Gaussian 09 GINC-KIMIK2035 CBGUSER 000226990 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.22299999999984 0 1 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8846.inp" -scrdir="/scratch/" chk=000226990.chk nprocshared=4 mem=7500MB #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 000226990 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 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 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 (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 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 2 3 5 14 5 11 34 19 39 40 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 15 16 17 35 18 36 19 37 19 38 1.4504 1.4501 1.7077 1.7689 1.4516 1.2974 1.0269 1.4102 1.0113 1.0113 1.5326 1.5293 1.0962 1.0967 1.5302 1.0971 1.0964 1.5183 1.0957 1.0961 1.5206 1.0966 1.0964 1.509 1.0944 1.0946 1.0946 1.0933 1.093 1.0934 1.3836 1.3834 1.3949 1.0856 1.395 1.0856 1.3948 1.087 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 5 1 1 4 19 19 39 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 4 4 9 10 10 10 28 28 29 11 11 11 31 31 32 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 6 6 17 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 14 5 14 14 11 4 34 34 39 40 40 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 120.5164 108.9413 107.9924 109.3284 106.9265 101.4305 117.0106 115.3545 118.6455 117.5522 120.0369 120.0376 119.9251 112.5396 109.3076 109.1627 110.1555 108.809 106.6896 113.4155 109.3041 109.819 109.2898 108.1238 106.6628 111.9384 109.6564 110.2295 107.8087 109.6289 107.4464 113.5792 109.3192 109.2822 108.6042 108.9923 106.8437 117.3462 124.9117 117.7007 110.3648 110.85 110.8936 108.1925 108.1847 108.2581 109.3123 110.6451 110.2918 109.7018 109.0554 107.805 119.19 119.1682 121.6418 119.1874 121.9051 118.9066 119.1751 121.9424 118.8805 119.9896 119.3139 120.6964 120.0006 119.3076 120.6916 120.0007 119.9938 120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 3 3 5 5 11 11 5 5 39 39 40 40 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 24 24 25 25 8 8 8 26 26 26 27 27 27 4 4 4 9 9 9 1 1 16 16 1 1 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 5 5 11 11 19 19 19 19 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 34 4 34 4 34 15 16 15 16 15 16 1 34 9 13 17 18 17 18 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 4 13 4 13 4 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 6 18 6 18 6 17 6 17 55.8515 -156.7865 -170.5744 -23.2124 -57.8875 89.4745 -24.4554 155.5485 -155.5198 24.4841 89.9923 -90.0039 177.8457 30.1124 -176.869 0.7303 -0.1282 179.8963 -179.8981 0.1264 176.9773 -60.8056 55.8859 54.2461 176.4632 -66.8453 -62.1068 60.1103 176.8018 -62.4117 177.9852 59.8908 59.842 -59.7611 -177.8555 176.4699 56.8669 -61.2276 -176.8552 -55.3973 61.2147 60.9197 -177.6224 -61.0104 -54.8153 66.6426 -176.7454 116.9752 -60.8013 -122.3426 59.8809 -5.6694 176.554 -179.8422 -59.9918 60.2888 58.3014 178.1519 -61.5675 -57.7512 62.0992 -177.6202 -77.9612 42.9546 162.1438 99.6304 -139.4539 -20.2647 179.9918 -0.3431 -0.0122 179.6529 -179.9931 0.5213 0.0109 -179.4747 0.0094 179.904 -179.6659 0.2287 -0.0067 -179.8813 179.4947 -0.3799 -179.981 -0.0055 0.1259 -179.8987 179.9797 0.0042 -0.1475 179.877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11521 LenP2D= 35799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.32D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00300 0.00317 0.00369 0.00474 0.00496 0.00663 0.00762 0.00786 0.01275 0.01562 0.01572 0.01689 0.02003 0.02119 0.02156 0.02164 0.02189 0.02230 0.02259 0.02263 0.03405 0.03449 0.03485 0.03569 0.04436 0.04801 0.04864 0.04960 0.05407 0.05541 0.05654 0.06131 0.07042 0.07249 0.08391 0.08442 0.08479 0.09341 0.09507 0.10297 0.11577 0.12250 0.12285 0.12314 0.13015 0.13231 0.15040 0.15391 0.15969 0.15992 0.15998 0.16000 0.16001 0.16005 0.16015 0.16037 0.16061 0.16143 0.16719 0.19191 0.20678 0.21879 0.21997 0.22054 0.22234 0.22982 0.23694 0.23988 0.24660 0.24718 0.25006 0.25121 0.26608 0.27653 0.29238 0.29469 0.29674 0.30513 0.30682 0.31718 0.34012 0.34060 0.34075 0.34088 0.34111 0.34136 0.34182 0.34245 0.34287 0.34318 0.34392 0.34452 0.34478 0.34805 0.35161 0.35211 0.35325 0.35476 0.38333 0.42489 0.42867 0.43132 0.43673 0.45693 0.45759 0.45940 0.46494 0.47189 0.48260 0.51661 0.59845 0.69423 0.93555 RFO step: Lambda=-5.34007883D-08. 1 2 3 0.00153624 0.00000311 0.00000000 0.00000295 0.00000002 0.00000002 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 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 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 3.05522 3.08329 3.66771 3.52321 2.61343 2.49381 1.97371 2.62608 1.92022 1.92022 2.91979 2.94242 2.09774 2.09581 2.92057 2.09716 2.09524 2.86273 2.09614 2.08796 2.91886 2.09674 2.09661 2.86978 2.08972 2.09153 2.09168 2.09908 2.09334 2.08144 2.66001 2.65944 2.65431 2.06726 2.65524 2.06977 2.70071 2.07141 2.70086 2.07142 2.14669 1.87147 1.89465 1.77030 1.90623 1.85053 2.09227 1.94034 1.81220 2.08117 2.11054 2.11104 2.06092 1.97918 1.91207 1.90877 1.91675 1.88932 1.85339 1.97406 1.90680 1.91581 1.91002 1.90871 1.84390 1.97641 1.90032 1.91011 1.90440 1.88947 1.88084 1.96750 1.90738 1.90736 1.91163 1.91302 1.85344 2.04643 2.14388 2.09286 1.94717 1.93629 1.93305 1.88635 1.88500 1.87335 1.95409 1.92658 1.94246 1.86481 1.87598 1.89703 2.07380 2.06695 2.14243 2.06733 2.09799 2.11778 2.06943 2.09656 2.11677 2.10463 2.08905 2.08950 2.10221 2.09034 2.09060 2.10116 2.10172 2.08028 1.38812 -2.63642 -2.62404 -0.36539 -0.63352 1.62513 -0.47018 2.66954 -2.85255 0.28717 1.53568 -1.60779 2.82758 0.72082 3.12048 -0.01416 0.02959 -3.10612 3.13066 -0.00505 -3.10780 -0.97579 1.03851 1.02728 -3.12390 -1.10960 -0.99743 1.13458 -3.13431 -1.14353 3.01791 0.96613 1.00200 -1.11974 3.11166 3.01836 0.89662 -1.15517 -3.12276 -0.99272 1.02863 1.03022 -3.12293 -1.10157 -0.98193 1.14811 -3.11372 1.94140 -1.20693 -2.22233 0.91252 -0.17989 2.95496 -3.13310 -1.02881 1.04972 1.02245 3.12674 -1.07792 -1.00449 1.09980 -3.10485 -1.14980 0.92529 3.03334 1.99892 -2.20917 -0.10112 3.14120 0.01369 0.00157 -3.12594 3.14154 -0.03106 -0.00201 3.10858 0.00553 -3.13831 3.13287 -0.01097 -0.00464 3.12788 -3.11486 0.01766 3.13544 -0.01197 -0.00391 3.13186 -3.13590 0.01151 0.01476 -3.12101 -0.00001 0.00011 -0.00003 0.00006 0.00004 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00009 -0.00005 -0.00009 0.00027 0.00008 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00011 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00010 0.00005 -0.00003 -0.00001 0.00000 0.00012 -0.00019 -0.00015 -0.00026 -0.00017 0.00004 0.00005 -0.00007 -0.00002 0.00004 -0.00001 0.00005 -0.00007 0.00002 0.00004 0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00009 -0.00004 -0.00003 -0.00006 0.00002 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0.00000 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00004 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00009 -0.00007 0.00004 -0.00011 0.00007 -0.00011 -0.00004 0.00003 0.00006 0.00003 0.00003 -0.00005 -0.00015 0.00006 0.00003 0.00004 -0.00002 0.00005 0.00012 -0.00002 -0.00006 -0.00004 -0.00002 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00004 0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00014 0.00016 -0.00001 0.00000 -0.00009 0.00006 0.00000 -0.00004 0.00008 0.00001 0.00011 -0.00013 0.00016 -0.00015 0.00001 0.00006 -0.00014 0.00009 -0.00005 -0.00003 0.00008 -0.00004 -0.00001 0.00005 0.00000 0.00006 -0.00006 -0.00001 0.00006 -0.00006 0.00000 -0.00002 0.00001 0.00035 0.00041 0.00043 0.00050 0.00035 0.00042 0.00028 0.00023 0.00042 0.00037 0.00039 0.00034 0.00057 0.00053 0.00012 -0.00046 -0.00015 -0.00019 0.00004 0.00001 0.00102 0.00104 0.00102 0.00103 0.00105 0.00103 0.00092 0.00094 0.00091 0.00020 0.00017 0.00017 0.00020 0.00018 0.00017 0.00027 0.00024 0.00024 -0.00013 -0.00008 -0.00007 -0.00016 -0.00011 -0.00010 -0.00014 -0.00009 -0.00008 -0.00012 0.00044 -0.00009 0.00048 -0.00007 0.00049 0.00082 0.00076 0.00083 0.00077 0.00070 0.00078 0.00075 0.00069 0.00076 -0.00486 -0.00458 -0.00459 -0.00545 -0.00518 -0.00518 0.00002 -0.00002 0.00007 0.00004 0.00000 0.00000 -0.00006 -0.00005 0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00005 -0.00006 0.00005 -0.00016 -0.00013 -0.00009 -0.00006 0.00018 0.00015 0.00007 0.00004 3.05523 3.08348 3.66736 3.52338 2.61373 2.49388 1.97367 2.62608 1.92022 1.92022 2.91979 2.94237 2.09772 2.09580 2.92055 2.09715 2.09524 2.86276 2.09615 2.08796 2.91883 2.09673 2.09660 2.86966 2.08972 2.09154 2.09167 2.09906 2.09332 2.08147 2.65996 2.65941 2.65431 2.06726 2.65521 2.06976 2.70073 2.07142 2.70087 2.07142 2.14671 1.87156 1.89458 1.77034 1.90612 1.85061 2.09216 1.94029 1.81222 2.08124 2.11057 2.11107 2.06087 1.97903 1.91214 1.90881 1.91678 1.88929 1.85344 1.97418 1.90679 1.91575 1.90999 1.90869 1.84391 1.97644 1.90034 1.91006 1.90439 1.88946 1.88086 1.96746 1.90742 1.90734 1.91167 1.91300 1.85345 2.04629 2.14403 2.09284 1.94718 1.93620 1.93310 1.88634 1.88495 1.87343 1.95410 1.92668 1.94233 1.86497 1.87583 1.89703 2.07386 2.06681 2.14252 2.06728 2.09796 2.11786 2.06939 2.09655 2.11682 2.10462 2.08911 2.08945 2.10220 2.09040 2.09054 2.10117 2.10171 2.08029 1.38847 -2.63601 -2.62360 -0.36489 -0.63317 1.62555 -0.46990 2.66977 -2.85213 0.28753 1.53607 -1.60745 2.82815 0.72135 3.12061 -0.01462 0.02944 -3.10630 3.13070 -0.00504 -3.10677 -0.97474 1.03952 1.02831 -3.12284 -1.10857 -0.99651 1.13552 -3.13340 -1.14333 3.01809 0.96630 1.00221 -1.11956 3.11183 3.01863 0.89686 -1.15493 -3.12289 -0.99280 1.02857 1.03006 -3.12303 -1.10167 -0.98207 1.14802 -3.11380 1.94128 -1.20649 -2.22242 0.91300 -0.17996 2.95546 -3.13228 -1.02805 1.05056 1.02321 3.12744 -1.07714 -1.00374 1.10049 -3.10409 -1.15465 0.92071 3.02875 1.99347 -2.21435 -0.10630 3.14122 0.01368 0.00164 -3.12590 3.14154 -0.03106 -0.00206 3.10853 0.00555 -3.13836 3.13292 -0.01098 -0.00470 3.12793 -3.11492 0.01771 3.13527 -0.01210 -0.00401 3.13180 -3.13572 0.01166 0.01483 -3.12097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000012 0.008677 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.426254e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 4 4 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 2 3 5 14 5 11 34 19 39 40 8 9 20 21 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 15 16 17 35 18 36 19 37 19 38 1.6168 1.6316 1.9409 1.8644 1.383 1.3197 1.0444 1.3897 1.0161 1.0161 1.5451 1.5571 1.1101 1.1091 1.5455 1.1098 1.1088 1.5149 1.1092 1.1049 1.5446 1.1095 1.1095 1.5186 1.1058 1.1068 1.1069 1.1108 1.1078 1.1014 1.4076 1.4073 1.4046 1.0939 1.4051 1.0953 1.4292 1.0961 1.4292 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 2 2 3 3 5 5 1 1 4 19 19 39 8 8 8 9 9 20 7 7 7 10 10 22 7 7 7 11 11 24 8 8 8 12 12 26 4 4 9 10 10 10 28 28 29 11 11 11 31 31 32 1 1 15 14 14 17 14 14 18 15 15 19 16 16 19 6 6 17 1 1 1 1 1 1 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 5 14 5 14 14 11 4 34 34 39 40 40 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 9 13 13 28 29 30 29 30 30 31 32 33 32 33 33 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 17 18 18 122.9964 107.2274 108.5556 101.4306 109.2189 106.0277 119.8781 111.1731 103.8313 119.2425 120.9251 120.9537 118.082 113.3984 109.5537 109.3647 109.8216 108.25 106.1914 113.1052 109.2517 109.7676 109.4364 109.3612 105.6477 113.2398 108.8805 109.4414 109.1142 108.2585 107.764 112.7295 109.285 109.2839 109.5283 109.6079 106.1945 117.2516 122.8352 119.912 111.5649 110.9412 110.7554 108.0797 108.0023 107.335 111.9611 110.3848 111.2948 106.846 107.4855 108.6916 118.82 118.4275 122.7524 118.4492 120.2057 121.34 118.5694 120.1242 121.2819 120.5863 119.6938 119.7198 120.4479 119.7676 119.7825 120.3879 120.4199 119.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 2 2 3 3 14 14 2 2 3 3 5 5 11 11 5 5 39 39 40 40 9 9 9 20 20 20 21 21 21 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 24 24 25 25 8 8 8 26 26 26 27 27 27 4 4 4 9 9 9 1 1 16 16 1 1 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 5 5 14 14 14 14 14 14 5 5 11 11 19 19 19 19 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 34 4 34 4 34 15 16 15 16 15 16 1 34 9 13 17 18 17 18 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 4 13 4 13 4 13 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 6 18 6 18 6 17 6 79.5333 -151.0557 -150.3461 -20.9352 -36.2979 93.113 -26.9393 152.9532 -163.4391 16.4534 87.988 -92.1195 162.0081 41.3 178.7903 -0.8113 1.6953 -177.9673 179.3735 -0.2891 -178.0636 -55.9084 59.5021 58.8588 -178.986 -63.5755 -57.1486 65.0065 -179.5829 -65.5195 172.9137 55.355 57.4105 -64.1563 178.285 172.9394 51.3725 -66.1862 -178.9208 -56.8787 58.9363 59.0274 -178.9305 -63.1155 -56.2602 65.7819 -178.4031 111.2342 -69.1519 -127.3302 52.2837 -10.3069 169.3069 -179.5134 -58.9464 60.1447 58.5818 179.1487 -61.7601 -57.5531 63.0138 -177.895 -65.8786 53.0153 173.7976 114.5299 -126.5761 -5.7939 179.9774 0.7846 0.0898 -179.103 179.9969 -1.7794 -0.1151 178.1086 0.3167 -179.8118 179.5 -0.6285 -0.266 179.2141 -178.4682 1.0119 179.6473 -0.686 -0.2241 179.4426 -179.6741 0.6594 0.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.22299999999984 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0.94841 0.21357 -0.04106 0.16845 1.17427 0.81411 0.74517 0.53068 0.81878 0.92079 0.92020 0.25599 0.11523 0.12411 1.17427 0.81412 0.74534 0.52484 0.82148 0.92325 0.91483 0.25814 0.13861 0.08744 1.17443 0.81406 0.77428 0.28557 0.78175 0.83200 0.95686 0.15737 -0.07358 -0.24201 0.52075 0.27830 0.51828 0.26664 0.51762 0.28367 0.51956 0.27903 0.51653 0.26227 0.51378 0.24857 0.51947 0.28813 0.51931 0.28244 0.51592 0.26671 0.51530 0.27228 0.51536 0.27415 0.51065 0.25098 0.50936 0.23041 0.51232 0.23590 0.48714 0.18482 0.51257 0.20363 0.51481 0.21180 0.51829 0.24789 0.51836 0.24865 0.49708 0.19547 0.49720 0.19610 -4.9718 -7.0749 1.3022 8.7446 -126.2505 -119.1800 -117.2790 -25.9085 -0.9391 6.2068 -5.3473 1.7231 3.6242 -25.9085 -0.9391 6.2068 -61.7541 -146.2923 -18.7446 -6.1510 -44.9203 -8.9680 -1.8043 -35.2404 -2.4985 -8.6890 -4556.2688 -3179.7188 -709.1495 -234.5104 19.2065 -440.9099 55.6778 1.6065 10.1446 -1299.8910 -866.0515 -678.8479 -37.9615 -11.4524 -108.3255 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 0 262.22299999999984 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616755 0.000000 1.631605 2.854674 0.000000 2.760171 3.441791 3.929817 0.000000 1.940869 2.870460 2.772053 1.382969 0.000000 6.056429 6.751642 6.768686 6.349776 6.847839 0.000000 5.951568 6.747411 6.935871 3.480159 4.675256 6.470752 0.000000 5.522455 6.475092 6.435461 3.605685 4.676513 5.031392 1.545087 0.000000 5.124919 5.671292 6.271065 2.422238 3.712566 6.868607 1.557063 2.592784 0.000000 6.819564 7.875744 7.563453 5.099226 6.066544 5.166418 2.578762 1.545500 3.974386 0.000000 4.004930 4.734568 4.972551 1.319669 2.339329 6.956475 2.565305 3.158568 1.514889 4.585514 0.000000 6.928190 8.054024 7.539740 5.777996 6.575271 4.098706 3.956355 2.572752 5.165488 1.544594 5.561348 0.000000 4.716319 5.609117 5.269197 2.494206 2.833134 8.069876 3.281989 4.018182 2.625933 5.186905 1.518622 6.222514 0.000000 1.864402 2.829899 2.853213 3.143576 3.039927 4.192042 5.442817 4.595399 4.990814 5.712618 4.266982 5.533569 5.259915 0.000000 2.826229 3.138135 4.125987 3.441300 3.783972 3.728601 5.341495 4.506361 4.854462 5.651151 4.516691 5.502673 5.784889 1.407615 0.000000 2.820396 4.068814 3.111548 4.006792 3.822117 3.728267 5.747418 4.652108 5.637524 5.458383 4.907382 4.987553 5.682135 1.407316 2.470901 0.000000 4.132987 4.517892 5.253500 4.476741 4.992075 2.446004 5.537268 4.441299 5.390163 5.287395 5.340997 4.862650 6.635214 2.416199 1.404601 2.838576 0.000000 4.130315 5.207257 4.503963 4.924544 5.021912 2.446465 5.929157 4.589077 6.103730 5.081400 5.675033 4.272571 6.546503 2.417872 2.841241 1.405093 2.465289 0.000000 4.666773 5.406689 5.424672 5.133273 5.525128 1.389664 5.826356 4.478001 5.994046 4.979259 5.874845 4.183995 6.988303 2.802382 2.461351 2.460148 1.429155 1.429234 0.000000 6.377649 7.312646 7.158614 3.919423 4.922583 7.193450 1.110078 2.183498 2.197483 2.818341 2.805239 4.249248 2.967390 6.026016 6.137420 6.189366 6.392615 6.442561 6.539695 0.000000 6.889560 7.553899 7.964413 4.390737 5.662268 6.863856 1.109055 2.180294 2.176242 2.801568 3.495368 4.248046 4.223675 6.290725 5.995368 6.634085 6.042260 6.675218 6.383823 1.774507 0.000000 5.353853 6.112919 6.455292 3.636469 4.788286 4.367144 2.179359 1.109768 2.803383 2.182113 3.490596 2.810399 4.646656 4.232488 3.831204 4.458305 3.616270 4.273997 3.848970 3.097331 2.541410 0.000000 4.702365 5.837969 5.453304 3.081191 3.915528 4.861293 2.185269 1.108753 2.839178 2.180385 2.827444 2.787090 3.568107 3.846751 4.065609 3.776801 4.181980 3.902958 4.102186 2.542235 3.098549 1.767677 0.000000 5.931855 6.335140 7.065335 3.182504 4.368771 7.933664 2.184633 3.530585 1.109228 4.755938 2.150755 6.075087 2.844036 5.994845 5.834345 6.700797 6.412966 7.208794 7.080195 2.547893 2.439953 3.778823 3.866419 0.000000 4.938641 5.258002 6.283012 2.476482 3.855461 6.373753 2.188721 2.803580 1.104903 4.242181 2.136474 5.262205 3.521913 4.645527 4.224889 5.458549 4.717667 5.846379 5.517456 3.105965 2.543885 2.558400 3.136082 1.788587 0.000000 7.213915 8.382383 7.791080 5.420927 6.276127 6.055543 2.798511 2.179990 4.265351 1.109547 4.732221 2.182343 5.003490 6.288774 6.422212 5.942148 6.188104 5.689535 5.810154 2.581124 3.107008 3.096400 2.547249 4.929362 4.779635 0.000000 7.642037 8.564060 8.509574 5.754448 6.852170 5.629476 2.814598 2.179922 4.255887 1.109476 5.164777 2.183317 5.836394 6.511809 6.254676 6.373404 5.792697 5.920370 5.601604 3.156700 2.580828 2.530724 3.094671 4.882163 4.429319 1.774455 0.000000 7.987257 9.142111 8.517170 6.848794 7.627755 4.707810 4.777641 3.537634 6.106988 2.205505 6.557821 1.105834 7.111858 6.573715 6.551591 5.924495 5.819596 5.105030 5.026750 4.943995 4.933827 3.823507 3.810214 6.945782 6.250912 2.534045 2.528768 0.000000 6.810103 7.785657 7.565379 5.825629 6.678013 3.228919 4.279101 2.831664 5.311351 2.198357 5.787772 1.106791 6.673535 5.246238 4.979853 4.806009 4.131167 3.920527 3.495107 4.813483 4.481234 2.615940 3.129727 6.261335 5.174291 3.108812 2.554989 1.790956 0.000000 6.342073 7.602674 6.761161 5.508308 6.097377 3.945537 4.271121 2.838215 5.325526 2.196060 5.412907 1.106872 5.962130 4.985973 5.209396 4.236295 4.691395 3.583375 3.842940 4.455352 4.804865 3.178447 2.598632 6.302849 5.487118 2.542877 3.107720 1.790143 1.783310 0.000000 4.649565 5.804222 4.911144 2.894381 2.941675 7.823579 3.615556 4.014805 3.337948 5.002564 2.191289 5.872062 1.110784 5.102636 5.837022 5.261589 6.622366 6.122903 6.758430 3.157861 4.651099 4.765020 3.345608 3.757726 4.209271 4.696023 5.804739 6.712264 6.430216 5.452246 0.000000 4.674138 5.406486 5.133187 2.790513 2.745848 8.809729 4.298539 5.046940 3.391536 6.272708 2.169161 7.262277 1.107750 5.588701 6.177543 6.131023 7.191019 7.151718 7.639765 4.035374 5.188276 5.576932 4.550215 3.436423 4.152604 6.106640 6.919381 8.175027 7.668202 6.947953 1.781610 0.000000 5.786196 6.626591 6.362478 3.388831 3.909812 8.672557 3.112180 4.159002 2.691958 5.157554 2.175851 6.377727 1.101449 6.209467 6.623815 6.588972 7.360663 7.329734 7.694030 2.552691 3.882141 4.895666 3.945041 2.583096 3.742315 4.844950 5.667820 7.172656 6.910450 6.253627 1.783887 1.795087 0.000000 2.413929 3.644129 2.622252 2.101117 1.044443 7.098772 4.854408 4.801353 4.130643 6.042688 2.660550 6.510038 2.655688 3.428655 4.413062 3.847350 5.513787 5.074307 5.805163 4.890710 5.917889 5.111967 3.905005 4.784785 4.485668 6.090979 6.925416 7.502811 6.761132 5.913149 2.396303 2.590249 3.749413 0.000000 2.938482 2.708262 4.452521 3.364316 3.779900 4.625640 5.515527 4.945546 4.762203 6.228067 4.488118 6.277539 5.838233 2.174287 1.093947 3.453583 2.183575 3.934842 3.461188 6.372291 6.093807 4.214200 4.626250 5.615157 3.996016 7.009900 6.727128 7.345499 5.740196 6.088900 6.080030 6.110709 6.660142 4.604067 0.000000 2.927826 4.369743 2.626700 4.336319 3.853916 4.626794 6.205757 5.191598 6.105115 5.932826 5.171092 5.482013 5.671142 2.174248 3.454151 1.095277 3.933247 2.184521 3.461190 6.475481 7.177329 5.198330 4.188903 7.127227 6.090670 6.237138 6.934329 6.353488 5.484549 4.587025 5.087542 6.038994 6.613043 3.612097 4.342991 0.000000 4.994126 5.122427 6.232816 5.092857 5.766846 2.686903 5.840235 4.830180 5.689407 5.620212 5.882876 5.243380 7.275525 3.413223 2.167905 3.934712 1.096146 3.459120 2.190272 6.798578 6.162669 3.846147 4.803755 6.636979 4.869160 6.617362 5.930478 6.140902 4.365212 5.281767 7.380153 7.844956 7.919501 6.385783 2.516656 5.029331 0.000000 4.989512 6.171858 5.086896 5.782875 5.815168 2.688749 6.494310 5.077754 6.854854 5.282880 6.418786 4.246292 7.137975 3.414871 3.937318 2.169141 3.459477 1.096146 2.191023 6.890426 7.235962 4.905169 4.376681 7.959808 6.701302 5.780967 6.159422 4.897083 4.015356 3.424855 6.578433 7.786236 7.875601 5.707154 5.030867 2.518135 4.366725 0.000000 6.636621 7.146865 7.502660 6.781285 7.402685 1.016134 6.732023 5.368676 7.108348 5.495438 7.367949 4.518882 8.583620 4.793768 4.056104 4.555891 2.659624 3.372274 2.101210 7.549287 6.982343 4.560720 5.380741 8.123662 6.497637 6.475829 5.775310 5.075923 3.506238 4.588625 8.444196 9.329969 9.136517 7.758028 4.785924 5.521421 2.466446 3.701880 0.000000 6.636138 7.473715 7.151859 6.989914 7.412238 1.016135 6.947904 5.439218 7.492208 5.336560 7.531844 4.054786 8.524184 4.794994 4.557256 4.057230 3.372273 2.660596 2.101499 7.562600 7.361528 4.931215 5.215816 8.569189 7.105244 6.124497 5.845788 4.478370 3.309992 3.798952 8.162319 9.299122 9.105923 7.537717 5.521370 4.788646 3.700513 2.468972 1.742744 0.000000 0.3309900 0.2876333 0.1803753 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= 228 228 228 228 228 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 64007 LenC2= 11563 LenP2D= 36019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 230 231 231 231 231 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1218.61905676048 -1218.55827352225 0.060783238234 -1219.06630701103 -0.508033488787 -1219.16138282665 -0.095075815612 -1219.31052872366 -0.149145897013 -1219.32428465276 -0.013755929105 -1219.32650057043 -0.002215917666 -1219.32686220830 -0.000361637871 -1219.32688050835 -0.000018300045 -1219.32688395957 -0.000003451220 -1219.32710136895 -0.000217409387 -1219.32710167501 -0.000000306057 -1219.32710158962 0.000000085386 -1219.32710185710 -0.000000267478 -1219.32710185999 -0.000000002893 -1219.32710186100 -0.000000001005 -1219.32710186108 -0.000000000080 -1219.32710186108 0.000000000000 -1219.32710186111 -0.000000000028 -1219.32710186 19 1.216165771243e+03 -6.154694101806e+03 2.071588044317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 983040000 MDV= 564648031 LenX= 564648031 LenY= 564589990 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95605911e+00 -2.78346394e+00 5.12316147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 7 7 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 1 -0.071118157 -0.099214005 -0.009313089 0.028649080 0.077448156 -0.151576720 0.083756290 0.053038007 0.151048829 0.036790717 0.005969915 0.006081767 -0.070702278 0.004299104 0.001247550 -0.001635985 0.016365695 0.001964114 0.000462448 -0.006261600 0.000627948 -0.002796002 -0.001698813 0.001861058 0.007314334 0.007605025 0.001134116 -0.002656666 0.002426794 -0.001997616 -0.015581698 0.000227232 -0.000878989 0.001013920 -0.002748998 0.000514787 0.000290720 0.000346721 -0.007896004 0.003026104 -0.015864074 -0.004186282 -0.003495748 -0.007441389 -0.017768247 0.002075033 -0.010301274 0.015067454 -0.003723421 0.009283736 -0.015147046 0.002405630 0.005934670 0.017864953 0.003267807 -0.042624873 -0.004982040 -0.005065805 0.002527089 0.005853687 -0.005626581 -0.001850295 -0.004561418 0.005181974 -0.001951966 -0.005424211 0.006825772 0.003287659 0.003540379 -0.006086876 0.005755502 -0.003535487 0.004350362 -0.001379693 -0.003345953 -0.005725205 0.003858964 0.005136094 -0.006838569 -0.002119205 -0.004767253 -0.002315907 -0.006353778 0.003514377 0.004938333 -0.003629097 -0.004510695 0.005703878 0.001441278 0.004862541 -0.001520998 -0.002975876 0.010707497 0.004849290 0.006190685 0.003999031 -0.005668808 -0.000504943 0.001342875 0.005589078 0.003603968 0.003217473 -0.000202468 0.006495221 -0.002260836 0.002356185 0.005725235 0.004208363 -0.000492780 -0.003406717 -0.004929714 0.001459601 -0.004281209 0.004102130 0.000114100 -0.003380144 -0.002258084 0.000833297 -0.003842704 0.001442662 0.151576720 0.027291321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.40064012970 -1219.40064970767 -0.000009577970 -1219.40064945567 0.000000252000 -1219.40064973951 -0.000000283838 -1219.40064974388 -0.000000004372 -1219.40064974805 -0.000000004162 -1219.40064974864 -0.000000000597 -1219.40064974871 -0.000000000072 -1219.40064974869 0.000000000020 -1219.40064975 9 1.214250785471e+03 -6.108406297356e+03 2.049954206536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 983040000 MDV= 564648031 LenX= 564648031 LenY= 564589990 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286644 -18.757851 -18.756978 -14.049968 -14.033243 -14.032511 -9.977911 -9.948055 -9.946544 -9.932951 -9.930908 -9.924518 -9.923191 -9.907471 -9.901850 -9.898740 -9.893649 -9.888742 -9.885492 -7.878109 -5.898067 -5.895805 -5.895552 -0.968149 -0.919192 -0.873519 -0.866619 -0.791511 -0.764268 -0.722587 -0.701207 -0.700500 -0.680936 -0.661176 -0.625675 -0.612563 -0.582558 -0.559678 -0.547895 -0.525851 -0.511188 -0.500540 -0.496914 -0.470812 -0.451032 -0.433778 -0.418366 -0.417418 -0.413039 -0.403240 -0.398045 -0.390123 -0.388084 -0.381232 -0.368037 -0.365393 -0.363260 -0.359837 -0.354032 -0.331226 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0.705919 0.726011 0.732014 0.764361 0.774211 0.783452 0.796773 0.822164 0.845021 0.855926 0.877184 0.881438 0.889890 0.908660 0.918879 0.934879 0.949994 0.959682 0.965152 0.986400 0.994128 1.006584 1.026527 1.030271 1.033642 1.047385 1.071149 1.078682 1.088826 1.095360 1.104943 1.127322 1.139278 1.155861 1.164632 1.185866 1.204608 1.223282 1.255986 1.274441 1.311241 1.329473 1.382041 1.406961 1.434421 1.453086 1.457823 1.504108 1.562196 5.089548 5.098741 5.131615 7.391116 22.265983 22.434102 22.517773 22.528363 22.559766 22.597937 22.609892 22.619075 22.647057 22.668105 22.676141 22.690050 22.756858 31.414521 31.477982 31.513532 41.440833 41.455037 191.631740 121.098097 29.118603 29.119041 22.047680 22.046679 22.046266 15.958021 15.957007 15.953261 15.954861 15.954901 15.955082 15.955009 15.955830 15.956869 15.958365 15.958908 15.958097 15.957630 18.406681 17.468426 17.475070 17.476874 2.511371 2.127232 2.851098 1.851902 1.622095 1.785530 1.458641 1.856723 1.629538 1.538144 1.484868 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N N 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 H 1.175746 -0.529908 -0.562303 0.036071 -0.646965 -0.700113 -0.378840 -0.345885 -0.518037 -0.355907 0.176133 -0.697801 -0.814422 -0.153015 -0.186554 -0.238309 -0.419348 -0.402332 0.539270 0.200958 0.215078 0.198710 0.201413 0.221199 0.237647 0.192391 0.198247 0.217365 0.212420 0.210497 0.238373 0.260232 0.251781 0.328036 0.283808 0.273398 0.233820 0.232992 0.307452 0.306699 0.00000 -14.03251 -9.97791 -9.94806 -9.94654 -9.93295 -9.93091 -9.92452 -9.92319 -9.90747 -9.90185 -9.89874 -9.89365 -9.88874 -9.88549 -7.87811 -5.89807 -5.89581 -5.89555 -0.96815 -0.91919 -0.87352 -0.86662 -0.79151 -0.76427 -0.72259 -0.70121 -0.70050 -0.68094 -0.66118 -0.62567 -0.61256 -0.58256 -0.55968 -0.54789 -0.52585 -0.51119 -0.50054 -0.49691 -0.47081 -0.45103 -0.43378 -0.41837 -0.41742 -0.41304 -0.40324 -0.39804 -0.39012 -0.38808 -0.38123 -0.36804 -0.36539 -0.36326 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.28664 -18.75785 -18.75698 -14.04997 -14.03324 -14.03251 -9.97791 -9.94806 -9.94654 -9.93295 -9.93091 -9.92452 -9.92319 -9.90747 -9.90185 -9.89874 -9.89365 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 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0.07024 0.16079 1.17430 0.81424 0.72543 0.60985 0.88034 0.86462 0.90931 0.11177 0.06106 0.17931 1.17428 0.81416 0.72440 0.66920 0.90861 0.87477 0.88806 0.16518 0.12000 0.16425 1.17431 0.81428 0.72426 0.60851 0.87854 0.86537 0.90520 0.13424 0.07525 0.16600 1.17445 0.81416 0.76800 0.34668 0.85065 0.82214 0.85612 -0.04523 0.14255 0.10055 1.17426 0.81435 0.72436 0.69159 0.89210 0.89423 0.91237 0.17602 0.19139 0.22755 1.17419 0.81434 0.72352 0.71425 0.92648 0.91592 0.89344 0.25164 0.21147 0.17436 1.17438 0.81397 0.74239 0.59767 0.88109 0.77414 0.93852 0.26349 -0.05186 -0.01054 1.17441 0.81404 0.75924 0.52901 0.73750 0.93319 0.93459 0.20038 0.00970 0.08676 1.17439 0.81405 0.75481 0.54229 0.74819 0.91576 0.94702 0.22040 -0.04026 0.15628 1.17431 0.81416 0.74512 0.54401 0.81440 0.90706 0.91278 0.27014 0.10254 0.12051 1.17431 0.81416 0.74545 0.53838 0.81456 0.91534 0.90354 0.26386 0.14110 0.07957 1.17447 0.81412 0.77334 0.30757 0.76625 0.83422 0.94806 0.17319 -0.07875 -0.23881 0.51448 0.29222 0.51363 0.28246 0.51264 0.29744 0.51361 0.28498 0.51123 0.27653 0.51008 0.26146 0.51396 0.29514 0.51394 0.29413 0.51153 0.27570 0.51088 0.27698 0.51100 0.28015 0.50488 0.26632 0.50273 0.23670 0.50972 0.24637 0.48725 0.22245 0.50759 0.21069 0.50780 0.21111 0.51356 0.25543 0.51354 0.25568 0.49391 0.19288 0.49370 0.19166 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 S O O N N N 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 H 0.989166 -0.508298 -0.553716 -0.008443 -0.466147 -0.693815 -0.369642 -0.330235 -0.502921 -0.345954 0.169919 -0.698213 -0.799609 -0.123253 -0.178809 -0.232940 -0.405036 -0.390278 0.526348 0.193297 0.203913 0.189916 0.201411 0.212244 0.228456 0.190903 0.191930 0.212776 0.212142 0.208854 0.228799 0.260572 0.243913 0.290301 0.281720 0.281086 0.231012 0.230782 0.313212 0.314639 0.00000 -2.00541980e+00 -3.28067247e+00 1.98377399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0973 -8.3386 0.5042 9.7862 -130.5094 -117.7348 -118.7478 -26.0509 -2.7208 6.1307 -8.1787 4.5959 3.5828 -26.0509 -2.7208 6.1307 -56.4096 -174.3856 -28.6841 -15.2341 -38.3616 -11.2059 -1.7387 -40.4445 -4.6895 -8.2083 -3945.2944 -3470.7540 -746.3909 -244.1672 22.7665 -442.6347 47.5469 -5.5951 -20.4535 -1328.0599 -793.3064 -738.6572 -26.7031 -17.4105 -117.6364 0 -1219.4006497 4.682E-9 2.354E-5 -6.0806759,3.4169331,2.6637429,-19.3682056,-2.022865,4.5580382 C01 [X(C13H21N3O2S1)] -2.0054198 -3.2806725 0.1983774 @ -0.000065418 0.000075047 -0.000078067 0.000002969 -0.000016323 -0.000002789 0.000049490 0.000000767 0.000093172 0.000010120 -0.000046570 -0.000022369 0.000054937 0.000015161 0.000003375 -0.000014577 -0.000018687 0.000004154 -0.000006844 0.000023575 -0.000004931 -0.000002267 -0.000005220 -0.000011966 0.000002187 -0.000040589 0.000006684 0.000003944 0.000001593 -0.000001768 -0.000038248 0.000052134 0.000019845 0.000006021 0.000011475 0.000008925 0.000033399 -0.000016103 -0.000014383 -0.000004692 -0.000128586 -0.000036600 0.000005975 0.000027862 0.000015668 -0.000005671 0.000035704 0.000003066 0.000001471 -0.000018435 0.000005953 0.000004248 -0.000006466 -0.000003721 -0.000001651 0.000026926 0.000005601 0.000006540 0.000005411 -0.000006592 0.000004128 0.000006172 0.000003250 -0.000004348 0.000002845 0.000007703 -0.000008349 0.000003623 0.000004964 0.000003886 0.000006911 -0.000002178 -0.000000084 0.000000844 0.000000856 0.000004139 0.000007882 -0.000000812 -0.000002652 0.000003412 0.000009812 -0.000004758 0.000005895 0.000001269 -0.000009187 0.000006412 0.000000868 -0.000014834 -0.000004983 0.000005953 -0.000006485 0.000002591 -0.000006418 0.000000878 -0.000001855 -0.000002495 0.000002968 0.000010253 -0.000006793 0.000008113 0.000008500 -0.000008881 0.000000578 -0.000005967 0.000003405 -0.000000725 -0.000005815 -0.000006818 -0.000000953 -0.000010369 0.000005912 -0.000004398 -0.000005333 -0.000002570 -0.000006665 -0.000006104 0.000006088 -0.000003183 -0.000003591 0.000003627 262.22299999999984 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226990 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H21N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.22299999999984 0 1 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9863.inp" -scrdir="/scratch/" chk=000226990-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 000226990 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 0 0 0 2 2 2 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 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 (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| 0.000204 0.000051 0.097983 0.027178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.059665e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.8006550023 240 552 240 76 76 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 40 40 40 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 0 262.22299999999984 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616755 0.000000 1.631604 2.854674 0.000000 2.760171 3.441791 3.929817 0.000000 1.940869 2.870460 2.772054 1.382969 0.000000 6.056430 6.751642 6.768687 6.349776 6.847839 0.000000 5.951567 6.747410 6.935871 3.480159 4.675255 6.470751 0.000000 5.522455 6.475093 6.435462 3.605685 4.676514 5.031392 1.545087 0.000000 5.124920 5.671292 6.271066 2.422239 3.712566 6.868607 1.557063 2.592785 0.000000 6.819564 7.875744 7.563453 5.099225 6.066544 5.166418 2.578762 1.545499 3.974387 0.000000 4.004930 4.734568 4.972551 1.319669 2.339329 6.956475 2.565305 3.158568 1.514890 4.585514 0.000000 6.928190 8.054024 7.539740 5.777996 6.575272 4.098706 3.956355 2.572752 5.165489 1.544594 5.561348 0.000000 4.716319 5.609117 5.269197 2.494206 2.833134 8.069876 3.281989 4.018182 2.625933 5.186905 1.518622 6.222515 0.000000 1.864402 2.829900 2.853213 3.143576 3.039927 4.192042 5.442817 4.595400 4.990815 5.712619 4.266982 5.533570 5.259915 0.000000 2.826229 3.138135 4.125987 3.441299 3.783972 3.728602 5.341494 4.506362 4.854462 5.651151 4.516690 5.502674 5.784889 1.407615 0.000000 2.820395 4.068815 3.111548 4.006792 3.822117 3.728268 5.747417 4.652108 5.637524 5.458383 4.907382 4.987553 5.682134 1.407315 2.470901 0.000000 4.132987 4.517892 5.253500 4.476740 4.992075 2.446004 5.537268 4.441299 5.390163 5.287395 5.340997 4.862651 6.635214 2.416199 1.404601 2.838576 0.000000 4.130315 5.207257 4.503963 4.924543 5.021912 2.446465 5.929157 4.589077 6.103730 5.081400 5.675032 4.272572 6.546503 2.417872 2.841240 1.405093 2.465289 0.000000 4.666773 5.406689 5.424672 5.133273 5.525129 1.389664 5.826355 4.478001 5.994046 4.979259 5.874845 4.183996 6.988303 2.802382 2.461351 2.460148 1.429154 1.429234 0.000000 6.377649 7.312646 7.158614 3.919423 4.922583 7.193450 1.110078 2.183498 2.197484 2.818340 2.805239 4.249248 2.967389 6.026016 6.137420 6.189366 6.392615 6.442560 6.539695 0.000000 6.889559 7.553898 7.964413 4.390737 5.662268 6.863856 1.109055 2.180293 2.176242 2.801568 3.495368 4.248046 4.223675 6.290724 5.995368 6.634084 6.042260 6.675217 6.383823 1.774507 0.000000 5.353853 6.112919 6.455293 3.636469 4.788287 4.367144 2.179359 1.109769 2.803383 2.182113 3.490597 2.810399 4.646656 4.232489 3.831204 4.458305 3.616270 4.273997 3.848970 3.097331 2.541409 0.000000 4.702365 5.837969 5.453304 3.081190 3.915528 4.861293 2.185268 1.108753 2.839178 2.180385 2.827443 2.787091 3.568107 3.846751 4.065609 3.776801 4.181980 3.902958 4.102187 2.542234 3.098548 1.767677 0.000000 5.931855 6.335140 7.065335 3.182504 4.368771 7.933663 2.184633 3.530585 1.109227 4.755938 2.150755 6.075088 2.844036 5.994845 5.834345 6.700796 6.412965 7.208794 7.080194 2.547894 2.439952 3.778822 3.866418 0.000000 4.938641 5.258002 6.283011 2.476482 3.855461 6.373752 2.188721 2.803580 1.104903 4.242180 2.136474 5.262205 3.521913 4.645527 4.224889 5.458549 4.717666 5.846379 5.517456 3.105965 2.543885 2.558400 3.136081 1.788587 0.000000 7.213916 8.382383 7.791080 5.420927 6.276128 6.055543 2.798511 2.179990 4.265351 1.109548 4.732221 2.182343 5.003490 6.288774 6.422212 5.942148 6.188104 5.689536 5.810155 2.581124 3.107008 3.096400 2.547249 4.929362 4.779636 0.000000 7.642037 8.564059 8.509574 5.754448 6.852170 5.629475 2.814598 2.179922 4.255887 1.109476 5.164777 2.183317 5.836394 6.511809 6.254676 6.373403 5.792696 5.920370 5.601603 3.156700 2.580828 2.530723 3.094671 4.882162 4.429319 1.774456 0.000000 7.987257 9.142111 8.517170 6.848793 7.627756 4.707809 4.777641 3.537634 6.106989 2.205506 6.557821 1.105833 7.111858 6.573715 6.551591 5.924494 5.819596 5.105029 5.026749 4.943996 4.933827 3.823507 3.810214 6.945782 6.250911 2.534046 2.528768 0.000000 6.810103 7.785657 7.565378 5.825628 6.678013 3.228918 4.279100 2.831664 5.311351 2.198357 5.787772 1.106792 6.673535 5.246238 4.979852 4.806008 4.131167 3.920527 3.495107 4.813483 4.481233 2.615940 3.129727 6.261334 5.174290 3.108812 2.554989 1.790956 0.000000 6.342073 7.602674 6.761162 5.508308 6.097378 3.945537 4.271121 2.838215 5.325527 2.196060 5.412907 1.106872 5.962130 4.985974 5.209397 4.236295 4.691395 3.583376 3.842940 4.455351 4.804865 3.178448 2.598633 6.302848 5.487118 2.542877 3.107720 1.790142 1.783310 0.000000 4.649565 5.804222 4.911143 2.894381 2.941675 7.823579 3.615556 4.014805 3.337949 5.002564 2.191289 5.872063 1.110785 5.102635 5.837021 5.261588 6.622365 6.122902 6.758430 3.157861 4.651100 4.765020 3.345608 3.757726 4.209271 4.696022 5.804739 6.712264 6.430215 5.452246 0.000000 4.674138 5.406486 5.133187 2.790513 2.745848 8.809729 4.298539 5.046940 3.391536 6.272708 2.169161 7.262278 1.107750 5.588701 6.177543 6.131023 7.191019 7.151718 7.639765 4.035374 5.188276 5.576932 4.550215 3.436422 4.152604 6.106640 6.919381 8.175027 7.668201 6.947953 1.781610 0.000000 5.786196 6.626591 6.362478 3.388832 3.909812 8.672557 3.112180 4.159002 2.691958 5.157554 2.175851 6.377727 1.101448 6.209467 6.623815 6.588971 7.360663 7.329734 7.694029 2.552691 3.882141 4.895666 3.945040 2.583096 3.742315 4.844950 5.667819 7.172656 6.910450 6.253627 1.783887 1.795087 0.000000 2.413929 3.644128 2.622252 2.101117 1.044442 7.098772 4.854408 4.801352 4.130643 6.042688 2.660549 6.510038 2.655687 3.428655 4.413062 3.847350 5.513787 5.074306 5.805163 4.890710 5.917888 5.111967 3.905004 4.784784 4.485667 6.090979 6.925415 7.502811 6.761131 5.913149 2.396302 2.590249 3.749412 0.000000 2.938482 2.708263 4.452521 3.364316 3.779900 4.625639 5.515527 4.945546 4.762203 6.228067 4.488117 6.277539 5.838233 2.174287 1.093946 3.453583 2.183575 3.934841 3.461188 6.372291 6.093807 4.214200 4.626250 5.615157 3.996016 7.009901 6.727128 7.345498 5.740195 6.088900 6.080030 6.110709 6.660142 4.604067 0.000000 2.927826 4.369743 2.626700 4.336319 3.853916 4.626794 6.205756 5.191599 6.105115 5.932826 5.171092 5.482014 5.671143 2.174247 3.454151 1.095277 3.933247 2.184521 3.461190 6.475482 7.177329 5.198331 4.188904 7.127226 6.090670 6.237138 6.934330 6.353488 5.484549 4.587026 5.087542 6.038995 6.613043 3.612097 4.342990 0.000000 4.994127 5.122428 6.232817 5.092857 5.766846 2.686903 5.840235 4.830180 5.689407 5.620212 5.882876 5.243381 7.275525 3.413223 2.167906 3.934712 1.096146 3.459120 2.190272 6.798578 6.162668 3.846147 4.803755 6.636979 4.869160 6.617362 5.930477 6.140902 4.365212 5.281767 7.380153 7.844956 7.919501 6.385783 2.516656 5.029332 0.000000 4.989512 6.171858 5.086897 5.782876 5.815169 2.688749 6.494310 5.077754 6.854855 5.282881 6.418787 4.246292 7.137976 3.414871 3.937318 2.169142 3.459476 1.096146 2.191023 6.890427 7.235962 4.905169 4.376683 7.959809 6.701302 5.780968 6.159422 4.897083 4.015356 3.424856 6.578434 7.786237 7.875601 5.707154 5.030867 2.518136 4.366725 0.000000 6.636620 7.146865 7.502660 6.781284 7.402685 1.016134 6.732022 5.368677 7.108348 5.495439 7.367949 4.518883 8.583620 4.793767 4.056104 4.555890 2.659623 3.372274 2.101210 7.549287 6.982343 4.560720 5.380742 8.123661 6.497636 6.475830 5.775310 5.075923 3.506239 4.588626 8.444195 9.329969 9.136517 7.758028 4.785923 5.521421 2.466446 3.701879 0.000000 6.636138 7.473715 7.151859 6.989914 7.412238 1.016136 6.947903 5.439219 7.492209 5.336560 7.531844 4.054786 8.524184 4.794994 4.557256 4.057230 3.372273 2.660596 2.101499 7.562600 7.361527 4.931215 5.215816 8.569189 7.105244 6.124498 5.845788 4.478369 3.309992 3.798952 8.162319 9.299122 9.105923 7.537717 5.521370 4.788647 3.700513 2.468971 1.742744 0.000000 C13H21N3O2S 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 0 262.22299999999984 AuxInfo=1/0/N:12,13,10,8,7,9,17,18,15,16,11,19,14,6,4,5,2,3,1/E:(7,8)(9,10)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1,18.1/rA:40SO1O1N2NNCCCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;s1s4;;;s7;s7;s8;s4s9;s10;s11;s1;s14;s14;s15;s16;s6s17s18;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s5;s15;s16;s17;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3309900 0.2876333 0.1803753 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= 12880 NPrTT= 64007 LenC2= 11563 LenP2D= 36019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.20D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 229 229 229 229 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1218.66438932705 -1218.19761392928 0.466775397762 -1218.78810452392 -0.590490594639 -1218.93069404661 -0.142589522690 -1219.28529534708 -0.354601300467 -1219.32822131422 -0.042925967140 -1219.38912192842 -0.060900614204 -1219.39791707218 -0.008795143756 -1219.40014626559 -0.002229193405 -1219.40039348711 -0.000247221528 -1219.40040711677 -0.000013629658 -1219.40041090755 -0.000003790777 -1219.40067833165 -0.000267424100 -1219.40067768305 0.000000648601 -1219.40067859640 -0.000000913349 -1219.40067876105 -0.000000164653 -1219.40067890062 -0.000000139567 -1219.40067890907 -0.000000008457 -1219.40067890974 -0.000000000663 -1219.40067890994 -0.000000000208 -1219.40067890992 0.000000000020 -1219.40067891 21 1.214250591356e+03 -6.108406280177e+03 2.049954354909e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208023. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.80D+02 1.16D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.36D+02 4.05D+00. 120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.05D+00 2.10D-01. 120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.13D-04 2.11D-03. 69 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 7.55D-08 3.05D-05. 7 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.04D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.78D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.564 -19.344 219.308 7.837 0.317 169.363 426.430 -39.400 374.654 20.323 3.057 401.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3612.600S Mon Jan 8 14:06:00 2018 -88.28665 -18.75785 -18.75698 -14.04996 -14.03324 -14.03250 -9.97791 -9.94804 -9.94657 -9.93296 -9.93092 -9.92451 -9.92320 -9.90747 -9.90185 -9.89874 -9.89364 -9.88874 -9.88549 -7.87811 -5.89807 -5.89581 -5.89555 -0.96815 -0.91918 -0.87352 -0.86662 -0.79152 -0.76426 -0.72258 -0.70121 -0.70050 -0.68093 -0.66117 -0.62567 -0.61256 -0.58256 -0.55968 -0.54789 -0.52585 -0.51118 -0.50054 -0.49692 -0.47081 -0.45103 -0.43378 -0.41837 -0.41742 -0.41304 -0.40324 -0.39805 -0.39012 -0.38808 -0.38123 -0.36804 -0.36539 -0.36326 -0.35983 -0.35403 -0.33123 -0.32671 -0.32600 -0.31465 -0.30239 -0.29610 -0.28742 -0.28097 -0.27909 -0.25571 -0.24776 -0.24035 -0.23551 -0.23143 -0.22330 -0.20126 -0.19446 -0.08896 -0.06289 -0.05674 -0.03639 -0.01177 0.01383 0.03040 0.03914 0.05667 0.07631 0.08051 0.08516 0.08943 0.09603 0.09994 0.11169 0.11969 0.12005 0.13120 0.13797 0.14053 0.14172 0.14930 0.15330 0.15535 0.15883 0.16269 0.16398 0.17068 0.17370 0.18639 0.19006 0.19558 0.19810 0.21223 0.21668 0.22735 0.23498 0.23894 0.24661 0.25785 0.26481 0.27081 0.27730 0.28310 0.29303 0.29949 0.30854 0.31921 0.32370 0.32657 0.33018 0.33885 0.34090 0.34922 0.35982 0.36827 0.37453 0.37944 0.38287 0.38694 0.39355 0.39819 0.41247 0.41901 0.42223 0.42687 0.43172 0.44715 0.45331 0.45924 0.47468 0.47798 0.47998 0.49236 0.49709 0.50635 0.51653 0.52222 0.52984 0.53618 0.55417 0.58609 0.59745 0.60789 0.61664 0.64191 0.64497 0.65089 0.65548 0.66984 0.69901 0.70590 0.72600 0.73201 0.76439 0.77421 0.78345 0.79677 0.82219 0.84500 0.85593 0.87719 0.88143 0.88989 0.90865 0.91888 0.93488 0.94999 0.95968 0.96517 0.98639 0.99414 1.00658 1.02653 1.03028 1.03366 1.04740 1.07115 1.07869 1.08883 1.09537 1.10494 1.12732 1.13928 1.15587 1.16464 1.18587 1.20462 1.22329 1.25600 1.27445 1.31125 1.32949 1.38205 1.40696 1.43440 1.45309 1.45787 1.50411 1.56220 5.08956 5.09875 5.13157 7.39110 22.26598 22.43411 22.51777 22.52837 22.55977 22.59795 22.60988 22.61908 22.64707 22.66812 22.67616 22.69005 22.75685 31.41452 31.47798 31.51355 41.44083 41.45503 191.63174 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 S O O N N N 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 H 0.989302 -0.508307 -0.553693 -0.008427 -0.466110 -0.693855 -0.369878 -0.330074 -0.502802 -0.345962 0.169814 -0.698210 -0.799569 -0.123579 -0.178883 -0.232900 -0.405045 -0.390325 0.526507 0.193350 0.203949 0.189864 0.201398 0.212226 0.228436 0.190902 0.191931 0.212777 0.212127 0.208854 0.228805 0.260568 0.243914 0.290327 0.281750 0.281133 0.231028 0.230800 0.313215 0.314644 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 O O N N N C C C C C C C C C C C C C 0.989302 -0.508307 -0.553693 -0.008427 -0.175783 -0.065996 0.027421 0.061188 -0.062141 0.036871 0.169814 -0.064452 -0.066283 -0.123579 0.102868 0.048232 -0.174017 -0.159526 0.526507 0.00000 3.78063521e+00 -6.79624200e-01 -2.63299337e-01 2.21564090e+02 -1.93441125e+01 2.19307709e+02 7.83714259e+00 3.16792115e-01 1.69362530e+02 -6.4242 -5.2595 -0.0008 -0.0005 0.0010 5.6671 17.1338 35.9173 38.7475 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8012 35.9054 38.5525 39.9165 52.3618 59.5983 77.8007 97.2659 110.1541 130.2322 138.3981 149.9424 152.3974 189.8058 214.9188 224.3691 231.7756 242.4611 278.8110 304.6421 328.7719 354.8652 377.9577 389.2000 400.6474 412.2131 414.1254 417.1740 432.4187 446.1161 468.3070 517.7593 524.8449 576.2856 601.4675 622.5943 699.5300 716.9490 726.6304 782.7433 802.6435 814.7948 816.1794 819.2967 832.6254 841.3032 909.3415 914.9400 945.7746 951.7387 963.3919 971.6944 981.9889 984.8415 1015.4213 1022.1821 1025.6126 1047.5419 1050.5782 1080.0540 1105.1282 1123.2072 1129.6674 1182.6839 1197.3530 1212.0556 1259.3731 1273.8998 1279.2417 1284.9124 1288.4645 1299.2561 1320.0051 1323.6312 1337.5741 1358.1649 1387.2674 1388.9962 1399.6608 1433.6106 1452.2236 1460.1252 1463.4611 1467.2986 1470.8575 1475.8824 1478.6988 1487.0779 1488.5594 1585.1104 1588.7297 1613.2018 1648.1511 2953.0797 2958.9400 2959.6957 2967.9825 2970.3099 2976.1193 2996.7519 3011.1150 3028.4513 3036.7906 3061.3200 3064.3157 3067.9636 3102.3179 3131.2903 3134.0868 3156.6759 3171.4922 3242.0696 3561.5094 3700.4709 4.5266 5.2965 3.5422 4.1296 1.5927 3.0697 4.8420 4.9772 2.2512 4.6481 1.5765 3.2654 3.3143 3.0471 3.6810 3.4266 1.8489 2.1872 6.3561 4.7508 5.1491 3.3752 3.4126 2.3855 3.0697 2.8051 1.0560 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