Gaussian 16 GINC-DOBBY FEDERICA Molecule Name ES64L-G16RevC.02 15-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 48 48 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(modredundant,tight) geom=checkpoint guess=read scrf=(cpcm,solvent=water,read) iop(7/90=-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 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,26,29,32,24,27,25,28,23,31,30,21,19,20;35;36;39;42/E:3*(3,4);(2,3,4)(5,6)(7,8);;;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,7-1,8.1,12.4,13.4,14.4;;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4P4COOOO1O1O1OOOO1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20s21;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.9007,62.3591,122.2762;124.0911,63.6408,122.6157;124.6699,64.5226,123.3115;122.9129,63.6891,122.1595;124.3818,61.461,122.6342;125.8996,62.3761,122.7289;129.031,55.066,123.7959;129.582,55.1206,122.3789;128.952,55.866,121.5774;130.6416,54.4771,122.1241;129.2698,56.0174,124.2878;129.4912,54.2561,124.3717;130.5805,59.0692,124.73;129.1036,59.3345,124.358;128.7747,59.1522,123.1359;128.3561,59.729,125.2752;131.1694,59.9841,124.5804;131.0308,58.2819,124.1157;129.6245,57.8298,116.6974;127.6074,55.7476,117.5625;126.1934,57.676,119.4203;130.9521,55.596,116.222;130.5517,56.8641,115.7151;130.2194,57.7971,118.1001;128.6839,55.4142,118.6113;125.4646,58.7692,118.6695;129.4757,59.123,115.9594;127.2261,54.6586,116.599;127.6831,57.9924,119.7322;128.1904,57.0351,116.6664;126.3047,56.3592,118.2457;125.4528,57.0042,120.5767;130.1311,55.078,116.7236;131.772,55.7053,116.9436;129.384,56.9681,119.867;131.1897,55.5965,119.7696;131.0303,55.0728,120.6122;130.6202,55.1655,119.1021;125.8968,58.4106,122.9615;126.8258,58.7172,122.9517;125.7941,57.9141,122.1125;130.3883,58.3179,121.1882;129.7725,58.6363,121.9315;131.0478,57.7712,121.6423;131.2841,54.9828,115.4104;127.9657,54.9695,123.8246;130.6313,58.798,125.7639;125.0126,62.2416,121.2187;/R:/0/N:7,22,8,35,10,36,42,26,32,27,28,23,9,29,24,25,31,30,21,19,20;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,19.4,20.4,21.4;2*2.3,3.1,4.1; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3623021.inp" -scrdir="/tmp/" oldchk=cluster_model_staffetta_prot_ener_opt_freq_reag_deprot.chk chk=cluster_model_staffetta_prot_ener_opt_freq_reag_deprot2.chk nproc=16 mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(modredundant, 1/7=10,18=120,19=15,26=6,29=2,38=1,40=2/1,3 2/9=110,12=2,15=1,40=1/2 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2103,71=1,72=1,74=-5,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,14=-2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1,90=-1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Molecule Name Redundant internal coordinates found in file. (old form). 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 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 7 7 7 8 8 9 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 29 32 35 36 36 39 39 42 42 2 5 6 3 4 16 8 11 12 9 10 35 37 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 31 32 23 33 34 35 35 35 41 42 37 38 40 41 43 44 1.5536 1.0972 1.0969 1.2635 1.2644 6.3579 1.5214 1.0974 1.0951 1.263 1.2656 2.0801 1.6709 1.546 1.0983 1.0954 1.2787 1.2472 2.0053 1.6469 1.6605 1.524 1.4963 1.6399 1.5394 1.5032 1.6735 1.593 1.5133 1.5545 1.768 1.5287 1.4232 1.0926 1.0977 2.1229 2.1169 1.9901 1.8174 2.1392 1.0048 0.9776 0.9783 0.9889 1.0164 0.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 14 14 14 17 17 18 13 13 15 14 14 40 3 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 31 23 23 23 33 33 34 19 19 20 21 19 20 21 9 9 9 24 24 24 25 29 37 10 40 15 32 35 35 43 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 13 13 13 13 13 13 14 14 14 15 15 15 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 29 30 31 32 35 35 35 35 35 35 35 35 36 37 39 40 41 42 42 42 5 6 48 6 48 48 3 4 4 16 11 12 46 12 46 46 9 10 10 35 37 17 18 47 18 47 47 15 16 16 40 43 43 14 24 27 30 27 30 30 28 30 31 30 31 31 29 31 32 31 32 32 33 34 45 34 45 45 22 35 35 35 20 21 41 25 29 42 25 29 42 29 42 38 36 41 39 39 43 44 44 110.9489 111.809 111.1673 107.9845 106.3901 108.3235 117.2219 115.9886 126.7895 84.8071 107.9094 111.3497 112.876 108.3073 106.4306 109.7327 115.5719 118.1981 126.1533 136.9701 101.2827 109.6665 112.4063 108.7463 107.5686 108.4942 109.8847 116.8225 116.7352 126.4282 111.635 126.0001 116.9797 111.0282 108.303 105.4484 101.2631 120.7518 110.3854 108.8171 117.2025 106.7251 111.275 107.6057 110.2182 102.6602 114.4574 103.8076 117.3529 102.9762 113.6973 101.8788 111.9996 110.8252 109.1309 107.8604 108.039 108.8984 117.6821 128.3764 118.4515 136.7085 131.8667 128.486 109.166 91.7292 98.6766 85.6372 85.589 94.5313 94.7562 93.1493 96.795 104.5013 168.9637 104.3244 171.8551 175.1328 111.4018 104.6425 104.2552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A82 A83 A84 A85 9 25 9 25 35 35 35 35 24 42 24 42 25 9 25 9 -1 -1 -2 -2 177.3182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3664 193.0979 170.3257 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 5 5 6 6 48 48 1 4 2 11 11 12 12 46 46 7 10 7 9 8 8 8 8 17 17 18 18 47 47 13 13 16 16 13 15 14 43 24 27 30 23 27 30 23 24 27 28 30 31 25 28 31 25 28 30 26 31 32 26 29 32 26 29 31 33 34 45 19 19 19 20 20 20 21 21 21 21 21 9 9 24 24 29 29 38 41 40 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 29 29 29 29 32 35 35 35 35 35 35 36 39 39 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 35 35 35 37 14 14 14 14 14 14 15 15 15 15 16 16 40 40 23 23 23 24 24 24 30 30 30 25 25 25 30 30 30 31 31 31 29 29 29 31 31 31 32 32 32 23 23 23 35 35 35 35 35 35 35 35 35 35 41 42 42 42 42 42 42 37 40 41 3 4 3 4 3 4 16 16 14 9 10 9 10 9 10 35 35 37 37 25 29 42 36 15 16 15 16 15 16 40 43 40 43 3 3 39 39 22 22 22 35 35 35 20 20 20 35 35 35 19 19 19 21 21 21 35 35 35 20 20 20 41 41 41 19 19 19 25 29 42 9 24 29 9 24 25 42 39 43 44 43 44 43 44 10 15 32 122.3649 -57.7119 1.748 -178.3288 -119.4545 60.4687 -22.9872 157.099 69.9498 -72.9643 104.0482 168.301 -14.6866 44.3574 -138.6301 152.2208 -24.518 -168.6537 8.0083 97.2556 -169.2928 -73.0702 34.1251 88.2726 -90.4518 -31.3361 149.9394 -153.2362 28.0393 154.2135 1.1581 -27.2023 179.7423 135.6582 -42.927 -49.4397 106.2702 44.2054 174.7595 -71.8967 -112.9341 125.5137 -2.9119 84.7819 -29.7757 -164.4369 174.2594 53.6256 -57.6339 3.9249 -122.6691 121.0421 49.5629 -178.6637 -64.2649 -145.7072 -33.7529 75.6267 114.0579 -5.5553 -123.5851 -89.8083 47.5928 157.6473 44.1173 -76.3855 163.6983 38.5186 -54.2992 -151.5199 125.8993 -67.1985 27.1092 -68.2029 109.8494 24.0303 -154.8025 129.8846 -54.9289 57.1422 138.4578 -109.4711 43.3085 155.3796 -115.3696 -108.6348 -167.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. NBasis= 502 RedAO= T EigKep= 3.61D-03 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 Berny optimization. local minimum Step number 154 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00043 0.00100 0.00122 0.00211 0.00255 0.00317 0.00359 0.00549 0.00664 0.00785 0.01074 0.01138 0.01461 0.01590 0.02047 0.02768 0.02919 0.03188 0.03284 0.03456 0.03776 0.04088 0.04204 0.04759 0.05065 0.05425 0.05706 0.06077 0.06332 0.06589 0.06713 0.07226 0.07451 0.07790 0.08075 0.08148 0.08473 0.09228 0.09912 0.10314 0.10663 0.11054 0.11345 0.11717 0.12102 0.12219 0.12476 0.13167 0.13337 0.13857 0.14115 0.14346 0.14639 0.14892 0.15335 0.15535 0.15704 0.15932 0.16020 0.16058 0.16140 0.16312 0.16437 0.16697 0.16785 0.17227 0.17499 0.17690 0.18350 0.19778 0.20726 0.21340 0.21747 0.21951 0.23541 0.23677 0.25298 0.25787 0.26299 0.27887 0.30288 0.32781 0.33824 0.33853 0.33970 0.34330 0.34370 0.34705 0.35050 0.35286 0.35497 0.37009 0.39529 0.39835 0.41379 0.43781 0.46307 0.48655 0.49674 0.51532 0.53106 0.54037 0.54999 0.59247 0.61700 0.66207 0.68345 0.71556 0.74009 0.75012 0.75697 0.77197 0.77943 0.81583 0.87101 1.89308 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -5.81175575e-11 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000044 0.000008 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.814652e-11 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 1 1 1 2 2 3 7 7 7 8 8 9 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 29 32 35 36 36 39 39 42 42 2 5 6 3 4 16 8 11 12 9 10 35 37 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 31 32 23 33 34 35 35 35 41 42 37 38 40 41 43 44 1.5581 1.0947 1.0977 1.2643 1.263 6.8838 1.5127 1.0971 1.0985 1.2557 1.2789 2.1271 1.7476 1.5454 1.0982 1.0942 1.2786 1.2477 1.9813 1.6587 1.6606 1.5245 1.4968 1.6399 1.5371 1.5033 1.6742 1.5945 1.5138 1.556 1.7623 1.5288 1.4239 1.0923 1.0976 2.1183 2.1191 1.9863 1.8011 2.1224 0.9936 0.9765 0.9792 0.9905 1.0134 0.9823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 14 14 14 17 17 18 13 13 15 14 14 40 3 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 31 23 23 23 33 33 34 19 19 20 21 19 20 21 9 9 9 24 24 24 25 29 37 10 40 15 32 35 35 43 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 13 13 13 13 13 13 14 14 14 15 15 15 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 29 30 31 32 35 35 35 35 35 35 35 35 36 37 39 40 41 42 42 42 5 6 48 6 48 48 3 4 4 16 11 12 46 12 46 46 9 10 10 35 37 17 18 47 18 47 47 15 16 16 40 43 43 14 24 27 30 27 30 30 28 30 31 30 31 31 29 31 32 31 32 32 33 34 45 34 45 45 22 35 35 35 20 21 41 25 29 42 25 29 42 29 42 38 36 41 39 39 43 44 44 112.0608 110.1128 110.3435 108.5853 108.8647 106.7088 115.7987 117.3013 126.8997 59.5674 107.6888 109.0051 117.0504 105.9008 107.6027 109.0231 119.2398 116.0669 124.685 124.5158 98.917 109.916 112.5327 107.8659 108.2054 108.2145 110.0251 116.9294 116.7138 126.3555 111.6968 124.1094 117.1923 105.9945 108.9169 105.273 101.2295 120.4787 110.3182 108.8025 117.3988 106.7499 111.4912 107.5298 110.0158 102.44 114.2269 103.7997 117.1612 103.2193 113.8801 101.9851 112.0118 110.7244 109.43 107.4475 108.3404 108.7962 118.1545 128.7382 118.3761 136.9105 131.9464 129.3329 116.6718 85.6258 97.5852 86.1166 86.0472 95.3632 98.8397 93.4899 101.0091 106.6357 160.9295 103.6781 168.7737 175.4331 109.2954 97.4421 102.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A82 A83 A84 9 25 9 35 35 35 24 42 24 25 9 25 -1 -1 -2 171.6729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7423 192.4958 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 5 5 6 6 48 48 1 4 2 11 11 12 12 46 46 7 10 7 9 8 8 8 8 17 17 18 18 47 47 13 13 16 16 13 15 14 43 24 27 30 23 27 30 23 24 27 28 30 31 25 28 31 25 28 30 26 31 32 26 29 32 26 29 31 33 34 45 19 19 19 20 20 20 21 21 21 21 21 9 9 24 24 29 29 38 41 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 29 29 29 29 32 35 35 35 35 35 35 36 39 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 35 35 35 37 14 14 14 14 14 14 15 15 15 15 16 16 40 40 23 23 23 24 24 24 30 30 30 25 25 25 30 30 30 31 31 31 29 29 29 31 31 31 32 32 32 23 23 23 35 35 35 35 35 35 35 35 35 35 41 42 42 42 42 42 42 37 40 3 4 3 4 3 4 16 16 14 9 10 9 10 9 10 35 35 37 37 25 29 42 36 15 16 15 16 15 16 40 43 40 43 3 3 39 39 22 22 22 35 35 35 20 20 20 35 35 35 19 19 19 21 21 21 35 35 35 20 20 20 41 41 41 19 19 19 25 29 42 9 24 29 9 24 25 42 39 43 44 43 44 43 44 10 15 178.1748 -2.0184 57.2019 -122.9913 -60.3354 119.4714 -43.9733 136.2414 111.7712 -120.8968 58.1047 124.6472 -56.3513 0.3862 179.3877 153.1181 -25.7911 158.5847 -22.4748 134.4297 -132.6239 -32.0179 72.9516 96.6293 -82.9772 -24.0397 156.3538 -145.59 34.8035 141.8031 -7.908 -38.6333 171.6556 132.6256 -46.9389 -79.2916 72.7077 45.5239 176.0193 -70.7245 -111.0207 127.3243 -0.7527 85.2483 -29.9637 -164.185 174.8332 54.1503 -56.9665 2.7227 -124.0786 119.9924 47.1114 179.1622 -66.719 -143.6873 -31.7008 78.0103 115.2793 -4.1761 -122.5339 -105.0284 31.9873 142.4529 42.5076 -77.4088 162.6732 36.2844 -56.8569 -158.9037 126.0209 -66.4749 28.6687 -65.2327 107.1639 20.8127 -152.7281 176.5279 -62.9754 43.6012 131.2823 -122.1412 34.0079 140.5844 -111.1154 -106.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Water 4.000000 1.777849 0.000000 1.553568 0.000000 2.409524 1.263490 0.000000 2.394542 1.264411 2.260229 0.000000 1.097232 2.199186 3.148767 2.710562 0.000000 1.096897 2.209741 2.541435 3.311904 1.774914 0.000000 8.518115 9.966113 10.425038 10.698923 7.991346 8.023855 0.000000 8.620978 10.139072 10.648776 10.860234 8.204217 8.144047 1.521374 0.000000 7.685141 9.227903 9.812228 9.900014 7.301255 7.281803 2.359747 1.262962 0.000000 9.752286 11.274963 11.746633 12.024774 9.392622 9.232932 2.394982 1.265596 2.254496 0.000000 7.959420 9.366487 9.718560 10.187955 7.500683 7.363512 1.097371 2.132039 2.733188 2.989312 0.000000 9.545795 10.968940 11.391666 11.711066 9.002011 9.029565 1.095085 2.174133 3.269709 2.534586 1.777184 0.000000 7.007478 8.214731 8.166219 9.313584 6.966880 6.070463 4.393084 4.702774 4.780301 5.280335 3.350621 4.947833 0.000000 5.580853 6.834041 6.904245 7.881608 5.457908 4.708531 4.306025 4.680083 4.448089 5.563344 3.322020 5.093251 1.545999 0.000000 5.102034 6.507972 6.761720 7.476419 4.987978 4.338777 4.147155 4.180797 3.641377 5.134802 3.376249 5.100291 2.410195 1.278652 0.000000 5.277397 6.369057 6.357879 7.417407 5.076406 4.418673 4.938387 5.579325 5.380666 6.537243 3.947884 5.661961 2.383350 1.247173 2.254840 0.000000 7.088552 8.205753 8.028252 9.367955 7.213998 6.076256 5.419973 5.569570 5.558202 6.053023 4.407772 5.972443 1.098292 2.176979 2.917797 2.909023 0.000000 7.588548 8.895372 8.947336 9.948136 7.517443 6.709333 3.800512 3.887099 4.074455 4.312161 2.873784 4.317800 1.095436 2.209333 2.609179 3.254620 1.769897 0.000000 8.599568 9.970640 10.634298 10.450478 8.713137 8.421633 7.640735 6.294580 5.303118 6.459460 7.811857 8.466696 8.183730 7.824396 6.627657 8.876626 8.316886 7.564015 0.000000 8.558984 10.010084 10.893993 10.307156 8.292750 8.575856 6.430120 5.243069 4.235664 5.623920 6.932920 7.220667 8.440661 7.828338 6.634476 8.711869 8.937932 7.815809 3.025376 0.000000 5.635471 7.085887 8.021102 7.377155 5.285617 5.755405 5.831789 5.173578 3.941910 6.109802 5.992257 6.861990 7.027107 5.966612 4.758965 6.570487 7.530937 6.768655 4.383039 3.028092 0.000000 10.909273 12.356053 13.015794 12.860054 10.894237 10.669486 7.831724 6.325390 5.723017 6.015230 8.250117 8.387326 9.197153 9.142676 8.074034 10.284976 9.442788 8.338551 2.641656 3.606502 6.099239 0.000000 10.255609 11.631096 12.286318 12.102195 10.347701 10.060753 8.417041 6.956092 6.158069 6.839719 8.709294 9.102982 9.280755 9.104980 7.966314 10.218794 9.418624 8.532925 1.660469 3.650891 5.777839 1.423196 0.000000 8.157242 9.596679 10.158157 10.226435 8.249906 7.813729 6.427564 5.087035 4.174490 5.233822 6.508155 7.238908 6.760484 6.539889 5.411360 7.660646 6.905078 6.089421 1.524040 3.363320 4.238698 2.984786 2.582498 0.000000 8.716376 10.237489 11.007550 10.694280 8.441340 8.554259 5.207949 3.884351 3.012280 4.129288 5.738486 5.930929 7.375297 6.969225 5.869693 7.945596 7.917865 6.635586 3.222227 1.539403 3.460140 3.299418 3.738849 2.880450 0.000000 5.119948 6.418141 7.435144 6.549594 4.913025 5.447814 7.260391 6.635153 5.389448 7.560274 7.322374 8.312436 7.936775 6.776507 5.572457 7.274421 8.304260 7.802701 4.698593 3.866089 1.513285 6.794975 6.183599 4.886466 4.650025 0.000000 8.444272 9.680493 10.310443 10.117413 8.715991 8.318559 8.835630 7.565750 6.514861 7.806853 8.890945 9.718737 8.840088 8.409521 7.210726 9.402356 8.827947 8.345752 1.496324 4.177768 4.984555 3.832518 2.513920 2.625599 4.627525 4.853769 0.000000 9.845559 11.256522 12.202009 11.448686 9.528210 9.944621 7.430949 6.258661 5.405597 6.498073 8.070945 8.105989 9.839612 9.251535 8.082166 10.112433 10.373686 9.170881 3.977259 1.503222 4.258021 3.860507 4.087249 4.589457 2.597138 4.928120 5.039880 0.000000 5.769019 7.288469 8.033301 7.816576 5.599268 5.601634 5.185999 4.342613 3.088073 5.179899 5.212629 6.225279 5.876445 5.021673 3.757922 5.847496 6.294999 5.523284 3.606390 3.122841 1.554509 5.361969 5.063571 3.022412 2.984122 2.579613 4.327362 4.597787 0.000000 8.404618 9.789546 10.611988 10.114493 8.349265 8.398174 7.444087 6.183432 5.105332 6.506780 7.764439 8.293780 8.652868 8.079757 6.832157 9.021966 8.955636 8.069405 1.639873 1.673497 3.461683 3.145643 2.551471 2.598656 2.579362 3.801280 2.551686 2.565550 3.251643 0.000000 7.363027 8.776034 9.745496 8.974907 6.998934 7.514419 6.317467 5.418363 4.283882 6.115006 6.739117 7.218376 8.226332 7.351624 6.149446 8.060840 8.771207 7.777553 3.947296 1.593044 1.768032 5.126000 4.969545 4.172953 2.585958 2.587097 4.787561 2.540209 2.603216 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5.970455 6.232291 6.699241 7.022085 5.943027 4.709075 6.547737 7.528949 6.786548 4.406743 3.034912 0.000000 10.909310 12.341364 12.575567 13.244857 10.940967 10.645562 7.831814 6.388936 5.648895 6.243982 8.481021 8.178853 9.197100 9.124719 8.032528 10.272142 9.467054 8.346712 2.648916 3.607307 6.114392 0.000000 10.246282 11.602388 11.740969 12.555960 10.384853 10.025962 8.409753 6.955082 6.110063 6.875499 8.965795 8.909518 9.275653 9.089124 7.952789 10.194642 9.434228 8.535045 1.660631 3.656293 5.799922 1.423927 0.000000 8.111369 9.527872 9.710380 10.498411 8.248984 7.747038 6.433014 4.999493 4.209053 4.963618 6.801269 7.112477 6.757855 6.519595 5.398679 7.625104 6.918424 6.101324 1.524501 3.364945 4.234110 3.018195 2.592931 0.000000 8.733669 10.258767 10.769700 10.973092 8.503728 8.550948 5.195572 3.970164 2.885738 4.445246 5.966201 5.709959 7.371648 6.938595 5.773258 7.939278 7.929407 6.650443 3.223842 1.537120 3.460298 3.296848 3.735821 2.891186 0.000000 5.119001 6.438279 7.003926 7.058897 4.942377 5.428066 7.198888 6.502539 5.368744 7.335218 7.559044 8.158240 7.913412 6.741589 5.548669 7.221316 8.279188 7.802347 4.718145 3.879841 1.513756 6.815209 6.210614 4.865805 4.651626 0.000000 8.440029 9.648895 9.647706 10.665833 8.753085 8.293961 8.844053 7.485308 6.542916 7.566544 9.210374 9.589661 8.872190 8.438279 7.283216 9.398793 8.874842 8.384743 1.496817 4.178530 5.021107 3.835812 2.511513 2.622863 4.630924 4.886367 0.000000 9.866705 11.292818 11.833619 11.908351 9.593798 9.944302 7.403031 6.385082 5.246747 6.976174 8.270215 7.849058 9.835140 9.220293 7.994888 10.100713 10.383705 9.186371 3.986279 1.503296 4.255756 3.873738 4.108295 4.603816 2.597953 4.940547 5.042611 0.000000 5.767432 7.289490 7.786690 8.060083 5.629370 5.580763 5.120269 4.161920 3.096031 4.835613 5.461959 6.065385 5.849836 4.974622 3.696111 5.794267 6.278408 5.518982 3.656209 3.143036 1.555980 5.395762 5.104469 3.036335 2.991403 2.577905 4.393648 4.613743 0.000000 8.425219 9.806671 10.128865 10.623699 8.414205 8.396350 7.434947 6.184826 5.050127 6.569738 8.042638 8.104886 8.667089 8.080258 6.823345 9.018400 8.982858 8.097415 1.639851 1.674207 3.493975 3.140448 2.550966 2.597952 2.578568 3.837492 2.551826 2.564958 3.306632 0.000000 7.385732 8.817745 9.434327 9.394540 7.066206 7.517038 6.290846 5.442825 4.187667 6.283462 6.977023 7.023872 8.222486 7.325448 6.076211 8.048357 8.771095 7.796467 3.937873 1.594540 1.762347 5.124981 4.968453 4.153721 2.588664 2.582635 4.777144 2.538382 2.604054 2.548661 0.000000 5.734822 7.193639 8.039635 7.584725 5.146755 5.883180 5.148652 4.831757 3.786341 5.944261 5.635199 6.048571 6.945333 5.758554 4.658764 6.187896 7.619556 6.783226 5.781318 3.910553 1.528796 7.165115 7.064709 5.440591 4.105437 2.596448 6.517788 4.923622 2.585394 4.797058 2.561650 0.000000 10.544897 12.014647 12.354044 12.843972 10.474208 10.331132 7.146602 5.773684 4.944748 5.805738 7.883206 7.486063 8.946571 8.768327 7.643956 9.876114 9.332102 8.107813 2.798442 2.739689 5.438562 1.092304 2.094418 3.071053 2.394273 6.271239 4.165710 2.951294 4.871344 2.746769 4.309675 6.358398 0.000000 10.952549 12.397656 12.606417 13.332511 11.007021 10.582724 7.414444 5.935921 5.378098 5.594029 7.990939 7.714714 8.568261 8.661255 7.657378 9.854150 8.805012 7.665217 3.046465 4.212377 6.430916 1.097582 2.082877 2.896978 3.519991 7.241249 4.249294 4.688769 5.486036 3.831986 5.659085 7.420069 1.765431 0.000000 7.413991 8.941132 9.358313 9.763010 7.312604 7.022554 4.379547 3.021321 2.127087 3.320707 4.813275 5.127736 5.430888 5.060891 3.909670 6.146911 5.886805 4.760414 3.294394 3.154270 3.298592 4.198518 4.306006 2.118320 2.119095 4.463871 4.472788 4.548203 1.986322 3.421458 3.528251 4.018869 3.735685 3.984599 0.000000 9.584514 11.101795 11.470723 11.939827 9.488374 9.088738 4.611101 3.128001 2.882969 2.706293 5.136994 4.919065 6.078643 6.247296 5.374596 7.441792 6.529361 5.112494 4.134328 4.228798 5.442786 3.565058 4.301602 2.975599 2.784774 6.653168 5.499095 5.183266 4.267569 4.572128 5.193640 5.991911 3.271267 2.892819 2.292566 0.000000 9.504826 11.026977 11.451764 11.815640 9.346675 8.961867 3.754940 2.320086 2.424854 1.747640 4.253217 4.003646 5.443890 5.694664 4.943084 6.870962 5.998616 4.442574 4.988101 4.795915 5.635248 4.538583 5.277406 3.732828 3.283173 6.943851 6.324567 5.777518 4.462977 5.323656 5.562032 5.958413 4.164368 3.866536 2.552273 0.993643 0.000000 9.732059 11.269225 11.703948 12.054389 9.565207 9.335431 4.703615 3.287878 2.788671 3.184604 5.398617 4.981662 6.735311 6.740612 5.781964 7.883685 7.263789 5.809553 3.991761 3.521493 5.109786 3.207487 4.077377 3.107475 2.048843 6.361533 5.452605 4.333195 4.160088 4.111296 4.593265 5.617489 2.653783 2.785744 2.346621 0.976536 1.580041 0.000000 5.085470 6.513781 7.434592 6.827970 4.383242 4.887805 3.829601 4.129040 3.746703 5.207507 3.828967 4.847610 4.930064 3.608657 2.947972 3.735524 5.734257 5.055694 7.392285 6.106870 3.763161 8.708702 8.721134 6.525895 5.677213 4.700652 8.144615 7.290282 3.775249 6.885830 5.106752 2.789606 8.002458 8.630217 4.696872 6.430312 6.010272 6.394460 0.000000 4.813192 6.277946 7.078087 6.745566 4.289369 4.429106 3.730843 3.836567 3.542174 4.756968 3.560957 4.811005 4.077244 2.726469 1.981322 3.012533 4.820669 4.233793 7.007220 6.115284 3.818812 8.404128 8.366377 6.021503 5.574686 4.728789 7.715135 7.417226 3.459588 6.712584 5.256100 3.209863 7.795135 8.240618 4.261221 6.006122 5.587430 6.105571 0.979216 0.000000 5.132328 6.611041 7.512979 6.969093 4.459406 5.061464 4.128233 4.164487 3.494730 5.290619 4.342646 5.133405 5.535632 4.254447 3.353795 4.536103 6.289510 5.536554 6.696494 5.245977 2.837824 8.055649 8.028875 5.975749 4.978042 3.833938 7.450371 6.402230 3.087777 6.052949 4.155663 1.801116 7.315549 8.080261 4.226654 6.104140 5.813226 5.957511 0.990520 1.548777 0.000000 7.039937 8.490028 8.785817 9.390793 7.076260 6.365440 4.198035 3.016870 2.901301 2.837850 4.139059 5.000260 3.563981 3.541950 2.669500 4.756382 3.860404 2.894869 4.692016 5.258597 4.674735 5.693131 5.717289 3.220809 4.200930 5.657394 5.543384 6.668511 3.171774 5.277536 5.435074 5.202866 5.494913 5.158186 2.122393 3.047482 2.877384 3.674001 4.746693 3.972056 4.684073 0.000000 6.246074 7.692900 8.052046 8.547429 6.237145 5.539927 3.941672 3.059368 2.987447 3.145745 3.721772 4.869461 2.914841 2.600884 1.658661 3.784136 3.305798 2.488876 5.339916 5.643441 4.497382 6.550701 6.514858 3.960010 4.695100 5.444433 6.094010 7.089394 3.109780 5.755914 5.537026 4.838326 6.268760 6.091586 2.636833 3.902015 3.602947 4.426777 3.966623 3.111328 4.038102 1.013376 0.000000 7.792917 9.250677 9.598361 10.096382 7.748350 7.101337 3.592877 2.384603 2.625274 1.928102 3.548080 4.263080 3.422341 3.673646 2.999858 4.908927 3.868233 2.530747 5.253087 5.566010 5.242634 5.825630 6.077042 3.759114 4.310761 6.372404 6.251187 6.884133 3.820507 5.784587 5.854072 5.588196 5.583060 5.187583 2.451458 2.691413 2.246551 3.396830 4.951838 4.239790 4.972751 0.982342 1.561507 0.000000 11.928836 13.350715 13.577383 14.247683 11.954991 11.689701 8.683429 7.267792 6.561703 7.090664 9.377425 8.946928 10.200378 10.166752 9.084702 11.319713 10.471741 9.320541 3.543142 4.326588 7.030575 1.069998 2.046003 4.068776 4.142354 7.690527 4.550565 4.251611 6.412462 3.909740 5.890457 8.053372 1.753155 1.762492 5.235735 4.410710 5.356958 4.006316 9.690520 9.422388 9.018341 6.725790 7.597720 6.806207 0.000000 8.148440 9.595305 10.425439 9.955083 7.534218 7.766571 1.070045 2.214839 2.616618 3.313292 1.748941 1.765754 4.946083 4.477790 4.088349 5.005229 6.001197 4.558602 7.851581 6.296798 5.401154 8.191994 8.711554 6.769191 5.271819 6.803413 9.022638 7.240795 5.021361 7.441551 5.956044 4.530349 7.415325 7.904514 4.654882 5.235972 4.483848 5.176984 3.189655 3.351203 3.479486 4.744099 4.366046 4.307065 9.044819 0.000000 7.595113 8.707659 9.102484 9.322560 7.483602 6.666513 4.512440 4.782144 5.570537 4.611019 3.478152 5.081763 1.070117 2.132639 3.204507 2.518470 1.756636 1.773229 9.184431 9.252830 7.810142 10.069992 10.228490 7.739052 8.143560 8.746009 9.908766 10.608813 6.728066 9.594640 9.003657 7.567431 9.777348 9.419663 6.299076 6.811372 6.079732 7.445072 5.307720 4.564043 6.032287 4.522631 3.883166 4.247816 11.053413 5.052141 0.000000 1.069875 2.175196 2.706204 3.109762 1.760812 1.739234 8.618613 8.305417 7.638496 8.986325 8.414118 9.715382 7.307186 5.947741 5.354040 5.800558 7.333655 7.780181 7.811201 7.916536 5.092314 10.218066 9.471610 7.473926 8.197878 4.344829 7.562341 9.176798 5.243713 7.633500 6.743622 5.393503 9.886233 10.330153 6.981817 9.204217 9.231146 9.310155 5.253513 4.974686 5.106613 6.811429 6.126859 7.634605 11.214190 8.270057 8.005421 0.000000 0.1309410 0.0734752 0.0590821 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 483 483 483 483 483 MxSgAt= 48 MxSgA2= 48. 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. NBasis= 502 RedAO= T EigKep= 3.65D-03 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 486 486 486 486 486 MxSgAt= 48 MxSgA2= 48. 1 -1.19919745e+03 -5.56683636e+02 -1.13705934e+03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6 6 8 8 1 1 6 6 8 8 1 1 6 6 8 8 1 1 15 15 15 6 8 8 8 8 8 8 8 8 8 8 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 -0.001037154 0.000652768 -0.000073141 0.000104766 0.000326138 0.000123916 -0.000047656 0.000091721 -0.000024221 -0.000337851 -0.000044773 0.000058727 -0.000978312 0.000120367 -0.000247169 -0.000000000 -0.000000000 -0.000000000 0.000149735 -0.000093960 0.000347396 -0.000138884 -0.000257667 -0.000205067 -0.000044407 0.000216548 0.000050392 0.000035428 0.000086878 0.000085176 0.000028419 0.000019074 0.000038038 -0.000000000 -0.000000000 -0.000000000 -0.000213810 0.000043418 0.000450620 0.000321350 -0.000167554 -0.000183416 0.000318806 0.000086210 -0.000286837 0.000017361 0.000031778 0.000062185 -0.000043572 -0.000002786 -0.000001944 -0.000102184 -0.000078170 0.000342591 0.000049452 -0.000141752 0.000093760 0.000217353 -0.000516746 -0.000404853 -0.000000000 -0.000000000 -0.000000000 -0.000018194 -0.000102550 -0.000192765 -0.000034829 -0.000047936 -0.000121412 0.000047517 -0.000010944 0.000201153 -0.000060190 0.000089433 -0.000072205 0.000007566 0.000152187 -0.000063793 0.000003790 0.000000288 -0.000010763 -0.000026616 0.000078877 -0.000011671 0.000237205 -0.000046466 -0.000219454 -0.000161139 0.000649917 0.000168540 0.000036991 -0.000263786 0.000364755 -0.000032109 -0.000011579 -0.000024269 -0.000042354 0.000026622 -0.000035035 -0.000000000 -0.000000000 -0.000000000 -0.000190393 0.000059578 0.000213116 -0.000035463 -0.000031282 -0.000458557 0.000081087 -0.000001628 0.000007275 0.000100557 -0.000573239 0.000031649 -0.000026920 0.000516557 0.000323892 -0.000177658 0.000389590 -0.000368028 0.000503641 0.000246371 0.000820157 -0.000605676 -0.000217511 -0.000328863 -0.000050597 0.000013413 -0.000505919 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.001037154 0.000242487 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) Closed 1 1 1 -2931.96608661500 -2931.96608661793 -0.000000002924 -2931.96608661802 -0.000000000097 -2931.96608662 3 2.912498017908e+03 -1.569496294300e+04 5.543430313737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589417188 LenY= 8589164682 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 /opt/share/sw/Gaussian16/g16/l716.exe) PT145251S Tue Oct 15 18:29:27 2024 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 C C O O H H C C O O H H C C O O H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.519345 0.480188 -0.677661 -0.676652 0.133458 0.115097 -0.520158 0.571354 -0.534721 -0.633981 0.172431 0.118152 -0.533725 0.564429 -0.611892 -0.619176 0.139482 0.130825 1.210786 1.250942 1.094302 -0.240375 -0.562540 -0.691685 -0.734137 -0.708214 -0.658980 -0.679954 -0.720883 -0.687176 -0.669334 -0.729863 0.178886 0.144525 0.559348 -0.850614 0.438370 0.450877 -0.961631 0.408569 0.424104 -0.846787 0.484559 0.435427 0.121947 0.170620 0.130452 0.140355 -5.00000 -19.02353 -19.01877 -19.01748 -18.99304 -18.99228 -18.99191 -18.96836 -18.96588 -18.96447 -18.95408 -18.95252 -18.94925 -18.94750 -18.93067 -18.92596 -18.92357 -18.91463 -18.90688 -10.17389 -10.14446 -10.11531 -10.10877 -10.06543 -10.05652 -10.02741 -6.52090 -6.51497 -6.46589 -4.68594 -4.68463 -4.68236 -4.68014 -4.67850 -4.67662 -4.63210 -4.62851 -4.62730 -2.90730 -1.65247 -1.65219 -1.65178 -0.92917 -0.92737 -0.89514 -0.89007 -0.88040 -0.87174 -0.85658 -0.85509 -0.83381 -0.82970 -0.81291 -0.80655 -0.79992 -0.79378 -0.78833 -0.77972 -0.76739 -0.74521 -0.73271 -0.61281 -0.59539 -0.57439 -0.56389 -0.47244 -0.42085 -0.41193 -0.39737 -0.39691 -0.38728 -0.36910 -0.34143 -0.33702 -0.33461 -0.33275 -0.33144 -0.33015 -0.32553 -0.32396 -0.31001 -0.30631 -0.30355 -0.30149 -0.29506 -0.28120 -0.28000 -0.27541 -0.27176 -0.27129 -0.26479 -0.26258 -0.25872 -0.24921 -0.24715 -0.24275 -0.23279 -0.23116 -0.22739 -0.22389 -0.22381 -0.21944 -0.20831 -0.20084 -0.19965 -0.19866 -0.19307 -0.18798 -0.18067 -0.17539 -0.16925 -0.16062 -0.15533 -0.14649 -0.14389 -0.14019 -0.13804 -0.13653 -0.13238 -0.12722 -0.12669 -0.12222 -0.12042 -0.11811 -0.11407 -0.11225 -0.10389 -0.09781 -0.08885 -0.08312 -0.07773 -0.06855 -0.06402 0.14714 0.16898 0.18198 0.19483 0.19981 0.20784 0.21317 0.23642 0.24337 0.24796 0.25903 0.26455 0.26789 0.27716 0.27904 0.28111 0.28730 0.29262 0.29622 0.29782 0.30564 0.30714 0.31510 0.31991 0.32879 0.33082 0.33246 0.33952 0.34915 0.35317 0.35822 0.36131 0.36575 0.36972 0.37637 0.38310 0.38535 0.38779 0.39211 0.39882 0.41596 0.43643 0.44751 0.45631 0.45995 0.46861 0.47994 0.48299 0.49623 0.50498 0.51060 0.52599 0.53115 0.53705 0.54821 0.55744 0.56482 0.57551 0.58138 0.59083 0.59641 0.61712 0.62441 0.64123 0.64556 0.67898 0.68468 0.69283 0.69596 0.69697 0.71026 0.71970 0.72440 0.73077 0.73281 0.73913 0.75177 0.75227 0.75785 0.77030 0.77845 0.78041 0.78217 0.78703 0.79833 0.81160 0.82092 0.82312 0.83091 0.83238 0.84580 0.85769 0.87437 0.88590 0.89274 0.91518 0.94170 0.94212 0.95048 0.95961 0.96297 0.97000 0.97702 0.98090 0.99030 0.99388 0.99536 0.99633 1.00247 1.00607 1.01398 1.01631 1.02416 1.03069 1.03149 1.04041 1.05679 1.06260 1.06577 1.07090 1.07353 1.08686 1.08876 1.09147 1.10514 1.10941 1.11302 1.12044 1.13209 1.13486 1.13640 1.14710 1.14870 1.15241 1.15634 1.16911 1.17431 1.17760 1.18814 1.19158 1.20098 1.20270 1.20903 1.21333 1.21671 1.22209 1.22445 1.22474 1.22993 1.23932 1.24397 1.25004 1.25207 1.25951 1.26838 1.26942 1.28955 1.29249 1.30013 1.30734 1.31196 1.32248 1.32323 1.32523 1.33869 1.34304 1.35120 1.36324 1.36408 1.38036 1.38935 1.39848 1.40509 1.41276 1.43213 1.44106 1.45267 1.46801 1.48122 1.49585 1.51797 1.52841 1.53453 1.54017 1.54072 1.55738 1.55956 1.56110 1.57187 1.59017 1.59720 1.60652 1.62579 1.62657 1.63665 1.64966 1.66488 1.67692 1.69161 1.69483 1.70053 1.71654 1.72281 1.73480 1.73582 1.75431 1.75539 1.77332 1.78378 1.79611 1.82911 1.86284 1.86810 1.86991 1.88776 1.89874 1.90516 1.90726 1.91037 1.91526 1.91719 1.92359 1.92628 1.93494 1.94295 1.94641 1.95154 1.95585 1.95814 1.96035 1.96072 1.96705 1.96865 1.96969 1.97517 1.98092 1.98791 1.98966 1.99510 2.00633 2.00904 2.01163 2.01234 2.01746 2.02191 2.03030 2.03625 2.03715 2.04311 2.05303 2.05477 2.06251 2.06423 2.07762 2.08294 2.09254 2.10232 2.11456 2.12288 2.12452 2.13999 2.15875 2.16684 2.16795 2.17407 2.18726 2.20395 2.22528 2.22934 2.24666 2.25154 2.26123 2.26541 2.27391 2.27762 2.29455 2.31210 2.32007 2.33783 2.34331 2.34939 2.35038 2.36027 2.38305 2.38408 2.39533 2.40258 2.40784 2.42114 2.45860 2.46381 2.48015 2.50271 2.51292 2.51674 2.54241 2.56502 2.56949 2.58117 2.58555 2.59184 2.59695 2.62007 2.62717 2.63068 2.64710 2.65985 2.68547 2.79173 2.80695 2.81210 2.81976 2.84400 2.84885 2.85893 2.87088 2.89796 2.90528 2.92934 2.94175 2.94775 2.98028 2.98862 3.00622 3.01671 3.02240 3.03183 3.05617 3.06969 3.07193 3.08675 3.09959 3.14521 3.23733 3.25704 3.26632 3.66696 3.68544 3.71230 3.94187 3.96590 3.97652 3.98477 4.04040 4.04885 4.07305 4.09109 4.09712 4.12356 4.18296 4.19663 4.24769 4.25765 4.26689 4.28759 4.30365 4.33407 4.37462 4.37960 4.40527 4.50807 4.59287 4.59740 4.61260 4.66832 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 C C O O H H C C O O H H C C O O H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.518305 0.481081 -0.676303 -0.675804 0.118197 0.128980 -0.518520 0.595669 -0.530325 -0.646843 0.163772 0.130027 -0.537560 0.561357 -0.615000 -0.623035 0.136440 0.138187 1.214724 1.245022 1.094610 -0.237834 -0.563800 -0.691463 -0.731523 -0.711812 -0.660725 -0.679735 -0.720957 -0.687559 -0.667674 -0.727919 0.181075 0.146399 0.546896 -0.835728 0.436863 0.448416 -0.960510 0.410672 0.427379 -0.874920 0.482946 0.443496 0.119591 0.171550 0.128546 0.141961 -5.00000 -1.19989360e+03 -5.56790983e+02 -1.13733234e+03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3049.8252 -1415.2215 -2890.8103 4434.0805 -387654.0394 -83836.3894 -348396.4840 -179626.2867 -367048.2148 -170452.7965 -114358.4018 189459.2482 -75100.8464 -179626.2867 -367048.2148 -170452.7965 -49319070.9648 -4991977.3340 -42039713.8067 -10635226.9863 -22819673.1698 -46646876.8647 -44229370.8934 -20554809.4983 -10103600.9991 -21630944.2902 -6280466476.9856 -298731198.7517 -5078939074.3654 -2901674656.7682 -5933675059.7479 -632925688.0307 -601979595.1584 -5336225395.7330 -2481693780.3308 -1350369719.6643 -5620098729.5571 -1219107543.0286 -2747522101.3937 -1281482682.7803 -2608042275.5534 0 -2931.9660866 9.462E-9 4.567E-7 -85022.6688647,140858.3074752,-55835.6386104,-133547.7415868,-272891.3515535,-126727.4765069 C01 [X(C7H18Mg1O19P3)] 10.8542828 -10.5585679 -1.9330349 -0.000000000 -0.000000000 -0.000000000 -0.000000608 -0.000000055 0.000000085 0.000000182 -0.000000587 0.000000152 0.000000336 0.000000072 -0.000000155 0.000000172 0.000000465 -0.000000040 0.000000060 0.000000089 -0.000000055 -0.000000000 -0.000000000 -0.000000000 -0.000000421 -0.000000372 0.000000434 0.000000306 0.000000360 -0.000001653 0.000000466 -0.000000033 -0.000000202 0.000000068 -0.000000252 -0.000000236 0.000000278 -0.000000310 0.000000020 -0.000000000 -0.000000000 -0.000000000 -0.000000446 0.000000078 -0.000001289 0.000000415 0.000000381 0.000002357 -0.000000036 0.000000018 -0.000000125 0.000000038 0.000000205 0.000000147 0.000000063 0.000000222 0.000000355 -0.000000211 0.000000137 0.000000538 -0.000000299 -0.000000486 0.000000106 -0.000000421 -0.000001166 -0.000000725 -0.000000000 -0.000000000 -0.000000000 0.000000529 0.000000026 -0.000000224 -0.000000283 0.000000048 -0.000000273 0.000000048 -0.000000397 -0.000000065 0.000000349 -0.000000076 -0.000000057 -0.000000028 -0.000000009 -0.000000048 0.000000039 0.000000386 0.000000116 -0.000000256 0.000001416 0.000000777 0.000000161 0.000000263 -0.000000418 0.000000282 0.000000116 0.000000916 -0.000000169 0.000000174 -0.000000185 0.000000118 -0.000000077 -0.000000081 0.000000121 0.000000005 -0.000000006 -0.000000000 -0.000000000 -0.000000000 0.000000029 0.000000079 -0.000000089 -0.000000090 0.000000065 0.000000278 -0.000000012 -0.000000252 -0.000000048 -0.000001221 -0.000000425 0.000001120 0.000001132 -0.000000194 -0.000001405 0.000000810 0.000000670 -0.000000408 -0.000000353 -0.000000650 0.000000273 -0.000000468 -0.000000199 -0.000000412 0.000000258 0.000000488 -0.000000326 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,26,29,32,24,27,25,28,23,31,30,21,19,20;35;36;39;42/E:3*(3,4);(2,3,4)(5,6)(7,8);;;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,7-1,8.1,12.4,13.4,14.4;;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4P4COOOO1O1O1OOOO1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20s21;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.9006,62.3591,122.2762;124.1634,63.6935,122.5979;124.7361,64.7482,122.2006;123.066,63.6141,123.2181;124.3688,61.4891,122.6746;125.9127,62.3751,122.7009;129.031,55.0659,123.796;129.6504,55.4673,122.4756;128.9052,55.6748,121.4864;130.9235,55.5888,122.4659;129.316,55.8196,124.5407;129.4849,54.1238,124.1324;130.5805,59.0691,124.73;129.0923,59.2695,124.3649;128.7354,58.9334,123.184;128.3574,59.7513,125.2507;131.1289,60.0109,124.5947;131.0629,58.3016,124.1172;129.591,57.8195,116.6912;127.6125,55.7086,117.5812;126.1725,57.6041,119.4638;130.9521,55.596,116.222;130.5404,56.8635,115.7205;130.1746,57.8275,118.0996;128.7001,55.396,118.6215;125.4303,58.7026,118.7331;129.4162,59.0991,115.9346;127.2284,54.6094,116.6303;127.6554,57.9436,119.7906;128.1748,56.9931,116.6664;126.308,56.3191,118.2653;125.4335,56.9001,120.6019;130.1407,55.0759,116.7361;131.7756,55.7106,116.9385;129.384,56.9681,119.867;131.2253,55.6054,119.7765;131.1999,55.407,120.7499;130.5749,55.0125,119.3533;126.1479,57.5213,123.2259;126.9412,58.0929,123.1723;125.9316,57.3314,122.2782;130.4415,58.1286,121.2952;129.7907,58.484,121.9859;130.8776,57.3847,121.7657;131.2841,54.9828,115.4104;127.9657,54.9695,123.8245;130.6313,58.798,125.7639;125.0126,62.2416,121.2187;/R:/0/N:7,22,8,35,10,36,42,26,32,27,28,23,9,29,24,25,31,30,21,19,20;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,19.4,20.4,21.4;2*2.3,3.1,4.1; Gaussian 16 GINC-DOBBY FEDERICA Molecule Name ES64L-G16RevC.02 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;22,26,29,32,24,27,25,28,23,31,30,21,19,20;35;36;39;42/E:3*(3,4);(2,3,4)(5,6)(7,8);;;;/CRV:2*2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,7-1,8.1,12.4,13.4,14.4;;;;/rA:48nCC3O1O1HHCC3OO1HHCC3O1O1HHP4P4P4COOOO1O1O1OOOO1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;;;;;s19s22;s19;s20;s21;s19;s20;s21;s19s20;s20s21;s21;s22;s22;s9s24s25s29;s35;s36;s36;;s39;s39;s35;s42;s42;s22;s7;s13;s1;/rC:124.9006,62.3591,122.2762;124.1634,63.6935,122.5979;124.7361,64.7482,122.2006;123.066,63.6141,123.2181;124.3688,61.4891,122.6746;125.9127,62.3751,122.7009;129.031,55.0659,123.796;129.6504,55.4673,122.4756;128.9052,55.6748,121.4864;130.9235,55.5888,122.4659;129.316,55.8196,124.5407;129.4849,54.1238,124.1324;130.5805,59.0691,124.73;129.0923,59.2695,124.3649;128.7354,58.9334,123.184;128.3574,59.7513,125.2507;131.1289,60.0109,124.5947;131.0629,58.3016,124.1172;129.591,57.8195,116.6912;127.6125,55.7086,117.5812;126.1725,57.6041,119.4638;130.9521,55.596,116.222;130.5404,56.8635,115.7205;130.1746,57.8275,118.0996;128.7001,55.396,118.6215;125.4303,58.7026,118.7331;129.4162,59.0991,115.9346;127.2284,54.6094,116.6303;127.6554,57.9436,119.7906;128.1748,56.9931,116.6664;126.308,56.3191,118.2653;125.4335,56.9001,120.6019;130.1407,55.0759,116.7361;131.7756,55.7106,116.9385;129.384,56.9681,119.867;131.2253,55.6054,119.7766;131.1999,55.407,120.7499;130.5749,55.0125,119.3533;126.1479,57.5213,123.2259;126.9412,58.0929,123.1723;125.9316,57.3314,122.2782;130.4415,58.1286,121.2952;129.7907,58.484,121.9859;130.8776,57.3847,121.7657;131.2841,54.9828,115.4104;127.9657,54.9695,123.8245;130.6313,58.798,125.7639;125.0126,62.2416,121.2187;/R:/0/N:7,22,8,35,10,36,42,26,32,27,28,23,9,29,24,25,31,30,21,19,20;1,2,3,4;13,14,15,16;39/E:(6,7)(8,9);2*(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,19.4,20.4,21.4;2*2.3,3.1,4.1; Molecule Name Redundant internal coordinates found in file. (old form). 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 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 1 31 31 31 12 16 16 16 16 16 16 16 16 16 16 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 1.0078250 1.0078250 30.9737634 30.9737634 30.9737634 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 23.9850450 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 0 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 1.0000000 1.0000000 12.9400000 12.9400000 12.9400000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 1.0000000 1.0000000 10.8000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "cluster_model_staffetta_prot_ener_opt_freq_reag_deprot2.chk" Berny optimization. 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 1 1 1 2 2 3 7 7 7 8 8 9 10 13 13 13 14 14 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 24 25 29 32 35 36 36 39 39 42 42 2 5 6 3 4 16 8 11 12 9 10 35 37 14 17 18 15 16 40 43 23 24 27 30 25 28 30 31 26 29 31 32 23 33 34 35 35 35 41 42 37 38 40 41 43 44 1.5581 1.0947 1.0977 1.2643 1.263 6.8838 1.5127 1.0971 1.0985 1.2557 1.2789 2.1271 1.7476 1.5454 1.0982 1.0942 1.2786 1.2477 1.9813 1.6587 1.6606 1.5245 1.4968 1.6399 1.5371 1.5033 1.6742 1.5945 1.5138 1.556 1.7623 1.5288 1.4239 1.0923 1.0976 2.1183 2.1191 1.9863 1.8011 2.1224 0.9936 0.9765 0.9792 0.9905 1.0134 0.9823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 14 14 14 17 17 18 13 13 15 14 14 40 3 23 23 23 24 24 27 25 25 25 28 28 30 26 26 26 29 29 31 23 23 23 33 33 34 19 19 20 21 19 20 21 9 9 9 24 24 24 25 29 37 10 40 15 32 35 35 43 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 13 13 13 13 13 13 14 14 14 15 15 15 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 24 25 29 30 31 32 35 35 35 35 35 35 35 35 36 37 39 40 41 42 42 42 5 6 48 6 48 48 3 4 4 16 11 12 46 12 46 46 9 10 10 35 37 17 18 47 18 47 47 15 16 16 40 43 43 14 24 27 30 27 30 30 28 30 31 30 31 31 29 31 32 31 32 32 33 34 45 34 45 45 22 35 35 35 20 21 41 25 29 42 25 29 42 29 42 38 36 41 39 39 43 44 44 112.0608 110.1128 110.3435 108.5853 108.8647 106.7088 115.7987 117.3013 126.8997 59.5674 107.6888 109.0051 117.0504 105.9008 107.6027 109.0231 119.2398 116.0669 124.685 124.5158 98.917 109.916 112.5327 107.8659 108.2054 108.2145 110.0251 116.9294 116.7138 126.3555 111.6968 124.1094 117.1923 105.9945 108.9169 105.273 101.2295 120.4787 110.3182 108.8025 117.3988 106.7499 111.4912 107.5298 110.0158 102.44 114.2269 103.7997 117.1612 103.2193 113.8801 101.9851 112.0118 110.7244 109.43 107.4475 108.3404 108.7962 118.1545 128.7382 118.3761 136.9105 131.9464 129.3329 116.6718 85.6258 97.5852 86.1166 86.0472 95.3632 98.8397 93.4899 101.0091 106.6357 160.9295 103.6781 168.7737 175.4331 109.2954 97.4421 102.956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A82 A83 A84 A85 9 25 9 25 35 35 35 35 24 42 24 42 25 9 25 9 -1 -1 -2 -2 171.6729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7423 192.4958 166.4475 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 5 5 6 6 48 48 1 4 2 11 11 12 12 46 46 7 10 7 9 8 8 8 8 17 17 18 18 47 47 13 13 16 16 13 15 14 43 24 27 30 23 27 30 23 24 27 28 30 31 25 28 31 25 28 30 26 31 32 26 29 32 26 29 31 33 34 45 19 19 19 20 20 20 21 21 21 21 21 9 9 24 24 29 29 38 41 40 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 9 9 9 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 24 24 24 25 25 25 29 29 29 29 32 35 35 35 35 35 35 36 39 39 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 35 35 35 37 14 14 14 14 14 14 15 15 15 15 16 16 40 40 23 23 23 24 24 24 30 30 30 25 25 25 30 30 30 31 31 31 29 29 29 31 31 31 32 32 32 23 23 23 35 35 35 35 35 35 35 35 35 35 41 42 42 42 42 42 42 37 40 41 3 4 3 4 3 4 16 16 14 9 10 9 10 9 10 35 35 37 37 25 29 42 36 15 16 15 16 15 16 40 43 40 43 3 3 39 39 22 22 22 35 35 35 20 20 20 35 35 35 19 19 19 21 21 21 35 35 35 20 20 20 41 41 41 19 19 19 25 29 42 9 24 29 9 24 25 42 39 43 44 43 44 43 44 10 15 32 178.1748 -2.0184 57.2019 -122.9913 -60.3354 119.4714 -43.9733 136.2414 111.7712 -120.8968 58.1047 124.6472 -56.3513 0.3862 179.3877 153.1181 -25.7911 158.5847 -22.4748 134.4297 -132.6239 -32.0179 72.9516 96.6293 -82.9772 -24.0397 156.3538 -145.59 34.8035 141.8031 -7.908 -38.6333 171.6556 132.6256 -46.9389 -79.2916 72.7077 45.5239 176.0193 -70.7245 -111.0207 127.3243 -0.7527 85.2483 -29.9637 -164.185 174.8332 54.1503 -56.9665 2.7227 -124.0786 119.9924 47.1114 179.1622 -66.719 -143.6873 -31.7008 78.0103 115.2793 -4.1761 -122.5339 -105.0284 31.9873 142.4529 42.5076 -77.4088 162.6732 36.2844 -56.8569 -158.9037 126.0209 -66.4749 28.6687 -65.2327 107.1639 20.8127 -152.7281 176.5279 -62.9754 43.6012 131.2823 -122.1412 34.0079 140.5844 -111.1154 -106.2014 176.1541 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00009 0.00031 0.00086 0.00124 0.00138 0.00181 0.00210 0.00295 0.00298 0.00437 0.00516 0.00739 0.00812 0.00858 0.01042 0.01225 0.01326 0.01501 0.01737 0.01969 0.02282 0.02561 0.02612 0.02849 0.03038 0.03232 0.03458 0.03534 0.03739 0.03967 0.04283 0.04335 0.04550 0.05030 0.05256 0.05371 0.05618 0.05976 0.06107 0.06422 0.06501 0.07079 0.07543 0.07644 0.08106 0.08307 0.08424 0.09146 0.09401 0.09747 0.10338 0.11102 0.11456 0.11511 0.11761 0.12288 0.12491 0.12764 0.12871 0.13022 0.13257 0.13459 0.13773 0.13893 0.13970 0.14784 0.15481 0.16044 0.16200 0.16462 0.17282 0.17786 0.18328 0.18364 0.19635 0.19773 0.19875 0.20402 0.21230 0.23040 0.23321 0.24202 0.24909 0.27092 0.27722 0.32720 0.32898 0.33197 0.33363 0.33528 0.33710 0.33949 0.34002 0.34422 0.34763 0.35005 0.36634 0.37841 0.41983 0.43403 0.44614 0.45142 0.46555 0.46896 0.47796 0.48951 0.50215 0.50656 0.54822 0.55936 0.57349 0.59292 0.61993 0.68134 0.72747 0.73727 1.37820 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 79.84 degrees. 1 2 0.00004646 0.00000001 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000239 0.000046 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.560327e-10 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Water 4.000000 1.777849 0.000000 1.558134 0.000000 2.395992 1.264262 0.000000 2.414166 1.262998 2.260745 0.000000 1.094729 2.215294 3.313837 2.551155 0.000000 1.097720 2.192960 2.695619 3.147486 1.780288 0.000000 8.518210 9.978206 10.711592 10.439693 8.015658 8.021665 0.000000 8.372364 9.889027 10.505278 10.501252 8.012285 7.857391 1.512701 0.000000 7.831960 9.381888 10.010875 10.006375 7.469706 7.437991 2.391831 1.255733 0.000000 9.063535 10.554775 11.056624 11.256654 8.821630 8.439021 2.371532 1.278929 2.245072 0.000000 8.209055 9.608484 10.303990 10.078049 7.752449 7.611979 1.097147 2.121452 3.085184 2.634800 0.000000 9.606232 11.056740 11.796599 11.493627 9.085489 9.104543 1.098471 2.139428 3.121307 2.644398 1.752354 0.000000 7.007545 8.192080 8.532681 8.911283 6.976090 6.069159 4.393040 4.349750 4.984832 4.166091 3.492060 5.100334 0.000000 5.610533 6.854803 7.326451 7.517135 5.485869 4.745868 4.242304 4.282215 4.608918 4.528463 3.461621 5.165823 1.545407 0.000000 5.221573 6.626137 7.125555 7.352052 5.085086 4.477305 3.926715 3.654127 3.678143 4.060754 3.445804 4.959103 2.411008 1.278618 0.000000 5.253344 6.337860 6.883792 6.859473 5.056191 4.400285 4.951989 5.265486 5.575606 5.627278 4.108677 5.847199 2.383019 1.247741 2.254593 0.000000 7.048468 8.128199 8.309140 8.938087 7.181279 6.031957 5.430628 5.226915 5.779943 4.912108 4.566926 6.129760 1.098164 2.179555 2.979957 2.859932 0.000000 7.604355 8.887336 9.233674 9.642736 7.553292 6.717427 3.834213 3.566957 4.298453 3.178914 3.064542 4.465858 1.094200 2.209425 2.586012 3.272032 1.775968 0.000000 8.590657 9.942457 10.096028 10.897399 8.748621 8.390444 7.640279 6.244622 5.297527 6.332338 8.104918 8.309004 8.195253 7.825375 6.642960 8.861074 8.344599 7.585816 0.000000 8.580592 10.041086 10.551171 10.721140 8.359371 8.575743 6.406966 5.307204 4.113752 5.902323 7.165816 6.995344 8.438438 7.803093 6.561363 8.701709 8.947858 7.832539 3.026944 0.000000 5.668973 7.137263 7.784059 7.737284 5.353145 5.771403 5.777708 5.072753 3.909080 5.970455 6.232291 6.699241 7.022085 5.943027 4.709075 6.547737 7.528949 6.786548 4.406743 3.034912 0.000000 10.909310 12.341364 12.575567 13.244857 10.940967 10.645562 7.831814 6.388936 5.648895 6.243982 8.481021 8.178853 9.197100 9.124719 8.032528 10.272142 9.467054 8.346712 2.648916 3.607307 6.114392 0.000000 10.246282 11.602388 11.740969 12.555960 10.384853 10.025962 8.409753 6.955082 6.110063 6.875499 8.965795 8.909518 9.275653 9.089124 7.952789 10.194642 9.434228 8.535045 1.660631 3.656293 5.799922 1.423927 0.000000 8.111369 9.527872 9.710380 10.498411 8.248984 7.747038 6.433014 4.999493 4.209053 4.963618 6.801269 7.112477 6.757855 6.519595 5.398679 7.625104 6.918424 6.101324 1.524501 3.364945 4.234110 3.018195 2.592931 0.000000 8.733669 10.258767 10.769700 10.973092 8.503728 8.550948 5.195572 3.970164 2.885738 4.445246 5.966201 5.709959 7.371648 6.938595 5.773258 7.939278 7.929407 6.650443 3.223842 1.537120 3.460298 3.296848 3.735821 2.891186 0.000000 5.119001 6.438279 7.003926 7.058897 4.942377 5.428066 7.198888 6.502539 5.368744 7.335218 7.559044 8.158240 7.913412 6.741589 5.548669 7.221316 8.279188 7.802347 4.718145 3.879841 1.513756 6.815209 6.210614 4.865805 4.651626 0.000000 8.440029 9.648895 9.647706 10.665833 8.753085 8.293961 8.844053 7.485308 6.542916 7.566544 9.210374 9.589661 8.872190 8.438279 7.283216 9.398793 8.874842 8.384743 1.496817 4.178530 5.021107 3.835812 2.511513 2.622863 4.630924 4.886367 0.000000 9.866705 11.292818 11.833619 11.908351 9.593798 9.944302 7.403031 6.385082 5.246747 6.976174 8.270215 7.849058 9.835140 9.220293 7.994888 10.100713 10.383705 9.186371 3.986279 1.503296 4.255756 3.873738 4.108295 4.603816 2.597953 4.940547 5.042611 0.000000 5.767432 7.289490 7.786690 8.060083 5.629370 5.580763 5.120269 4.161920 3.096031 4.835613 5.461959 6.065385 5.849836 4.974622 3.696111 5.794267 6.278408 5.518982 3.656209 3.143036 1.555980 5.395762 5.104469 3.036335 2.991403 2.577905 4.393648 4.613743 0.000000 8.425219 9.806671 10.128865 10.623699 8.414205 8.396350 7.434947 6.184826 5.050127 6.569738 8.042638 8.104886 8.667089 8.080258 6.823345 9.018400 8.982858 8.097415 1.639851 1.674207 3.493975 3.140448 2.550966 2.597952 2.578568 3.837492 2.551826 2.564958 3.306632 0.000000 7.385732 8.817745 9.434327 9.394540 7.066206 7.517038 6.290846 5.442825 4.187667 6.283462 6.977023 7.023872 8.222486 7.325448 6.076211 8.048357 8.771095 7.796467 3.937873 1.594540 1.762347 5.124981 4.968453 4.153721 2.588664 2.582635 4.777144 2.538382 2.604054 2.548661 0.000000 5.734822 7.193639 8.039635 7.584725 5.146755 5.883180 5.148652 4.831757 3.786341 5.944261 5.635199 6.048571 6.945333 5.758554 4.658764 6.187896 7.619556 6.783226 5.781318 3.910553 1.528796 7.165115 7.064709 5.440591 4.105437 2.596448 6.517788 4.923622 2.585394 4.797058 2.561650 0.000000 10.544897 12.014647 12.354044 12.843972 10.474208 10.331132 7.146602 5.773684 4.944748 5.805738 7.883206 7.486063 8.946571 8.768327 7.643956 9.876114 9.332102 8.107813 2.798442 2.739689 5.438562 1.092304 2.094418 3.071053 2.394273 6.271239 4.165710 2.951294 4.871344 2.746769 4.309675 6.358398 0.000000 10.952549 12.397656 12.606417 13.332511 11.007021 10.582724 7.414444 5.935921 5.378098 5.594029 7.990939 7.714714 8.568261 8.661255 7.657378 9.854150 8.805012 7.665217 3.046465 4.212377 6.430916 1.097582 2.082877 2.896978 3.519991 7.241249 4.249294 4.688769 5.486036 3.831986 5.659085 7.420069 1.765431 0.000000 7.413991 8.941132 9.358313 9.763010 7.312604 7.022554 4.379547 3.021321 2.127087 3.320707 4.813275 5.127736 5.430888 5.060891 3.909670 6.146911 5.886805 4.760414 3.294394 3.154270 3.298592 4.198518 4.306006 2.118320 2.119095 4.463871 4.472788 4.548203 1.986322 3.421458 3.528251 4.018869 3.735685 3.984599 0.000000 9.584514 11.101795 11.470723 11.939827 9.488374 9.088738 4.611101 3.128001 2.882969 2.706293 5.136994 4.919065 6.078643 6.247296 5.374596 7.441792 6.529361 5.112494 4.134328 4.228798 5.442786 3.565058 4.301602 2.975599 2.784774 6.653168 5.499095 5.183266 4.267569 4.572128 5.193640 5.991911 3.271267 2.892819 2.292566 0.000000 9.504826 11.026977 11.451764 11.815640 9.346675 8.961867 3.754940 2.320086 2.424854 1.747640 4.253217 4.003646 5.443890 5.694664 4.943084 6.870962 5.998616 4.442574 4.988101 4.795915 5.635248 4.538583 5.277406 3.732828 3.283173 6.943851 6.324567 5.777518 4.462977 5.323656 5.562032 5.958413 4.164368 3.866536 2.552273 0.993643 0.000000 9.732059 11.269225 11.703948 12.054389 9.565207 9.335431 4.703615 3.287878 2.788671 3.184604 5.398617 4.981662 6.735311 6.740612 5.781964 7.883685 7.263789 5.809553 3.991761 3.521493 5.109786 3.207487 4.077377 3.107475 2.048843 6.361533 5.452605 4.333195 4.160088 4.111296 4.593265 5.617489 2.653783 2.785744 2.346621 0.976536 1.580041 0.000000 5.085470 6.513781 7.434592 6.827970 4.383242 4.887805 3.829601 4.129040 3.746703 5.207507 3.828967 4.847610 4.930064 3.608657 2.947972 3.735524 5.734257 5.055694 7.392285 6.106870 3.763161 8.708702 8.721134 6.525895 5.677213 4.700652 8.144615 7.290282 3.775249 6.885830 5.106752 2.789606 8.002458 8.630217 4.696872 6.430312 6.010272 6.394460 0.000000 4.813192 6.277946 7.078087 6.745566 4.289369 4.429106 3.730843 3.836567 3.542174 4.756968 3.560957 4.811005 4.077244 2.726469 1.981322 3.012533 4.820669 4.233793 7.007220 6.115284 3.818812 8.404128 8.366377 6.021503 5.574686 4.728789 7.715135 7.417226 3.459588 6.712584 5.256100 3.209863 7.795135 8.240618 4.261221 6.006122 5.587430 6.105571 0.979216 0.000000 5.132328 6.611041 7.512979 6.969093 4.459406 5.061464 4.128233 4.164487 3.494730 5.290619 4.342646 5.133405 5.535632 4.254447 3.353795 4.536103 6.289510 5.536554 6.696494 5.245977 2.837824 8.055649 8.028875 5.975749 4.978042 3.833938 7.450371 6.402230 3.087777 6.052949 4.155663 1.801116 7.315549 8.080261 4.226654 6.104140 5.813226 5.957511 0.990520 1.548777 0.000000 7.039937 8.490028 8.785817 9.390793 7.076260 6.365440 4.198035 3.016870 2.901301 2.837850 4.139059 5.000260 3.563981 3.541950 2.669500 4.756382 3.860404 2.894869 4.692016 5.258597 4.674735 5.693131 5.717289 3.220809 4.200930 5.657394 5.543384 6.668511 3.171774 5.277536 5.435074 5.202866 5.494913 5.158186 2.122393 3.047482 2.877384 3.674001 4.746693 3.972056 4.684073 0.000000 6.246074 7.692900 8.052046 8.547429 6.237145 5.539927 3.941672 3.059368 2.987447 3.145745 3.721772 4.869461 2.914841 2.600884 1.658661 3.784136 3.305798 2.488876 5.339916 5.643441 4.497382 6.550701 6.514858 3.960010 4.695100 5.444433 6.094010 7.089394 3.109780 5.755914 5.537026 4.838326 6.268760 6.091586 2.636833 3.902015 3.602947 4.426777 3.966623 3.111328 4.038102 1.013376 0.000000 7.792917 9.250677 9.598361 10.096382 7.748350 7.101337 3.592877 2.384603 2.625274 1.928102 3.548080 4.263080 3.422341 3.673646 2.999858 4.908927 3.868233 2.530747 5.253087 5.566010 5.242634 5.825630 6.077042 3.759114 4.310761 6.372404 6.251187 6.884133 3.820507 5.784587 5.854072 5.588196 5.583060 5.187583 2.451458 2.691413 2.246551 3.396830 4.951838 4.239790 4.972751 0.982342 1.561507 0.000000 11.928836 13.350715 13.577383 14.247683 11.954991 11.689701 8.683429 7.267792 6.561703 7.090664 9.377425 8.946928 10.200378 10.166752 9.084702 11.319713 10.471741 9.320541 3.543142 4.326588 7.030575 1.069998 2.046003 4.068776 4.142354 7.690527 4.550565 4.251611 6.412462 3.909740 5.890457 8.053372 1.753155 1.762492 5.235735 4.410710 5.356958 4.006316 9.690520 9.422388 9.018341 6.725790 7.597720 6.806207 0.000000 8.148440 9.595305 10.425439 9.955083 7.534218 7.766571 1.070045 2.214839 2.616618 3.313292 1.748941 1.765754 4.946083 4.477790 4.088349 5.005229 6.001197 4.558602 7.851581 6.296798 5.401154 8.191994 8.711554 6.769191 5.271819 6.803413 9.022638 7.240795 5.021361 7.441551 5.956044 4.530349 7.415325 7.904514 4.654882 5.235972 4.483848 5.176984 3.189655 3.351203 3.479486 4.744099 4.366046 4.307065 9.044819 0.000000 7.595113 8.707659 9.102484 9.322560 7.483602 6.666513 4.512440 4.782144 5.570537 4.611019 3.478152 5.081763 1.070117 2.132639 3.204507 2.518470 1.756636 1.773229 9.184431 9.252830 7.810142 10.069992 10.228490 7.739052 8.143560 8.746009 9.908766 10.608813 6.728066 9.594640 9.003657 7.567431 9.777348 9.419663 6.299076 6.811372 6.079732 7.445072 5.307720 4.564043 6.032287 4.522631 3.883166 4.247816 11.053413 5.052141 0.000000 1.069875 2.175196 2.706204 3.109762 1.760812 1.739234 8.618613 8.305417 7.638496 8.986325 8.414118 9.715382 7.307186 5.947741 5.354040 5.800558 7.333655 7.780181 7.811201 7.916536 5.092314 10.218066 9.471610 7.473926 8.197878 4.344829 7.562341 9.176798 5.243713 7.633500 6.743622 5.393503 9.886233 10.330153 6.981817 9.204217 9.231146 9.310155 5.253513 4.974686 5.106613 6.811429 6.126859 7.634605 11.214190 8.270057 8.005421 0.000000 0.1309410 0.0734752 0.0590821 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. NBasis= 502 RedAO= T EigKep= 3.65D-03 NBF= 502 NBsUse= 502 1.00D-06 EigRej= -1.00D+00 NBFU= 502 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 486 486 486 486 486 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -2931.96608661805 -2931.96608662 1 2.912498014533e+03 -1.569496292583e+04 5.543430299940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589417188 LenY= 8589164682 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=011111011111011111111011111111111101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) 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. 21984 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 8589934592 using IRadAn= 4. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=0 IntGTp=1. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.00D-14 1.00D-09 XBig12= 1.44D+02 3.08D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.00D-14 1.00D-09 XBig12= 3.88D+01 1.65D+00. 120 vectors produced by pass 2 Test12= 5.00D-14 1.00D-09 XBig12= 3.68D-01 7.05D-02. 120 vectors produced by pass 3 Test12= 5.00D-14 1.00D-09 XBig12= 2.70D-03 4.18D-03. 120 vectors produced by pass 4 Test12= 5.00D-14 1.00D-09 XBig12= 8.22D-06 2.63D-04. 116 vectors produced by pass 5 Test12= 5.00D-14 1.00D-09 XBig12= 1.47D-08 8.20D-06. 38 vectors produced by pass 6 Test12= 5.00D-14 1.00D-09 XBig12= 2.02D-11 3.01D-07. 4 vectors produced by pass 7 Test12= 5.00D-14 1.00D-09 XBig12= 2.37D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.18D-15 Solved reduced A of dimension 758 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.188 -3.502 225.253 -8.401 6.558 262.217 293.864 2.158 267.631 -4.829 0.211 301.633 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) PT11903.700S Tue Oct 15 18:42:29 2024 -19.02353 -19.01877 -19.01748 -18.99304 -18.99228 -18.99191 -18.96836 -18.96588 -18.96447 -18.95408 -18.95252 -18.94925 -18.94750 -18.93067 -18.92596 -18.92356 -18.91463 -18.90688 -10.17389 -10.14446 -10.11531 -10.10877 -10.06543 -10.05652 -10.02741 -6.52090 -6.51497 -6.46589 -4.68594 -4.68463 -4.68236 -4.68014 -4.67850 -4.67662 -4.63210 -4.62851 -4.62730 -2.90730 -1.65247 -1.65219 -1.65178 -0.92917 -0.92737 -0.89514 -0.89007 -0.88040 -0.87174 -0.85658 -0.85509 -0.83381 -0.82970 -0.81291 -0.80655 -0.79992 -0.79378 -0.78833 -0.77972 -0.76739 -0.74521 -0.73271 -0.61281 -0.59539 -0.57439 -0.56389 -0.47244 -0.42085 -0.41193 -0.39737 -0.39691 -0.38728 -0.36910 -0.34143 -0.33702 -0.33461 -0.33275 -0.33144 -0.33015 -0.32553 -0.32396 -0.31001 -0.30631 -0.30355 -0.30149 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2.94775 2.98028 2.98862 3.00622 3.01671 3.02240 3.03183 3.05617 3.06969 3.07193 3.08675 3.09959 3.14521 3.23733 3.25704 3.26632 3.66696 3.68544 3.71230 3.94187 3.96590 3.97652 3.98477 4.04040 4.04885 4.07305 4.09109 4.09712 4.12356 4.18296 4.19663 4.24769 4.25765 4.26689 4.28759 4.30365 4.33407 4.37462 4.37960 4.40527 4.50807 4.59287 4.59740 4.61260 4.66832 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 C C O O H H C C O O H H C C O O H H P P P C O O O O O O O O O O H H Mg O H H O H H O H H H H H H -0.518305 0.481080 -0.676300 -0.675806 0.118197 0.128980 -0.518521 0.595667 -0.530324 -0.646842 0.163772 0.130027 -0.537560 0.561357 -0.615001 -0.623035 0.136440 0.138187 1.214723 1.245022 1.094610 -0.237833 -0.563802 -0.691461 -0.731524 -0.711809 -0.660724 -0.679736 -0.720960 -0.687559 -0.667671 -0.727921 0.181076 0.146399 0.546897 -0.835728 0.436863 0.448416 -0.960510 0.410672 0.427379 -0.874920 0.482946 0.443497 0.119591 0.171550 0.128546 0.141961 -5.00000 -1.19989361e+03 -5.56790972e+02 -1.13733235e+03 2.44188297e+02 -3.50233908e+00 2.25252955e+02 -8.40050596e+00 6.55773691e+00 2.62216668e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1613 25.2591 33.5125 39.7538 43.3686 47.8454 54.7308 63.5813 77.7952 78.3564 79.5572 87.6197 93.9909 102.8146 115.6928 131.1738 136.4932 152.8107 157.0676 171.4246 180.5280 187.8500 200.3520 204.4666 209.0891 211.7285 224.5788 253.1557 259.3319 269.1376 286.0605 290.5551 300.6030 332.2367 336.5902 343.8437 367.0578 368.6993 383.5789 388.2156 416.4190 433.8918 463.1257 467.8537 488.1470 491.9596 499.4673 507.7275 520.8407 534.9416 552.1250 570.9369 586.9241 615.5356 627.1137 638.3682 649.9430 654.1593 658.9568 698.1594 707.8045 719.1723 720.9388 754.9005 758.8213 765.9643 824.5843 827.2062 832.2202 839.1247 845.7295 890.2507 933.0504 975.3059 981.4024 1013.4037 1053.6200 1082.0487 1106.7603 1109.7728 1110.3823 1134.6622 1138.2777 1162.2738 1197.7026 1203.1049 1226.2923 1258.2733 1264.6832 1296.2537 1386.1180 1388.5469 1416.9833 1422.7201 1426.8912 1431.1689 1494.9689 1632.8760 1685.7198 1687.8230 1699.0553 1749.8353 1751.7588 2947.7301 2951.6645 2955.7530 2957.6025 2978.7388 2983.4114 2994.1705 3002.8541 3022.8997 3306.6370 3382.0121 3543.3687 3597.2191 3670.4949 16.1673 13.2216 11.2953 15.7439 15.7922 13.5546 13.1386 9.0119 12.1175 14.7685 12.8606 12.4445 10.1206 11.7741 13.9174 9.1219 10.0721 10.3545 14.0383 11.9310 10.7034 11.0207 9.1619 7.0861 9.2140 8.5662 11.5575 8.0688 15.6949 16.0711 13.3424 16.1311 8.2863 14.2028 14.2717 17.4691 11.0766 14.6537 7.6833 14.6039 7.0429 8.9844 14.6234 6.3732 1.4347 14.3078 15.4427 13.2597 13.5787 2.0000 2.5758 13.4567 1.4130 1.0564 1.1629 5.9907 1.0560 1.1675 8.9939 1.3611 2.4344 1.0721 1.3627 2.5418 4.3001 2.3690 13.7971 1.2863 2.7555 10.9224 12.2859 11.9984 14.7833 13.6021 1.2464 1.0894 16.4595 16.9360 1.0560 1.3121 4.3778 1.0763 1.0306 1.0907 1.1270 20.2921 17.0832 1.0642 11.8016 1.0796 11.5049 13.1135 1.1104 1.0304 1.0160 6.2532 1.0262 3.5897 5.7007 10.7999 1.3589 1.1413 1.0717 1.0080 1.0080 1.0084 1.0081 1.0111 1.0679 1.0081 1.0083 1.0080 1.0651 1.0627 1.0654 1.0691 1.0684 0.0025 0.0050 0.0075 0.0147 0.0175 0.0183 0.0232 0.0215 0.0432 0.0534 0.0480 0.0563 0.0527 0.0733 0.1098 0.0925 0.1106 0.1425 0.2041 0.2066 0.2055 0.2291 0.2167 0.1745 0.2373 0.2263 0.3434 0.3047 0.6219 0.6859 0.6433 0.8024 0.4412 0.9237 0.9526 1.2169 0.8793 1.1737 0.6661 1.2968 0.7195 0.9966 1.8480 0.8219 0.2014 2.0402 2.2698 2.0139 2.1703 0.3372 0.4626 2.5844 0.2868 0.2358 0.2695 1.4384 0.2628 0.2944 2.3010 0.3909 0.7186 0.3267 0.4173 0.8534 1.4588 0.8189 5.5272 0.5186 1.1244 4.5313 5.1775 5.6027 7.5829 7.6232 0.7073 0.6592 10.7655 11.6830 0.7621 0.9521 3.1802 0.8164 0.7868 0.8681 0.9525 17.3055 15.1359 0.9927 11.1213 1.0688 13.0236 14.8966 1.3136 1.2288 1.2188 7.5462 1.3512 5.6391 9.5445 18.1269 2.3113 2.0589 1.9376 5.1604 5.1743 5.1907 5.1957 5.2858 5.6003 5.3246 5.3566 5.4270 6.8612 7.1616 7.8814 8.1506 8.4804 8.6258 18.8073 44.1296 1.1120 5.0500 15.5977 5.3270 17.1654 7.4459 32.1186 2.8979 49.5628 13.5152 22.9676 18.1716 8.2928 9.6362 15.0080 0.9678 5.2330 2.3589 26.9681 5.4729 32.7380 6.1912 6.6987 14.8398 5.7206 7.7998 4.7283 7.7013 11.4670 9.6492 2.4309 21.7649 8.6736 13.9203 18.2244 3.2043 7.0461 0.4230 66.1133 107.8113 6.7667 3.8278 386.8456 35.9059 90.9699 35.9768 88.5897 298.5521 27.5125 7.3785 102.0143 54.6382 297.4417 63.6509 3.8187 103.6675 374.3827 49.0573 148.5519 133.0077 11.4159 10.8683 103.9254 73.1043 155.5238 98.5071 62.3268 795.9345 156.9932 462.3059 61.8303 123.4330 196.3206 434.3570 310.3853 4.0665 120.5249 384.8973 15.9410 1.6370 11.2982 0.1373 419.9746 481.3041 8.7940 567.9872 64.8681 365.6856 323.9447 70.7244 27.8438 4.8406 282.5756 11.6788 425.0985 947.0700 626.8638 177.4187 57.0125 155.9747 43.1763 43.2122 69.5713 56.0570 68.5289 1670.7755 51.5062 74.1358 13.5346 813.7686 905.9163 332.0555 477.5214 223.3863 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.09 -0.03 -0.02 -0.05 -0.02 -0.00 -0.17 -0.07 -0.01 0.07 -0.06 0.01 0.03 0.07 -0.01 -0.09 0.00 -0.01 -0.17 0.02 -0.03 -0.10 -0.01 -0.06 0.04 0.01 0.05 0.03 -0.00 0.16 0.10 0.02 -0.03 0.23 -0.11 0.05 0.20 -0.03 0.13 0.05 0.03 0.10 0.03 0.04 -0.09 0.12 -0.07 0.11 0.31 0.07 0.29 0.13 0.04 -0.07 0.28 -0.15 0.06 0.10 0.01 0.10 0.21 -0.06 -0.01 0.31 -0.15 0.01 0.13 -0.10 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