034 -0.00028 -0.00042 -0.00001 0.00000 -0.00006 -0.00004 0.00024 -0.00033 0.00028 -0.00029 0.00009 0.00009 0.00007 0.00007 -0.00007 0.00002 -0.00005 0.00004 -0.00025 0.00031 -0.00027 0.00028 0.00003 0.00000 0.00005 0.00002 0.00003 -0.00005 0.00009 0.00000 0.00008 0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00106 0.00157 -0.00106 0.00157 -0.00040 -0.00040 0.00042 0.00005 -0.00007 0.00042 0.00005 -0.00007 -0.00006 0.00049 -0.00013 -0.00006 0.00049 -0.00013 0.00015 -0.00011 0.00015 -0.00011 -0.00024 -0.00027 -0.00024 -0.00027 -0.00060 -0.00060 -0.00032 0.00012 -0.00032 0.00012 0.00054 -0.00016 0.00054 -0.00016 -0.00006 -0.00006 0.00016 -0.00017 -0.00017 -0.00018 -0.00033 -0.00033 -0.00018 -0.00033 -0.00033 -0.00044 -0.00044 -0.00069 -0.00028 0.00097 -0.00070 -0.00027 0.00097 -0.00022 0.00056 -0.00034 -0.00022 0.00056 -0.00034 0.00013 -0.00051 0.00038 0.00013 -0.00051 0.00038 -0.00100 0.00065 0.00035 -0.00100 0.00065 0.00035 -0.00040 -0.00069 0.00109 -0.00040 -0.00069 0.00109 0.00020 -0.00058 0.00038 0.00020 -0.00058 0.00039 -0.00039 0.00047 -0.00007 -0.00039 0.00047 -0.00007 -0.00027 0.00012 0.00015 -0.00027 0.00012 0.00015 -0.00027 -0.00019 0.00046 -0.00027 -0.00018 0.00046 -0.00056 0.00011 0.00045 -0.00056 0.00011 0.00045 -0.00104 -0.00086 -0.00086 0.00073 0.00074 0.00123 -0.00104 -0.00086 -0.00086 0.00074 0.00072 0.00123 0.00002 0.00002 0.00027 0.00045 0.00010 -0.00010 -0.00011 -0.00030 -0.00014 -0.00049 -0.00002 -0.00001 -0.00006 -0.00005 0.00023 -0.00031 0.00027 -0.00027 0.00009 0.00010 0.00006 0.00007 -0.00008 0.00001 -0.00005 0.00004 -0.00024 0.00027 -0.00026 0.00026 0.00003 0.00000 0.00004 0.00002 0.00002 -0.00006 0.00008 0.00000 0.00007 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -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 -0.00002 0.00000 0.00001 0.00003 3.46958 3.54196 3.46958 3.54196 2.39310 2.39310 2.69057 2.65144 1.93168 2.69057 2.65144 1.93168 2.66004 2.66730 1.93070 2.66004 2.66730 1.93070 2.68988 2.67949 2.68988 2.67949 2.66341 2.07261 2.66341 2.07261 2.68162 2.68162 2.66899 2.06068 2.66899 2.06068 2.66333 2.06939 2.66333 2.06939 2.07042 2.07042 2.57394 2.06845 2.06845 2.08037 2.08174 2.08174 2.08037 2.08174 2.08174 1.79383 1.79383 2.22887 2.00443 2.04989 2.22887 2.00443 2.04989 2.11314 2.10667 2.06337 2.11314 2.10667 2.06337 2.03414 2.15200 2.09704 2.03414 2.15200 2.09704 2.09919 2.07953 2.10446 2.09919 2.07953 2.10446 2.16139 2.02788 2.09391 2.16139 2.02788 2.09391 2.06995 2.08907 2.12417 2.06994 2.08907 2.12417 2.07899 2.10035 2.10385 2.07899 2.10035 2.10385 2.12730 2.07652 2.07937 2.12730 2.07652 2.07937 2.18547 2.12804 1.96968 2.18547 2.12804 1.96968 2.15625 1.96639 2.16054 2.15625 1.96639 2.16054 1.83822 1.93506 1.93507 1.90790 1.90790 1.93688 1.83822 1.93507 1.93507 1.90790 1.90789 1.93688 0.00019 -3.14142 -3.14150 1.07991 -1.07971 -0.00001 3.14158 3.14133 1.07955 -1.08008 -3.14154 0.00007 0.00000 -3.14157 0.00017 3.14136 -3.14137 -0.00018 3.14148 -0.00012 -0.00008 3.14150 0.00005 -3.14149 -3.14158 0.00008 -0.00018 -3.14138 3.14137 0.00016 3.14154 -0.00007 -0.00001 3.14157 0.00007 -3.14158 -3.14151 0.00002 -3.14158 -0.00001 0.00000 3.14157 -3.14158 0.00001 0.00000 3.14158 3.14157 -0.00002 0.00000 3.14159 3.14157 -0.00002 -0.00001 3.14158 -3.14158 0.00002 0.00000 -3.14158 3.14158 0.00000 -0.00001 -3.14158 3.14159 0.00001 0.00000 -3.14158 -3.14158 0.00002 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 0.00000 -3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14158 0.00000 3.14156 -0.00002 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000370 0.000088 0.006264 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.433255e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 23 23 24 25 25 25 26 26 26 13 25 14 26 21 22 9 21 33 10 22 34 21 23 37 22 24 38 11 15 12 16 13 27 14 28 17 18 19 29 20 30 19 31 20 32 35 36 24 39 40 41 42 43 44 45 46 1.8366 1.8735 1.8366 1.8735 1.2666 1.2666 1.4236 1.4031 1.0222 1.4236 1.4031 1.0222 1.4077 1.4112 1.0218 1.4077 1.4112 1.0218 1.4233 1.418 1.4233 1.418 1.4095 1.0969 1.4095 1.0969 1.4194 1.4194 1.4125 1.0904 1.4125 1.0904 1.4091 1.0952 1.4091 1.0952 1.0957 1.0957 1.362 1.0947 1.0947 1.101 1.1018 1.1018 1.101 1.1018 1.1018 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 14 9 9 21 10 10 22 21 21 23 22 22 24 5 5 11 6 6 12 9 9 13 10 10 14 1 1 11 2 2 12 9 9 19 10 10 20 13 13 19 14 14 20 15 15 17 16 16 18 3 3 5 4 4 6 7 7 24 8 8 23 1 1 1 41 41 42 2 2 2 44 44 45 1 2 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 21 33 33 22 34 34 23 37 37 24 38 38 11 15 15 12 16 16 13 27 27 14 28 28 11 17 17 12 18 18 19 29 29 20 30 30 19 31 31 20 32 32 17 35 35 18 36 36 5 7 7 6 8 8 24 39 39 23 40 40 41 42 43 42 43 43 44 45 46 45 46 46 102.8038 102.8038 127.7445 114.861 117.3945 127.7446 114.861 117.3944 121.0866 120.6714 118.2421 121.0865 120.6714 118.2421 116.5402 123.3298 120.1301 116.5401 123.3298 120.13 120.332 119.1113 120.5567 120.332 119.1113 120.5567 123.8616 116.2284 119.91 123.8616 116.2284 119.91 118.5878 119.7282 121.684 118.5878 119.7283 121.6839 119.1397 120.3142 120.5461 119.1397 120.3142 120.5462 121.9005 118.9687 119.1308 121.9005 118.9687 119.1308 125.2338 121.9383 112.8279 125.2338 121.9383 112.8279 123.5761 112.6598 123.7641 123.5762 112.6598 123.764 105.3816 110.9203 110.9211 109.2728 109.2725 110.9046 105.3816 110.9205 110.9209 109.2726 109.2727 110.9046 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 25 25 13 13 13 26 26 14 14 14 21 21 33 33 9 9 33 33 22 22 34 34 10 10 34 34 23 23 37 37 21 21 37 37 24 24 38 38 22 22 38 38 5 5 15 15 5 5 11 11 6 6 16 16 6 6 12 12 9 9 27 27 10 10 28 28 1 1 11 11 2 2 12 12 9 9 29 29 10 10 30 30 13 13 31 31 14 14 32 32 7 7 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 23 23 23 13 13 25 25 25 14 14 26 26 26 9 9 9 9 21 21 21 21 10 10 10 10 22 22 22 22 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 11 17 41 42 43 12 18 44 45 46 11 15 11 15 3 7 3 7 12 16 12 16 4 8 4 8 3 5 3 5 24 39 24 39 4 6 4 6 23 40 23 40 13 27 13 27 19 29 19 29 14 28 14 28 20 30 20 30 1 17 1 17 2 18 2 18 19 31 19 31 20 32 20 32 17 35 17 35 18 36 18 36 15 35 15 35 16 36 16 36 8 40 8 0.0094 -179.9914 -180.0102 61.8483 -61.8687 0.0055 180.0054 180.0026 61.8613 -61.8557 -179.9958 0.0048 0.0037 -179.9957 -0.0031 180.0045 -180.0026 0.005 179.9883 -0.013 -0.0084 179.9903 0.007 -179.9943 -179.9964 0.0023 0.0036 -180.0037 180.0018 -0.0055 179.9952 -0.0043 -0.0031 179.9974 0.0027 -179.9961 -180.0002 0.0011 -180.0037 -0.0036 -0.0009 179.9992 -179.9994 0.0005 0.0 179.9999 179.9996 -0.0015 0.0002 179.9992 179.9982 -0.003 -0.0006 179.9983 -179.9987 0.0023 0.0 -179.999 179.9988 -0.0003 -0.001 -180.0002 180.0005 0.0006 0.0017 -179.9982 -179.9988 0.0015 0.0004 -179.9992 -179.9999 0.0003 0.0 -179.9998 -0.0001 179.9996 -179.9991 0.0007 0.0006 -180.0 -180.0004 -0.001 -0.0002 -179.9999 179.9995 -0.0003 -0.0006 180.0 179.9992 -0.0002 179.9991 -0.001 -0.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.34819999999974 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4.672620 8.718654 6.068722 9.978999 4.909364 7.824344 6.750286 10.205590 6.244634 9.212039 2.119639 4.997951 2.097645 2.658314 6.805349 11.284514 4.390386 8.750235 4.838406 7.119784 7.843357 11.256589 2.179291 6.515292 7.071094 9.625708 0.000000 11.586037 7.400623 4.933114 3.251325 6.297485 2.507676 4.065929 1.021752 7.535299 3.927201 8.718657 4.672618 9.979001 6.068720 7.824342 4.909366 10.205590 6.750286 9.212037 6.244636 4.997953 2.119639 2.658315 2.097645 11.284519 6.805343 8.750240 4.390381 7.119780 4.838410 11.256588 7.843357 6.515294 2.179289 9.625705 7.071097 4.591133 0.000000 9.202423 9.937954 2.386310 4.863569 3.948275 4.979955 2.092873 2.763638 5.068516 6.399675 6.334794 7.222242 7.525735 8.614823 5.275312 7.206620 7.672221 9.235774 6.661456 8.597918 2.567208 4.162200 1.094667 2.170373 9.105019 9.230045 6.523421 6.908630 4.582797 6.895038 8.714542 10.330917 4.392258 4.727419 7.096110 9.313534 3.002508 2.550591 0.000000 9.937955 9.202423 4.863569 2.386308 4.979953 3.948274 2.763637 2.092873 6.399673 5.068517 7.222242 6.334793 8.614823 7.525736 7.206616 5.275316 9.235771 7.672225 8.597913 6.661460 4.162199 2.567207 2.170372 1.094667 9.230049 9.105017 6.908632 6.523418 6.895030 4.582804 10.330914 8.714546 4.727418 4.392257 9.313528 7.096117 2.550588 3.002509 3.156363 0.000000 2.411715 19.363473 8.529110 12.406285 6.286252 14.077811 8.270997 11.871030 5.614037 15.246023 4.196822 16.492119 3.841154 17.703400 6.526705 15.312720 5.074663 17.768604 6.275937 16.620012 7.686947 12.733351 9.681438 10.463819 1.100978 19.083915 3.674321 16.555858 7.583984 14.433979 5.282271 18.763841 5.824870 14.318667 7.220446 16.801039 7.805623 12.325006 10.182761 10.177767 0.000000 2.489584 17.850989 7.134745 10.947656 4.870142 12.572898 6.783711 10.363715 4.350498 13.752317 3.027860 14.984331 3.110816 16.204398 5.407390 13.853936 4.464850 16.298318 5.426827 15.174188 6.244349 11.239649 8.183158 8.963940 1.101785 17.558157 2.364167 15.036716 6.401183 12.999049 4.968561 17.302951 4.374632 12.802746 6.451911 15.390796 6.325056 10.813043 8.697610 8.701817 1.796343 0.000000 2.489595 17.851066 7.135021 10.947720 4.870332 12.573020 6.783856 10.363834 4.350732 13.752414 3.028053 14.984425 3.111014 16.204478 5.407663 13.854019 4.465093 16.298386 5.427104 15.174255 6.244578 11.239748 8.183310 8.964051 1.101785 17.558269 2.364263 15.036816 6.401470 12.999132 4.968789 17.303011 4.374735 12.802898 6.452201 15.390853 6.325136 10.813188 8.697803 8.701888 1.796340 1.814980 0.000000 19.363469 2.411715 12.406283 8.529112 14.077807 6.286251 11.871025 8.270993 15.246018 5.614037 16.492115 4.196823 17.703394 3.841154 15.312711 6.526705 17.768596 5.074663 16.620002 6.275937 12.733347 7.686946 10.463815 9.681434 19.083915 1.100978 16.555856 3.674321 14.433968 7.583984 18.763832 5.282271 14.318663 5.824867 16.801027 7.220446 12.325001 7.805617 10.177762 10.182758 20.114381 18.586456 18.586560 0.000000 17.851167 2.489587 10.947797 7.134985 12.573086 4.870315 10.363899 6.783900 13.752493 4.350676 14.984510 3.028030 16.204571 3.110938 13.854098 5.407557 16.298479 4.464966 15.174342 5.426971 11.239814 6.244567 8.964116 8.183354 17.558342 1.101785 15.036902 2.364354 12.999203 6.401360 17.303107 4.968645 12.802956 4.374750 15.390939 6.452048 10.813246 6.325210 8.701967 8.697828 18.586632 17.014406 17.111062 1.796341 0.000000 17.850881 2.489592 10.947576 7.134783 12.572825 4.870157 10.363641 6.783659 13.752229 4.350554 14.984238 3.027883 16.204295 3.110892 13.853841 5.407496 16.298210 4.464978 15.174083 5.426960 11.239576 6.244358 8.963866 8.183105 17.558083 1.101785 15.036627 2.364077 12.998958 6.401293 17.302838 4.968705 12.802682 4.374611 15.390688 6.452064 10.812974 6.324971 8.701730 8.697579 18.586385 17.110681 17.014274 1.796343 1.814980 0.000000 0.6293117 0.0309568 0.0295168 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= 262 263 265 265 265 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20910 NPrTT= 104800 LenC2= 12892 LenP2D= 39132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.02D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 262 264 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1861.35114296846 -1861.20318278516 0.147960183298 -1861.75812426574 -0.554941480578 -1861.81465413277 -0.056529867033 -1861.94936540791 -0.134711275136 -1861.96276477341 -0.013399365508 -1861.96361591349 -0.000851140076 -1861.96371197660 -0.000096063108 -1861.96371712894 -0.000005152338 -1861.96405875777 -0.000341628837 -1861.96406177733 -0.000003019556 -1861.96406041795 0.000001359381 -1861.96406240015 -0.000001982204 -1861.96406244305 -0.000000042894 -1861.96406244396 -0.000000000914 -1861.96406244412 -0.000000000157 -1861.96406244416 -0.000000000039 -1861.96406244 17 1.855807340607e+03 -8.742841240668e+03 2.841754318198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97587598e-05 -2.14020752e-05 2.51224899e-03 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 16 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041057441 -0.004657134 -0.000005457 0.041057030 0.004659598 -0.000003819 0.005934722 -0.065520904 -0.000090553 -0.005942077 0.065521979 -0.000005638 0.002167474 -0.009319156 -0.000024068 -0.002166272 0.009315089 -0.000005394 -0.001508014 -0.018142566 -0.000035458 0.001507056 0.018142639 -0.000017600 0.015879160 0.013808389 0.000022009 -0.015874451 -0.013813990 0.000007044 0.008539790 -0.005387918 -0.000003130 -0.008544566 0.005386835 -0.000006473 0.003679259 0.001530817 -0.000003738 -0.003676740 -0.001528678 -0.000005580 0.011456021 -0.014658093 -0.000011663 -0.011453015 0.014662649 -0.000013331 -0.003188650 -0.012000949 -0.000013543 0.003186400 0.011999795 -0.000010005 -0.004349719 -0.005702431 -0.000006605 0.004349953 0.005702453 -0.000003117 -0.003566772 0.072506771 0.000113530 0.003563766 -0.072510558 0.000018149 -0.017844501 0.005937464 0.000014354 0.017844928 -0.005936468 0.000006188 0.007936139 0.021133420 0.000021907 -0.007934980 -0.021134352 0.000023978 0.001703783 0.006972094 0.000008533 -0.001703067 -0.006971487 0.000007251 -0.002432687 0.004556458 0.000005875 0.002436068 -0.004555508 0.000005983 -0.004269898 0.000255375 0.000000772 0.004270800 -0.000254815 0.000002409 0.001639751 0.000183230 0.000005187 -0.001639994 -0.000180949 0.000009587 -0.000610584 -0.002606382 -0.000006050 0.000610827 0.002606522 -0.000005536 -0.001747945 0.005571481 0.000010184 0.001748576 -0.005570144 0.000004421 -0.002118197 0.004045102 -0.000000081 0.002118104 -0.004045607 -0.000006875 -0.001542083 -0.001236049 0.000000495 0.002918339 0.000974520 -0.004419357 0.002914025 0.000974281 0.004418005 0.001542106 0.001236291 -0.000000294 -0.002917516 -0.000977179 -0.004420029 -0.002914907 -0.000971936 0.004417533 0.072510558 0.014207463 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1861.98577793659 -1861.98588129822 -0.000103361624 -1861.98586196016 0.000019338055 -1861.98588845013 -0.000026489972 -1861.98603079035 -0.000142340217 -1861.98603396538 -0.000003175027 -1861.98603193245 0.000002032929 -1861.98603443582 -0.000002503371 -1861.98603451260 -0.000000076785 -1861.98603451308 -0.000000000472 -1861.98603451326 -0.000000000188 -1861.98603451325 0.000000000012 -1861.98603451 12 1.854657289500e+03 -8.697846291780e+03 2.819776876037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093856 -88.093856 -18.743351 -18.743350 -14.053654 -14.053654 -14.052952 -14.052949 -10.043158 -10.043156 -9.963003 -9.963003 -9.946707 -9.946222 -9.944055 -9.944055 -9.931501 -9.931501 -9.915675 -9.915674 -9.908698 -9.908697 -9.905378 -9.905378 -9.897463 -9.897463 -7.694933 -7.694932 -5.718498 -5.718498 -5.713095 -5.713095 -5.703859 -5.703859 -0.975468 -0.974788 -0.883126 -0.880835 -0.868201 -0.857747 -0.784738 -0.783762 -0.732492 -0.730432 -0.709871 -0.689052 -0.674980 -0.672769 -0.668975 -0.613615 -0.602814 -0.602812 -0.582379 -0.571018 -0.558793 -0.558769 -0.549255 -0.536458 -0.510582 -0.510367 -0.486318 -0.471506 -0.454641 -0.448408 -0.439844 -0.429372 -0.411791 -0.410599 -0.410489 -0.406970 -0.401485 -0.401416 -0.395079 -0.395010 -0.388338 -0.388241 -0.377076 -0.366197 -0.360904 -0.358130 -0.354557 -0.352110 -0.344908 -0.330708 -0.330497 -0.318526 -0.311973 -0.311878 -0.294745 -0.288967 -0.288902 -0.279932 -0.262754 -0.247078 -0.247064 -0.228416 -0.224950 -0.208777 -0.206097 -0.187039 -0.184253 -0.171393 -0.056346 -0.041335 -0.037154 -0.035864 -0.016104 -0.001932 -0.001844 0.007227 0.011182 0.015486 0.022860 0.025380 0.027037 0.063129 0.074423 0.085124 0.086720 0.092545 0.101614 0.101672 0.107629 0.117576 0.123647 0.134212 0.138606 0.138866 0.145391 0.151424 0.151840 0.151841 0.152590 0.170885 0.172188 0.176234 0.178849 0.180751 0.190534 0.211551 0.222231 0.223706 0.232441 0.233484 0.236350 0.237199 0.239478 0.240944 0.247956 0.248643 0.252607 0.253579 0.277979 0.278855 0.279047 0.281747 0.283756 0.288767 0.288816 0.296484 0.302310 0.310657 0.313711 0.315452 0.317027 0.333560 0.334152 0.335766 0.339876 0.348657 0.349507 0.350617 0.357310 0.359307 0.366299 0.367816 0.373898 0.386015 0.386210 0.400867 0.401771 0.403040 0.404011 0.404916 0.407650 0.410846 0.417998 0.419029 0.424848 0.428946 0.430604 0.447035 0.450179 0.465790 0.472113 0.473865 0.474610 0.487484 0.492630 0.505332 0.509323 0.517724 0.523151 0.523789 0.537391 0.540300 0.557549 0.578401 0.580274 0.587466 0.591454 0.608813 0.613677 0.621065 0.621624 0.624197 0.624401 0.643273 0.647715 0.663238 0.667398 0.675591 0.675619 0.698098 0.728116 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-0.01524 0.02050 0.00937 -0.01149 0.01917 -0.02196 -0.04956 -0.02295 0.21867 -0.20133 -0.02602 -0.22456 -0.02591 -0.06446 -0.62925 -0.14450 -0.00272 -0.88516 0.31964 0.27245 0.62444 -0.43863 0.31241 0.28492 0.05287 0.05308 -0.23871 -0.32340 -0.13128 -0.12762 -0.30454 -0.26313 -0.10121 -0.32697 -0.29184 -1.34368 -1.34231 0.04994 -0.21184 -0.61286 -0.62430 0.15233 -0.22528 -0.14453 0.09319 0.00890 0.15068 -0.20126 -0.06564 0.25556 0.27543 0.19676 0.18899 0.00311 0.04223 0.01819 -0.01547 -0.04235 0.09083 0.06743 -0.00206 -0.01405 -0.00175 0.06418 -0.06344 0.01520 0.01508 0.10988 0.10998 -0.05076 0.04915 -0.00753 0.00425 -0.00265 -0.00403 -0.00124 -0.12909 -0.12818 0.01093 0.01100 -0.02503 0.02474 -0.00418 0.00396 -0.00151 0.01360 -0.01390 0.00935 0.00909 -0.00323 -0.00265 -0.00178 -0.00294 -0.00075 -0.00003 -0.00894 0.00864 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74105 1.22734 0.97794 1.00777 1.08085 0.85637 1.79525 1.78820 1.81173 0.21165 0.21222 0.20922 0.65617 0.57260 0.86489 0.54256 0.28476 0.95795 0.74105 1.22734 0.97794 1.00777 1.08085 0.85637 1.79525 1.78820 1.81173 0.21165 0.21222 0.20922 0.65617 0.57260 0.86489 0.54256 0.28476 0.95795 1.13250 0.85922 0.97100 0.85891 1.29640 1.01420 1.07631 0.44951 0.22302 0.41022 1.13250 0.85922 0.97100 0.85891 1.29640 1.01420 1.07631 0.44951 0.22302 0.41022 1.15909 0.83119 0.81782 0.74678 0.96148 0.97253 1.19663 0.15306 0.16791 0.49684 1.15909 0.83119 0.81782 0.74678 0.96148 0.97253 1.19663 0.15306 0.16791 0.49684 1.15909 0.83123 0.82212 0.71877 0.96305 0.97347 1.19553 0.14334 0.14351 0.48692 1.15909 0.83123 0.82212 0.71877 0.96305 0.97347 1.19553 0.14334 0.14351 0.48692 1.17440 0.81405 0.76647 0.30486 0.81452 0.94526 0.80526 -0.09714 -0.22181 0.19624 1.17440 0.81405 0.76647 0.30486 0.81452 0.94526 0.80526 -0.09714 -0.22181 0.19624 1.17426 0.81402 0.73781 0.57444 0.90013 0.91790 0.83079 0.00688 0.17525 0.28107 1.17426 0.81402 0.73781 0.57444 0.90013 0.91790 0.83079 0.00688 0.17525 0.28107 1.17445 0.81398 0.74553 0.64208 0.87872 0.89622 0.78994 -0.05951 0.00994 0.25883 1.17445 0.81398 0.74553 0.64208 0.87872 0.89622 0.78994 -0.05951 0.00994 0.25883 1.17432 0.81411 0.74934 0.55469 0.94659 0.90679 0.78126 0.07276 0.12342 0.24224 1.17432 0.81411 0.74934 0.55469 0.94659 0.90679 0.78126 0.07276 0.12342 0.24224 1.17435 0.81415 0.74967 0.53316 0.94059 0.89084 0.79205 0.17847 -0.04682 0.24226 1.17435 0.81415 0.74967 0.53316 0.94059 0.89084 0.79205 0.17847 -0.04682 0.24226 1.17442 0.81410 0.75648 0.52794 0.91509 0.94015 0.74583 -0.05107 0.13008 0.24749 1.17442 0.81410 0.75648 0.52794 0.91509 0.94015 0.74583 -0.05107 0.13008 0.24749 1.17444 0.81443 0.78970 0.12072 0.84533 0.85944 0.79636 0.10822 0.03873 0.15555 1.17444 0.81443 0.78970 0.12072 0.84533 0.85944 0.79636 0.10822 0.03873 0.15555 1.17428 0.81435 0.74799 0.42742 0.82834 0.94846 0.84150 -0.00365 0.11476 0.24642 1.17428 0.81435 0.74799 0.42742 0.82834 0.94846 0.84150 -0.00365 0.11476 0.24642 1.17426 0.81437 0.72339 0.81742 0.92942 0.81748 0.95182 0.22589 0.17204 0.24401 1.17426 0.81437 0.72339 0.81742 0.92942 0.81748 0.95182 0.22589 0.17204 0.24401 0.51685 0.25997 0.51685 0.25997 0.50563 0.18494 0.50563 0.18494 0.51397 0.24313 0.51397 0.24313 0.49996 0.21242 0.49996 0.21242 0.51540 0.25722 0.51540 0.25722 0.49695 0.20773 0.49695 0.20773 0.50652 0.22642 0.50652 0.22642 0.50531 0.22823 0.50721 0.23110 0.50721 0.23110 0.50531 0.22823 0.50721 0.23110 0.50721 0.23111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.201468 0.201468 -0.291295 -0.291295 -0.503325 -0.503325 -0.437040 -0.437040 0.497879 0.497880 -0.412557 -0.412556 -0.150179 -0.150179 -0.365517 -0.365518 -0.268722 -0.268722 -0.200520 -0.200519 0.297075 0.297075 -0.139871 -0.139871 -0.870107 -0.870107 0.223179 0.223179 0.309428 0.309427 0.242892 0.242892 0.287620 0.287620 0.227381 0.227381 0.295316 0.295316 0.267054 0.267054 0.266457 0.261693 0.261689 0.266457 0.261697 0.261686 0.00000 6.51504228e-06 9.84144890e-07 -3.53864902e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0001 0.0001 -189.7090 -148.9506 -179.1888 -40.3059 -0.0040 0.0012 -17.0929 23.6656 -6.5726 -40.3059 -0.0040 0.0012 -0.0510 -0.0058 -102.2388 -0.0146 -0.0093 -36.1054 -0.0179 -0.0018 -28.3284 -7.6668 -46293.1939 -2144.6999 -248.6258 -534.8457 -0.1158 51.6449 -0.0621 -0.1418 -0.0721 -6020.6568 -7774.7677 -450.6619 0.0729 -0.0444 60.3359 0 -1861.9860345 4.874E-9 1.581E-4 -12.7081643,17.5947617,-4.8865973,-29.9664785,-0.0030053,0.0008859 C01 [X(C18H20N4O2S2)] 0.0000065 0.000001 -0.0000354 @ 0.000044337 -0.000425710 -0.000000778 -0.000044309 0.000425706 0.000000803 -0.000080185 0.000365572 -0.000005755 0.000080493 -0.000365454 0.000001253 0.000175297 0.000099825 -0.000003792 -0.000175276 -0.000099760 0.000002240 -0.000189460 0.000150206 -0.000004207 0.000189454 -0.000150172 -0.000001129 -0.000170980 -0.000205217 -0.000000947 0.000170921 0.000205197 -0.000001415 -0.000060027 0.000344162 0.000000360 0.000060058 -0.000344159 0.000000221 0.000053986 -0.000152728 0.000000437 -0.000054000 0.000152734 -0.000001064 -0.000094310 0.000048414 -0.000000824 0.000094289 -0.000048426 0.000001122 -0.000322426 0.000371404 0.000000343 0.000322459 -0.000371471 0.000000052 0.000247249 -0.000142650 -0.000000048 -0.000247384 0.000142644 0.000000115 0.000033675 -0.000439218 0.000016122 -0.000033682 0.000439158 -0.000002771 0.000159226 -0.000294303 -0.000001024 -0.000159229 0.000294303 0.000000202 0.000343948 0.000507883 0.000000544 -0.000343951 -0.000507887 -0.000000848 -0.000036313 -0.000048898 0.000000334 0.000036325 0.000048878 -0.000000965 0.000077184 0.000009125 0.000000398 -0.000077365 -0.000009111 -0.000000359 0.000046614 -0.000015640 0.000000134 -0.000046629 0.000015648 -0.000000058 -0.000084774 -0.000019189 -0.000000599 0.000084796 0.000019186 0.000000903 0.000006017 0.000014154 -0.000000018 -0.000006015 -0.000014155 0.000000075 0.000069811 -0.000035531 -0.000000372 -0.000069843 0.000035500 0.000000581 -0.000023847 0.000046949 0.000000283 0.000023870 -0.000046971 0.000000012 -0.000035453 -0.000093337 -0.000000164 -0.000076919 -0.000087344 0.000018773 -0.000075921 -0.000088278 -0.000019227 0.000035448 0.000093346 0.000000421 0.000075721 0.000088251 0.000019316 0.000077120 0.000087366 -0.000018682 368.34819999999974 AuxInfo=1/0/N:25,26,19,20,15,16,17,18,23,24,11,12,9,10,13,14,21,22,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46SSO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s1s11;s2s12;s9;s10;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s7;s8s23;s1;s2;s11;s12;s15;s16;s17;s18;s5;s6;s19;s20;s7;s8;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000213121 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H20N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.34819999999974 0 1 AuxInfo=1/0/N:25,26,19,20,15,16,17,18,23,24,11,12,9,10,13,14,21,22,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46SSO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s1s11;s2s12;s9;s10;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s7;s8s23;s1;s2;s11;s12;s15;s16;s17;s18;s5;s6;s19;s20;s7;s8;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14346.inp" -scrdir="/scratch/" chk=000213121-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 000213121 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 32 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000490 0.000158 0.006959 0.003026 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.015540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2161.4261267184 316 728 316 102 102 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.34819999999974 AuxInfo=1/0/N:25,26,19,20,15,16,17,18,23,24,11,12,9,10,13,14,21,22,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46SSO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s1s11;s2s12;s9;s10;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s7;s8s23;s1;s2;s11;s12;s15;s16;s17;s18;s5;s6;s19;s20;s7;s8;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.892656 0.000000 7.183386 12.297668 0.000000 12.297666 7.183390 6.981039 0.000000 5.289317 13.634399 2.371342 7.358781 0.000000 13.634400 5.289317 7.358786 2.371343 8.415165 0.000000 7.572537 11.320751 2.339256 5.092329 2.341488 6.079591 0.000000 11.320753 7.572534 5.092333 2.339256 6.079592 2.341487 3.751399 0.000000 4.185120 14.920300 3.006572 8.774527 1.423566 9.749120 3.718490 7.407680 0.000000 14.920301 4.185120 8.774530 3.006575 9.749120 1.423565 7.407679 3.718489 11.105348 0.000000 2.871357 16.047760 4.405310 9.605714 2.421400 10.809876 4.731713 8.482717 1.423344 12.122193 0.000000 16.047760 2.871358 9.605716 4.405313 10.809875 2.421400 8.482715 4.731711 12.122192 1.423344 13.214316 0.000000 1.836584 17.348306 5.406468 11.000366 3.725684 12.140731 6.065317 9.804030 2.457455 13.472040 1.409543 14.532474 0.000000 17.348308 1.836584 11.000369 5.406473 12.140731 3.725684 9.804029 6.065316 13.472040 2.457455 14.532475 1.409543 15.866352 0.000000 4.681195 15.209718 2.920680 9.519452 2.501097 10.194850 4.443390 7.878815 1.417986 11.594681 2.462276 12.491165 2.846972 13.876175 0.000000 15.209724 4.681195 9.519459 2.920687 10.194852 2.501098 7.878817 4.443392 11.594684 1.417986 12.491169 2.462275 13.876179 2.846972 12.229716 0.000000 2.773407 17.605554 5.363304 11.609630 4.257628 12.508448 6.539548 10.171134 2.836098 13.885319 2.448802 14.849026 1.419368 16.218418 2.466661 14.418036 0.000000 17.605558 2.773407 11.609635 5.363310 12.508449 4.257628 10.171135 6.539549 13.885320 2.836098 14.849029 2.448801 16.218420 1.419368 14.418034 2.466661 16.684194 0.000000 4.098074 16.582815 4.285622 10.923307 3.765039 11.599560 5.838313 9.288079 2.433680 13.002284 2.808375 13.883079 2.438831 15.272212 1.412539 13.642051 1.409086 15.827617 0.000000 16.582821 4.098074 10.923314 4.285630 11.599563 3.765040 9.288082 5.838315 13.002287 2.433682 13.883084 2.808375 15.272216 2.438832 13.642051 1.412539 15.827619 1.409086 15.054424 0.000000 6.636184 12.383877 1.266587 6.457270 1.403055 7.236856 1.407664 4.897768 2.537797 8.611453 3.767623 9.594125 4.983502 10.953009 3.062482 9.183537 5.273958 11.414889 4.469453 10.595990 0.000000 12.383878 6.636185 6.457273 1.266587 7.236855 1.403055 4.897766 1.407664 8.611452 2.537798 9.594125 3.767624 10.953009 4.983504 9.183533 3.062486 11.414887 5.273961 10.595986 4.469457 6.153559 0.000000 8.944618 9.969329 2.809534 4.171507 3.666666 4.784408 1.411212 2.443865 4.967840 6.157308 6.085154 7.155940 7.380140 8.504798 5.463989 6.771654 7.728398 8.965519 6.876371 8.182962 2.454474 3.719704 0.000000 9.969331 8.944616 4.171508 2.809533 4.784408 3.666666 2.443864 1.411213 6.157308 4.967840 7.155941 6.085153 8.504798 7.380140 6.771650 5.463993 8.965517 7.728400 8.182958 6.876376 3.719704 2.454473 1.361982 0.000000 1.873495 18.386682 7.428190 11.502314 5.194050 13.097450 7.221884 10.862540 4.519472 14.295195 3.107288 15.516690 2.899671 16.750413 5.475752 14.419189 4.230824 16.864021 5.332200 15.747997 6.596227 11.770164 8.633064 9.461056 0.000000 18.386679 1.873496 11.502313 7.428193 13.097446 5.194049 10.862535 7.221879 14.295191 4.519472 15.516687 3.107289 16.750409 2.899670 14.419181 5.475753 16.864014 4.230825 15.747988 5.332200 11.770161 6.596226 9.461051 8.633060 18.061771 0.000000 3.046350 15.952707 4.895513 9.257659 2.612174 10.671783 4.685698 8.389496 2.179059 11.925560 1.096919 13.092316 2.182234 14.367022 3.448990 12.173347 3.447554 14.580757 3.905212 13.541422 4.012690 9.387989 6.092178 7.008264 2.585040 15.547804 0.000000 15.952705 3.046350 9.257660 4.895514 10.671780 2.612173 8.389492 4.685694 11.925557 2.179059 13.092314 1.096920 14.367019 2.182234 12.173341 3.448990 14.580752 3.447554 13.541415 3.905213 9.387988 4.012689 7.008261 6.092175 15.547805 2.585041 13.061613 0.000000 5.771494 14.447083 2.202831 9.114665 2.751598 9.560251 4.173053 7.292757 2.175570 10.976951 3.448068 11.789065 3.937328 13.188259 1.090399 11.711371 3.458939 13.812280 2.191393 13.117845 2.772912 8.649061 4.961553 6.314479 6.519348 13.571072 4.344079 11.401490 0.000000 14.447091 5.771493 9.114674 2.202840 9.560256 2.751599 7.292762 4.173059 10.976956 2.175570 11.789072 3.448068 13.188265 3.937328 11.711373 1.090399 13.812285 3.458939 13.117847 2.191392 8.649068 2.772918 6.314486 4.961560 13.571082 6.519348 11.401499 4.344079 11.274949 0.000000 2.870984 18.652436 6.376239 12.704357 5.352684 13.581091 7.631400 11.246688 3.931242 14.963270 3.442740 15.910573 2.187043 17.285171 3.456216 15.508944 1.095161 17.767148 2.180249 16.919048 6.352950 12.500516 8.806095 10.053354 4.613862 17.875002 4.356316 15.620981 4.362490 14.907071 0.000000 18.652441 2.870984 12.704362 6.376246 13.581093 5.352685 11.246689 7.631401 14.963272 3.931243 15.910577 3.442740 17.285174 2.187043 15.508943 3.456216 17.767149 1.095161 16.919046 2.180249 12.500518 6.352953 10.053356 8.806098 17.875010 4.613862 15.620987 4.356316 14.907067 4.362489 18.851513 0.000000 5.225762 13.704625 3.248596 7.104446 1.022236 8.427434 2.450724 6.139183 2.072465 9.696823 2.513228 10.846744 3.920439 12.130946 3.375127 10.002531 4.741718 12.383715 4.506092 11.387367 2.081676 7.159530 3.861828 4.761607 4.771284 13.304425 2.250476 10.811906 3.753106 9.280925 5.816130 13.435831 0.000000 13.704625 5.225760 7.104450 3.248596 8.427434 1.022236 6.139181 2.450722 9.696823 2.072463 10.846745 2.513226 12.130945 3.920437 10.002528 3.375127 12.383714 4.741717 11.387363 4.506092 7.159531 2.081674 4.761606 3.861826 13.304428 4.771282 10.811908 2.250473 9.280920 3.753107 13.435829 5.816129 8.562605 0.000000 4.938231 16.917309 4.718922 11.585097 4.659785 12.075149 6.554457 9.807696 3.424846 13.492595 3.904022 14.289261 3.429539 15.691530 2.166765 14.219826 2.165433 16.328116 1.095651 15.627948 5.151334 11.158503 7.457031 8.799743 6.325950 15.975336 5.000863 13.871174 2.516100 13.760337 2.499089 17.422963 5.482363 11.777866 0.000000 16.917317 4.938231 11.585105 4.718930 12.075153 4.659785 9.807700 6.554460 13.492600 3.424847 14.289267 3.904022 15.691536 3.429539 14.219828 2.166765 16.328120 2.165432 15.627949 1.095651 11.158508 5.151338 8.799748 7.457036 15.975347 6.325950 13.871183 5.000863 13.760335 2.516099 17.422967 2.499089 11.777870 5.482362 16.255176 0.000000 7.400626 11.586035 3.251325 4.933110 2.507676 6.297484 1.021752 4.065928 3.927201 7.535298 4.672620 8.718655 6.068722 9.979000 4.909364 7.824345 6.750286 10.205590 6.244633 9.212039 2.119638 4.997951 2.097645 2.658314 6.805349 11.284514 4.390385 8.750235 4.838405 7.119784 7.843357 11.256589 2.179291 6.515292 7.071094 9.625709 0.000000 11.586037 7.400623 4.933114 3.251325 6.297485 2.507677 4.065928 1.021752 7.535299 3.927201 8.718657 4.672618 9.979000 6.068720 7.824343 4.909367 10.205589 6.750286 9.212036 6.244636 4.997953 2.119639 2.658315 2.097645 11.284519 6.805343 8.750239 4.390381 7.119780 4.838411 11.256588 7.843357 6.515295 2.179290 9.625705 7.071097 4.591133 0.000000 9.202423 9.937955 2.386309 4.863569 3.948275 4.979956 2.092873 2.763639 5.068516 6.399676 6.334793 7.222243 7.525735 8.614824 5.275312 7.206621 7.672221 9.235774 6.661455 8.597918 2.567207 4.162200 1.094667 2.170373 9.105019 9.230045 6.523420 6.908630 4.582796 6.895038 8.714541 10.330918 4.392258 4.727420 7.096110 9.313534 3.002508 2.550591 0.000000 9.937956 9.202423 4.863569 2.386307 4.979953 3.948274 2.763637 2.092873 6.399674 5.068517 7.222243 6.334793 8.614823 7.525736 7.206616 5.275316 9.235771 7.672224 8.597913 6.661460 4.162199 2.567207 2.170372 1.094667 9.230049 9.105016 6.908632 6.523417 6.895030 4.582803 10.330915 8.714545 4.727419 4.392256 9.313528 7.096116 2.550589 3.002508 3.156364 0.000000 2.411716 19.363473 8.529110 12.406285 6.286252 14.077812 8.270998 11.871031 5.614037 15.246023 4.196823 16.492119 3.841154 17.703400 6.526706 15.312720 5.074664 17.768604 6.275937 16.620012 7.686947 12.733351 9.681438 10.463820 1.100978 19.083915 3.674322 16.555858 7.583985 14.433979 5.282272 18.763841 5.824869 14.318667 7.220446 16.801039 7.805623 12.325006 10.182761 10.177768 0.000000 2.489584 17.850989 7.134745 10.947656 4.870141 12.572899 6.783712 10.363716 4.350498 13.752317 3.027860 14.984331 3.110816 16.204398 5.407390 13.853937 4.464850 16.298318 5.426826 15.174188 6.244349 11.239650 8.183159 8.963940 1.101784 17.558157 2.364167 15.036716 6.401184 12.999049 4.968561 17.302952 4.374631 12.802747 6.451911 15.390797 6.325056 10.813043 8.697610 8.701818 1.796343 0.000000 2.489595 17.851067 7.135021 10.947719 4.870332 12.573020 6.783856 10.363834 4.350732 13.752414 3.028054 14.984424 3.111014 16.204478 5.407664 13.854019 4.465094 16.298386 5.427104 15.174255 6.244578 11.239748 8.183310 8.964051 1.101785 17.558269 2.364264 15.036816 6.401470 12.999131 4.968790 17.303011 4.374734 12.802898 6.452202 15.390853 6.325136 10.813188 8.697802 8.701888 1.796340 1.814980 0.000000 19.363469 2.411716 12.406284 8.529113 14.077808 6.286251 11.871025 8.270993 15.246018 5.614038 16.492115 4.196823 17.703395 3.841154 15.312712 6.526706 17.768596 5.074664 16.620002 6.275937 12.733347 7.686946 10.463815 9.681434 19.083915 1.100978 16.555856 3.674322 14.433968 7.583985 18.763832 5.282271 14.318664 5.824868 16.801027 7.220446 12.325001 7.805618 10.177763 10.182758 20.114382 18.586457 18.586561 0.000000 17.851168 2.489587 10.947797 7.134986 12.573087 4.870315 10.363898 6.783899 13.752493 4.350676 14.984510 3.028030 16.204571 3.110938 13.854099 5.407557 16.298479 4.464966 15.174342 5.426970 11.239814 6.244567 8.964116 8.183354 17.558342 1.101784 15.036902 2.364354 12.999203 6.401361 17.303107 4.968645 12.802957 4.374750 15.390939 6.452048 10.813246 6.325210 8.701968 8.697828 18.586632 17.014407 17.111062 1.796341 0.000000 17.850881 2.489592 10.947577 7.134784 12.572825 4.870157 10.363641 6.783658 13.752229 4.350554 14.984238 3.027883 16.204296 3.110892 13.853842 5.407496 16.298211 4.464978 15.174083 5.426960 11.239577 6.244358 8.963866 8.183106 17.558083 1.101784 15.036627 2.364077 12.998958 6.401294 17.302839 4.968705 12.802682 4.374611 15.390688 6.452063 10.812975 6.324971 8.701731 8.697579 18.586385 17.110682 17.014274 1.796343 1.814979 0.000000 C18H20N4O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.34819999999974 AuxInfo=1/0/N:25,26,19,20,15,16,17,18,23,24,11,12,9,10,13,14,21,22,7,8,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:46SSO1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s6;s9;s10;s1s11;s2s12;s9;s10;s13;s14;s15s17;s16s18;s3s5s7;s4s6s8;s7;s8s23;s1;s2;s11;s12;s15;s16;s17;s18;s5;s6;s19;s20;s7;s8;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6293118 0.0309568 0.0295168 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= 20910 NPrTT= 104800 LenC2= 12892 LenP2D= 39132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.02D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 264 264 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1861.37956169796 -1861.10366245946 0.275899238496 -1861.74940712600 -0.645744666534 -1861.86403757003 -0.114630444029 -1861.96758374970 -0.103546179671 -1861.98478060104 -0.017196851344 -1861.98572398957 -0.000943388527 -1861.98581967664 -0.000095687067 -1861.98582672515 -0.000007048514 -1861.98600181924 -0.000175094086 -1861.98600461112 -0.000002791887 -1861.98600312868 0.000001482445 -1861.98600543700 -0.000002308326 -1861.98600552487 -0.000000087869 -1861.98600552682 -0.000000001946 -1861.98600552705 -0.000000000235 -1861.98600552703 0.000000000027 -1861.98600553 17 1.854657460759e+03 -8.697846693329e+03 2.819777100325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523316 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 500000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.23D+03 2.52D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 2.74D+02 3.86D+00. 138 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 7.94D-01 9.00D-02. 138 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 7.69D-04 3.43D-03. 107 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.98D-07 4.56D-05. 20 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.12D-11 4.84D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 3.84D-15 5.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 681 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 331.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 586.559 4.096 297.955 -0.004 -0.014 110.613 853.548 28.303 622.675 -0.008 -0.037 163.987 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4116.700S 2017-11-17T15:01:42.000+01:00 -88.09385 -88.09385 -18.74335 -18.74335 -14.05366 -14.05366 -14.05295 -14.05295 -10.04316 -10.04316 -9.96300 -9.96300 -9.94671 -9.94622 -9.94405 -9.94405 -9.93150 -9.93150 -9.91567 -9.91567 -9.90869 -9.90869 -9.90538 -9.90537 -9.89746 -9.89746 -7.69493 -7.69493 -5.71850 -5.71850 -5.71309 -5.71309 -5.70386 -5.70386 -0.97547 -0.97479 -0.88313 -0.88083 -0.86820 -0.85775 -0.78473 -0.78376 -0.73249 -0.73043 -0.70987 -0.68905 -0.67498 -0.67277 -0.66897 -0.61361 -0.60281 -0.60281 -0.58238 -0.57102 -0.55879 -0.55877 -0.54925 -0.53646 -0.51058 -0.51037 -0.48632 -0.47150 -0.45464 -0.44841 -0.43984 -0.42937 -0.41179 -0.41060 -0.41049 -0.40697 -0.40148 -0.40141 -0.39508 -0.39501 -0.38834 -0.38824 -0.37708 -0.36620 -0.36090 -0.35813 -0.35456 -0.35211 -0.34490 -0.33071 -0.33050 -0.31852 -0.31197 -0.31188 -0.29474 -0.28897 -0.28890 -0.27993 -0.26275 -0.24708 -0.24706 -0.22841 -0.22495 -0.20878 -0.20610 -0.18704 -0.18425 -0.17139 -0.05635 -0.04133 -0.03715 -0.03586 -0.01610 -0.00193 -0.00184 0.00723 0.01118 0.01549 0.02286 0.02538 0.02704 0.06313 0.07442 0.08513 0.08672 0.09255 0.10162 0.10167 0.10763 0.11758 0.12365 0.13421 0.13861 0.13887 0.14539 0.15143 0.15184 0.15184 0.15259 0.17089 0.17219 0.17624 0.17885 0.18075 0.19054 0.21155 0.22223 0.22371 0.23245 0.23349 0.23636 0.23720 0.23948 0.24095 0.24796 0.24864 0.25262 0.25358 0.27798 0.27886 0.27908 0.28175 0.28376 0.28879 0.28882 0.29650 0.30232 0.31066 0.31372 0.31545 0.31703 0.33356 0.33416 0.33576 0.33987 0.34866 0.34951 0.35062 0.35732 0.35932 0.36630 0.36782 0.37390 0.38602 0.38621 0.40088 0.40177 0.40305 0.40401 0.40492 0.40768 0.41092 0.41802 0.41902 0.42487 0.42895 0.43061 0.44704 0.45019 0.46579 0.47211 0.47387 0.47461 0.48749 0.49263 0.50533 0.50933 0.51772 0.52316 0.52379 0.53739 0.54030 0.55755 0.57839 0.58028 0.58746 0.59146 0.60881 0.61367 0.62107 0.62162 0.62419 0.62440 0.64327 0.64771 0.66324 0.66739 0.67559 0.67562 0.69810 0.72811 0.73764 0.77082 0.77529 0.77790 0.77975 0.78998 0.79381 0.80259 0.83290 0.84628 0.84837 0.85240 0.85450 0.88239 0.88381 0.89203 0.89568 0.90167 0.94533 0.94742 0.96296 0.98325 0.99648 0.99665 1.02092 1.02327 1.02412 1.03899 1.04647 1.05333 1.05340 1.05946 1.06354 1.07487 1.07510 1.07926 1.08895 1.12101 1.12318 1.16668 1.18760 1.19945 1.21521 1.24449 1.24665 1.31431 1.31444 1.33439 1.35064 1.40285 1.41124 1.42778 1.45131 1.49947 1.50234 1.70284 1.70773 5.12117 5.12118 5.13946 5.13948 5.23116 5.23121 7.43524 7.43727 22.27887 22.30004 22.38627 22.38962 22.40503 22.52892 22.52893 22.55698 22.55728 22.57679 22.57680 22.65127 22.65163 22.68096 22.70322 22.70336 22.77772 22.77774 31.44890 31.45685 31.49918 31.50471 41.54293 41.54631 191.68854 191.69083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.201469 0.201469 -0.291311 -0.291311 -0.503345 -0.503344 -0.437059 -0.437060 0.497960 0.497960 -0.412572 -0.412572 -0.150178 -0.150178 -0.365549 -0.365550 -0.268728 -0.268728 -0.200542 -0.200542 0.297130 0.297130 -0.139848 -0.139848 -0.870105 -0.870105 0.223176 0.223176 0.309419 0.309419 0.242891 0.242891 0.287622 0.287622 0.227383 0.227383 0.295315 0.295315 0.267038 0.267038 0.266453 0.261692 0.261688 0.266453 0.261696 0.261685 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O N N N N C C C C C C C C C C C C C C C C C C 0.201469 0.201469 -0.291311 -0.291311 -0.215723 -0.215722 -0.141744 -0.141744 0.497960 0.497960 -0.189396 -0.189396 -0.150178 -0.150178 -0.056130 -0.056131 -0.025837 -0.025837 0.026840 0.026841 0.297130 0.297130 0.127190 0.127190 -0.080271 -0.080271 0.00000 -2.33522747e-06 1.59108957e-06 -3.56030839e-05 5.86559301e+02 4.09580119e+00 2.97955236e+02 -3.71245218e-03 -1.39482526e-02 1.10613234e+02 -3.1264 -0.0023 -0.0018 -0.0013 1.9570 7.7140 10.5454 14.8569 16.9087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5454 14.8569 16.9087 28.7256 36.6156 42.2093 50.2318 58.7378 72.8021 79.4879 112.8124 118.7489 125.5360 167.7732 168.1929 171.1022 171.8915 188.1240 225.1760 227.0095 243.3976 246.9201 247.4018 278.6060 287.6960 297.4373 316.4442 345.5825 353.7392 408.7164 426.6368 428.4635 429.9576 434.4718 445.9553 472.6920 494.5027 567.9768 571.2873 606.7487 609.8704 614.2596 621.7899 657.6258 666.0778 680.5039 684.4867 685.8840 686.8913 688.6814 688.7333 766.1571 776.1348 793.8209 793.8794 834.4107 843.9328 843.9984 860.7935 870.7856 908.6562 908.6969 948.9302 966.1661 966.1705 977.2784 977.8774 983.2292 987.2083 987.2499 990.2193 995.6737 1024.8953 1081.8840 1082.3126 1101.8500 1102.0396 1153.9201 1166.1433 1184.6779 1184.6852 1215.0080 1247.2416 1263.4722 1265.9752 1273.8293 1276.6707 1309.8676 1310.8438 1348.5602 1348.7058 1378.6121 1380.7649 1399.3352 1400.5529 1452.8126 1455.8898 1455.8916 1459.9813 1461.4079 1474.8173 1476.3332 1501.0112 1517.1812 1523.8721 1593.4593 1593.5049 1603.5899 1604.3280 1642.9232 1647.2440 1717.6527 3002.2631 3002.2697 3116.1212 3116.1280 3119.6028 3119.6068 3131.3093 3131.3181 3134.5864 3134.5894 3153.9573 3156.7256 3156.7453 3158.5940 3202.5295 3202.5450 3523.5714 3523.6444 3540.6331 3541.0594 5.1960 5.3430 7.4433 4.7506 4.1257 4.2706 5.8382 6.2910 7.9658 5.1212 4.8910 6.7386 4.2657 2.0298 4.9710 3.1518 3.1453 4.8993 2.4325 2.4264 5.7290 1.3016 1.3445 5.4683 2.3780 6.6534 6.6107 6.4020 5.9363 6.9254 6.6856 6.1465 1.9740 2.8588 1.8063 1.8954 5.5771 2.6469 3.0610 1.4802 1.4237 6.1171 6.6624 6.9557 6.6827 7.5927 7.5525 7.2495 6.3218 2.4144 2.5663 5.9162 7.4315 1.3467 1.3455 1.8111 1.6518 1.6496 5.8312 5.4024 1.3733 1.3734 1.0802 1.1801 1.1801 5.9849 5.2497 2.4720 1.3105 1.3102 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