Gaussian 09 GINC-KIMIK2071 CBGUSER 000250362 EM64L-G09RevD.01 10-Feb-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 260.23359999999985 0 1 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7144.inp" -scrdir="/scratch/" chk=000250362.chk nprocshared=4 mem=3GB #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 000250362 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 6 7 8 9 16 12 13 17 16 17 17 19 18 19 10 20 21 11 22 23 11 24 25 26 27 14 28 29 15 30 31 15 32 33 34 35 18 19 1.7066 1.7084 1.4904 1.4932 1.3635 1.491 1.4886 1.3681 1.355 1.4164 1.3723 1.3756 1.3142 1.3322 1.5378 1.1129 1.1132 1.5363 1.1123 1.1122 1.5407 1.1053 1.1036 1.1053 1.1034 1.5373 1.1127 1.1125 1.5388 1.1111 1.1115 1.5421 1.105 1.1031 1.1048 1.1027 1.4734 1.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 9 12 12 13 16 17 1 1 2 2 2 10 10 20 2 2 2 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 3 14 14 28 3 3 3 15 15 30 12 12 12 15 15 32 13 13 13 14 14 34 2 2 4 3 3 4 6 6 16 5 5 7 1 2 2 2 3 3 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 16 16 13 17 17 17 19 18 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 4 18 18 4 5 5 16 19 19 7 18 18 97.4308 112.4048 125.3795 122.2113 113.0135 122.819 124.1661 118.7017 116.4539 107.8996 108.4871 105.3824 110.2978 109.8838 112.1216 112.1859 107.0001 105.3602 109.9952 109.4096 112.6762 112.5013 106.8934 107.0887 110.5936 111.0858 110.5613 111.1821 106.3789 106.8835 110.6657 111.2285 110.5267 111.1901 106.4011 105.0014 110.009 109.6143 112.8938 112.6616 106.6675 104.9985 110.1864 109.6561 112.5322 112.2986 107.1749 107.0352 110.5797 111.1317 110.5185 111.1627 106.4623 107.0436 110.5802 111.19 110.4225 111.113 106.5383 117.6293 121.7803 120.5904 115.6818 117.3855 126.9326 129.8675 114.2495 115.8828 126.6289 121.4382 111.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 7 6 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 17 17 16 16 19 19 17 17 1 1 1 1 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 2 2 4 4 6 6 16 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 6 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 17 17 17 17 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 18 19 10 20 21 10 20 21 11 22 23 11 22 23 4 18 4 18 14 28 29 14 28 29 15 30 31 15 30 31 4 5 4 5 2 18 3 5 3 4 7 18 16 19 5 18 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 13 34 35 6 19 6 19 5 7 5 7 -0.0404 0.0037 -4.0258 -125.236 117.0367 176.7277 55.5174 -62.2099 -6.7315 -128.427 114.4389 172.5424 50.8469 -66.2872 -179.7375 0.2554 1.0858 -178.9213 -5.4956 -127.2451 115.7662 174.9147 53.1653 -63.8235 -5.3264 -126.7382 115.5254 174.2569 52.8451 -64.8913 179.9242 -0.0979 0.3806 -179.6415 179.922 -0.071 179.8872 -0.0883 -179.7412 0.2339 179.7692 -0.2178 179.8811 0.0627 -179.9581 0.0298 13.1848 -107.3476 134.7648 133.1988 12.6663 -105.2212 -106.3628 133.1047 15.2171 14.7421 -105.6633 136.2853 134.682 14.2765 -103.7748 -104.3896 135.2049 17.1536 -17.4935 103.0008 -139.061 103.0595 -136.4461 -18.5079 -139.0129 -18.5185 99.4196 14.0948 -106.3447 135.644 133.9424 13.5029 -104.5084 -105.1466 134.4138 16.4026 13.9971 -106.3314 135.5255 133.8599 13.5313 -104.6117 -105.0978 134.5737 16.4306 -17.6604 102.7688 -139.2373 102.8182 -136.7527 -18.7587 -139.19 -18.7609 99.2331 0.2626 -179.9215 -179.7446 0.0713 179.9246 -0.0641 0.0796 -179.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9929 LenP2D= 31745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.23D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00419 0.00428 0.00443 0.00846 0.00852 0.01157 0.01295 0.01464 0.01696 0.01758 0.01910 0.02066 0.02114 0.02173 0.02323 0.02394 0.02420 0.02884 0.02901 0.04493 0.04603 0.04778 0.04808 0.05103 0.05107 0.05452 0.05465 0.05745 0.05754 0.06011 0.06020 0.06186 0.06201 0.06805 0.06808 0.06840 0.06876 0.08195 0.08238 0.08294 0.08428 0.08931 0.08953 0.09710 0.09812 0.11269 0.11277 0.15706 0.20840 0.20860 0.21714 0.21782 0.24965 0.24994 0.25000 0.25000 0.25008 0.25070 0.25668 0.26308 0.27156 0.27217 0.27254 0.27612 0.28151 0.28459 0.30852 0.31914 0.32126 0.32251 0.32300 0.32330 0.32345 0.32376 0.32434 0.32472 0.32643 0.32852 0.33085 0.33099 0.33120 0.33147 0.33255 0.33311 0.33332 0.33362 0.33459 0.34360 0.34914 0.38223 0.42083 0.48437 0.49760 0.52125 0.52447 0.53531 0.56403 0.64064 RFO step: Lambda=-1.68821156D-06. 1 2 3 0.00165202 0.00000283 0.00000000 0.00001933 0.00001929 0.00001929 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.41529 3.37239 2.81633 2.81336 2.58120 2.80340 2.80022 2.58678 2.55676 2.64131 2.57926 2.58673 2.54586 2.59205 2.92200 2.08095 2.09158 2.91956 2.08430 2.09352 2.92918 2.08947 2.08356 2.08923 2.08374 2.92423 2.08390 2.09316 2.92557 2.08376 2.09488 2.93313 2.08975 2.08395 2.08961 2.08445 2.77986 2.80979 1.67986 1.95968 2.21523 2.10826 1.97366 2.13615 2.17337 2.07469 2.00438 1.83671 1.86206 1.80145 1.93498 1.92247 1.98438 1.95520 1.86607 1.80653 1.91797 1.91372 1.99435 1.96161 1.86892 1.80978 1.92007 1.95138 1.92210 1.97405 1.88601 1.80581 1.92061 1.95569 1.92289 1.97199 1.88634 1.80053 1.92415 1.91956 1.99113 1.96138 1.86705 1.79824 1.93013 1.92621 1.98457 1.95045 1.87444 1.80884 1.92053 1.95617 1.92160 1.97127 1.88504 1.80748 1.91866 1.95702 1.92050 1.97320 1.88635 2.06187 2.13671 2.08458 2.01131 2.04382 2.22804 2.20431 2.05045 2.02839 2.14132 2.14621 1.99566 -0.00318 -0.00151 -0.20712 -2.33806 1.88323 2.93070 0.79975 -1.26214 -0.19979 -2.33678 1.89664 2.94532 0.80833 -1.24143 -3.10293 0.04691 0.03460 -3.09875 -0.18634 -2.31920 1.90931 2.95962 0.82677 -1.22791 -0.21590 -2.34270 1.86890 2.92122 0.79441 -1.27718 -3.12754 0.02085 0.01893 -3.11586 -3.13846 -0.00485 -3.14098 -0.00704 -3.13536 0.01401 3.13167 -0.00935 3.13892 0.00708 -3.13546 0.00561 0.52783 -1.52737 2.66016 2.62526 0.57006 -1.52559 -1.53986 2.68812 0.59248 0.52293 -1.53131 2.65262 2.60826 0.55403 -1.54522 -1.54054 2.68841 0.58916 -0.65731 1.39533 -2.77607 1.39648 -2.83406 -0.72228 -2.77450 -0.72186 1.38992 0.51016 -1.54416 2.64115 2.59741 0.54309 -1.55479 -1.55655 2.67232 0.57444 0.52697 -1.52448 2.65989 2.61659 0.56513 -1.53368 -1.54096 2.69077 0.59195 -0.64950 1.40067 -2.77160 1.40408 -2.82893 -0.71802 -2.77039 -0.72022 1.39069 0.00950 3.14145 -3.12375 0.00820 3.13201 -0.00905 -0.00082 3.14130 -0.00015 -0.00010 -0.00006 -0.00002 0.00002 -0.00003 -0.00004 0.00008 0.00005 -0.00004 -0.00003 -0.00004 0.00032 0.00016 0.00000 0.00004 0.00002 0.00004 0.00003 -0.00002 0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00003 -0.00005 0.00003 -0.00019 -0.00017 0.00003 0.00005 -0.00014 0.00010 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00018 -0.00018 0.00000 0.00004 -0.00002 -0.00003 -0.00006 0.00000 0.00006 0.00007 0.00000 -0.00007 0.00008 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00010 -0.00010 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-0.00020 -0.00027 -0.00007 0.00000 -0.00006 0.00010 0.00005 -0.00012 0.00043 0.00038 0.00021 0.00015 0.00010 -0.00007 0.00051 0.00053 0.00045 0.00065 0.00068 0.00060 0.00044 0.00046 0.00038 -0.00035 -0.00032 -0.00031 -0.00018 -0.00016 -0.00015 -0.00025 -0.00022 -0.00021 0.00041 0.00098 -0.00028 0.00029 0.00004 0.00057 -0.00048 0.00005 -0.00042 -0.00043 -0.00006 0.00003 0.00005 -0.00001 -0.00004 0.00006 0.00002 -0.00006 -0.00010 -0.00010 0.00030 0.00010 -0.00007 0.00003 0.00005 0.00011 0.00005 -0.00006 0.00001 -0.00008 0.00007 -0.00010 0.00005 0.00005 0.00005 -0.00002 -0.00001 0.00006 -0.00003 0.00000 -0.00012 0.00007 -0.00010 0.00008 -0.00028 -0.00025 0.00008 -0.00010 -0.00012 0.00022 -0.00010 -0.00002 0.00012 -0.00004 0.00000 -0.00001 0.00011 -0.00017 0.00010 -0.00007 0.00036 -0.00028 0.00006 -0.00011 0.00025 0.00000 0.00004 -0.00013 -0.00004 -0.00040 -0.00014 0.00020 -0.00013 0.00029 0.00015 -0.00021 -0.00003 0.00013 -0.00009 0.00015 0.00003 -0.00013 0.00025 -0.00005 0.00010 -0.00016 -0.00001 -0.00020 0.00009 0.00011 0.00013 -0.00016 0.00001 -0.00032 0.00003 0.00017 -0.00009 0.00015 0.00004 -0.00033 -0.00004 0.00017 -0.00008 0.00021 0.00005 0.00031 -0.00027 -0.00003 0.00007 -0.00005 0.00000 -0.00006 -0.00003 0.00011 0.00014 -0.00002 -0.00012 0.00229 -0.00070 -0.00157 -0.00194 -0.00203 -0.00200 -0.00237 -0.00246 0.00077 0.00066 0.00056 0.00117 0.00106 0.00096 0.00134 -0.00024 0.00088 -0.00070 -0.00001 -0.00018 -0.00029 0.00028 0.00011 -0.00001 -0.00086 -0.00095 -0.00110 -0.00115 -0.00124 -0.00139 0.00224 -0.00226 0.00255 -0.00194 -0.00186 -0.00033 -0.00369 0.00137 0.00351 -0.00163 -0.00039 0.00093 -0.00110 -0.00331 0.00020 -0.00102 0.00170 0.00213 0.00190 0.00189 0.00232 0.00209 0.00202 0.00245 0.00222 0.00036 0.00058 0.00048 0.00061 0.00083 0.00073 0.00049 0.00071 0.00060 -0.00127 -0.00145 -0.00137 -0.00171 -0.00189 -0.00180 -0.00141 -0.00159 -0.00151 0.00086 0.00112 0.00094 0.00114 0.00140 0.00121 0.00108 0.00134 0.00115 0.00137 0.00165 0.00151 0.00142 0.00171 0.00156 0.00142 0.00171 0.00156 -0.00138 -0.00164 -0.00149 -0.00156 -0.00182 -0.00167 -0.00146 -0.00172 -0.00157 -0.00080 0.00138 -0.00241 -0.00022 0.00189 0.00310 -0.00010 0.00112 3.41487 3.37196 2.81627 2.81339 2.58126 2.80339 2.80018 2.58684 2.55677 2.64125 2.57916 2.58663 2.54617 2.59215 2.92193 2.08098 2.09163 2.91967 2.08435 2.09347 2.92919 2.08938 2.08363 2.08913 2.08379 2.92428 2.08395 2.09313 2.92555 2.08382 2.09486 2.93312 2.08963 2.08402 2.08951 2.08452 2.77958 2.80955 1.67994 1.95958 2.21511 2.10849 1.97356 2.13612 2.17349 2.07465 2.00438 1.83670 1.86217 1.80128 1.93507 1.92240 1.98474 1.95492 1.86612 1.80642 1.91822 1.91372 1.99440 1.96149 1.86887 1.80937 1.91994 1.95158 1.92197 1.97433 1.88616 1.80560 1.92059 1.95582 1.92280 1.97214 1.88637 1.80041 1.92440 1.91951 1.99123 1.96122 1.86704 1.79805 1.93022 1.92632 1.98471 1.95029 1.87445 1.80852 1.92056 1.95633 1.92151 1.97143 1.88509 1.80715 1.91862 1.95720 1.92042 1.97341 1.88640 2.06218 2.13644 2.08455 2.01138 2.04377 2.22804 2.20425 2.05042 2.02850 2.14146 2.14619 1.99554 -0.00089 -0.00221 -0.20869 -2.34000 1.88120 2.92870 0.79738 -1.26460 -0.19902 -2.33613 1.89721 2.94649 0.80938 -1.24047 -3.10158 0.04667 0.03548 -3.09946 -0.18635 -2.31937 1.90903 2.95990 0.82687 -1.22791 -0.21676 -2.34366 1.86780 2.92006 0.79316 -1.27857 -3.12531 0.01860 0.02148 -3.11780 -3.14032 -0.00518 3.13851 -0.00568 -3.13185 0.01238 3.13129 -0.00842 3.13781 0.00376 -3.13526 0.00459 0.52953 -1.52525 2.66206 2.62715 0.57238 -1.52350 -1.53784 2.69057 0.59469 0.52328 -1.53073 2.65310 2.60887 0.55486 -1.54450 -1.54005 2.68912 0.58976 -0.65858 1.39388 -2.77744 1.39477 -2.83595 -0.72408 -2.77591 -0.72345 1.38842 0.51103 -1.54303 2.64209 2.59855 0.54449 -1.55357 -1.55547 2.67365 0.57559 0.52833 -1.52283 2.66139 2.61801 0.56684 -1.53212 -1.53955 2.69247 0.59351 -0.65088 1.39903 -2.77310 1.40252 -2.83075 -0.71969 -2.77185 -0.72194 1.38912 0.00870 -3.14036 -3.12616 0.00798 3.13390 -0.00595 -0.00092 -3.14077 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000051 0.007891 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360821e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 18 6 7 8 9 16 12 13 17 16 17 17 19 18 19 10 20 21 11 22 23 11 24 25 26 27 14 28 29 15 30 31 15 32 33 34 35 18 19 1.8073 1.7846 1.4903 1.4888 1.3659 1.4835 1.4818 1.3689 1.353 1.3977 1.3649 1.3688 1.3472 1.3717 1.5463 1.1012 1.1068 1.545 1.103 1.1078 1.5501 1.1057 1.1026 1.1056 1.1027 1.5474 1.1028 1.1077 1.5481 1.1027 1.1086 1.5521 1.1058 1.1028 1.1058 1.103 1.471 1.4869 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 8 8 9 12 12 13 16 17 1 1 2 2 2 10 10 20 2 2 2 11 11 22 8 8 8 11 11 24 9 9 9 10 10 26 3 3 3 14 14 28 3 3 3 15 15 30 12 12 12 15 15 32 13 13 13 14 14 34 2 2 4 3 3 4 6 6 16 5 5 7 1 2 2 2 3 3 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 7 9 16 16 13 17 17 17 19 18 19 10 20 21 20 21 21 11 22 23 22 23 23 11 24 25 24 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 15 32 33 32 33 33 14 34 35 34 35 35 4 18 18 4 5 5 16 19 19 7 18 18 96.2491 112.2814 126.9235 120.7947 113.0823 122.3922 124.5249 118.8711 114.8426 105.2357 106.6881 103.2154 110.8659 110.1496 113.6964 112.0249 106.9178 103.5067 109.8918 109.6483 114.2681 112.392 107.081 103.6925 110.0121 111.8057 110.1282 113.1045 108.0605 103.4655 110.043 112.0529 110.1735 112.9869 108.0791 103.1628 110.2456 109.9829 114.0834 112.379 106.974 103.0318 110.5885 110.3636 113.7077 111.7525 107.3972 103.6388 110.0382 112.0801 110.0994 112.9456 108.005 103.561 109.9312 112.1292 110.0364 113.0558 108.0798 118.1365 122.4244 119.4375 115.2393 117.1022 127.6571 126.2977 117.4821 116.218 122.6884 122.9686 114.343 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 7 6 9 9 9 16 16 16 8 8 8 16 16 16 8 8 9 9 13 13 13 17 17 17 12 12 12 17 17 17 12 12 13 13 17 17 16 16 19 19 17 17 1 1 1 1 2 2 2 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 12 12 12 32 32 32 33 33 33 2 2 4 4 6 6 16 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 6 7 8 8 8 8 8 8 9 9 9 9 9 9 16 16 16 16 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 16 16 17 17 17 17 19 19 18 18 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 18 19 10 20 21 10 20 21 11 22 23 11 22 23 4 18 4 18 14 28 29 14 28 29 15 30 31 15 30 31 4 5 4 5 2 18 3 5 3 4 7 18 16 19 5 18 11 24 25 11 24 25 11 24 25 10 26 27 10 26 27 10 26 27 9 26 27 9 26 27 9 26 27 15 32 33 15 32 33 15 32 33 14 34 35 14 34 35 14 34 35 13 34 35 13 34 35 13 34 35 6 19 6 19 5 7 5 -0.1824 -0.0865 -11.867 -133.9611 107.9011 167.9166 45.8225 -72.3153 -11.4468 -133.8878 108.6697 168.7546 46.3136 -71.1289 -177.7845 2.6877 1.9823 -177.5455 -10.6766 -132.8802 109.3957 169.5738 47.3703 -70.3539 -12.37 -134.2271 107.0799 167.3733 45.5162 -73.1768 -179.1951 1.1949 1.0846 -178.5255 -179.8204 -0.2781 180.0349 -0.4036 -179.6427 0.8029 179.4317 -0.5355 179.8466 0.4054 -179.6485 0.3213 30.2424 -87.512 152.4162 150.4163 32.662 -87.4099 -88.2275 154.0182 33.9463 29.9614 -87.7376 151.9841 149.4425 31.7435 -88.5349 -88.2663 154.0347 33.7564 -37.6613 79.9465 -159.0572 80.0123 -162.3799 -41.3836 -158.9673 -41.3595 79.6368 29.2302 -88.4738 151.3269 148.8207 31.1167 -89.0826 -89.1836 153.1124 32.9131 30.1931 -87.3465 152.4002 149.9194 32.3797 -87.8735 -88.2907 154.1696 33.9164 -37.2135 80.2526 -158.8011 80.4479 -162.0859 -41.1397 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 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 0 260.23359999999985 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683497 0.000000 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-0.2116 -11.8113 22.8022 -0.5251 -0.6477 -5046.9889 -3338.8943 -175.1104 208.2315 23.3393 100.8619 4.2632 11.6995 5.4008 -1400.0403 -908.1092 -558.5088 3.9696 -1.0587 57.5973 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 0 260.23359999999985 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741984 0.000000 6.088658 4.667997 0.000000 4.894034 2.332220 2.336465 0.000000 3.882025 4.251548 2.332183 2.479423 0.000000 1.807295 3.001718 5.462939 3.705564 3.692511 0.000000 1.784593 4.885351 4.732517 4.165284 2.404828 2.674554 0.000000 4.667886 1.490336 6.080168 3.753602 5.314309 2.876080 5.334471 0.000000 6.211630 1.488768 4.876231 2.767796 5.138913 4.488416 6.201980 2.473874 0.000000 6.188855 2.380263 6.959048 4.651635 6.581666 4.407445 6.834966 1.546254 2.429996 0.000000 6.915563 2.382806 6.401812 4.244867 6.505692 5.114093 7.240238 2.434803 1.544965 1.550056 0.000000 6.650363 6.054411 1.483496 3.734972 2.785781 6.389838 5.045687 7.412964 6.353000 8.381912 7.874105 0.000000 7.300025 4.916935 1.481813 2.805129 3.734199 6.412113 6.093663 6.404058 4.664412 6.984219 6.157980 2.473905 0.000000 8.136175 6.977163 2.375042 4.667405 4.260728 7.742710 6.566438 8.418426 6.978307 9.211842 8.484201 1.547435 2.435731 0.000000 8.443921 6.436248 2.372151 4.270855 4.652173 7.747085 7.052006 7.917685 6.164478 8.485505 7.645709 2.436476 1.548143 1.552145 0.000000 3.979106 1.365913 3.579450 1.352978 2.886745 2.515019 3.728742 2.555909 2.482808 3.711064 3.686176 4.864597 4.157028 5.941601 5.617430 0.000000 4.791730 3.610687 1.368866 1.397720 1.364888 4.094143 3.595149 4.922698 4.164472 5.970276 5.636429 2.500061 2.523652 3.692283 3.696153 2.368619 0.000000 2.522101 2.486846 4.119466 2.439436 2.509912 1.347213 2.402831 3.050928 3.854661 4.502005 4.841105 5.099938 5.079007 6.417916 6.401253 1.471039 2.751432 0.000000 2.544026 3.790239 3.553475 2.797228 1.368838 2.423753 1.371656 4.529808 4.988228 5.948766 6.155875 4.154204 4.826854 5.615317 5.909315 2.511448 2.303583 1.486879 0.000000 4.124768 2.145417 6.339429 4.101805 5.287401 2.450350 4.970586 1.101191 3.303417 2.229830 3.387548 7.583119 6.820646 8.712112 8.275432 2.827021 5.104510 2.911083 4.349192 0.000000 4.486420 2.140697 6.461807 4.198556 5.527702 2.799545 5.307739 1.106818 3.129208 2.213492 2.940392 7.736000 6.873180 8.767177 8.402808 2.971618 5.264772 3.198040 4.641434 1.773983 0.000000 6.553971 2.133156 4.414857 2.591684 4.995797 4.932711 6.332705 3.295632 1.102962 3.385240 2.237003 5.875999 4.058874 6.350153 5.558150 2.709618 3.896950 4.122921 5.055682 4.183434 3.703839 0.000000 6.643707 2.133755 4.769170 2.888448 5.268173 4.984138 6.508500 3.130285 1.107845 2.940655 2.217716 6.234039 4.413978 6.788372 5.812411 2.868781 4.211488 4.253837 5.258753 3.713723 3.988473 1.778104 0.000000 6.522493 2.861008 7.185854 4.950891 6.860546 4.796402 7.142176 2.187155 2.835442 1.105698 2.191989 8.596791 7.172639 9.424330 8.607399 4.086046 6.239874 4.867867 6.262469 2.436371 3.085922 3.908323 2.930892 0.000000 6.654951 3.325627 7.960311 5.638482 7.471377 4.938833 7.505547 2.207520 3.408458 1.102573 2.227024 9.371733 8.005248 10.215158 9.521348 4.625433 6.935307 5.255232 6.734289 2.779137 2.445227 4.251274 3.994380 1.787215 0.000000 7.123894 2.866295 6.727879 4.629497 6.806281 5.364611 7.484322 2.840306 2.186321 2.192475 1.105570 8.171170 6.497146 8.744872 7.999076 4.072945 5.970855 5.145716 6.439482 3.909075 2.931162 2.442252 3.089355 3.090769 2.472648 0.000000 7.932331 3.327605 6.984780 4.969474 7.335816 6.129646 8.212443 3.412162 2.209537 2.225646 1.102668 8.468261 6.540365 8.942567 7.948282 4.583284 6.363509 5.812688 7.085714 4.251410 3.992700 2.796808 2.454005 2.470207 2.740933 1.787399 0.000000 6.296283 6.289268 2.132846 4.063649 2.628845 6.242364 4.631500 7.565477 6.746893 8.663484 8.215573 1.102752 3.291093 2.236804 3.387179 5.029970 2.745614 5.032118 3.925542 7.729948 7.741509 6.240361 6.789779 8.980897 9.590115 8.404105 8.911909 0.000000 6.614005 6.402561 2.133246 4.153616 2.908536 6.500524 4.966782 7.698303 6.798858 8.694257 8.330697 1.107651 3.138867 2.219595 2.955187 5.177280 2.889009 5.265635 4.216000 7.720014 8.105534 6.474846 6.563165 8.792550 9.709591 8.739688 8.910230 1.776552 0.000000 7.332852 4.462758 2.135613 2.635694 4.066644 6.272774 6.297394 5.926991 4.056705 6.346626 5.537212 3.301747 1.102676 3.388301 2.232799 3.901222 2.775627 4.990285 4.979757 6.321533 6.542535 3.616894 3.596353 6.409113 7.403617 6.025888 5.811634 4.178584 3.721454 0.000000 7.551337 4.866874 2.137269 2.973911 4.177151 6.563460 6.447567 6.340545 4.469795 6.855120 5.863849 3.126375 1.108565 2.939408 2.213078 4.253468 2.942971 5.272561 5.162595 6.914223 6.688989 3.651308 4.417226 7.185316 7.808104 6.033468 6.251185 3.693218 3.993382 1.782074 0.000000 8.431258 7.235832 2.865742 4.992489 4.650820 8.030056 6.891645 8.668570 7.197319 9.464325 8.643498 2.188639 2.844744 1.105845 2.193570 6.239605 4.087830 6.727390 5.957271 9.061553 8.901368 6.439837 7.147510 9.791523 10.414802 8.767455 9.128870 2.439063 3.088667 3.914512 2.932976 0.000000 8.839415 7.963725 3.318169 5.641938 4.990794 8.584072 7.191425 9.391907 7.989689 10.198539 9.509019 2.212153 3.412355 1.102780 2.227082 6.892966 4.591284 7.278048 6.359340 9.619544 9.769364 7.403135 7.730436 10.354335 11.219378 9.810302 9.941990 2.800446 2.453155 4.250509 3.992045 1.786873 0.000000 8.673801 6.735900 2.851305 4.632922 4.950706 8.005779 7.285157 8.184365 6.480069 8.711347 7.968726 2.843016 2.187837 2.192711 1.105776 5.929910 4.067394 6.681816 6.179893 8.435124 8.781825 6.028775 5.960475 8.694812 9.784457 8.454094 8.208080 3.913932 2.949844 2.436556 3.086119 3.090567 2.469518 0.000000 9.393080 7.049525 3.320017 5.015389 5.638180 8.606771 8.042721 8.538834 6.580709 8.974146 7.981579 3.413988 2.213593 2.228643 1.103042 6.365486 4.609357 7.266538 6.868623 8.995394 9.006540 5.871155 6.234869 9.122746 9.984719 8.272412 8.183598 4.250575 4.007433 2.789358 2.448727 2.471883 2.742219 1.787876 0.000000 0.4203963 0.2516130 0.1593202 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 9938 LenP2D= 31800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.18D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1191.90864993625 -1191.95472319559 -0.046073259340 -1191.78635970071 0.168363494883 -1191.93370458363 -0.147344882915 -1192.21971867910 -0.286014095474 -1192.23985151447 -0.020132835368 -1192.27650197477 -0.036650460303 -1192.28279380201 -0.006291827236 -1192.28363058301 -0.000836781006 -1192.28374450287 -0.000113919853 -1192.28376448279 -0.000019979920 -1192.28391833787 -0.000153855084 -1192.28391789112 0.000000446753 -1192.28391873482 -0.000000843698 -1192.28391874387 -0.000000009059 -1192.28391884809 -0.000000104217 -1192.28391885623 -0.000000008136 -1192.28391885722 -0.000000000996 -1192.28391885735 -0.000000000124 -1192.28391885738 -0.000000000031 -1192.28391885735 0.000000000024 -1192.28391886 21 1.187721739204e+03 -5.880270368563e+03 1.957428524746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.71239596e-01 2.55066026e+00 -1.14518026e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 7 7 7 7 7 7 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 0.021826989 -0.042403227 0.000307597 0.009973725 0.006639294 0.000866842 -0.007111315 0.004289985 -0.000394114 -0.010099021 -0.006812388 0.000056112 -0.002246030 -0.000922919 -0.000069836 0.037874208 0.022325302 -0.000393100 -0.029880144 -0.023115301 0.000306357 -0.000972012 -0.010179485 0.000938237 -0.010881754 -0.002796434 -0.001267467 0.009694397 0.000376324 -0.004521030 0.001880220 0.009080814 0.004890889 0.008478560 -0.009102696 -0.001196737 0.010816033 -0.001688713 0.001552810 -0.008908958 -0.002079914 0.004778467 -0.003620494 0.008121563 -0.004707918 -0.001751844 -0.001414940 -0.000343451 0.014233441 -0.006534422 0.000236175 -0.041366308 0.012263641 0.000133344 0.002774434 0.046926460 -0.000405439 -0.001357985 0.002058643 0.005959073 -0.001425560 0.001371657 -0.004749173 0.001442063 -0.002672941 -0.004565313 0.000350773 -0.001763272 0.003049678 -0.001481480 -0.000836366 -0.000128612 -0.000022201 -0.000704749 -0.000341930 -0.001281848 -0.001375924 0.000074349 -0.000748094 0.000234787 0.000073077 0.001260294 0.002731642 -0.004666016 0.001294275 0.001553746 0.003305132 -0.001090624 -0.001711826 0.003908615 -0.000453636 -0.000989889 -0.002701051 0.001404307 -0.000445943 0.000349368 -0.000244273 -0.000633477 0.000047894 0.001279655 -0.000720564 -0.000407092 0.000360209 0.000931535 0.000024261 0.046926460 0.010450206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1192.29970136829 -1192.30004372752 -0.000342359227 -1192.30002835289 0.000015374625 -1192.30004508635 -0.000016733454 -1192.30016827684 -0.000123190497 -1192.30016514142 0.000003135424 -1192.30016867598 -0.000003534558 -1192.30016858835 0.000000087633 -1192.30016882133 -0.000000232990 -1192.30016882368 -0.000000002349 -1192.30016882433 -0.000000000648 -1192.30016882440 -0.000000000065 -1192.30016882436 0.000000000034 -1192.30016882 13 1.187483444725e+03 -5.877391144923e+03 1.956109400348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 402653184 MDV= 49610210 LenX= 49610210 LenY= 49556869 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 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 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74123 1.22706 0.98088 1.00522 1.14215 0.82345 1.78941 1.79340 1.80739 0.21213 0.21143 0.20956 0.58614 0.63805 0.81136 0.30073 0.39715 0.84416 1.15920 0.83099 0.82328 0.70578 0.95889 0.95280 1.16086 0.05953 0.09378 0.39764 1.15917 0.83106 0.82383 0.68091 0.95865 0.94738 1.17672 0.06858 0.06289 0.40464 1.15961 0.83044 0.87000 0.75076 0.90382 1.12470 0.93988 -0.10374 0.30140 0.33838 1.15964 0.83041 0.87592 0.73696 1.06029 0.94734 0.95535 0.17014 -0.03887 0.31972 1.16022 0.82979 0.90483 0.96399 1.08035 0.83752 0.85169 0.29969 0.15689 0.34051 1.16023 0.82979 0.91122 0.95046 0.85660 1.00565 0.90688 0.16682 0.24680 0.35493 1.17434 0.81422 0.73703 0.63090 0.73443 0.93083 0.96432 0.03572 0.06814 0.24854 1.17434 0.81423 0.73737 0.62191 0.92675 0.74155 0.95989 0.09043 0.05240 0.24207 1.17428 0.81423 0.72316 0.64155 0.90923 0.83539 0.91886 0.17619 0.06481 0.20155 1.17428 0.81425 0.72330 0.63782 0.83849 0.90679 0.91902 0.06474 0.17215 0.20224 1.17434 0.81425 0.73683 0.61931 0.76142 0.90507 0.96298 0.04220 0.09061 0.24664 1.17434 0.81425 0.73657 0.61665 0.90873 0.76322 0.95600 0.08373 0.06482 0.23591 1.17429 0.81425 0.72355 0.63631 0.90321 0.84021 0.91799 0.16797 0.07159 0.20359 1.17429 0.81425 0.72391 0.63582 0.84614 0.89594 0.91804 0.07942 0.15927 0.20525 1.17436 0.81407 0.77609 0.23644 0.87677 0.89619 0.79553 -0.07166 0.07974 0.18240 1.17437 0.81435 0.77918 0.25680 0.86513 0.88184 0.80546 0.04508 0.17242 0.20517 1.17433 0.81390 0.76510 0.38807 0.87758 0.90403 0.81529 0.07260 0.05063 0.23589 1.17440 0.81398 0.78050 0.25760 0.89513 0.86175 0.80934 0.15828 -0.00440 0.21696 0.51132 0.22272 0.51216 0.25033 0.51140 0.23368 0.51212 0.25394 0.51389 0.26084 0.51334 0.25294 0.51383 0.26062 0.51340 0.25538 0.51146 0.22975 0.51248 0.25385 0.51307 0.24108 0.51375 0.26350 0.51406 0.26459 0.51379 0.25623 0.51395 0.26333 0.51390 0.25920 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 S N N N N N N 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 0.479118 -0.142751 -0.113836 -0.115249 -0.016898 -0.425493 -0.389379 -0.338469 -0.360946 -0.459261 -0.453081 -0.353632 -0.354215 -0.452969 -0.452332 0.240083 0.000181 -0.097419 0.036453 0.265962 0.237509 0.254923 0.233939 0.225270 0.233717 0.225544 0.231213 0.258789 0.233673 0.245845 0.222746 0.221350 0.229984 0.222724 0.226906 0.00000 4.40271445e-01 2.62140852e+00 -2.91909966e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1191 6.6630 -0.0074 6.7563 -98.0198 -126.3642 -117.7597 -1.4717 -0.1409 -0.0250 16.0281 -12.3163 -3.7118 -1.4717 -0.1409 -0.0250 -60.2567 124.9721 -1.0414 13.2593 61.4907 -0.8269 -12.1559 23.6117 -0.1268 -0.0545 -4982.0808 -3358.8623 -187.9035 217.7384 15.5688 108.5768 0.9647 -1.4565 5.0162 -1400.0302 -911.2282 -575.6994 6.2081 -7.9555 60.7444 0 -1192.3001688 6.968E-9 1.088E-4 11.9165172,-9.1568854,-2.7596318,-1.0941757,-0.1047601,-0.0186013 C01 [X(C12H16N6S1)] 0.4402714 2.6214085 -0.0029191 @ -0.000076676 0.000163081 0.000092781 0.000126523 0.000035082 -0.000027836 -0.000115947 0.000085560 0.000173560 -0.000091663 -0.000068847 0.000084873 0.000054451 0.000033670 0.000133230 0.000264736 -0.000288321 -0.000227496 0.000193547 -0.000164881 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-0.000007513 0.000050791 -0.000012539 0.000027736 0.000008488 260.23359999999985 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000250362 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H16N6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.23359999999985 0 1 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17593.inp" -scrdir="/scratch/" chk=000250362-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 000250362 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 32 14 14 14 14 14 14 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 31.9720718 14.0030740 14.0030740 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 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 2 2 2 2 2 2 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 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| 0.000533 0.000118 0.026543 0.006447 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.694951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1541.4981641514 230 532 230 73 73 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 35 35 35 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 0 260.23359999999985 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.741984 0.000000 6.088658 4.667996 0.000000 4.894034 2.332220 2.336465 0.000000 3.882025 4.251548 2.332183 2.479424 0.000000 1.807296 3.001717 5.462939 3.705563 3.692511 0.000000 1.784592 4.885351 4.732517 4.165284 2.404828 2.674553 0.000000 4.667886 1.490336 6.080168 3.753602 5.314310 2.876079 5.334471 0.000000 6.211630 1.488769 4.876230 2.767795 5.138913 4.488415 6.201979 2.473874 0.000000 6.188855 2.380263 6.959048 4.651634 6.581666 4.407445 6.834966 1.546255 2.429997 0.000000 6.915563 2.382806 6.401811 4.244867 6.505692 5.114092 7.240238 2.434804 1.544965 1.550056 0.000000 6.650363 6.054411 1.483496 3.734972 2.785781 6.389838 5.045687 7.412964 6.353000 8.381912 7.874104 0.000000 7.300024 4.916935 1.481813 2.805129 3.734199 6.412113 6.093663 6.404058 4.664412 6.984219 6.157979 2.473904 0.000000 8.136175 6.977163 2.375042 4.667406 4.260727 7.742709 6.566438 8.418426 6.978306 9.211842 8.484201 1.547434 2.435731 0.000000 8.443920 6.436247 2.372151 4.270854 4.652173 7.747084 7.052006 7.917685 6.164477 8.485504 7.645708 2.436476 1.548143 1.552145 0.000000 3.979106 1.365914 3.579449 1.352977 2.886745 2.515018 3.728742 2.555909 2.482808 3.711064 3.686176 4.864596 4.157028 5.941601 5.617429 0.000000 4.791729 3.610687 1.368866 1.397720 1.364888 4.094142 3.595149 4.922698 4.164472 5.970275 5.636428 2.500061 2.523653 3.692283 3.696153 2.368619 0.000000 2.522100 2.486846 4.119466 2.439437 2.509912 1.347212 2.402831 3.050928 3.854661 4.502005 4.841105 5.099939 5.079007 6.417916 6.401253 1.471039 2.751432 0.000000 2.544026 3.790238 3.553475 2.797228 1.368838 2.423753 1.371656 4.529807 4.988228 5.948765 6.155875 4.154204 4.826854 5.615317 5.909315 2.511448 2.303582 1.486879 0.000000 4.124768 2.145417 6.339428 4.101804 5.287401 2.450350 4.970586 1.101190 3.303416 2.229829 3.387547 7.583119 6.820645 8.712111 8.275431 2.827021 5.104509 2.911082 4.349192 0.000000 4.486420 2.140696 6.461807 4.198555 5.527702 2.799545 5.307739 1.106817 3.129208 2.213492 2.940392 7.736000 6.873180 8.767177 8.402808 2.971618 5.264772 3.198040 4.641434 1.773983 0.000000 6.553971 2.133156 4.414856 2.591683 4.995797 4.932710 6.332705 3.295632 1.102961 3.385239 2.237002 5.875999 4.058874 6.350153 5.558150 2.709618 3.896949 4.122921 5.055681 4.183432 3.703838 0.000000 6.643708 2.133756 4.769170 2.888448 5.268174 4.984138 6.508500 3.130286 1.107846 2.940655 2.217715 6.234039 4.413979 6.788373 5.812412 2.868782 4.211489 4.253837 5.258753 3.713722 3.988473 1.778104 0.000000 6.522494 2.861008 7.185853 4.950891 6.860546 4.796403 7.142177 2.187155 2.835442 1.105698 2.191989 8.596791 7.172638 9.424329 8.607398 4.086047 6.239874 4.867868 6.262469 2.436371 3.085923 3.908323 2.930891 0.000000 6.654952 3.325627 7.960310 5.638481 7.471378 4.938833 7.505547 2.207521 3.408458 1.102573 2.227024 9.371733 8.005247 10.215158 9.521348 4.625433 6.935306 5.255232 6.734289 2.779137 2.445227 4.251274 3.994379 1.787216 0.000000 7.123894 2.866296 6.727879 4.629497 6.806281 5.364611 7.484322 2.840306 2.186321 2.192475 1.105571 8.171170 6.497146 8.744873 7.999075 4.072945 5.970854 5.145716 6.439482 3.909074 2.931162 2.442252 3.089355 3.090769 2.472648 0.000000 7.932331 3.327605 6.984779 4.969473 7.335816 6.129645 8.212443 3.412162 2.209537 2.225646 1.102668 8.468260 6.540364 8.942566 7.948281 4.583284 6.363508 5.812688 7.085713 4.251409 3.992699 2.796807 2.454005 2.470207 2.740932 1.787399 0.000000 6.296283 6.289267 2.132846 4.063649 2.628844 6.242363 4.631500 7.565477 6.746892 8.663484 8.215572 1.102752 3.291093 2.236804 3.387179 5.029970 2.745614 5.032118 3.925542 7.729947 7.741508 6.240360 6.789779 8.980897 9.590114 8.404105 8.911908 0.000000 6.614005 6.402560 2.133246 4.153616 2.908536 6.500523 4.966782 7.698303 6.798857 8.694257 8.330696 1.107651 3.138866 2.219594 2.955186 5.177279 2.889010 5.265635 4.216001 7.720014 8.105534 6.474846 6.563165 8.792550 9.709591 8.739688 8.910230 1.776551 0.000000 7.332851 4.462758 2.135612 2.635694 4.066644 6.272773 6.297394 5.926991 4.056705 6.346626 5.537211 3.301747 1.102676 3.388301 2.232799 3.901222 2.775627 4.990285 4.979756 6.321532 6.542535 3.616894 3.596354 6.409112 7.403617 6.025888 5.811633 4.178584 3.721454 0.000000 7.551338 4.866875 2.137269 2.973912 4.177151 6.563460 6.447567 6.340545 4.469795 6.855121 5.863849 3.126375 1.108565 2.939408 2.213078 4.253469 2.942972 5.272562 5.162595 6.914222 6.688990 3.651309 4.417228 7.185316 7.808104 6.033469 6.251185 3.693218 3.993381 1.782074 0.000000 8.431257 7.235832 2.865743 4.992489 4.650820 8.030056 6.891645 8.668570 7.197318 9.464325 8.643497 2.188639 2.844744 1.105846 2.193570 6.239604 4.087830 6.727390 5.957271 9.061552 8.901367 6.439837 7.147510 9.791523 10.414801 8.767454 9.128869 2.439063 3.088667 3.914512 2.932976 0.000000 8.839415 7.963726 3.318169 5.641939 4.990794 8.584072 7.191425 9.391908 7.989689 10.198539 9.509019 2.212153 3.412355 1.102780 2.227083 6.892966 4.591285 7.278049 6.359341 9.619544 9.769364 7.403135 7.730437 10.354335 11.219378 9.810302 9.941990 2.800446 2.453155 4.250509 3.992045 1.786874 0.000000 8.673801 6.735900 2.851305 4.632922 4.950706 8.005779 7.285157 8.184365 6.480069 8.711347 7.968726 2.843016 2.187838 2.192711 1.105777 5.929910 4.067395 6.681816 6.179893 8.435124 8.781825 6.028775 5.960476 8.694812 9.784457 8.454095 8.208080 3.913932 2.949843 2.436557 3.086119 3.090567 2.469518 0.000000 9.393080 7.049525 3.320017 5.015389 5.638180 8.606771 8.042721 8.538834 6.580709 8.974146 7.981578 3.413988 2.213593 2.228643 1.103042 6.365486 4.609358 7.266538 6.868623 8.995394 9.006540 5.871155 6.234869 9.122745 9.984719 8.272412 8.183598 4.250574 4.007433 2.789359 2.448726 2.471883 2.742220 1.787877 0.000000 C12H16N6S 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 0 260.23359999999985 AuxInfo=1/0/N:10,11,14,15,8,9,12,13,18,19,16,17,5,4,6,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:9.3,10.3,11.3,12.3,13.2,14.2,15.2,16.2/rA:35SNNN2N2N2N2CCCCCCCCC3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s8;s9s10;s3;s3;s12;s13s14;s2s4;s3s4s5;s6s16;s5s7s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4203963 0.2516130 0.1593202 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= 11325 NPrTT= 57062 LenC2= 9938 LenP2D= 31800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.18D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1191.92891451654 -1191.95927959361 -0.030365077072 -1191.72790429315 0.231375300467 -1191.94704149527 -0.219137202122 -1192.22335474806 -0.276313252798 -1192.23477889234 -0.011424144271 -1192.28214246288 -0.047363570542 -1192.29909997185 -0.016957508970 -1192.29994167628 -0.000841704428 -1192.30013196146 -0.000190285188 -1192.30017200154 -0.000040040077 -1192.30017369996 -0.000001698422 -1192.30017831997 -0.000004620004 -1192.30017783635 0.000000483620 -1192.30017863595 -0.000000799605 -1192.30017861854 0.000000017417 -1192.30017883555 -0.000000217011 -1192.30017884111 -0.000000005560 -1192.30017884153 -0.000000000419 -1192.30017884155 -0.000000000028 -1192.30017884153 0.000000000025 -1192.30017884 21 1.187483325977e+03 -5.877390865819e+03 1.956109196850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036412. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 9.88D+02 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 7.25D+02 5.10D+00. 105 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.02D+00 1.98D-01. 105 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.95D-03 1.03D-02. 72 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 9.47D-07 9.10D-05. 13 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.25D-10 7.60D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.13D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.911 19.435 243.409 -0.069 0.110 104.218 537.596 76.910 576.622 -1.874 0.979 175.931 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.300S 2018-02-10T15:20:58.000+01:00 -88.14566 -14.04601 -14.04085 -14.02463 -14.01690 -13.99229 -13.97607 -9.99792 -9.99424 -9.96959 -9.96109 -9.94050 -9.94017 -9.93161 -9.92524 -9.91401 -9.91351 -9.90513 -9.90311 -7.74450 -5.76808 -5.76207 -5.75521 -0.93170 -0.89914 -0.89609 -0.84601 -0.81948 -0.78266 -0.74226 -0.72100 -0.68532 -0.67622 -0.66937 -0.62018 -0.59337 -0.57324 -0.54898 -0.54233 -0.52106 -0.51817 -0.48695 -0.48331 -0.46181 -0.45705 -0.44591 -0.42454 -0.40717 -0.39209 -0.38431 -0.38025 -0.37679 -0.37307 -0.36785 -0.36238 -0.35715 -0.33856 -0.32973 -0.32563 -0.32390 -0.31383 -0.31236 -0.30728 -0.30183 -0.29141 -0.28278 -0.25870 -0.24823 -0.24700 -0.23427 -0.19729 -0.19239 -0.17427 -0.10549 -0.04154 -0.02171 -0.01442 0.00269 0.06778 0.07669 0.08117 0.08403 0.09092 0.09490 0.09614 0.10190 0.11101 0.11516 0.12304 0.12971 0.13427 0.13957 0.14681 0.15748 0.16418 0.17376 0.17487 0.18413 0.18468 0.18811 0.19431 0.20473 0.20570 0.21034 0.21118 0.22130 0.22926 0.23366 0.23554 0.25032 0.25591 0.25850 0.26959 0.27240 0.27745 0.28208 0.28381 0.29108 0.30072 0.30426 0.30671 0.31851 0.32115 0.32763 0.34181 0.35052 0.35322 0.36540 0.36796 0.38062 0.38472 0.38689 0.39548 0.40526 0.41681 0.41893 0.42430 0.43206 0.43823 0.44505 0.45703 0.46217 0.46607 0.47180 0.47703 0.48705 0.50215 0.51091 0.52470 0.53858 0.54195 0.55009 0.55556 0.57808 0.58459 0.59741 0.60170 0.64124 0.65351 0.69197 0.71041 0.72108 0.72375 0.72926 0.74540 0.75699 0.77152 0.80500 0.85384 0.87361 0.88113 0.88758 0.89709 0.90423 0.91796 0.92453 0.93851 0.96510 0.96974 0.98722 1.00681 1.02100 1.04701 1.05861 1.07472 1.08675 1.10074 1.10639 1.11224 1.11676 1.12273 1.15305 1.18541 1.19346 1.19716 1.21016 1.23548 1.24896 1.34551 1.36944 1.37878 1.38866 1.40825 1.44180 1.49485 1.54426 1.58794 5.04923 5.10435 5.14530 7.28394 22.34559 22.46644 22.49950 22.50794 22.56027 22.56282 22.58420 22.61094 22.61676 22.64976 22.65816 22.66775 31.48797 31.49892 31.51659 31.53682 31.57670 31.60029 191.50698 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 S N N N N N N 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 0.479153 -0.142743 -0.113961 -0.114947 -0.016676 -0.425462 -0.389325 -0.338485 -0.361027 -0.459283 -0.453068 -0.353646 -0.354174 -0.452927 -0.452285 0.239788 0.000044 -0.097244 0.036212 0.265968 0.237510 0.254943 0.233961 0.225270 0.233721 0.225548 0.231208 0.258788 0.233662 0.245829 0.222738 0.221348 0.229971 0.222706 0.226886 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 S N N N N N N C C C C C C C C C C C C 0.479153 -0.142743 -0.113961 -0.114947 -0.016676 -0.425462 -0.389325 0.164992 0.127877 -0.000291 0.003687 0.138804 0.114393 -0.001608 -0.002693 0.239788 0.000044 -0.097244 0.036212 0.00000 5.01088106e-02 -2.65779140e+00 -5.00889751e-03 2.73911268e+02 1.94346344e+01 2.43409420e+02 -6.91282676e-02 1.10237910e-01 1.04217633e+02 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