Gaussian 09 GINC-KIMIK2021 CBGUSER 000171051 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.30299999999977 0 1 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26134.inp" -scrdir="/scratch/" chk=000171051.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000171051 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 5 6 7 8 9 9 9 10 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 12 20 12 25 26 10 11 10 11 13 14 15 18 19 16 27 28 17 29 30 18 19 23 31 32 24 33 34 21 22 21 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.4507 1.4506 1.7134 1.7685 1.6038 1.8127 1.8134 1.253 1.2531 1.2532 1.2531 1.4463 1.4462 1.4167 1.4235 1.4234 1.5251 1.0976 1.095 1.525 1.0958 1.0966 1.3949 1.3949 1.5224 1.096 1.0955 1.5225 1.0956 1.0947 1.3949 1.3949 1.3838 1.3838 1.0862 1.0861 1.0947 1.0946 1.0946 1.0946 1.0946 1.0946 1.0935 1.0929 1.0931 1.0934 1.0918 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 12 12 12 25 13 13 14 5 5 7 6 6 8 1 9 9 9 16 16 27 9 9 9 17 17 29 9 9 18 13 13 13 23 23 31 14 14 14 24 24 33 10 10 15 11 11 15 1 1 21 18 18 20 19 19 20 16 16 16 37 37 38 17 17 17 40 40 41 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 1 1 1 2 2 2 9 9 9 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 12 20 12 20 20 25 26 26 14 15 15 7 18 18 8 19 19 2 16 27 28 27 28 28 17 29 30 29 30 30 18 19 19 23 31 32 31 32 32 24 33 34 33 34 34 15 21 21 15 22 22 21 22 22 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 120.5847 110.1775 107.0052 109.6487 107.5536 99.7618 96.3004 96.4786 95.104 119.5857 120.2042 120.207 122.316 118.8439 118.8401 122.3097 118.8405 118.8498 113.8778 110.7326 110.4028 111.2625 108.8189 109.4239 106.0663 110.739 111.7037 110.6179 107.8794 108.2337 107.5245 120.0 119.9994 120.0006 112.8123 110.8042 111.3173 107.9047 106.1624 107.5726 112.8171 111.2955 111.6817 106.7105 106.1418 107.8651 121.2677 118.7317 120.0006 121.2643 118.7369 119.9988 119.1973 119.1968 121.6059 119.1959 121.16 119.6414 119.1982 121.1747 119.6248 110.9394 110.8585 110.3714 108.3114 108.138 108.1216 110.9178 110.9008 110.3833 108.3032 108.1163 108.1174 111.2592 108.8458 108.7354 109.5391 109.459 108.9638 111.5055 109.5283 108.5852 110.021 109.1999 107.918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3 4 20 3 3 4 4 12 12 25 26 12 12 12 26 26 26 12 12 12 25 25 25 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 5 5 7 7 6 6 8 8 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 9 9 19 19 9 9 18 18 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 10 10 15 15 11 11 15 15 1 1 22 22 1 1 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 12 12 20 20 20 20 20 20 12 12 25 25 25 25 25 25 26 26 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 2 2 2 21 22 21 22 21 22 1 1 43 44 45 43 44 45 46 47 48 46 47 48 16 27 28 16 27 28 17 29 30 17 29 30 18 19 18 19 15 21 15 21 15 22 15 22 23 31 32 23 31 32 23 31 32 24 33 34 24 33 34 24 33 34 10 21 10 21 11 22 11 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 36 67.7045 -67.2709 179.9999 24.7487 -155.2347 155.6535 -24.33 -89.9985 90.0181 179.9965 -84.1136 46.3477 167.1445 -74.2773 -50.7656 70.0312 -171.3906 -36.8404 85.178 -157.199 60.1111 -177.8705 -60.2475 -18.1338 -138.7171 103.7938 162.5041 41.9208 -75.5683 -176.8464 62.8855 -56.8512 2.5156 -117.7524 122.5109 -90.6487 89.3679 89.9932 -89.9902 -179.9962 0.0028 -0.0194 179.9796 179.9829 -0.0023 -0.0366 179.9782 178.1459 -60.7498 58.9172 -60.3334 60.7709 -179.5621 55.1467 176.251 -64.082 178.1445 -61.9349 58.6824 -59.3319 60.5886 -178.7941 56.7333 176.6538 -62.7289 0.0156 -179.9834 179.999 0.0 -0.0016 179.9834 -179.985 0.0 -60.1438 60.2402 -179.9882 177.1169 -62.4991 57.2725 62.0314 -177.5846 -57.813 -60.3045 60.083 179.8844 177.1692 -62.4433 57.3581 62.3132 -177.2994 -57.4979 -179.9972 -0.6 0.0019 179.3991 179.9835 0.5406 -0.0019 -179.4448 -179.9868 0.6067 -0.0038 -179.4103 179.9868 -0.5615 0.0038 179.4555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 288 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 48 48 48 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= 21736 NPrTT= 108490 LenC2= 17747 LenP2D= 52980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.78D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00235 0.00290 0.00419 0.00464 0.00470 0.00490 0.00690 0.00903 0.01003 0.01088 0.01194 0.01327 0.01726 0.01750 0.01984 0.02143 0.02230 0.02272 0.02295 0.02553 0.02639 0.03552 0.03786 0.03799 0.04435 0.04574 0.04932 0.04940 0.05528 0.05538 0.05561 0.05602 0.05607 0.05611 0.07083 0.07395 0.07482 0.07540 0.07795 0.07992 0.08036 0.08180 0.09379 0.09761 0.09815 0.11105 0.11867 0.11908 0.12014 0.12066 0.12986 0.13030 0.13158 0.14091 0.15458 0.15774 0.15849 0.15963 0.15981 0.15987 0.15998 0.16000 0.16002 0.16003 0.16022 0.16031 0.16037 0.16128 0.18183 0.19017 0.21123 0.21477 0.21784 0.21910 0.22448 0.23371 0.23693 0.23731 0.24643 0.24766 0.24915 0.24966 0.25077 0.25166 0.25654 0.25943 0.27335 0.27892 0.28499 0.29591 0.29867 0.30070 0.30208 0.30854 0.32474 0.33330 0.34092 0.34141 0.34169 0.34191 0.34228 0.34275 0.34281 0.34284 0.34286 0.34290 0.34298 0.34330 0.34398 0.34415 0.34449 0.34472 0.34543 0.34588 0.34839 0.35301 0.35360 0.38874 0.39260 0.39698 0.40380 0.41506 0.42640 0.43798 0.44962 0.46013 0.46421 0.47144 0.47972 0.66741 0.71800 0.76542 0.81119 0.82262 0.82497 0.89041 0.95385 RFO step: Lambda=-3.60608930D-07. 1 2 3 0.00156809 0.00000158 0.00000000 0.00000117 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.11476 3.08437 3.51497 3.55402 3.49038 3.55302 3.60491 2.44957 2.44252 2.44831 2.44594 2.80885 2.80823 2.61566 2.79217 2.80641 2.92753 2.08638 2.09399 2.91892 2.09515 2.09052 2.73414 2.73706 2.91751 2.09013 2.09036 2.91793 2.08900 2.09161 2.66416 2.65786 2.63848 2.64303 2.06697 2.06958 2.09035 2.08978 2.08684 2.09010 2.08974 2.08663 2.07830 2.07904 2.07456 2.07845 2.07952 2.08049 2.06881 1.89807 1.90293 2.03012 1.84819 1.66753 1.63170 1.79639 1.75886 2.01636 2.11261 2.15405 2.15209 2.05245 2.07671 2.15708 2.05079 2.07296 1.84628 1.95481 1.90126 1.91851 1.88269 1.93185 1.87226 1.99240 1.93813 1.84059 1.92775 1.88495 1.87341 2.16034 2.12536 1.99746 1.93051 1.90284 1.92564 1.93018 1.91068 1.86289 1.93080 1.94249 1.89777 1.89996 1.92595 1.86594 2.14246 1.99147 2.14191 2.12827 1.99370 2.15074 2.08294 2.06695 2.13295 2.07371 2.08776 2.11890 2.06569 2.10660 2.10995 1.94355 1.94378 1.93236 1.88075 1.88099 1.87970 1.94250 1.94141 1.93305 1.88444 1.88030 1.87956 1.86935 1.89232 1.85799 1.96002 1.93308 1.94602 1.88103 1.80511 1.90323 1.94053 1.96646 1.95847 0.86511 -1.52503 2.82450 0.61828 -2.49543 2.86240 -0.25131 -1.33703 1.83244 2.90923 -1.59550 0.67196 2.79076 -1.39670 -1.14093 0.97788 3.07361 -0.86564 1.19067 -3.00552 0.81261 2.86892 -1.32728 -1.05799 -3.13917 1.09723 2.10294 0.02176 -2.02502 -2.45595 1.63413 -0.38972 0.66579 -1.52732 2.73202 -2.42980 0.70317 0.73270 -2.41751 -2.68686 0.58153 0.51921 -2.49559 -2.67121 0.62072 0.54128 -2.44997 -3.09993 -0.97391 1.06656 -1.00786 1.11816 -3.12455 1.03555 -3.12161 -1.08114 3.00519 -1.16334 0.88754 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0.00039 -0.00011 0.00033 0.00000 -0.00006 0.00020 -0.00020 0.00000 -0.00013 -0.00003 0.00017 -0.00012 0.00014 -0.00002 0.00029 -0.00025 -0.00029 0.00012 0.00017 -0.00006 -0.00009 0.00004 0.00008 0.00000 0.00005 -0.00008 0.00015 -0.00004 -0.00008 -0.00017 0.00008 0.00014 -0.00015 0.00014 0.00001 0.00007 -0.00003 -0.00003 -0.00010 -0.00009 0.00019 0.00007 -0.00002 -0.00010 0.00001 0.00001 0.00004 0.00001 -0.00002 0.00005 -0.00005 -0.00004 0.00004 0.00002 0.00013 -0.00008 0.00000 -0.00005 -0.00002 0.00013 0.00008 -0.00019 0.00015 -0.00001 -0.00015 -0.00034 -0.00028 -0.00037 -0.00055 -0.00061 -0.00051 -0.00057 -0.00040 -0.00047 -0.00014 -0.00006 0.00028 0.00036 0.00036 0.00001 0.00010 0.00010 0.00133 0.00159 0.00137 0.00144 0.00170 0.00148 -0.00070 -0.00105 -0.00115 -0.00027 -0.00062 -0.00071 0.00082 0.00100 0.00089 0.00037 0.00055 0.00044 0.00030 0.00033 0.00077 0.00080 0.00127 0.00105 0.00128 0.00105 0.00011 -0.00027 0.00026 -0.00012 -0.00023 -0.00006 -0.00044 0.00016 0.00033 -0.00005 0.00029 0.00046 0.00008 0.00141 0.00138 0.00135 0.00120 0.00116 0.00114 0.00132 0.00128 0.00126 -0.00085 -0.00060 -0.00088 -0.00063 -0.00014 0.00026 -0.00011 0.00029 0.00037 0.00042 0.00038 0.00041 0.00046 0.00042 0.00030 0.00035 0.00031 0.00110 0.00104 0.00111 0.00111 0.00104 0.00112 0.00117 0.00111 0.00119 0.00082 0.00061 0.00058 0.00036 0.00045 0.00023 0.00010 -0.00012 -0.00021 0.00000 -0.00015 0.00007 -0.00012 0.00009 -0.00018 0.00003 -0.00010 -0.00006 -0.00008 0.00031 -0.00020 0.00005 -0.00004 0.00000 0.00005 -0.00003 0.00016 -0.00023 0.00027 0.00009 0.00030 -0.00014 0.00017 -0.00011 0.00001 0.00006 0.00002 -0.00007 0.00006 -0.00003 -0.00015 -0.00001 0.00008 0.00002 0.00000 0.00000 0.00003 0.00000 -0.00005 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00014 -0.00006 0.00020 0.00021 0.00015 -0.00039 0.00002 0.00028 0.00003 -0.00010 0.00012 -0.00003 -0.00016 -0.00009 0.00023 -0.00015 0.00005 0.00004 0.00024 -0.00064 0.00039 0.00004 0.00034 0.00005 -0.00015 0.00014 -0.00020 -0.00006 -0.00023 0.00006 0.00032 -0.00021 0.00028 -0.00007 0.00039 -0.00025 -0.00038 0.00011 0.00017 -0.00007 -0.00014 0.00002 0.00013 0.00002 0.00007 -0.00011 0.00024 -0.00019 -0.00002 -0.00023 0.00017 0.00009 -0.00016 0.00017 -0.00001 0.00007 -0.00005 -0.00001 -0.00003 -0.00017 0.00020 0.00005 -0.00010 -0.00008 0.00005 0.00002 0.00006 0.00004 -0.00002 0.00001 -0.00005 -0.00005 0.00007 0.00005 0.00016 -0.00016 0.00000 -0.00004 0.00000 0.00016 0.00011 -0.00032 0.00017 0.00002 -0.00014 -0.00049 -0.00043 -0.00044 -0.00040 -0.00055 -0.00034 -0.00050 -0.00023 -0.00038 -0.00019 -0.00012 0.00040 0.00051 0.00050 0.00010 0.00022 0.00021 0.00104 0.00136 0.00111 0.00113 0.00145 0.00120 -0.00083 -0.00111 -0.00118 -0.00026 -0.00055 -0.00062 0.00041 0.00077 0.00053 -0.00017 0.00020 -0.00005 -0.00010 0.00018 0.00051 0.00078 0.00171 0.00139 0.00209 0.00176 -0.00128 -0.00148 -0.00050 -0.00070 0.00005 0.00028 -0.00017 0.00037 0.00060 0.00015 0.00042 0.00065 0.00020 0.00214 0.00209 0.00205 0.00179 0.00174 0.00170 0.00209 0.00204 0.00200 -0.00108 -0.00073 -0.00134 -0.00099 0.00014 0.00036 0.00039 0.00061 0.00043 0.00046 0.00042 0.00041 0.00044 0.00039 0.00032 0.00035 0.00031 0.00136 0.00130 0.00139 0.00141 0.00136 0.00144 0.00148 0.00143 0.00151 0.00112 0.00092 0.00077 0.00057 0.00015 0.00026 -0.00002 0.00009 -0.00026 -0.00006 -0.00010 0.00010 -0.00011 -0.00022 -0.00026 -0.00038 3.11466 3.08431 3.51488 3.55433 3.49018 3.55307 3.60488 2.44956 2.44257 2.44828 2.44610 2.80862 2.80849 2.61575 2.79247 2.80627 2.92770 2.08627 2.09400 2.91898 2.09517 2.09046 2.73420 2.73703 2.91736 2.09012 2.09044 2.91795 2.08900 2.09160 2.66419 2.65786 2.63843 2.64300 2.06697 2.06955 2.09035 2.08979 2.08683 2.09011 2.08972 2.08664 2.07829 2.07904 2.07457 2.07844 2.07948 2.08050 2.06867 1.89801 1.90313 2.03033 1.84834 1.66715 1.63172 1.79667 1.75889 2.01626 2.11273 2.15401 2.15193 2.05236 2.07694 2.15693 2.05084 2.07301 1.84652 1.95416 1.90165 1.91855 1.88303 1.93191 1.87211 1.99255 1.93793 1.84053 1.92752 1.88502 1.87373 2.16013 2.12564 1.99739 1.93090 1.90259 1.92526 1.93030 1.91085 1.86282 1.93066 1.94251 1.89790 1.89999 1.92603 1.86583 2.14270 1.99129 2.14189 2.12804 1.99387 2.15083 2.08278 2.06712 2.13294 2.07378 2.08771 2.11889 2.06565 2.10643 2.11015 1.94360 1.94368 1.93228 1.88079 1.88102 1.87975 1.94254 1.94139 1.93306 1.88439 1.88025 1.87964 1.86939 1.89248 1.85782 1.96002 1.93304 1.94602 1.88120 1.80521 1.90291 1.94070 1.96648 1.95834 0.86461 -1.52546 2.82406 0.61789 -2.49599 2.86206 -0.25181 -1.33725 1.83206 2.90904 -1.59563 0.67235 2.79127 -1.39620 -1.14082 0.97810 3.07381 -0.86460 1.19203 -3.00441 0.81374 2.87037 -1.32608 -1.05882 -3.14028 1.09605 2.10268 0.02122 -2.02564 -2.45554 1.63490 -0.38920 0.66562 -1.52712 2.73197 -2.42990 0.70335 0.73321 -2.41673 -2.68514 0.58292 0.52130 -2.49383 -2.67249 0.61925 0.54078 -2.45067 -3.09988 -0.97363 1.06639 -1.00749 1.11876 -3.12441 1.03598 -3.12095 -1.08094 3.00733 -1.16125 0.88960 -1.07764 1.03696 3.08781 0.96650 3.08110 -1.15123 0.15300 -3.12589 -2.98080 0.02350 0.22635 -3.07903 -2.92287 0.05494 -1.03317 1.06668 -3.12561 3.14014 -1.04320 1.04770 1.09225 -3.09109 -1.00019 -1.06284 1.03930 3.12906 3.08075 -1.10030 0.98946 1.03818 3.14032 -1.05310 2.94354 -0.11876 -0.07165 -3.13396 2.90684 -0.18825 -0.08239 3.10571 -3.06900 -0.00817 0.04378 3.10461 -3.13945 -0.04446 0.03071 3.12569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000028 0.007752 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.544036e-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 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 2 5 6 7 8 9 9 9 10 11 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 20 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 12 20 12 25 26 10 11 10 11 13 14 15 18 19 16 27 28 17 29 30 18 19 23 31 32 24 33 34 21 22 21 22 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1.6483 1.6322 1.86 1.8807 1.847 1.8802 1.9076 1.2963 1.2925 1.2956 1.2943 1.4864 1.486 1.3841 1.4776 1.4851 1.5492 1.1041 1.1081 1.5446 1.1087 1.1063 1.4468 1.4484 1.5439 1.106 1.1062 1.5441 1.1054 1.1068 1.4098 1.4065 1.3962 1.3986 1.0938 1.0952 1.1062 1.1059 1.1043 1.106 1.1058 1.1042 1.0998 1.1002 1.0978 1.0999 1.1004 1.1009 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 12 12 12 25 13 13 14 5 5 7 6 6 8 1 9 9 9 16 16 27 9 9 9 17 17 29 9 9 18 13 13 13 23 23 31 14 14 14 24 24 33 10 10 15 11 11 15 1 1 21 18 18 20 19 19 20 16 16 16 37 37 38 17 17 17 40 40 41 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 1 1 1 2 2 2 9 9 9 10 10 10 11 11 11 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 12 20 12 20 20 25 26 26 14 15 15 7 18 18 8 19 19 2 16 27 28 27 28 28 17 29 30 29 30 30 18 19 19 23 31 32 31 32 32 24 33 34 33 34 34 15 21 21 15 22 22 21 22 22 20 35 35 20 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.5341 108.7512 109.0296 116.3172 105.8935 95.5426 93.4895 102.9257 100.7751 115.529 121.0434 123.4177 123.3056 117.597 118.987 123.5916 117.5018 118.7721 105.7842 112.0022 108.9339 109.9227 107.8703 110.687 107.2727 114.1563 111.0468 105.4581 110.4521 107.9999 107.3383 123.7785 121.7739 114.4459 110.6102 109.0247 110.3313 110.5914 109.4738 106.7357 110.6268 111.2964 108.7341 108.8599 110.3489 106.9102 122.7538 114.103 122.7225 121.941 114.2306 123.2284 119.3436 118.4273 122.209 118.8146 119.6199 121.4039 118.355 120.6992 120.8913 111.357 111.3704 110.7158 107.7589 107.7729 107.6988 111.2969 111.2347 110.7557 107.9706 107.7331 107.6911 107.1056 108.4221 106.4548 112.301 110.7573 111.4989 107.7753 103.425 109.047 111.184 112.6696 112.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3 4 20 3 3 4 4 12 12 25 26 12 12 12 26 26 26 12 12 12 25 25 25 14 14 14 15 15 15 13 13 13 15 15 15 13 13 14 14 5 5 7 7 6 6 8 8 9 9 9 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 9 9 19 19 9 9 18 18 13 13 13 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 10 10 15 15 11 11 15 15 1 1 22 22 1 1 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 12 12 20 20 20 20 20 20 12 12 25 25 25 25 25 25 26 26 26 26 26 26 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 2 2 2 21 22 21 22 21 22 1 1 43 44 45 43 44 45 46 47 48 46 47 48 16 27 28 16 27 28 17 29 30 17 29 30 18 19 18 19 15 21 15 21 15 22 15 22 23 31 32 23 31 32 23 31 32 24 33 34 24 33 34 24 33 34 10 21 10 21 11 22 11 22 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 20 35 20 35 20 36 20 36 18 35 18 35 19 36 19 49.5669 -87.3778 161.832 35.425 -142.9778 164.0035 -14.3993 -76.6061 104.9911 166.6867 -91.4156 38.5004 159.8989 -80.0248 -65.3702 56.0283 176.1047 -49.5976 68.2203 -172.2039 46.559 164.3769 -76.0473 -60.6184 -179.8612 62.8666 120.4897 1.247 -116.0253 -140.7154 93.6286 -22.3294 38.1471 -87.5089 156.5331 -139.2174 40.2888 41.9807 -138.5131 -153.9455 33.3194 29.7484 -142.9867 -153.0491 35.5649 31.0132 -140.3729 -177.6131 -55.8009 61.1093 -57.7462 64.0659 -179.0238 59.3329 -178.8549 -61.9447 172.1846 -66.6547 50.8525 -61.8471 59.3136 176.8207 55.2566 176.4173 -66.0755 8.8281 -179.058 -170.7108 1.4031 12.9607 -176.4365 -167.4901 3.1127 -59.221 61.0899 -179.1078 179.8932 -59.7958 60.0064 62.5625 -177.1265 -57.3243 -60.974 59.4728 179.2025 176.4331 -63.1202 56.6096 59.3987 179.8454 -60.4249 168.5884 -6.8571 -4.1494 -179.5948 166.541 -10.8006 -4.7195 177.9389 -175.8258 -0.4648 2.5141 177.8751 -179.871 -2.5347 1.7745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780722 0.000000 1.450689 3.268961 0.000000 1.450637 3.254744 2.519992 0.000000 5.213105 7.008887 4.867751 6.442519 0.000000 5.213118 7.009071 6.434464 4.877942 7.027775 0.000000 6.277367 8.274117 6.341615 7.263575 2.195280 6.275060 0.000000 6.277333 8.274408 7.252860 6.353375 6.275035 2.195251 4.917208 0.000000 5.952492 8.071054 6.525882 6.537908 4.094409 4.094427 2.464936 2.464947 0.000000 5.146618 7.135645 5.122573 6.224085 1.252962 6.007822 1.253199 5.072098 2.842100 0.000000 5.146628 7.135815 6.214342 5.134086 6.007691 1.253122 5.071965 1.253082 2.841957 4.912369 0.000000 1.713361 1.603803 2.598998 2.590645 5.687590 5.687794 6.759944 6.760244 6.467456 5.661406 5.661578 0.000000 6.796210 9.153324 7.248720 7.257907 4.691836 4.671021 2.914408 2.890537 1.446332 3.509823 3.490187 7.564919 0.000000 6.795901 8.566285 7.443721 7.453710 4.681223 4.681044 2.902497 2.902679 1.446243 3.500007 3.499722 6.984396 2.499798 0.000000 4.535799 6.712186 5.150360 5.161967 3.580008 3.580033 2.753628 2.753621 1.416692 2.456278 2.456161 5.113358 2.482043 2.482000 0.000000 8.204045 10.457434 8.605291 8.740206 5.380890 5.900848 3.282136 3.856820 2.445347 4.269325 4.725043 8.858164 1.525145 2.738288 3.761544 0.000000 6.216543 7.574746 6.970555 6.954893 4.712466 4.617805 3.504402 3.415716 2.445249 3.701491 3.617068 6.057107 3.806575 1.525000 2.707196 4.250525 0.000000 4.023965 6.172203 4.302300 4.969832 2.305905 4.721920 2.306060 4.147026 2.434919 1.423509 3.727497 4.621565 3.336389 3.331178 1.394881 4.482977 3.328309 0.000000 4.023979 6.172350 4.959540 4.313955 4.721879 2.305947 4.147009 2.306023 2.434889 3.727577 1.423448 4.621728 3.326230 3.331128 1.394856 4.702448 3.282489 2.415991 0.000000 1.768472 4.169974 2.594726 2.603706 4.084546 4.084603 4.701468 4.701462 4.184020 3.690342 3.690350 2.662817 5.068386 5.068011 2.767327 6.456573 4.641151 2.396594 2.396626 0.000000 2.725809 4.917642 2.926463 3.836256 2.701410 4.927188 3.559294 4.954648 3.711106 2.425073 4.212982 3.432964 4.583199 4.579220 2.415990 5.831703 4.274599 1.394855 2.789763 1.383811 0.000000 2.725805 4.917812 3.827701 2.937295 4.927110 2.701462 4.954614 3.559256 3.711067 4.212990 2.425086 3.433163 4.575793 4.579168 2.415946 6.002046 4.239002 2.789712 1.394855 1.383815 2.415991 0.000000 9.253050 11.663327 9.574820 9.688179 6.420067 6.819777 4.447675 4.845687 3.807494 5.412757 5.744156 10.078768 2.538573 4.244884 4.999727 1.522433 5.761278 5.673793 5.831813 7.555802 6.956964 7.086418 0.000000 7.464596 8.457367 8.243323 8.214785 5.838032 5.703086 4.613833 4.494935 3.807465 4.950725 4.839489 7.046394 5.031158 2.538563 4.228901 5.126239 1.522480 4.769737 4.713403 6.006023 5.652411 5.604943 6.606917 0.000000 4.192588 1.812675 4.777731 4.764680 7.554557 7.554784 8.686743 8.687239 8.488499 7.650766 7.650980 2.548735 9.737885 8.685967 7.257054 10.905141 7.460829 6.786040 6.786243 5.134414 5.729232 5.729460 12.238891 8.040068 0.000000 3.373709 1.813392 3.076146 4.289430 6.484880 8.200485 8.130833 9.151021 8.467016 6.925669 8.097912 2.552819 9.508538 8.978205 7.135256 10.733184 8.041615 6.267752 6.924365 4.679680 4.969154 5.775332 11.920235 8.926771 2.675639 0.000000 6.551136 9.043755 6.806090 7.062792 4.192861 5.189754 2.701804 3.720305 2.098457 3.154730 4.060673 7.491811 1.097620 3.324403 2.672678 2.147288 4.493326 3.133533 3.610208 4.906757 4.287802 4.647546 2.775579 5.804523 9.780692 9.250275 0.000000 6.949711 9.366629 7.523664 7.193146 5.590973 4.135307 3.964796 2.410463 2.107032 4.414719 3.097086 7.802604 1.095009 3.126627 2.907146 2.153109 4.352349 3.974282 3.305568 5.279144 5.060990 4.554705 2.743660 5.561763 10.021947 9.889129 1.751875 0.000000 7.474057 9.211857 7.966600 8.256515 4.531427 5.761566 2.565886 3.930075 2.112917 3.457089 4.560821 7.644454 2.834306 1.095765 3.204937 2.584919 2.133634 3.726544 4.270858 5.761230 5.046903 5.461153 4.068532 2.752343 9.285415 9.443699 3.514136 3.671190 0.000000 7.516081 9.269972 8.278372 8.020897 5.756375 4.579217 3.903407 2.593492 2.100223 4.554099 3.497785 7.699972 2.776338 1.096554 3.221922 2.781648 2.138814 4.283006 3.763211 5.798170 5.485296 5.089788 4.150593 2.737680 9.352268 9.828686 3.794364 3.097374 1.768260 0.000000 8.325034 10.482121 8.601466 9.025375 4.839459 6.604490 2.684697 4.619461 2.722594 3.845348 5.376268 8.896498 2.171297 2.804486 3.964482 1.095957 4.208261 4.389489 5.119670 6.596858 5.771655 6.344704 2.131865 4.988039 10.862010 10.591946 2.497090 3.069085 2.250243 3.124244 0.000000 8.647786 10.759239 9.189467 9.136195 6.092598 5.808770 3.947617 3.635903 2.716068 4.931107 4.685432 9.156316 2.177373 2.524422 4.122374 1.095497 4.019281 5.024240 4.907269 6.881749 6.370190 6.278334 2.108656 4.653936 11.068745 11.153256 3.070548 2.533677 2.440359 2.169849 1.768106 0.000000 5.686984 6.966885 6.288882 6.612830 3.848313 5.122554 3.043516 4.155157 2.738916 3.006608 4.126685 5.469426 4.130215 2.177070 2.643622 4.666024 1.095625 2.775573 3.410909 4.190670 3.614476 4.122474 6.173905 2.116034 6.859662 7.237014 4.581421 4.821829 2.487685 3.063381 4.435013 4.652558 0.000000 5.704175 7.006926 6.644522 6.278144 5.219451 3.715880 4.226644 2.910068 2.719388 4.206724 2.881878 5.508577 4.087074 2.181168 2.637064 4.785090 1.094690 3.461046 2.713108 4.203308 4.172578 3.576645 6.236212 2.107842 6.916266 7.698770 4.792567 4.395674 3.062280 2.512576 4.944888 4.528887 1.770486 0.000000 2.847617 4.769227 2.536880 4.154255 2.402713 5.984727 3.907630 6.024152 4.598075 2.660388 5.298857 3.479044 5.407801 5.397454 3.408008 6.562653 5.044774 2.166452 3.875814 2.140487 1.086243 3.392374 7.647556 6.324393 5.623852 4.433040 4.984794 5.973745 5.713766 6.372892 6.365664 7.170888 4.227749 5.053553 0.000000 2.847275 4.769575 4.147649 2.545793 5.984497 2.403037 6.024071 3.907799 4.598105 5.298766 2.660666 3.479459 5.396623 5.397651 3.407973 6.829002 4.991777 3.875664 2.166523 2.140233 3.392168 1.086144 7.854961 6.249727 5.624543 5.914213 5.525719 5.202934 6.352355 5.763400 7.266880 7.026197 4.983177 4.167911 4.274720 0.000000 9.406510 11.862813 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9.214548 8.398821 8.030946 3.023460 10.278367 9.748524 7.982209 11.559863 8.883991 7.451007 7.371665 5.688975 6.317490 6.288171 12.674831 9.910554 1.097809 3.879245 10.001393 10.592905 10.262535 10.590658 11.398671 11.992998 8.106639 8.466486 6.228281 6.134552 12.973137 12.463679 13.596887 10.714374 10.455985 9.530447 1.808460 1.816824 0.000000 4.144772 2.475856 3.860263 5.565904 5.365988 8.807592 7.416191 8.885171 8.179136 6.155780 8.266962 2.991819 9.482093 8.454954 6.986022 10.373081 7.705798 5.838718 7.044015 4.909146 4.677684 6.162412 11.715008 8.580737 2.929458 1.099868 9.400696 10.096916 8.546524 9.501452 9.926625 10.654310 6.653101 7.804012 3.934625 6.613954 12.257341 11.656390 12.415606 9.609563 8.716013 8.306716 2.705405 3.080242 3.974753 0.000000 3.414346 2.413464 2.523208 4.762145 5.496106 8.595366 7.305843 9.044235 8.229173 6.139517 8.213889 3.097392 9.387446 8.739969 6.950958 10.172728 8.291505 5.778530 6.914272 4.550192 4.461364 5.879109 11.413615 9.343029 3.832557 1.100435 9.146066 10.132632 8.758627 9.812838 9.591685 10.593782 7.266303 8.442972 3.657887 6.265382 12.068669 11.221201 12.064847 10.349714 9.416729 9.265398 3.973343 4.054213 4.695203 1.815326 0.000000 4.770527 2.494384 4.180474 5.920061 6.903692 9.905029 8.882718 10.299280 9.705071 7.665052 9.544858 3.901144 10.922591 10.112699 8.438984 11.794058 9.457356 7.307693 8.342856 6.031434 6.020786 7.276557 13.064952 10.386603 3.228585 1.100948 10.716666 11.584125 10.185116 11.168483 11.275411 12.165767 8.413897 9.531942 5.260083 7.550516 13.660389 12.898624 13.753353 11.410115 10.506352 10.135115 3.591975 2.943432 4.188208 1.831719 1.827304 0.000000 0.2704224 0.0942111 0.0839395 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= 302 303 303 303 303 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 21736 NPrTT= 108490 LenC2= 17416 LenP2D= 51470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.36D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 299 301 302 303 303 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2009.73789212140 -2010.05781779894 -0.319925677540 -2008.09693925013 1.960878548818 -2009.09469547832 -0.997756228191 -2005.30190834268 3.792787135640 -2010.62215776573 -5.320249423049 -2008.00489803164 2.617259734087 -2009.67526013872 -1.670362107086 -2009.31328338854 0.361976750185 -2010.59684988395 -1.283566495408 -2010.06781668010 0.529033203848 -2009.37356127542 0.694255404676 -2010.83574036859 -1.462179093162 -2010.86704437470 -0.031304006116 -2010.89096324092 -0.023918866218 -2010.90464053234 -0.013677291421 -2010.90712974841 -0.002489216065 -2010.90692475500 0.000204993406 -2010.90592766894 0.000997086059 -2010.90760027239 -0.001672603452 -2010.90659179744 0.001008474951 -2010.90762995846 -0.001038161020 -2010.90763149208 -0.000001533622 -2010.90763636178 -0.000004869699 -2010.90763353174 0.000002830042 -2010.90763560036 -0.000002068619 -2010.90763444720 0.000001153164 -2010.90735971141 0.000274735788 -2010.90693367977 0.000426031637 -2010.90736198084 -0.000428301074 -2010.90735298701 0.000008993837 -2010.90736231188 -0.000009324876 -2010.90736328301 -0.000000971123 -2010.90736329261 -0.000000009601 -2010.90736330598 -0.000000013375 -2010.90736330691 -0.000000000925 -2010.90736330746 -0.000000000553 -2010.90736330746 -0.000000000003 -2010.90736330744 0.000000000021 -2010.90736330747 -0.000000000025 -2010.90736331 40 2.006990301728e+03 -1.064497119397e+04 3.670143265017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 983040000 MDV= 982829675 LenX= 982829675 LenY= 982726834 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. -1.98943940e+00 -4.42797721e-01 -2.32738789e+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 40 41 42 43 44 45 46 47 48 16 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.050979924 0.016449936 -0.125150125 -0.082518526 0.006286786 0.001201732 -0.044623898 -0.164947663 0.084608460 -0.034316917 0.157036739 0.099157609 -0.037023835 -0.041837286 0.008765657 -0.032948741 0.041129283 0.009898306 0.048317775 -0.013824543 -0.012762924 0.046333233 0.011675880 -0.010627915 -0.006323033 -0.001983845 -0.003967140 0.005272955 0.004855376 -0.002804104 0.005790569 -0.001619054 -0.002134278 0.105975295 0.010643174 -0.027147060 0.004773005 -0.002031725 0.004740334 -0.014733968 0.002021608 -0.008270758 0.046305809 0.000146349 -0.004250983 0.011254728 -0.002606137 0.001919012 -0.001016279 0.001015147 -0.011004016 -0.025210628 0.017392745 0.007186424 -0.026735911 -0.018702249 0.010718144 0.032824002 -0.001400844 -0.009766091 -0.009204168 -0.012402595 -0.001414216 -0.008551268 0.013867959 0.000158116 -0.000493948 -0.000274776 0.005277863 0.003939281 -0.000760348 -0.003537660 -0.008828035 0.011440800 -0.028207849 -0.037211222 -0.037453499 0.004617939 -0.002514430 -0.006901318 0.005212682 0.003305777 0.011352145 0.004787574 0.004461783 -0.008619239 -0.000893192 0.004962942 0.008044170 -0.000750632 -0.004212728 -0.004622505 -0.003571489 -0.001818452 0.003817663 -0.005967988 -0.005235079 -0.005319291 0.004465043 -0.004545727 0.005297509 0.005984832 -0.001612668 -0.006164570 -0.000540995 -0.001739921 0.006355399 -0.000302535 0.001852562 0.006200543 0.004258020 -0.000206576 -0.004304061 0.006661270 0.006098592 -0.001919686 -0.001405111 0.004567596 0.005319666 -0.002358310 0.004132292 -0.005299777 -0.003535460 -0.004299871 0.000597043 -0.005021679 0.005857557 -0.003435627 0.004953327 -0.006547456 -0.000438157 -0.000434963 0.002356156 0.003959964 0.000453182 0.007601784 0.006277052 -0.001958488 0.003850542 0.000684860 0.005016311 -0.008340879 -0.004998999 -0.002255874 0.164947663 0.030364439 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2011.06907026264 -2011.06912490301 -0.000054640362 -2011.06911517209 0.000009730912 -2011.06912618860 -0.000011016506 -2011.06917344652 -0.000047257920 -2011.06917366439 -0.000000217872 -2011.06916783485 0.000005829545 -2011.06917436942 -0.000006534568 -2011.06917630814 -0.000001938726 -2011.06917633694 -0.000000028796 -2011.06917633848 -0.000000001539 -2011.06917633882 -0.000000000340 -2011.06917633889 -0.000000000075 -2011.06917633887 0.000000000017 -2011.06917633890 -0.000000000025 -2011.06917634 15 2.003493141150e+03 -1.040560444664e+04 3.553229910969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 983040000 MDV= 982829675 LenX= 982829675 LenY= 982726834 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74106 1.22733 0.97829 1.00470 1.14423 0.58643 1.79740 1.79651 1.79625 0.21004 0.20814 0.20930 0.69385 0.70349 0.68819 0.54986 0.32979 0.43242 0.74114 1.22719 0.97987 1.00499 1.11997 0.81476 1.79707 1.79380 1.80068 0.21054 0.21068 0.21001 0.68614 0.65055 0.73309 0.47088 0.40092 0.60025 1.13285 0.85896 0.97444 1.01486 1.19152 0.84533 1.22386 0.50845 0.31280 0.49959 1.13287 0.85890 0.98047 1.01030 1.22739 1.00740 1.02411 0.50472 0.38827 0.38696 1.13276 0.85882 0.99068 0.93454 1.11448 1.17744 0.99226 0.32270 0.36192 0.31782 1.13277 0.85880 0.99253 0.93426 1.13708 1.17610 0.96862 0.37500 0.35389 0.25590 1.13276 0.85882 0.98983 0.93872 0.90903 1.26803 1.10879 0.20337 0.41477 0.38571 1.13276 0.85882 0.99021 0.93920 0.99567 1.27724 1.01204 0.29344 0.41396 0.28749 1.15913 0.83107 0.81009 0.74449 0.93662 1.15841 0.98001 0.03551 0.33070 0.14952 1.15965 0.83050 0.88787 0.66980 0.94815 0.99148 0.97012 0.09926 0.19638 0.25349 1.15966 0.83050 0.89059 0.66232 0.96914 0.99118 0.94660 0.24124 0.19692 0.11289 1.16075 0.82952 0.93052 1.05123 0.68035 1.13008 0.79535 0.18371 0.49979 0.31578 1.17436 0.81415 0.73561 0.66318 0.84339 0.90973 0.87145 0.09195 0.13378 0.15373 1.17433 0.81419 0.73413 0.64954 0.90643 0.95735 0.76985 0.14788 0.17826 0.02351 1.17435 0.81391 0.76190 0.33117 0.85389 0.89925 0.82061 -0.08098 0.01673 0.13583 1.17428 0.81424 0.72425 0.62103 0.87188 0.88576 0.90206 0.09037 0.13412 0.13566 1.17427 0.81423 0.72207 0.63685 0.89159 0.92792 0.84581 0.14321 0.18423 0.04642 1.17431 0.81384 0.75642 0.39261 0.92358 0.79170 0.87223 -0.15421 -0.07164 0.20566 1.17431 0.81385 0.75606 0.39966 0.88940 0.78851 0.90716 -0.07070 -0.07597 0.12882 1.17437 0.81387 0.74028 0.60700 0.81498 0.92268 0.85744 -0.04049 0.01001 0.16453 1.17438 0.81387 0.75717 0.60002 0.90831 0.93192 0.77154 0.09658 0.16704 0.14408 1.17438 0.81385 0.75627 0.61846 0.89657 0.93156 0.78414 0.06375 0.19389 0.17421 1.17424 0.81438 0.72308 0.69309 0.89546 0.91439 0.89578 0.18488 0.20628 0.18129 1.17424 0.81436 0.72358 0.69483 0.90899 0.92090 0.87538 0.20680 0.21233 0.15263 1.17430 0.81429 0.73325 0.80171 0.96078 0.92302 0.81071 0.20617 0.20520 0.13992 1.17432 0.81428 0.73268 0.80746 0.96246 0.76448 0.95782 0.23155 0.11911 0.21905 0.51731 0.25247 0.51009 0.24229 0.50679 0.23047 0.51450 0.26816 0.51126 0.25998 0.51610 0.27216 0.51680 0.25511 0.51097 0.26085 0.49984 0.18418 0.49605 0.16674 0.50988 0.27799 0.51019 0.27266 0.50990 0.26255 0.51032 0.27980 0.50956 0.27092 0.51014 0.26247 0.49997 0.19993 0.50345 0.23883 0.50272 0.19777 0.50238 0.22390 0.49521 0.17626 0.50390 0.23845 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.902709 0.547491 -0.562661 -0.521407 -0.203421 -0.184957 -0.209835 -0.200811 -0.135552 -0.006696 -0.001055 -0.577075 -0.391334 -0.355479 0.273323 -0.353658 -0.386589 0.295501 0.288880 -0.064676 -0.364899 -0.407061 -0.682859 -0.684047 -0.769340 -0.783203 0.230218 0.247613 0.262733 0.217338 0.228754 0.211737 0.228095 0.228178 0.315981 0.337216 0.212133 0.217148 0.227554 0.209878 0.219520 0.227387 0.300103 0.257719 0.299509 0.273722 0.328529 0.257650 0.00000 -1.03699535e+00 -3.04243936e-01 -2.77465207e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6358 -0.7733 -7.0525 7.5685 -105.2156 -197.5214 -177.8586 2.0934 30.8191 -7.3936 54.9830 -37.3229 -17.6601 2.0934 30.8191 -7.3936 -134.1783 16.4032 -61.6748 15.8554 -18.8669 -169.7021 108.3157 1.0159 -12.8586 -3.1603 -9361.5893 -2663.0320 -2680.8218 -34.9328 1150.2073 -218.6947 -489.6611 364.5960 -417.6682 -2467.7238 -2534.7197 -919.5190 -137.2436 132.1284 -77.2104 0 -2011.0691763 4.326E-9 3.794E-5 40.8784799,-27.748641,-13.1298389,1.5563706,22.9132679,-5.4969638 C01 [X(C14H22N4O6S2)] -1.0369953 -0.3042439 -2.7746521 @ -0.000076033 -0.000018316 0.000051899 0.000033874 -0.000011855 0.000000191 -0.000004746 0.000023171 -0.000005517 -0.000010643 -0.000014821 0.000006208 0.000008422 -0.000010640 0.000021057 -0.000021198 0.000016368 -0.000028308 -0.000116730 -0.000048815 -0.000008512 -0.000000119 0.000037083 -0.000049139 0.000124401 -0.000005123 0.000144272 0.000121741 -0.000043752 -0.000053969 0.000034354 -0.000091858 0.000064960 -0.000019614 -0.000002416 0.000002809 -0.000127985 0.000023672 -0.000012361 0.000070785 0.000003566 -0.000106683 -0.000021615 0.000070097 0.000050028 0.000090532 -0.000003864 0.000086322 -0.000004582 0.000015219 -0.000007221 -0.000003657 0.000065114 0.000001744 -0.000077845 0.000025458 -0.000020211 0.000113788 0.000008301 -0.000070119 -0.000039688 -0.000001475 0.000038185 -0.000016267 -0.000014367 0.000006636 -0.000018237 -0.000029239 -0.000034546 0.000003549 -0.000021892 0.000004587 -0.000021684 -0.000011792 -0.000017989 0.000039983 -0.000004770 -0.000004037 0.000034221 0.000008158 -0.000030745 0.000004892 -0.000000295 0.000004306 -0.000020245 0.000002027 -0.000001681 -0.000017240 0.000011108 0.000015531 -0.000020516 0.000005323 -0.000011678 -0.000012159 -0.000005452 -0.000035429 -0.000009118 0.000000566 0.000009748 -0.000012124 -0.000004499 -0.000011151 0.000003484 -0.000008610 0.000015793 0.000020186 0.000005419 -0.000009739 0.000000567 0.000002910 0.000004559 -0.000008103 -0.000001174 0.000003701 -0.000002823 -0.000002965 -0.000007519 0.000007096 -0.000006183 0.000000305 -0.000002286 0.000004463 0.000001712 0.000003274 0.000013301 -0.000006614 0.000000371 0.000003712 -0.000000220 0.000000857 0.000008000 -0.000009545 0.000005335 0.000000658 0.000006069 -0.000005751 -0.000000673 -0.000003220 -0.000023917 -0.000001111 -0.000003606 -0.000006787 0.000012267 0.000009136 384.30299999999977 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000171051 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H22N4O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.30299999999977 0 1 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8090.inp" -scrdir="/scratch/" chk=000171051-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 000171051 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 32 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000318 0.000079 0.105370 0.024751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.321650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2837.8121700642 320 736 320 107 107 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.956401 0.000000 1.648259 3.219040 0.000000 1.632179 3.819082 2.819741 0.000000 5.346299 6.664347 5.177666 6.760741 0.000000 5.354522 7.805650 6.662298 4.881635 7.174111 0.000000 6.286350 8.287871 6.292848 7.355812 2.281050 6.487665 0.000000 6.271221 8.423905 7.517340 6.324872 6.443243 2.279721 5.635841 0.000000 6.129723 8.394752 6.834959 6.738969 4.221724 4.154540 2.880389 2.854047 0.000000 5.236511 7.050516 5.290856 6.442811 1.296255 6.160444 1.295593 5.415442 3.022824 0.000000 5.234781 7.610560 6.477111 5.162929 6.148041 1.292524 5.444393 1.294337 2.976814 5.118896 0.000000 1.860040 1.847031 2.854398 2.969115 5.462244 6.117423 6.840568 6.590958 6.623252 5.621911 5.814048 0.000000 6.981376 9.475108 7.724898 7.310260 5.556180 3.908231 3.871791 2.807328 1.486380 4.291704 2.985746 7.692522 0.000000 7.087886 9.029203 7.704457 7.893731 4.079488 5.469593 2.821434 3.769167 1.486049 3.098301 4.221225 7.301799 2.514267 0.000000 4.746315 7.056910 5.497021 5.412984 3.673716 3.667358 2.951630 2.944407 1.384147 2.567048 2.565009 5.295984 2.499422 2.527814 0.000000 8.002520 10.555141 8.502457 8.402502 5.891570 5.276098 3.798700 4.338712 2.516872 4.634777 4.474746 8.838626 1.549180 3.049637 3.595762 0.000000 6.920214 8.420162 7.631754 7.855579 3.942000 5.867520 3.570364 4.033055 2.544187 3.346011 4.576336 6.736181 3.784466 1.544628 3.009497 4.566426 0.000000 4.151750 6.243363 4.582437 5.197359 2.374435 4.804627 2.391046 4.293577 2.497219 1.477551 3.819548 4.627486 3.757638 3.131942 1.446845 4.534859 3.303598 0.000000 4.139398 6.607752 5.211661 4.427144 4.798606 2.376739 4.321127 2.393997 2.474875 3.822862 1.485090 4.814674 3.038617 3.759733 1.448389 4.366631 4.074544 2.434266 0.000000 1.880705 4.411136 2.876680 2.807543 4.141536 4.160759 4.686852 4.663306 4.250079 3.710228 3.711431 2.769937 5.157227 5.235661 2.866248 6.209198 5.190389 2.415464 2.408914 0.000000 2.839031 4.903810 3.231569 4.085358 2.747294 5.017168 3.529602 4.993585 3.785590 2.423238 4.273953 3.376024 4.935345 4.497342 2.507232 5.786474 4.434299 1.409811 2.811630 1.396225 0.000000 2.828002 5.400941 4.063474 3.032773 5.009596 2.763757 5.030769 3.519179 3.771302 4.282642 2.428612 3.681083 4.392183 4.971955 2.511695 5.623356 5.078612 2.822180 1.406477 1.398631 2.446904 0.000000 9.012872 11.702292 9.555666 9.185887 7.386004 5.627547 5.270802 4.974853 3.871282 6.116578 5.110918 9.983945 2.543100 4.485230 4.859609 1.543881 5.962808 5.908336 5.321819 7.297170 7.062529 6.537208 0.000000 8.318006 9.563143 8.947926 9.330316 4.734090 7.308120 4.437775 5.314046 3.883511 4.389101 6.020036 7.972041 4.936600 2.539790 4.521070 5.444133 1.544101 4.687838 5.613468 6.651334 5.792944 6.610578 6.785329 0.000000 4.399042 1.880178 4.967731 5.154961 7.393446 8.436663 9.130742 8.754586 8.997995 7.848083 8.158620 2.714652 10.155848 9.446810 7.759176 11.351682 8.566284 7.049853 7.326899 5.463356 5.882042 6.274304 12.547731 9.541156 0.000000 3.814698 1.907638 3.334859 5.099867 5.951903 8.870640 7.874720 9.221435 8.609984 6.642906 8.471994 2.937161 9.824552 9.043788 7.339707 10.712652 8.420474 6.224257 7.253491 4.957258 4.932934 6.216573 11.983749 9.405652 2.918091 0.000000 6.483354 9.141149 7.266978 6.613461 5.895696 3.135174 4.338198 2.722359 2.119730 4.624391 2.481141 7.388349 1.104063 3.444579 2.562440 2.160700 4.580411 3.847173 2.630150 4.766796 4.798698 3.854029 2.735607 5.867821 9.940952 9.625546 0.000000 7.636926 10.025100 8.530811 7.879064 6.346204 3.939555 4.774261 2.430894 2.135338 5.134747 3.041125 8.200173 1.108093 2.807364 3.196972 2.200154 3.883434 4.546133 3.527809 5.823905 5.700652 4.919004 2.793817 4.891549 10.547748 10.483284 1.781385 0.000000 7.410992 9.337890 7.799659 8.336228 3.661370 6.299228 2.116645 4.785943 2.149642 2.741591 5.092719 7.700600 3.069193 1.108704 3.050508 3.100790 2.193605 3.273469 4.435519 5.605846 4.659953 5.546222 4.603900 2.807385 9.858997 9.141826 3.976819 3.571293 0.000000 8.016456 10.000471 8.712739 8.700548 5.161996 5.703063 3.745190 3.798412 2.075689 4.178383 4.502111 8.235868 2.480665 1.106258 3.346557 2.878684 2.160033 4.171266 4.382439 6.147009 5.526735 5.702653 4.104383 2.714648 10.352988 10.095899 3.549116 2.393623 1.784395 0.000000 7.593694 10.182009 7.900308 8.074575 5.349774 5.570132 3.178281 4.920333 2.730701 4.113127 4.806864 8.551818 2.177245 3.344983 3.516560 1.106048 4.840131 4.168728 4.386951 5.875226 5.351640 5.481669 2.192725 5.779162 11.118452 10.216111 2.508450 3.103362 3.123954 3.493085 0.000000 8.652783 11.046802 9.123641 9.187945 5.892895 6.094964 3.781703 4.812768 2.792103 4.726574 5.162510 9.326949 2.194169 2.740897 4.055102 1.106168 4.254084 4.874961 5.026684 6.814766 6.227844 6.326788 2.178497 4.845791 11.735989 11.090746 3.085941 2.558230 2.630494 2.355550 1.775266 0.000000 6.177627 7.514136 6.781410 7.271791 3.024856 6.026552 3.235149 4.491497 2.883870 2.664278 4.772310 5.907470 4.314276 2.201863 2.874852 5.098117 1.105448 2.691724 3.966361 4.555057 3.652589 4.720260 6.568612 2.170209 7.697966 7.390196 4.955395 4.617051 2.548185 3.092832 5.155044 4.899551 0.000000 6.785541 8.253234 7.714395 7.565758 4.700676 5.265922 4.421024 3.305464 2.726533 4.071055 4.002668 6.511367 3.814594 2.170056 3.065633 4.885045 1.106831 3.637564 3.770718 5.092643 4.613099 4.772813 6.143791 2.190417 8.275775 8.488630 4.496951 3.691807 3.095967 2.517459 5.300012 4.706387 1.777324 0.000000 2.972821 4.562689 2.865149 4.456842 2.402807 6.086468 3.771670 6.058782 4.664423 2.588165 5.366391 3.345422 5.868620 5.181113 3.488164 6.575242 5.016211 2.169848 3.905281 2.176547 1.093794 3.439921 7.897615 6.219108 5.625806 4.208277 5.786688 6.672366 5.169862 6.261025 6.034538 6.942166 4.089705 5.325944 0.000000 2.944637 5.442685 4.359554 2.557690 6.076765 2.441162 6.098905 3.791806 4.651803 5.375549 2.616583 3.843980 5.061352 5.902303 3.499816 6.342212 5.992303 3.917331 2.179534 2.174489 3.437545 1.095174 7.077023 7.515810 6.296098 6.546454 4.379816 5.468370 6.546683 6.536967 6.265674 7.117593 5.695996 5.553027 4.343328 0.000000 9.562206 12.189832 10.247676 9.673993 8.029925 5.675853 5.990423 4.808828 4.198116 6.766091 5.176169 10.418577 2.800953 4.691447 5.287255 2.202511 6.066808 6.472623 5.649258 7.816188 7.651097 6.934931 1.106168 6.791533 12.908976 12.566961 3.092785 2.595128 4.982852 4.086258 3.118053 2.553493 6.812143 6.111336 8.545456 7.404598 0.000000 8.644101 11.442824 9.196323 8.654438 7.652974 5.152037 5.633592 4.961818 4.184085 6.365843 4.865274 9.763594 2.816074 5.089215 4.915439 2.202452 6.517910 5.981282 5.124801 7.041461 6.980523 6.208408 1.105866 7.508727 12.385437 11.827551 2.550492 3.168285 5.271398 4.853078 2.552633 3.107343 7.023927 6.612792 7.846309 6.627212 1.786833 0.000000 9.820335 12.517278 10.229491 10.046234 7.842266 6.693886 5.618705 6.055781 4.697980 6.617837 6.180970 10.837810 3.509162 5.133374 5.705931 2.192999 6.656475 6.611141 6.286800 8.125481 7.786132 7.466826 1.104310 7.338709 13.418634 12.686162 3.755642 3.806029 5.045423 4.737926 2.543300 2.509281 7.247918 6.962372 8.538065 8.045764 1.785736 1.784649 0.000000 9.107307 10.468237 9.822077 10.000288 5.722535 7.458835 5.112714 5.314028 4.158255 5.234941 6.199656 8.818489 4.927638 2.811755 5.027365 5.372530 2.201848 5.446716 6.035873 7.379638 6.624808 7.159802 6.555252 1.106036 10.418855 10.414504 5.928712 4.669245 3.192695 2.526153 5.890816 4.674632 3.100425 2.546026 7.149041 8.000908 6.400273 7.358309 7.090063 0.000000 8.656784 9.906707 9.095713 9.770156 4.431619 7.995349 4.082933 6.109289 4.227202 4.203670 6.704588 8.390416 5.281478 2.798650 4.886935 5.511709 2.200916 4.843199 6.140138 7.007220 5.981144 7.110261 6.899851 1.105841 9.989433 9.550610 6.243025 5.394813 2.611179 3.062218 5.702177 4.811159 2.545745 3.115344 6.270430 8.088267 7.022362 7.676416 7.310791 1.789112 0.000000 8.462352 9.377283 9.128180 9.526813 5.065389 7.801156 5.213155 5.825042 4.719655 4.946512 6.532901 7.872826 5.853127 3.505578 5.146014 6.484244 2.193614 5.182839 6.118520 6.929463 6.102657 6.972678 7.826316 1.104197 9.153770 9.203790 6.717436 5.768175 3.814005 3.739593 6.802047 5.932120 2.495653 2.543445 6.444563 7.837499 7.804178 8.509792 8.417451 1.785085 1.784451 0.000000 4.454744 2.441522 5.098970 5.403587 6.691160 8.132653 8.462259 8.178740 8.322685 7.175528 7.704341 2.614350 9.549909 8.643544 7.156978 10.741378 7.665962 6.441196 6.857850 5.153492 5.399439 5.962000 11.994325 8.560608 1.099790 3.087082 9.439955 9.906527 9.058726 9.538424 10.551284 11.044676 6.795381 7.389955 5.164748 6.126581 12.323481 11.918715 12.858760 9.445409 9.014847 8.123044 0.000000 5.279209 2.460253 5.606632 6.058174 8.042991 9.528686 9.912073 9.828179 9.967353 8.620452 9.241040 3.685045 11.163454 10.353572 8.735371 12.319196 9.432534 7.936557 8.370090 6.429071 6.751288 7.316290 13.546738 10.325867 1.100180 3.015786 10.970209 11.577541 10.708811 11.281846 12.047883 12.675766 8.522381 9.194687 6.368181 7.357614 13.932238 13.397659 14.392948 11.237741 10.720325 9.882952 1.827084 0.000000 4.606911 2.430965 5.432396 5.034133 8.082198 8.182164 9.656502 8.626971 9.214548 8.398820 8.030946 3.023459 10.278366 9.748523 7.982208 11.559863 8.883990 7.451007 7.371664 5.688975 6.317490 6.288171 12.674831 9.910554 1.097810 3.879245 10.001393 10.592904 10.262535 10.590657 11.398671 11.992998 8.106639 8.466485 6.228282 6.134551 12.973136 12.463679 13.596887 10.714374 10.455985 9.530447 1.808460 1.816824 0.000000 4.144771 2.475856 3.860263 5.565904 5.365988 8.807592 7.416191 8.885171 8.179136 6.155779 8.266962 2.991819 9.482093 8.454954 6.986022 10.373081 7.705797 5.838718 7.044014 4.909146 4.677684 6.162412 11.715008 8.580737 2.929459 1.099868 9.400695 10.096916 8.546524 9.501452 9.926625 10.654310 6.653101 7.804012 3.934625 6.613954 12.257341 11.656391 12.415606 9.609563 8.716013 8.306716 2.705405 3.080242 3.974754 0.000000 3.414346 2.413464 2.523208 4.762145 5.496105 8.595366 7.305843 9.044235 8.229173 6.139516 8.213889 3.097393 9.387446 8.739969 6.950958 10.172728 8.291505 5.778530 6.914272 4.550192 4.461364 5.879110 11.413615 9.343028 3.832558 1.100435 9.146066 10.132632 8.758627 9.812838 9.591685 10.593782 7.266304 8.442972 3.657887 6.265382 12.068669 11.221202 12.064848 10.349714 9.416729 9.265398 3.973342 4.054213 4.695203 1.815326 0.000000 4.770526 2.494383 4.180473 5.920060 6.903692 9.905029 8.882717 10.299279 9.705071 7.665051 9.544858 3.901144 10.922590 10.112699 8.438983 11.794057 9.457355 7.307693 8.342855 6.031434 6.020785 7.276558 13.064951 10.386602 3.228585 1.100947 10.716666 11.584125 10.185115 11.168482 11.275411 12.165766 8.413897 9.531941 5.260083 7.550515 13.660388 12.898624 13.753353 11.410115 10.506352 10.135115 3.591974 2.943432 4.188208 1.831719 1.827304 0.000000 C14H22N4O6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.30299999999977 AuxInfo=1/0/N:23,24,25,26,16,17,13,14,21,22,20,18,19,15,12,9,10,11,5,7,6,8,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(17,18)(19,20,21,22)(23,24)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1,23.1,24.1,25.3/rA:48SS3O1O1O1O1O1O1NNNN2CCC3CCC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;;;s5s7;s6s8;s1s2;s9;s9;s9;s13;s14;s10s15;s11s15;s1;s18s20;s19s20;s16;s17;s2;s2;s13;s13;s14;s14;s16;s16;s17;s17;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2704224 0.0942111 0.0839395 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= 21736 NPrTT= 108490 LenC2= 17416 LenP2D= 51470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.36D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 301 303 303 303 303 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2009.85772901185 -2009.88178278619 -0.024053774340 -1993.50783925053 16.373943535663 -2009.57364871743 -16.065809466906 -2002.59242883879 6.981219878642 -2010.69161228540 -8.099183446615 -2008.27831918478 2.413293100622 -2007.57859743989 0.699721744889 -2010.63036299960 -3.051765559706 -2009.42362601376 1.206736985843 -2011.00148794544 -1.577861931684 -2011.02849533397 -0.027007388533 -2011.06119959655 -0.032704262579 -2011.06812912819 -0.006929531643 -2011.06895125714 -0.000822128945 -2011.06899769600 -0.000046438856 -2011.06902864728 -0.000030951284 -2011.06903293524 -0.000004287956 -2011.06910686568 -0.000073930442 -2011.06882362467 0.000283241005 -2011.06911602857 -0.000292403897 -2011.06913235456 -0.000016325990 -2011.06913280113 -0.000000446567 -2011.06913475293 -0.000001951804 -2011.06913499774 -0.000000244804 -2011.06913501400 -0.000000016265 -2011.06913501832 -0.000000004322 -2011.06913502043 -0.000000002110 -2011.06913502066 -0.000000000228 -2011.06913502071 -0.000000000045 -2011.06913502061 0.000000000103 -2011.06913502 31 2.003493432402e+03 -1.040560463762e+04 3.553229900132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 939524096 MDV= 939313243 LenX= 939313243 LenY= 939210402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D+03 1.95D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.55D+03 9.80D+00. 144 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 2.61D+00 1.41D-01. 144 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 2.59D-03 3.61D-03. 103 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 5.02D-07 5.40D-05. 19 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 5.50D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-14 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 701 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.313 -16.571 274.402 4.686 -16.718 201.615 710.808 -30.522 674.513 61.718 -72.293 445.928 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8464.100S 2017-09-25T03:37:26.000+02:00 -88.28987 -88.21281 -18.80972 -18.80866 -18.80732 -18.80599 -18.75422 -18.75372 -14.21986 -14.21895 -14.05922 -14.02995 -10.01085 -9.99449 -9.99333 -9.97144 -9.96868 -9.96246 -9.96019 -9.95417 -9.94951 -9.94679 -9.91170 -9.90920 -9.89707 -9.89556 -7.88083 -7.81062 -5.90022 -5.89931 -5.89817 -5.83027 -5.83012 -5.82297 -1.11693 -1.11549 -0.96094 -0.96065 -0.95933 -0.90578 -0.86430 -0.83988 -0.83689 -0.78008 -0.75824 -0.73294 -0.73230 -0.71450 -0.68965 -0.67563 -0.66170 -0.64667 -0.64337 -0.60917 -0.58253 -0.56029 -0.55329 -0.54008 -0.53697 -0.50507 -0.50086 -0.48174 -0.47894 -0.47406 -0.46885 -0.46145 -0.45567 -0.45203 -0.44791 -0.44589 -0.44024 -0.43793 -0.42775 -0.42219 -0.41589 -0.40823 -0.40085 -0.39520 -0.39056 -0.38182 -0.37760 -0.37619 -0.36808 -0.36304 -0.35606 -0.35267 -0.33676 -0.32940 -0.31959 -0.31545 -0.30907 -0.30320 -0.29989 -0.29393 -0.28404 -0.27408 -0.27207 -0.26917 -0.26226 -0.24415 -0.24326 -0.24246 -0.23855 -0.23103 -0.22801 -0.20940 -0.19910 -0.14779 -0.14040 -0.09138 -0.08203 -0.07005 -0.06702 -0.04615 -0.04466 -0.01666 0.01346 0.02717 0.03291 0.05063 0.06147 0.06376 0.06870 0.07177 0.07473 0.09667 0.09783 0.10065 0.10511 0.10694 0.11523 0.12358 0.12620 0.12981 0.13533 0.13885 0.14376 0.14961 0.15247 0.15599 0.15864 0.16212 0.16492 0.16537 0.17169 0.17495 0.18559 0.18728 0.18969 0.19802 0.19927 0.20550 0.20807 0.21506 0.22358 0.22545 0.23068 0.23847 0.24139 0.24183 0.24717 0.25382 0.25813 0.26198 0.26379 0.26742 0.26931 0.27491 0.28400 0.28857 0.29457 0.29980 0.30970 0.31513 0.32737 0.33577 0.34414 0.34535 0.35095 0.36024 0.36480 0.37443 0.37635 0.38458 0.39200 0.40101 0.40664 0.42027 0.42766 0.43573 0.45049 0.45625 0.46161 0.47098 0.48052 0.48405 0.50346 0.50834 0.51563 0.52328 0.53297 0.54080 0.54503 0.55694 0.56024 0.57181 0.57684 0.58158 0.59036 0.60033 0.60838 0.61308 0.61557 0.62765 0.64425 0.65072 0.66277 0.66485 0.68637 0.69013 0.70791 0.71037 0.74124 0.74978 0.75427 0.76628 0.77827 0.78546 0.79688 0.80513 0.81778 0.82882 0.83382 0.84028 0.84690 0.85893 0.86858 0.87206 0.87784 0.88436 0.89618 0.90482 0.91396 0.94780 0.96308 0.97352 0.98035 0.99945 1.00758 1.01006 1.02385 1.02732 1.03343 1.04003 1.04789 1.05540 1.07218 1.07944 1.08204 1.08694 1.09033 1.10035 1.11928 1.13502 1.14126 1.14476 1.14824 1.15895 1.18200 1.19556 1.23149 1.24475 1.26634 1.27749 1.29960 1.35691 1.38191 1.38434 1.41928 1.44652 1.53936 1.55664 1.61269 1.62223 1.71902 1.72225 5.03508 5.05468 5.07294 5.10154 5.12646 5.16576 7.34225 7.43006 22.25880 22.47053 22.48850 22.52174 22.52759 22.54832 22.57624 22.59870 22.60646 22.64566 22.65178 22.65645 22.67268 22.75032 31.31290 31.35093 31.36752 31.55070 41.42687 41.45157 41.45861 41.46319 41.53079 41.53775 191.58039 191.68290 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S S O O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.902970 0.547317 -0.562763 -0.521458 -0.203416 -0.184987 -0.209870 -0.200807 -0.135393 -0.006662 -0.001019 -0.577068 -0.391490 -0.355501 0.273083 -0.353468 -0.386792 0.295463 0.289009 -0.064596 -0.364840 -0.407218 -0.682845 -0.683973 -0.769319 -0.783095 0.230189 0.247632 0.262716 0.217389 0.228703 0.211701 0.228156 0.228228 0.315974 0.337275 0.212118 0.217141 0.227555 0.209880 0.219522 0.227384 0.300101 0.257725 0.299514 0.273693 0.328501 0.257643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S S O O O O O O N N N N C C C C C C C C C C C C C C 0.902970 0.547317 -0.562763 -0.521458 -0.203416 -0.184987 -0.209870 -0.200807 -0.135393 -0.006662 -0.001019 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9453 20.9277 24.4798 38.7936 41.9605 48.9188 56.8761 71.5274 80.1021 80.9820 84.9684 95.3516 105.4753 111.9343 127.1378 136.8395 152.6020 164.3234 165.5409 177.0837 186.1433 191.1905 203.5804 214.5410 219.5979 229.4972 247.7693 250.1872 256.4504 278.9139 283.6924 309.6915 321.6236 326.5004 356.2099 378.1439 380.4111 410.8794 414.2553 436.6052 465.3499 498.8788 536.1959 551.4053 563.8790 596.0811 623.3874 629.7635 644.1386 653.2063 666.1644 686.1316 698.6446 729.9809 749.5925 754.6640 757.5883 782.1422 816.6332 861.7562 873.7674 878.5535 899.3067 910.6371 912.9762 928.4669 948.5720 958.5205 967.1007 978.6365 1006.7752 1042.7411 1052.7258 1054.5378 1082.5646 1088.2716 1106.8715 1115.3635 1121.5025 1148.5227 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