Gaussian 09 GINC-KIMIK2077 CBGUSER 000217037 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.2189999999998 0 1 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10690.inp" -scrdir="/scratch/" chk=000217037.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 000217037 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 7 14 8 9 12 10 11 13 12 16 18 32 10 20 21 11 22 23 24 25 26 27 14 28 29 30 15 17 31 17 34 33 19 35 36 37 38 39 1.454 1.4546 1.7148 1.7299 1.5052 1.5067 1.4389 1.5002 1.5004 1.4927 1.3761 1.3527 1.4854 1.0322 1.5407 1.1106 1.1141 1.539 1.1123 1.12 1.112 1.1111 1.1118 1.1124 1.4096 1.0997 1.1022 1.1025 1.403 1.3928 1.1006 1.4071 1.0987 1.0869 1.5282 1.1145 1.1177 1.1015 1.0947 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 7 8 8 9 10 10 11 12 1 1 18 4 4 4 10 10 20 4 4 4 11 11 22 5 5 5 8 8 24 5 5 5 9 9 26 4 4 6 5 5 5 28 28 29 1 1 12 14 14 17 6 6 17 15 15 16 7 7 7 19 19 35 18 18 18 37 37 38 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 7 14 7 14 14 9 12 12 11 13 13 16 18 32 32 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 14 14 28 29 30 29 30 30 12 15 15 17 31 31 17 34 34 16 33 33 19 35 36 35 36 36 37 38 39 38 39 39 117.2293 107.4477 108.2403 109.4159 109.9452 103.6851 109.7449 114.4083 113.8571 109.8739 110.4872 110.4965 118.826 115.8378 116.5493 111.9396 108.4406 108.9638 112.0294 110.0948 110.221 107.0774 108.6278 111.2882 109.8586 110.1526 109.1146 107.7747 109.4255 108.0966 113.1386 108.8369 110.0539 107.168 109.6063 113.384 108.2016 109.8161 108.7468 106.9494 118.4217 119.8394 121.5366 115.1741 108.9768 108.8674 108.4193 108.3115 106.7717 123.9541 117.51 118.4771 120.1659 119.6646 120.1667 122.6437 115.9551 121.3998 118.3292 121.0581 120.6111 113.431 107.5957 108.7396 110.2535 110.4343 106.0838 111.8794 112.2128 111.1359 106.889 106.9098 107.5213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 3 3 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 16 16 12 12 1 1 1 32 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 6 6 1 1 12 12 14 14 31 31 6 6 34 34 7 7 7 35 35 35 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 32 18 32 18 32 12 15 12 15 12 15 10 20 21 10 20 21 11 22 23 11 22 23 6 14 6 14 8 24 25 8 24 25 9 26 27 9 26 27 28 29 30 28 29 30 4 14 17 34 19 35 36 19 35 36 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 1 15 1 15 17 31 17 31 16 33 16 33 15 33 15 33 37 38 39 37 38 39 37 38 39 49.2737 -175.8149 -78.9928 55.9187 163.7436 -61.3449 171.2399 -5.9206 -59.5552 123.2843 57.3381 -119.8224 -61.3949 178.7681 60.4732 169.2014 49.3644 -68.9305 61.1185 -60.3166 -179.5964 -169.1787 69.3862 -49.8936 23.205 -151.7075 -104.1201 80.9673 -60.0993 -178.4862 63.0015 177.7247 59.3377 -59.1746 59.8158 -63.2838 178.2575 -178.0136 58.8868 -59.5719 60.9401 -61.1208 -177.2238 -60.8697 177.0695 60.9664 -175.9636 -1.1415 -0.2078 -179.7834 77.1309 -160.6441 -46.1563 -59.792 62.433 176.9208 60.4316 178.3567 -64.4794 179.559 -62.5159 54.6481 -62.5368 55.3883 172.5523 -59.8075 65.3758 -177.9105 62.321 -172.4957 -55.782 -179.5575 -54.3742 62.3396 -0.9152 176.2197 -175.6652 1.4697 176.8635 -2.5334 -0.4571 -179.854 -0.8075 179.6457 178.5863 -0.9605 1.1791 -179.272 -179.268 0.2809 -55.2535 64.889 -174.6793 -175.9901 -55.8477 64.5841 67.0986 -172.7589 -52.3272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 234 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11427 LenP2D= 36122. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.08D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00391 0.00452 0.00466 0.00471 0.00489 0.00646 0.00719 0.00832 0.01289 0.01371 0.01776 0.01857 0.01885 0.02059 0.02110 0.02158 0.02179 0.02417 0.02541 0.03165 0.03713 0.03884 0.04266 0.04566 0.04899 0.05194 0.05325 0.05543 0.05601 0.05663 0.06045 0.06160 0.06858 0.07294 0.07602 0.08706 0.08765 0.08879 0.08939 0.08991 0.09564 0.09711 0.10239 0.10339 0.11290 0.11867 0.12652 0.13173 0.14559 0.14945 0.15864 0.15966 0.15981 0.15987 0.16001 0.16002 0.16017 0.16031 0.16114 0.16431 0.17152 0.18530 0.19901 0.21301 0.21905 0.22250 0.22861 0.23423 0.24523 0.25601 0.26396 0.27346 0.27972 0.28582 0.29682 0.30338 0.30372 0.31372 0.31846 0.32106 0.32170 0.32272 0.32347 0.32363 0.32396 0.32414 0.32490 0.32501 0.32750 0.33349 0.33429 0.33460 0.33531 0.33600 0.33653 0.33833 0.34042 0.34273 0.34517 0.35197 0.37647 0.40376 0.43259 0.43391 0.45146 0.45837 0.49212 0.53094 0.58037 0.60863 0.93793 RFO step: Lambda=-4.71985364D-07. 1 2 3 0.00160015 0.00000156 0.00000000 0.00000127 0.00000080 0.00000080 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 A71 A72 A73 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 3.07435 3.09895 3.51502 3.62334 2.81459 2.83467 2.66015 2.79531 2.79700 2.78696 2.59441 2.57153 2.81586 1.96816 2.90588 2.08177 2.09573 2.89891 2.09970 2.08101 2.08997 2.12313 2.12159 2.08872 2.69704 2.11638 2.08747 2.08717 2.64392 2.67488 2.07106 2.66727 2.07111 2.06533 2.91793 2.09295 2.08893 2.08604 2.09135 2.08882 2.03586 1.84706 1.87650 1.99848 1.97338 1.69817 1.93620 2.04064 2.07744 1.93459 1.96752 1.96667 2.09154 1.97674 1.83617 2.00452 1.90244 1.90140 1.92900 1.93239 1.91767 1.88097 1.91564 1.89546 1.92466 1.90590 1.90917 1.91287 1.93803 1.89896 1.94765 1.90034 1.89919 1.87819 1.93478 1.95080 1.90192 1.89934 1.90037 1.87511 2.05829 2.15745 2.06602 1.97737 1.91464 1.91367 1.88577 1.88441 1.88556 2.16011 1.98175 2.12963 2.06526 2.08374 2.13225 2.15963 2.01467 2.10888 2.04927 2.11808 2.11454 2.02300 1.83035 1.86319 1.93776 1.93822 1.86129 1.93321 1.94128 1.92368 1.88811 1.89272 1.88327 1.01467 -3.06561 -1.25263 0.95028 2.94484 -1.13544 2.81577 -0.16467 -1.19488 2.10786 0.90996 -2.07048 -1.01805 -3.12841 1.09123 2.80453 0.69418 -1.36937 1.01296 -1.06947 3.11743 -2.82573 1.37503 -0.72126 0.28539 -2.79801 -2.11864 1.08114 -1.00861 -3.09983 1.11360 3.05166 0.96044 -1.10931 0.99365 -1.12865 3.08479 -3.06616 1.09473 -0.97502 1.10447 -1.00434 -3.07235 -1.10137 3.07301 1.00500 3.13256 -0.06411 -0.02043 3.12166 1.31866 -2.82129 -0.85049 -0.79160 1.35165 -2.96074 1.01322 3.10362 -1.13710 3.10450 -1.08828 0.95418 -1.10299 0.98742 3.02988 -0.98856 1.16366 -3.08064 1.08744 -3.04352 -1.00463 -3.10239 -0.95016 1.08872 0.20304 -3.11293 -2.88012 0.08710 2.95972 -0.11671 -0.02389 -3.10032 -0.05803 3.13772 3.01649 -0.07095 0.08330 -3.11233 -3.05881 0.02875 -1.06094 1.03952 3.12758 3.13661 -1.04611 1.04194 1.06886 -3.11386 -1.02580 0.00030 -0.00007 -0.00002 -0.00003 -0.00001 0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00004 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00015 -0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00004 -0.00011 0.00014 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00006 -0.00007 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00009 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00017 0.00011 0.00007 -0.00006 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00007 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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0.00022 0.00019 0.00015 0.00084 0.00045 0.00055 0.00015 -0.00020 -0.00035 0.00018 0.00004 -0.00067 -0.00049 -0.00052 -0.00034 0.00092 0.00073 -0.00004 -0.00022 -0.00090 -0.00091 -0.00099 -0.00079 -0.00079 -0.00088 -0.00097 -0.00097 -0.00105 0.00038 -0.00003 0.00055 0.00024 0.00003 0.00011 0.00003 -0.00016 -0.00021 -0.00011 0.00006 0.00006 -0.00007 0.00004 0.00005 0.00001 -0.00003 0.00010 -0.00002 0.00002 0.00003 -0.00007 0.00000 0.00004 -0.00036 -0.00008 0.00004 0.00002 -0.00010 0.00007 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 -0.00002 0.00036 -0.00013 0.00018 -0.00016 -0.00062 0.00038 0.00000 -0.00052 -0.00043 0.00013 0.00010 0.00022 -0.00019 -0.00069 -0.00052 -0.00073 -0.00005 -0.00005 0.00000 0.00004 0.00000 0.00005 -0.00008 0.00004 -0.00014 0.00003 0.00004 0.00011 -0.00004 0.00000 0.00013 0.00004 -0.00006 -0.00007 -0.00001 0.00005 0.00004 -0.00004 0.00012 -0.00016 0.00020 -0.00019 -0.00004 0.00008 -0.00001 -0.00003 -0.00001 0.00002 -0.00007 -0.00066 0.00025 0.00039 -0.00032 0.00024 0.00009 0.00009 -0.00011 0.00002 0.00003 -0.00001 -0.00003 0.00001 0.00015 0.00016 -0.00020 -0.00012 0.00003 0.00020 0.00008 -0.00006 -0.00023 -0.00008 0.00009 -0.00207 -0.00382 -0.00233 -0.00408 -0.00177 -0.00352 -0.00017 -0.00010 -0.00001 0.00006 -0.00022 -0.00015 -0.00005 -0.00004 -0.00008 0.00130 0.00131 0.00128 0.00001 0.00000 -0.00007 -0.00141 -0.00142 -0.00149 -0.00051 0.00012 0.00079 0.00142 -0.00005 -0.00007 -0.00006 -0.00053 -0.00055 -0.00054 0.00004 0.00006 0.00020 0.00045 0.00048 0.00062 0.00009 0.00005 0.00015 -0.00035 -0.00038 -0.00028 0.00072 0.00012 -0.00049 0.00060 -0.00031 -0.00045 -0.00028 0.00151 0.00137 0.00154 0.00000 0.00000 -0.00010 -0.00007 -0.00007 -0.00017 0.00003 0.00003 -0.00007 0.00005 0.00007 -0.00007 0.00006 0.00009 -0.00005 0.00024 0.00027 0.00013 -0.00036 -0.00045 0.00027 0.00018 -0.00025 -0.00043 -0.00008 -0.00026 -0.00028 0.00000 -0.00009 0.00019 0.00058 0.00030 -0.00057 -0.00085 -0.00111 -0.00122 -0.00109 -0.00115 -0.00126 -0.00114 -0.00098 -0.00109 -0.00096 3.07473 3.09892 3.51557 3.62359 2.81462 2.83478 2.66017 2.79515 2.79679 2.78684 2.59448 2.57159 2.81579 1.96820 2.90592 2.08178 2.09571 2.89901 2.09968 2.08103 2.09000 2.12306 2.12159 2.08876 2.69668 2.11630 2.08751 2.08719 2.64381 2.67495 2.07103 2.66729 2.07111 2.06534 2.91793 2.09297 2.08893 2.08609 2.09138 2.08879 2.03623 1.84694 1.87668 1.99832 1.97276 1.69855 1.93620 2.04012 2.07701 1.93471 1.96762 1.96689 2.09136 1.97605 1.83565 2.00380 1.90239 1.90135 1.92900 1.93243 1.91768 1.88103 1.91556 1.89549 1.92451 1.90594 1.90921 1.91298 1.93799 1.89896 1.94778 1.90038 1.89913 1.87812 1.93476 1.95084 1.90196 1.89930 1.90048 1.87496 2.05849 2.15727 2.06598 1.97745 1.91463 1.91364 1.88576 1.88443 1.88549 2.15946 1.98200 2.13002 2.06495 2.08398 2.13234 2.15973 2.01456 2.10890 2.04930 2.11807 2.11451 2.02300 1.83050 1.86335 1.93756 1.93810 1.86132 1.93341 1.94135 1.92362 1.88788 1.89263 1.88336 1.01260 -3.06943 -1.25495 0.94619 2.94307 -1.13897 2.81560 -0.16477 -1.19489 2.10792 0.90974 -2.07063 -1.01810 -3.12845 1.09116 2.80584 0.69549 -1.36809 1.01297 -1.06947 3.11735 -2.82714 1.37360 -0.72276 0.28489 -2.79788 -2.11785 1.08256 -1.00866 -3.09991 1.11354 3.05113 0.95989 -1.10985 0.99369 -1.12858 3.08500 -3.06571 1.09521 -0.97440 1.10456 -1.00429 -3.07220 -1.10172 3.07263 1.00472 3.13327 -0.06400 -0.02092 3.12226 1.31835 -2.82174 -0.85077 -0.79008 1.35302 -2.95920 1.01322 3.10362 -1.13720 3.10443 -1.08835 0.95402 -1.10296 0.98744 3.02981 -0.98852 1.16373 -3.08071 1.08751 -3.04343 -1.00468 -3.10215 -0.94990 1.08885 0.20268 -3.11338 -2.87985 0.08727 2.95947 -0.11714 -0.02397 -3.10058 -0.05831 3.13772 3.01640 -0.07076 0.08388 -3.11203 -3.05938 0.02790 -1.06205 1.03831 3.12649 3.13545 -1.04738 1.04081 1.06788 -3.11495 -1.02677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000036 0.008749 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.215886e-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 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 15 15 16 16 17 18 18 18 19 19 19 2 3 7 14 8 9 12 10 11 13 12 16 18 32 10 20 21 11 22 23 24 25 26 27 14 28 29 30 15 17 31 17 34 33 19 35 36 37 38 39 1.6269 1.6399 1.8601 1.9174 1.4894 1.5 1.4077 1.4792 1.4801 1.4748 1.3729 1.3608 1.4901 1.0415 1.5377 1.1016 1.109 1.534 1.1111 1.1012 1.106 1.1235 1.1227 1.1053 1.4272 1.1199 1.1046 1.1045 1.3991 1.4155 1.096 1.4115 1.096 1.0929 1.5441 1.1075 1.1054 1.1039 1.1067 1.1054 -DE/DX = 0.0003|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 7 8 8 9 10 10 11 12 1 1 18 4 4 4 10 10 20 4 4 4 11 11 22 5 5 5 8 8 24 5 5 5 9 9 26 4 4 6 5 5 5 28 28 29 1 1 12 14 14 17 6 6 17 15 15 16 7 7 7 19 19 35 18 18 18 37 37 38 1 1 1 1 1 1 4 4 4 5 5 5 6 7 7 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 7 14 7 14 14 9 12 12 11 13 13 16 18 32 32 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 14 14 28 29 30 29 30 30 12 15 15 17 31 31 17 34 34 16 33 33 19 35 36 35 36 36 37 38 39 38 39 39 116.6464 105.829 107.5154 114.5044 113.0662 97.2978 110.936 116.9198 119.0286 110.8437 112.7306 112.682 119.8366 113.2588 105.205 114.8508 109.0017 108.9422 110.5236 110.7176 109.8747 107.7719 109.758 108.6017 110.2746 109.2003 109.3871 109.5994 111.0409 108.8026 111.5923 108.8814 108.8158 107.6124 110.8545 111.7724 108.972 108.8239 108.8829 107.4361 117.9315 123.613 118.3743 113.2948 109.7007 109.645 108.0469 107.9687 108.0345 123.7655 113.5458 122.019 118.3309 119.3898 122.1691 123.7379 115.4321 120.83 117.4145 121.3569 121.1542 115.9091 104.8712 106.7529 111.0255 111.0517 106.6442 110.7645 111.2269 110.2188 108.1807 108.4446 107.9036 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 2 2 3 3 14 14 2 2 3 3 7 7 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 10 11 11 11 16 16 12 12 1 1 1 32 32 32 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 6 6 1 1 12 12 14 14 31 31 6 6 34 34 7 7 7 35 35 35 36 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 7 7 7 7 7 7 14 14 14 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 12 12 16 16 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 18 32 18 32 18 32 12 15 12 15 12 15 10 20 21 10 20 21 11 22 23 11 22 23 6 14 6 14 8 24 25 8 24 25 9 26 27 9 26 27 28 29 30 28 29 30 4 14 17 34 19 35 36 19 35 36 5 24 25 5 24 25 5 24 25 5 26 27 5 26 27 5 26 27 1 15 1 15 17 31 17 31 16 33 16 33 15 33 15 33 37 38 39 37 38 39 37 38 58.1364 -175.6467 -71.7702 54.4468 168.7269 -65.0562 161.3317 -9.4348 -68.4617 120.7717 52.137 -118.6296 -58.3301 -179.2444 62.523 160.688 39.7737 -78.4589 58.0382 -61.276 178.6154 -161.9027 78.7831 -41.3254 16.3518 -160.314 -121.3894 61.9448 -57.789 -177.6073 63.8048 174.8473 55.029 -63.5589 56.9317 -64.6667 176.7455 -175.678 62.7236 -55.8643 63.2815 -57.5443 -176.0326 -63.1038 176.0705 57.5822 179.4822 -3.6735 -1.1704 178.8579 75.5534 -161.6478 -48.7293 -45.3551 77.4437 -169.6378 58.0532 177.8245 -65.1509 177.8748 -62.3538 54.6707 -63.1964 56.5749 173.5994 -56.6406 66.6729 -176.5076 62.3059 -174.3807 -57.5612 -177.7538 -54.4403 62.3792 11.6331 -178.3577 -165.0189 4.9903 169.5796 -6.687 -1.3688 -177.6354 -3.3247 179.7781 172.8323 -4.0649 4.7728 -178.3233 -175.2569 1.647 -60.7876 59.5602 179.1971 179.7143 -59.9379 59.699 61.241 -178.4112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.2189999999998 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454045 0.000000 1.454618 2.483080 0.000000 3.097422 4.486464 3.196164 0.000000 5.433430 6.882094 4.953512 2.894099 0.000000 4.046320 5.002812 4.584204 2.418436 4.912304 0.000000 1.714752 2.559257 2.591258 3.095370 5.040323 4.496489 0.000000 4.505469 5.853775 4.664396 1.505177 2.482285 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5.591276 5.524389 5.230037 6.621542 4.852339 5.674708 6.850354 6.681448 1.107544 2.199557 5.618074 6.797456 6.719453 5.471725 6.409415 4.637400 4.560891 6.313627 5.943319 7.335546 7.298515 5.740040 2.547988 7.483312 7.743787 0.000000 2.849991 2.677279 3.726571 5.299323 6.815161 6.337367 2.095679 6.356814 5.696190 6.488240 5.868602 5.224108 7.466917 4.401826 5.015993 6.743508 6.237579 1.105414 2.198279 6.382885 7.340376 6.759166 5.206328 7.450342 5.718197 4.962629 6.504857 6.910077 8.321518 7.976887 4.781893 3.004666 6.938437 7.736629 1.774805 0.000000 3.126232 3.784824 2.727595 4.982907 5.607555 6.767612 2.863857 6.070114 4.707685 5.835843 4.439386 5.426725 6.009274 4.879698 5.906131 7.506273 7.201993 2.193490 1.103885 6.512307 6.939271 5.751556 4.135788 6.861477 5.219404 3.459740 4.726121 5.454133 7.022535 6.228257 5.856342 3.088903 8.077590 8.562076 3.116144 2.558465 0.000000 3.957549 4.898783 3.849704 4.709320 4.768567 6.693414 2.863255 5.411520 4.649643 4.829825 3.990123 5.454255 4.924866 5.312625 6.497350 7.623533 7.611595 2.201464 1.106697 5.778980 6.379298 5.726494 4.489248 5.722371 4.013615 2.869548 4.475427 4.162226 5.824214 5.337924 6.683597 2.663993 8.571874 8.588928 2.559338 3.120980 1.790446 0.000000 4.416712 4.779983 4.434482 6.115217 6.530937 7.831883 3.506349 6.975386 6.099284 6.547790 5.636525 6.582005 6.691883 6.094495 7.047358 8.556877 8.283578 2.187647 1.105354 7.235904 7.965573 7.189295 5.709979 7.447021 5.691390 4.536913 6.030930 5.893051 7.593857 7.037701 6.961548 3.810280 9.121364 9.560693 2.541882 2.535331 1.792337 1.788492 0.000000 0.4061622 0.3002086 0.2009202 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= 232 232 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 62586 LenC2= 11375 LenP2D= 35804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1234.76213490851 -1234.68881568672 0.073319221796 -1235.15341609793 -0.464600411210 -1235.23596262120 -0.082546523273 -1235.34722973472 -0.111267113517 -1235.35252510633 -0.005295371616 -1235.35311321156 -0.000588105230 -1235.35335710894 -0.000243897373 -1235.35336532259 -0.000008213653 -1235.35336666923 -0.000001346646 -1235.35335417718 0.000012492050 -1235.35335583693 -0.000001659744 -1235.35335510209 0.000000734843 -1235.35335601142 -0.000000909329 -1235.35335602069 -0.000000009271 -1235.35335602150 -0.000000000811 -1235.35335602167 -0.000000000169 -1235.35335602159 0.000000000075 -1235.35335602 18 1.231666578769e+03 -6.400679159145e+03 2.181787941219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -5.83220855e-01 -2.06819193e-01 1.15290207e+00 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 16 8 8 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 1 1 1 1 -0.047782830 -0.019328047 0.108519035 0.172310534 0.017058543 -0.026416090 -0.107828214 0.047947597 -0.138091123 -0.002439493 -0.015526041 -0.001339234 0.006433071 0.016768728 0.005990634 -0.005485575 0.009892249 0.000391932 -0.002977651 0.026338287 0.043772694 0.001907582 0.000656789 0.004323978 0.003768147 0.010191533 -0.012049136 -0.008556303 -0.011243825 -0.006115473 -0.008420323 -0.011897559 -0.004913480 -0.015572519 0.001618325 0.010439600 -0.006835402 -0.015410841 -0.005262766 -0.005249610 -0.060824383 0.017368425 0.014233492 0.009858263 -0.008631111 -0.000539866 -0.004727670 0.000947798 -0.000690189 -0.011390307 0.001784059 0.014156430 0.001031270 0.004708181 -0.001313067 0.004642919 -0.009006654 -0.000616298 0.001133796 -0.004095300 0.002202879 0.004129638 -0.001363576 -0.000859950 -0.000320412 0.005004003 -0.006986331 -0.002237393 0.010356064 0.001982807 0.000431894 -0.002540464 0.003399870 0.004936836 -0.000885959 0.002484950 0.002297029 0.003649255 0.001253390 -0.001207725 0.003314219 0.007076114 0.007783549 0.002890945 -0.000627727 -0.000243052 0.002381284 0.000043715 0.000967920 -0.001886883 -0.003510899 0.001377791 0.001965903 0.000982308 -0.011174924 -0.007622875 0.003325576 -0.002777504 0.000119178 0.000701253 0.001621866 -0.000111653 -0.000082805 -0.004048489 -0.004178394 -0.007540643 -0.002007307 0.001810214 0.001268213 -0.002350994 -0.001244021 -0.007014106 0.000058370 0.004125000 0.003399469 0.005973283 0.001891796 0.172310534 0.027529039 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.42699324875 -1235.42704326966 -0.000050020913 -1235.42703273044 0.000010539228 -1235.42704410358 -0.000011373146 -1235.42704442676 -0.000000323176 -1235.42704449404 -0.000000067279 -1235.42704450940 -0.000000015362 -1235.42704451085 -0.000000001447 -1235.42704451085 -0.000000000004 -1235.42704451083 0.000000000018 -1235.42704451 10 1.230346874342e+03 -6.317166406683e+03 2.141070593199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299692 -18.764216 -18.761745 -14.034683 -14.033102 -14.018346 -13.998635 -10.003018 -9.965318 -9.958673 -9.946212 -9.941399 -9.931915 -9.931742 -9.930613 -9.930142 -9.927541 -9.918202 -9.891739 -7.890436 -5.909941 -5.909016 -5.907647 -0.973317 -0.912358 -0.874331 -0.866405 -0.836521 -0.833792 -0.762809 -0.723252 -0.703759 -0.685952 -0.665576 -0.633899 -0.607353 -0.597531 -0.572668 -0.569193 -0.558561 -0.519985 -0.496380 -0.481946 -0.467552 -0.452545 -0.440549 -0.424852 -0.423479 -0.422575 -0.417562 -0.409049 -0.401802 -0.396743 -0.389063 -0.379521 -0.375843 -0.371928 -0.365873 -0.362340 -0.342860 -0.335701 -0.334082 -0.320031 -0.316856 -0.313830 -0.308795 -0.283264 -0.274109 -0.260341 -0.255217 -0.243300 -0.232997 -0.225638 -0.217010 -0.201466 -0.173393 -0.092258 -0.081624 -0.068653 -0.036811 -0.011287 0.016091 0.046895 0.066360 0.073441 0.075181 0.089922 0.099259 0.105592 0.109403 0.111849 0.116328 0.121880 0.126348 0.129294 0.133246 0.138016 0.143297 0.147663 0.159290 0.162579 0.166556 0.176258 0.177252 0.181473 0.184808 0.189091 0.190120 0.200125 0.207548 0.211161 0.218753 0.223373 0.227591 0.231260 0.238910 0.247664 0.257339 0.263350 0.270087 0.276737 0.277995 0.284704 0.292515 0.305554 0.308193 0.314274 0.325720 0.332822 0.339626 0.339934 0.346965 0.348269 0.357192 0.361378 0.370840 0.373816 0.377426 0.385355 0.389575 0.401716 0.405507 0.412595 0.426693 0.445382 0.464470 0.473645 0.490108 0.500491 0.511692 0.522440 0.535965 0.545657 0.554878 0.565181 0.581202 0.590165 0.610544 0.621279 0.638580 0.646313 0.664339 0.671848 0.705282 0.730955 0.752597 0.762126 0.770294 0.773149 0.795189 0.813185 0.819030 0.824181 0.842224 0.870817 0.878493 0.889505 0.899424 0.909829 0.921530 0.927568 0.932493 0.951751 0.961464 0.969652 0.983804 1.011610 1.015759 1.039794 1.047337 1.069405 1.083971 1.084669 1.097053 1.106493 1.126453 1.128702 1.140367 1.144117 1.181719 1.186559 1.207926 1.210125 1.222967 1.259011 1.276934 1.294750 1.347997 1.359957 1.434804 1.472879 1.520985 1.532456 1.576923 1.599175 5.089197 5.122770 5.174474 7.384847 22.309217 22.474775 22.497184 22.508917 22.556617 22.570764 22.586973 22.621015 22.625294 22.635228 22.671898 22.719870 31.436857 31.498509 31.519799 31.580475 41.432260 41.456006 191.627966 121.098259 29.118759 29.118932 22.046990 22.047361 22.045266 22.049501 15.955788 15.952677 15.955650 15.954506 15.959363 15.957328 15.955053 15.956686 15.957555 15.957474 15.957592 15.957192 18.407724 17.471117 17.474833 17.476974 2.548652 1.807762 2.823333 1.768134 1.884522 1.943566 1.782588 1.715965 1.471367 1.737025 1.590500 2.099848 1.577828 1.604509 1.629590 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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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74107 1.22732 0.97845 1.00461 1.14127 0.62615 1.79675 1.79774 1.79535 0.20828 0.20992 0.20961 0.70426 0.69926 0.67594 0.31351 0.55779 0.42566 1.13286 0.85889 0.97963 1.01775 0.80701 1.21778 1.23848 0.28105 0.50481 0.49848 1.13285 0.85893 0.97623 1.01739 1.09463 1.19230 0.97473 0.42542 0.49529 0.36804 1.15925 0.83095 0.81772 0.76245 0.96095 1.13032 0.96069 0.11052 0.34075 0.11938 1.15940 0.83092 0.83385 0.72612 0.99034 1.09011 0.93197 0.14164 0.27443 0.07704 1.15972 0.83033 0.88525 0.75456 1.08404 0.90816 0.94241 0.21450 -0.01386 0.27739 1.15976 0.83051 0.86223 0.84994 1.03406 0.99464 0.89563 0.25365 0.25981 0.33303 1.17431 0.81415 0.73458 0.63231 0.85902 0.91135 0.86655 0.10404 0.11647 0.14722 1.17431 0.81408 0.73027 0.67354 0.91914 0.90583 0.81313 0.14873 0.14337 0.10375 1.17433 0.81415 0.73084 0.63517 0.90308 0.89180 0.83658 0.15680 0.12951 0.11087 1.17433 0.81415 0.73266 0.62445 0.86484 0.89403 0.87349 0.12355 0.12536 0.14636 1.17439 0.81400 0.77279 0.28909 0.88223 0.85087 0.81956 0.00805 -0.02160 0.16421 1.17429 0.81433 0.73504 0.68314 0.87741 0.85252 0.94671 0.15813 0.14649 0.22409 1.17443 0.81381 0.74580 0.59357 0.91913 0.79362 0.85859 0.02892 -0.00840 0.20927 1.17442 0.81404 0.76168 0.53174 0.93219 0.89570 0.77583 0.15088 -0.04612 0.18721 1.17444 0.81416 0.77207 0.49701 0.86197 0.90278 0.81322 0.15108 0.15916 0.19632 1.17438 0.81416 0.75400 0.52535 0.91040 0.89852 0.81090 0.09075 0.05462 0.15670 1.17434 0.81431 0.73502 0.62010 0.93046 0.75574 0.93906 0.16606 0.04382 0.18454 1.17425 0.81442 0.72635 0.67991 0.89483 0.89507 0.92114 0.17431 0.17576 0.20021 0.51181 0.25446 0.51034 0.25829 0.51139 0.26056 0.50585 0.20713 0.51445 0.26647 0.50879 0.31663 0.50922 0.30898 0.51394 0.26018 0.50872 0.30368 0.51283 0.26220 0.51272 0.25964 0.50320 0.19326 0.48624 0.19484 0.51179 0.24467 0.51505 0.23748 0.50944 0.24946 0.50873 0.23032 0.50600 0.23446 0.50978 0.29050 0.50852 0.27171 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 S O O 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 H H H H 0.887050 -0.536729 -0.535821 -0.192974 -0.055815 -0.042501 -0.473273 -0.359998 -0.426150 -0.383124 -0.373212 0.246407 -0.612134 -0.128744 -0.177579 -0.342208 -0.189773 -0.363453 -0.656236 0.233731 0.231367 0.228047 0.287017 0.219073 0.174584 0.181804 0.225880 0.187602 0.224962 0.227644 0.303538 0.318922 0.243542 0.247466 0.241101 0.260955 0.259538 0.199725 0.219769 0.00000 -1.00584544e+00 -1.27274815e-01 1.31679967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5566 -0.3235 3.3470 4.2241 -126.4437 -107.8281 -128.7704 -12.1393 3.9171 5.7836 -5.4297 13.1859 -7.7563 -12.1393 3.9171 5.7836 -133.3244 -12.0297 11.9196 14.2408 -17.3966 18.1199 -57.6119 -8.6851 13.4985 10.4464 -3922.8910 -2739.2155 -873.9735 39.2204 307.5847 156.6401 85.4591 313.1977 138.6208 -990.8392 -775.2695 -650.5670 68.3501 138.1001 65.7980 0 -1235.4270445 9.292E-9 5.332E-5 -4.0368132,9.8034292,-5.7666159,-9.0253077,2.9122801,4.299975 C01 [X(C12H20N4O2S1)] -1.0058454 -0.1272748 1.3167997 @ -0.000309624 0.000045909 0.000050940 0.000297396 0.000026486 -0.000011797 -0.000016721 -0.000074783 0.000079546 0.000017293 0.000098812 0.000067218 0.000057647 0.000038783 -0.000002968 -0.000052941 -0.000026758 0.000036366 0.000003042 -0.000104248 0.000023206 -0.000004496 -0.000045269 0.000007132 0.000016292 -0.000021794 -0.000098443 -0.000024629 0.000038143 -0.000060064 -0.000056406 -0.000008701 0.000059875 0.000067779 0.000023897 -0.000107071 0.000052201 -0.000014103 -0.000002755 -0.000045533 -0.000137227 -0.000007809 0.000014904 0.000065272 -0.000031778 0.000047250 0.000032300 0.000043422 -0.000030306 -0.000018221 -0.000004483 0.000012230 0.000032312 -0.000006186 0.000037434 -0.000016106 0.000022308 0.000007156 0.000004428 0.000003905 -0.000002224 0.000003924 -0.000005453 0.000000861 -0.000000318 0.000007304 0.000031302 0.000012417 0.000017306 -0.000009694 0.000005337 0.000006929 -0.000010265 -0.000012264 0.000001414 0.000003939 -0.000002721 -0.000015660 0.000001158 0.000019720 -0.000011942 -0.000016383 -0.000012869 -0.000011292 -0.000010459 0.000004033 -0.000005806 -0.000001773 0.000001527 -0.000007808 -0.000000430 -0.000019129 0.000014100 -0.000045775 0.000070623 -0.000022757 -0.000010234 -0.000008528 0.000002831 -0.000016369 -0.000006977 -0.000004242 0.000008045 0.000016886 0.000000780 0.000006699 0.000003743 -0.000012788 -0.000010011 0.000008738 -0.000006795 -0.000010784 -0.000008646 -0.000018277 0.000002428 -0.000014627 0.000011592 264.2189999999998 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000217037 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H20N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13781.inp" -scrdir="/scratch/" chk=000217037-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 000217037 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 32 16 16 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 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 (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| 0.000423 0.000084 0.144142 0.027620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.187200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1710.3218047255 238 548 238 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 39 39 39 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 0 264.2189999999998 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626878 0.000000 1.639894 2.780110 0.000000 3.310828 4.822353 3.614052 0.000000 5.464874 7.079543 5.098820 2.890227 0.000000 4.196792 5.204307 5.017739 2.382646 5.002824 0.000000 1.860068 2.785215 2.946087 3.247284 5.011130 4.430266 0.000000 4.717172 6.187075 5.042460 1.489416 2.487170 2.751314 4.272257 0.000000 3.534634 5.132396 3.118936 1.500041 2.482054 3.545404 3.868878 2.462752 0.000000 5.314923 6.851095 5.402454 2.464628 1.479216 4.255443 4.550106 1.537724 2.884265 0.000000 4.327270 5.940813 3.709907 2.481767 1.480107 4.805499 4.196832 2.898262 1.534037 2.436567 0.000000 2.958923 4.188575 3.689614 1.407690 4.287398 1.372904 3.287682 2.469498 2.506192 3.746610 3.778454 0.000000 6.532426 8.113120 6.041171 4.287335 1.474794 6.434070 5.885069 3.816389 3.811887 2.459469 2.459517 5.694740 0.000000 1.917392 2.863693 2.971448 2.498579 5.283114 2.405029 2.835899 3.794426 3.197824 4.883798 4.451091 1.427214 6.610581 0.000000 2.788761 2.987118 3.953311 3.775465 6.623487 2.823471 3.830791 4.922223 4.499077 6.147283 5.825527 2.472214 7.980559 1.399100 0.000000 4.623980 5.249963 5.624908 3.635476 6.348896 1.360796 5.076604 4.103194 4.703976 5.599627 6.052440 2.365509 7.783728 2.730348 2.415691 0.000000 4.122784 4.359438 5.236071 4.234757 7.098507 2.444887 4.903691 5.060682 5.137601 6.469076 6.533902 2.827924 8.519361 2.416759 1.415484 1.411456 0.000000 2.805207 3.229041 3.551212 4.597277 5.844648 5.917131 1.490088 5.530722 5.003484 5.504144 5.000203 4.768918 6.431425 4.224343 5.094611 6.525178 6.245837 0.000000 3.474332 4.111912 3.496193 5.023707 5.583689 6.782287 2.572020 5.935342 5.011307 5.595469 4.636628 5.511794 5.903150 5.083733 6.121923 7.552014 7.338353 1.544099 0.000000 4.978884 6.289421 5.617033 2.120655 3.443141 2.540257 4.324644 1.101626 3.412723 2.185571 3.892057 2.612032 4.634866 3.903952 4.853195 3.767367 4.815321 5.598465 6.240280 0.000000 5.439592 6.907461 5.624041 2.146271 2.770797 2.863369 5.253143 1.109014 2.743595 2.180373 3.313986 2.908694 4.110187 4.306570 5.313912 4.166269 5.261512 6.553453 6.906276 1.785861 0.000000 4.420794 5.953782 3.938083 2.132607 2.748150 3.635464 4.916235 2.707814 1.111112 3.277742 2.170012 2.925548 4.093785 3.768552 4.907596 4.761855 5.329312 6.099947 6.106987 3.709218 2.516514 0.000000 2.841959 4.374312 2.133887 2.146541 3.428030 3.900596 3.622184 3.420812 1.101222 3.875000 2.165062 2.692614 4.615751 2.862020 4.108453 4.848883 4.976638 4.671893 4.637674 4.247810 3.752101 1.807800 0.000000 6.379495 7.888555 6.506305 3.419153 2.113246 4.848706 5.530868 2.165285 3.876643 1.105965 3.388787 4.592402 2.664676 5.825459 7.017717 6.169614 7.183010 6.445398 6.549584 2.525648 2.478985 4.075878 4.915325 0.000000 5.012433 6.461541 5.247064 2.746607 2.161837 4.587353 3.907842 2.177455 3.323430 1.123516 2.753551 3.933648 2.782116 4.864125 6.138230 5.859642 6.591250 4.683849 4.806950 2.483652 3.099754 3.995260 4.124436 1.799274 0.000000 3.880980 5.427134 3.337273 2.776749 2.164230 5.147154 3.473934 3.354334 2.173737 2.763146 1.122697 3.979770 2.777716 4.412662 5.807080 6.334735 6.672356 4.046365 3.561312 4.162710 4.040028 3.092721 2.457702 3.770815 2.604979 0.000000 4.919623 6.485423 3.955589 3.433437 2.115689 5.658113 5.025662 3.882934 2.161588 3.389077 1.105303 4.628621 2.673402 5.183921 6.517366 6.858730 7.273703 5.695783 5.100490 4.925387 4.103971 2.472306 2.502176 4.211871 3.766591 1.796054 0.000000 6.402249 7.905215 5.976752 4.581070 2.176151 6.808129 5.527168 4.243024 4.233533 2.802485 2.800796 5.960027 1.119939 6.733527 8.119507 8.129578 8.768130 5.843651 5.214025 4.927891 4.773650 4.755267 4.901134 3.097600 2.658701 2.652055 3.107086 0.000000 7.416951 8.998323 7.041657 4.883577 2.119817 6.814886 6.671953 4.092540 4.597109 2.696368 3.409795 6.263346 1.104641 7.316204 8.647737 8.175246 9.047326 7.261056 6.830225 4.786894 4.252064 4.738915 5.508102 2.425034 3.126731 3.794227 3.668613 1.800280 0.000000 6.929301 8.509830 6.185568 4.888743 2.118995 7.076716 6.499535 4.600592 4.092108 3.408829 2.695394 6.276134 1.104484 7.109722 8.481625 8.407290 9.080158 6.988605 6.281618 5.523750 4.757620 4.244444 4.769737 3.661006 3.796107 3.117193 2.433633 1.799262 1.787611 0.000000 2.823664 2.421855 4.005152 4.655574 7.425526 3.916702 4.057496 5.892389 5.236573 7.019631 6.493828 3.455579 8.725790 2.159535 1.095959 3.428347 2.203774 5.093798 6.136475 5.842422 6.340907 5.716182 4.665932 7.939991 6.914263 6.355243 7.116850 8.783087 9.462835 9.182244 0.000000 2.358128 3.638387 3.067227 2.504056 3.998233 4.100362 1.041504 3.392023 3.137476 3.526441 3.305482 2.939115 4.880797 2.943478 4.161320 4.992416 5.091545 2.146978 2.783936 3.557968 4.406505 4.200365 3.137446 4.521421 2.898671 2.620924 4.224268 4.571043 5.642575 5.543217 4.608953 0.000000 4.972881 4.921334 6.107669 5.326300 8.183965 3.426171 5.806499 6.109195 6.201319 7.536560 7.615138 3.920147 9.609059 3.420408 2.192743 2.186965 1.092926 7.069308 8.224089 5.802933 6.260510 6.345937 5.991715 8.216506 7.651274 7.746911 8.330474 9.858410 10.123555 10.165307 2.568572 6.089860 0.000000 5.712565 6.292646 6.707863 4.464415 6.995481 2.081799 6.063051 4.643826 5.558534 6.160045 6.870397 3.328327 8.417415 3.824467 3.422193 1.095983 2.186085 7.503476 8.562433 4.179465 4.548425 5.489260 5.811475 6.571119 6.490821 7.224066 7.682085 8.822101 8.691926 9.072734 4.359788 5.937165 2.538706 0.000000 3.719276 4.080927 4.591681 5.023900 6.134017 6.235965 2.072226 5.716132 5.630369 5.591276 5.524388 5.230037 6.621542 4.852340 5.674708 6.850354 6.681449 1.107544 2.199558 5.618073 6.797456 6.719453 5.471725 6.409415 4.637400 4.560892 6.313627 5.943318 7.335546 7.298515 5.740040 2.547988 7.483313 7.743788 0.000000 2.849991 2.677279 3.726571 5.299322 6.815161 6.337367 2.095679 6.356814 5.696190 6.488240 5.868601 5.224108 7.466917 4.401826 5.015992 6.743507 6.237579 1.105414 2.198279 6.382884 7.340375 6.759165 5.206328 7.450342 5.718197 4.962629 6.504856 6.910076 8.321518 7.976887 4.781893 3.004666 6.938437 7.736629 1.774806 0.000000 3.126232 3.784824 2.727595 4.982907 5.607555 6.767613 2.863857 6.070114 4.707685 5.835844 4.439386 5.426726 6.009274 4.879699 5.906131 7.506273 7.201993 2.193489 1.103884 6.512306 6.939271 5.751556 4.135788 6.861478 5.219404 3.459741 4.726121 5.454133 7.022535 6.228257 5.856342 3.088903 8.077590 8.562077 3.116144 2.558464 0.000000 3.957550 4.898784 3.849704 4.709320 4.768567 6.693414 2.863255 5.411520 4.649643 4.829826 3.990123 5.454255 4.924866 5.312626 6.497350 7.623533 7.611595 2.201463 1.106696 5.778979 6.379298 5.726495 4.489248 5.722372 4.013615 2.869548 4.475427 4.162226 5.824214 5.337925 6.683597 2.663993 8.571874 8.588929 2.559338 3.120980 1.790445 0.000000 4.416712 4.779984 4.434482 6.115217 6.530937 7.831883 3.506349 6.975386 6.099284 6.547790 5.636524 6.582006 6.691882 6.094495 7.047358 8.556877 8.283579 2.187646 1.105354 7.235904 7.965573 7.189295 5.709979 7.447022 5.691390 4.536913 6.030930 5.893050 7.593857 7.037701 6.961549 3.810280 9.121365 9.560693 2.541882 2.535332 1.792337 1.788492 0.000000 C12H20N4O2S 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 0 264.2189999999998 AuxInfo=1/0/N:19,13,18,17,15,16,10,11,8,9,14,12,6,7,5,4,2,3,1/E:(7,8)(9,10)(17,18)/CRV:4.3,5.3,6.3,11.3,12.3,13.2,17.1,18.1/rA:39SO1O1NNN2NCCCCC3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s1;s4;s4;s5s8;s5s9;s4s6;s5;s1s12;s14;s6;s15s16;s7;s18;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s7;s17;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4061622 0.3002085 0.2009202 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= 12561 NPrTT= 62586 LenC2= 11375 LenP2D= 35804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 1.32D-03 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1234.77993719950 -1234.08626992107 0.693667278430 -1234.94432993491 -0.858060013841 -1235.24814341712 -0.303813482210 -1235.36096415059 -0.112820733472 -1235.41556071524 -0.054596564644 -1235.42077277437 -0.005212059128 -1235.42645012498 -0.005677350618 -1235.42702273948 -0.000572614493 -1235.42709817149 -0.000075432016 -1235.42710434456 -0.000006173068 -1235.42697690519 0.000127439372 -1235.42697679217 0.000000113017 -1235.42697715862 -0.000000366447 -1235.42697731070 -0.000000152084 -1235.42697751114 -0.000000200435 -1235.42697751460 -0.000000003457 -1235.42697751574 -0.000000001139 -1235.42697751586 -0.000000000122 -1235.42697751582 0.000000000042 -1235.42697751584 -0.000000000028 -1235.42697752 21 1.230346896966e+03 -6.317165871775e+03 2.141070192568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296799. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.45D+02 1.13D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.63D+02 4.82D+00. 117 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 6.57D-01 9.41D-02. 117 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.97D-04 1.87D-03. 74 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 4.41D-08 2.17D-05. 8 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 6.81D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.25D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.713 17.320 212.868 -0.067 7.698 138.818 439.880 9.578 386.789 6.175 39.391 301.057 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3604.600S 2017-11-21T15:56:29.000+01:00 -88.29970 -18.76422 -18.76176 -14.03468 -14.03311 -14.01835 -13.99863 -10.00302 -9.96532 -9.95867 -9.94622 -9.94140 -9.93191 -9.93174 -9.93061 -9.93014 -9.92753 -9.91820 -9.89174 -7.89044 -5.90995 -5.90902 -5.90766 -0.97332 -0.91236 -0.87434 -0.86640 -0.83652 -0.83379 -0.76281 -0.72325 -0.70376 -0.68595 -0.66558 -0.63390 -0.60736 -0.59753 -0.57267 -0.56920 -0.55856 -0.51998 -0.49638 -0.48195 -0.46756 -0.45254 -0.44055 -0.42485 -0.42348 -0.42258 -0.41756 -0.40905 -0.40180 -0.39674 -0.38906 -0.37952 -0.37585 -0.37193 -0.36587 -0.36234 -0.34286 -0.33570 -0.33408 -0.32003 -0.31686 -0.31383 -0.30879 -0.28326 -0.27411 -0.26035 -0.25522 -0.24330 -0.23300 -0.22564 -0.21702 -0.20147 -0.17340 -0.09226 -0.08163 -0.06866 -0.03682 -0.01129 0.01608 0.04689 0.06636 0.07344 0.07518 0.08992 0.09926 0.10559 0.10939 0.11184 0.11633 0.12188 0.12635 0.12930 0.13324 0.13802 0.14329 0.14766 0.15929 0.16257 0.16655 0.17626 0.17725 0.18147 0.18480 0.18909 0.19012 0.20012 0.20754 0.21116 0.21875 0.22338 0.22758 0.23125 0.23889 0.24763 0.25727 0.26331 0.27008 0.27671 0.27799 0.28469 0.29250 0.30553 0.30818 0.31430 0.32573 0.33282 0.33964 0.33993 0.34699 0.34826 0.35721 0.36138 0.37083 0.37381 0.37742 0.38534 0.38957 0.40175 0.40547 0.41259 0.42667 0.44537 0.46445 0.47360 0.49009 0.50049 0.51168 0.52245 0.53599 0.54566 0.55488 0.56523 0.58118 0.59017 0.61056 0.62128 0.63858 0.64628 0.66433 0.67190 0.70526 0.73097 0.75261 0.76210 0.77029 0.77315 0.79519 0.81323 0.81903 0.82419 0.84223 0.87082 0.87849 0.88948 0.89942 0.90983 0.92153 0.92758 0.93250 0.95176 0.96148 0.96966 0.98382 1.01160 1.01576 1.03978 1.04732 1.06940 1.08396 1.08465 1.09705 1.10645 1.12642 1.12869 1.14037 1.14412 1.18171 1.18656 1.20792 1.21012 1.22296 1.25899 1.27691 1.29475 1.34800 1.35995 1.43482 1.47288 1.52099 1.53247 1.57692 1.59914 5.08917 5.12274 5.17446 7.38483 22.30921 22.47477 22.49718 22.50892 22.55661 22.57077 22.58698 22.62101 22.62529 22.63523 22.67190 22.71987 31.43684 31.49851 31.51981 31.58047 41.43225 41.45600 191.62795 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 S O O 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 H H H H 0.887137 -0.536732 -0.535775 -0.192840 -0.055733 -0.042373 -0.473260 -0.360062 -0.426249 -0.383035 -0.373157 0.246305 -0.612144 -0.128828 -0.177597 -0.342333 -0.189740 -0.363562 -0.656174 0.233736 0.231371 0.228030 0.287065 0.219041 0.174549 0.181741 0.225857 0.187584 0.224965 0.227640 0.303517 0.318935 0.243566 0.247460 0.241117 0.260970 0.259530 0.199711 0.219768 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 N C C C C C C C C C C C C 0.887137 -0.536732 -0.535775 -0.192840 -0.055733 -0.042373 -0.154325 0.105045 0.088846 0.010554 0.034441 0.246305 0.028045 -0.128828 0.125919 -0.094872 0.053826 0.138525 0.022835 0.00000 1.09737005e+00 -6.81002830e-01 -1.04601052e+00 2.31712503e+02 1.73201841e+01 2.12868061e+02 -6.72978418e-02 7.69810948e+00 1.38818491e+02 -11.5903 -7.6929 0.0014 0.0015 0.0015 4.9153 19.7236 34.8271 43.7177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1572 34.5309 43.5999 52.8264 84.1919 93.3833 107.3145 136.9865 149.2471 173.0319 191.1103 201.1573 218.6266 229.3448 240.3339 260.8630 271.2390 288.7030 320.8840 329.6574 344.7387 365.2819 391.4477 403.6672 421.6061 471.5884 476.9128 495.5515 510.0451 521.6250 557.0726 611.0197 652.7059 736.0991 748.3979 753.8253 760.3165 794.1173 802.7743 836.0771 845.6635 876.6517 916.5992 929.2158 934.8602 943.6537 956.5528 973.3407 1006.4581 1043.5848 1045.2659 1048.5962 1067.7572 1077.5699 1079.0159 1085.9513 1112.1119 1123.4282 1126.6928 1140.2802 1148.3595 1195.2237 1202.5525 1233.1247 1245.7925 1255.0399 1284.8327 1291.2946 1304.4103 1314.1991 1341.3291 1345.2888 1356.3009 1365.6334 1375.0380 1381.9063 1394.9189 1406.4196 1429.8404 1445.6390 1451.5860 1452.7643 1458.6275 1460.5180 1468.8836 1470.6934 1475.7536 1479.1485 1480.4131 1521.3069 1578.3816 2818.1047 2833.2120 2860.4193 2952.9505 2978.2208 2979.8567 2994.6793 3021.8861 3031.5455 3040.3230 3051.4184 3076.7512 3077.4563 3080.4021 3091.1332 3094.4491 3135.3617 3143.9510 3180.1831 3308.4154 3.5998 3.4145 4.2155 3.2342 4.3840 4.3564 3.2122 4.0313 3.1405 3.8427 2.9108 3.9955 2.5761 1.6886 1.5296 4.9053 2.5444 3.7682 2.7546 3.1655 2.8459 4.8283 2.5102 2.2453 5.4221 3.0312 4.5446 5.2288 4.3140 3.9109 3.3995 4.8112 3.2433 5.1372 1.6472 2.1892 5.1214 3.6517 1.3439 1.8880 1.5689 2.1639 7.3872 2.2145 3.9614 1.4345 5.6306 1.4142 2.4725 3.1903 2.0564 1.8401 1.8421 1.7655 1.8524 1.7691 1.9917 1.7255 1.6603 2.6291 2.7002 1.2143 1.4335 2.0551 1.6603 1.1872 1.5079 1.5280 1.2283 3.7676 1.3471 1.4721 1.5662 1.2222 1.5084 1.3838 1.2022 1.9198 1.1783 2.5727 1.0716 1.0795 1.0939 1.0867 1.0436 1.1007 1.1322 1.0529 1.0547 6.0680 6.7397 1.0708 1.0686 1.0579 1.0669 1.0365 1.0671 1.0631 1.0727 1.0875 1.0886 1.0995 1.0991 1.0975 1.1011 1.0955 1.1012 1.0896 1.0918 1.0986 1.0753 0.0008 0.0024 0.0047 0.0053 0.0183 0.0224 0.0218 0.0446 0.0412 0.0678 0.0626 0.0953 0.0725 0.0523 0.0521 0.1967 0.1103 0.1850 0.1671 0.2027 0.1993 0.3796 0.2266 0.2156 0.5678 0.3972 0.6090 0.7565 0.6612 0.6270 0.6216 1.0583 0.8141 1.6400 0.5436 0.7330 1.7443 1.3568 0.5103 0.7776 0.6610 0.9798 3.6567 1.1266 2.0398 0.7526 3.0354 0.7894 1.4757 2.0471 1.3237 1.1921 1.2374 1.2078 1.2707 1.2292 1.4513 1.2831 1.2418 2.0141 2.0980 1.0221 1.2214 1.8412 1.5182 1.1018 1.4666 1.5012 1.2314 3.8338 1.4279 1.5697 1.6974 1.3430 1.6803 1.5570 1.3782 2.2374 1.4193 3.1678 1.3304 1.3423 1.3713 1.3658 1.3267 1.4027 1.4527 1.3573 1.3618 8.2743 9.8927 5.0105 5.0537 5.0999 5.4816 5.4166 5.5825 5.6170 5.7715 5.8887 5.9288 6.0316 6.1304 6.1240 6.1561 6.1672 6.2126 6.3110 6.3581 6.5463 6.9346 1.5675 0.6777 0.9423 1.1672 3.0000 3.1135 1.0977 1.9875 5.2720 3.3587 1.2484 12.3948 5.8842 1.8042 1.2860 3.0930 4.7413 12.7608 3.1978 12.1755 1.3873 2.2952 17.8458 19.0232 14.4369 6.3140 7.7298 39.8026 34.1897 6.0425 4.6397 7.6280 2.1232 1.7250 40.1241 45.4847 18.5069 107.2375 37.8461 22.7906 0.3260 2.2115 92.5986 1.1662 42.8236 1.2040 13.4755 2.2282 39.8949 19.1893 2.3289 14.7253 5.0568 2.3413 2.9527 5.8189 10.6726 28.5869 21.7123 17.4495 47.3149 6.0949 5.5403 8.7302 84.3501 11.5992 26.2825 32.6988 7.6871 7.6113 18.9875 3.6709 3.3830 29.0223 0.8381 18.2825 18.1256 15.5021 0.7455 244.6550 11.9603 2.5797 3.4110 7.2184 15.6578 35.5662 7.7674 15.9840 5.7342 25.2241 139.9726 54.0640 109.2924 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