Gaussian 16 GINC-DOBBY FEDERICA Reac ES64L-G16RevC.02 24-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 49 49 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tightscrf=(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 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;40,27,30,33,22;37;43/E:;;(3,4);(2,3,4)(5,6);;(2,3,4);;/CRV:2*2.3,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;2.1,3-1,4.1,5.4;;/rA:49nCC3OO1HHCC3OO1HHCC3OO1HHHP4P4P4COOOO1O1O1OOO1O1HHMg5OHHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;;s37;s37;s22;s15;s40;s36;s43;s43;s23;s7;s13;s1;/rC:-3.5195,4.6718,1.9226;-2.2647,4.3666,2.7123;-2.4251,3.286,3.4901;-1.2771,5.0818,2.7382;-3.7993,5.7162,2.1096;-4.3396,4.0244,2.243;.6119,-2.6213,3.4416;1.1945,-1.7448,2.3627;.4204,-1.3175,1.4683;2.4508,-1.5406,2.3997;.9607,-2.278,4.4237;1.0331,-3.628,3.3138;2.1619,1.3815,4.376;.7918,1.8595,3.8915;.7518,1.9541,2.5711;-.1245,2.1663,4.6526;2.8813,2.1888,4.1903;2.4801,.5256,3.7719;-1.558,3.0075,3.8834;.587,-.4455,-3.5871;-.4647,-3.0409,-2.3083;-1.6702,1.3054,.3865;2.5328,-2.0918,-4.1316;1.5977,-1.1656,-4.6811;1.4681,-.1522,-2.3629;.3899,-2.6043,-1.0586;-1.1525,2.7293,.7483;-.0723,.687,-4.3183;.2508,-4.0899,-3.1474;-.6177,.5214,-.4539;-.5003,-1.5924,-3.2603;-1.9271,-3.2745,-1.9894;-3.0954,1.2057,-.1318;2.0717,-2.7497,-3.3934;3.3909,-1.5684,-3.6911;.9654,-.7199,-.4858;2.8544,-2.2526,-.3279;2.835,-2.3008,.6476;2.041,-2.7323,-.6483;-1.6158,.547,1.8914;-.1198,2.25,2.0801;-1.0369,-.233,1.7834;2.3916,.5342,.5876;1.8002,1.1342,1.0842;2.6087,-.1615,1.2613;2.8652,-2.7049,-4.9432;-.4533,-2.7185,3.4713;2.2122,1.1101,5.4103;-3.4052,4.5535,.8653;/R:/0/N:7,23,8,36,10,43,40,27,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16;37/E:(8,9)(10,11);;;/CRV:3.3,4.5,5.1,6.3,8.1,9.1,10.1,11.1,12.1,19.4,20.4,21.4;2*2.3,4.1; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-3986550.inp" -scrdir="/tmp/" chk=cluster_model_staffetta_prot_TS_prod_prod2_attempt3_IRC_1_1st.chk nproc=16 mem=24GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=tight scrf=(cp 1/7=10,18=20,19=15,26=6,38=1,40=2/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2103,71=1,72=1,74=-5,75=-7/1,2,3 4//1 5/5=2,38=5,53=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=2,25=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 Reac 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 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 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 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 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 -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 -0.0000000 (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 R47 1 1 1 2 2 3 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 25 26 26 27 30 37 37 40 43 43 2 5 6 3 4 19 8 11 12 9 10 42 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 39 41 36 38 39 42 44 45 1.5137 1.0972 1.0928 1.341 1.2197 0.992 1.5072 1.0974 1.0987 1.2576 1.2734 1.8438 1.9482 1.7952 1.5298 1.0972 1.0948 1.3244 1.2301 1.0431 1.9955 1.8314 1.6544 1.5365 1.5006 1.6138 1.5757 1.522 1.7337 1.5149 1.5576 1.5584 1.5198 1.686 1.4262 1.0911 1.0974 2.0245 2.0519 1.7061 1.7522 2.012 0.9769 0.9973 0.9773 0.978 0.9925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 20 21 21 36 22 22 20 25 25 26 38 10 26 22 15 9 44 15 10 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 25 26 26 26 27 30 31 36 36 36 37 38 39 40 41 42 43 44 45 5 6 49 6 49 49 3 4 4 19 11 12 47 12 47 47 9 10 10 42 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 39 39 41 36 21 26 30 30 39 37 37 42 27 40 45 43 43 108.3239 110.4651 113.8697 108.8174 107.5052 107.7238 111.464 124.339 123.8509 110.5875 109.6244 107.5434 117.228 105.5954 108.6617 107.5558 117.9524 116.9896 124.9901 124.3902 96.075 101.0419 73.2701 107.6847 109.2604 115.301 106.9269 108.6171 108.7329 111.4193 123.3057 125.2067 120.983 134.2341 101.8173 115.9608 105.0485 105.9413 103.6616 119.7444 111.1404 109.8137 111.9181 102.4215 113.5384 106.4231 117.622 102.9795 111.1435 116.7943 101.1377 114.607 103.4912 107.7648 112.0343 110.9519 106.467 110.2739 107.3918 109.5653 115.3686 122.8763 128.9054 134.0129 74.3575 97.0286 148.2427 133.7183 93.9181 92.1223 110.507 106.3103 151.9693 146.1534 106.2297 158.0913 163.0421 102.5719 161.468 161.7534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 3 3 19 19 16 16 20 20 -1 -2 178.3468 estimate D2E/DX2|estimate D2E/DX2 191.474 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 5 5 6 6 49 49 1 4 2 11 11 12 12 47 47 7 10 7 7 9 9 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 44 14 41 25 28 31 24 28 31 24 25 28 29 29 31 31 32 32 26 29 32 30 33 40 27 33 40 27 30 33 34 35 46 20 20 21 21 39 39 21 36 22 22 22 39 38 22 45 44 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 26 26 26 26 26 26 27 30 30 37 37 40 43 43 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 10 10 42 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 41 41 44 44 24 24 24 25 25 25 31 31 31 26 26 26 26 26 26 31 31 31 27 27 27 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 39 39 41 36 36 38 39 42 44 45 3 4 3 4 3 4 19 19 14 9 10 9 10 9 10 42 42 38 45 38 45 40 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 27 27 43 43 23 23 23 36 36 36 21 21 21 36 39 36 39 36 39 20 20 20 41 41 41 36 36 36 42 42 42 20 20 20 26 30 25 30 25 30 37 37 15 25 26 10 26 9 15 10 126.2664 -47.1903 7.171 -166.2857 -114.1927 72.3506 170.5363 -15.9692 -54.6729 -133.093 49.7532 112.5724 -64.5814 -8.6549 174.1912 61.2561 -121.8399 120.1485 -165.7646 -56.7825 17.3045 94.0263 78.278 -21.4594 -7.0006 86.0912 69.3737 -107.7598 -46.4194 136.4471 -169.2032 13.6633 178.816 22.1796 -4.116 -160.7524 168.8109 -7.9228 173.1362 -23.739 17.3905 -142.2846 39.8192 167.4878 -76.9043 -128.2253 113.0114 -16.7449 75.4577 -36.9047 -171.7117 125.6293 18.2959 12.0082 -95.3252 -98.2839 154.3827 38.7534 -78.8539 156.8154 -79.4267 146.5097 29.9073 89.9388 -134.9299 -17.8658 -122.3736 -7.2043 114.5659 43.8666 -79.8612 160.988 44.6936 -66.0338 -43.2043 50.5368 91.322 -174.9369 129.2549 -0.2639 92.1896 -160.2948 104.722 -98.6591 89.0774 62.3868 4.4927 68.7946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 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= 504 RedAO= T EigKep= 3.80D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Berny optimization. local minimum Step number 83 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00017 0.00060 0.00111 0.00145 0.00303 0.00347 0.00426 0.00501 0.00804 0.00962 0.01247 0.01475 0.01659 0.01860 0.02089 0.02315 0.02319 0.02568 0.02746 0.03183 0.03520 0.03621 0.03921 0.04020 0.04261 0.04379 0.04676 0.05252 0.05559 0.05738 0.06464 0.06890 0.06970 0.07111 0.07509 0.07649 0.08105 0.08147 0.08293 0.09092 0.10053 0.10181 0.10305 0.10673 0.11013 0.11696 0.11776 0.12204 0.12690 0.13333 0.13849 0.14048 0.14231 0.14345 0.15078 0.15473 0.15580 0.15953 0.16026 0.16062 0.16103 0.16149 0.16277 0.16314 0.16381 0.16498 0.16733 0.17546 0.17750 0.17903 0.19254 0.19843 0.20159 0.20856 0.21731 0.22263 0.23225 0.24247 0.25289 0.26388 0.27080 0.29665 0.30069 0.31123 0.32398 0.33909 0.33963 0.33989 0.34063 0.34159 0.34455 0.34572 0.34967 0.37328 0.38250 0.39828 0.41132 0.43046 0.46193 0.47024 0.48941 0.49790 0.50351 0.51232 0.52829 0.54818 0.57129 0.59134 0.61713 0.62768 0.66251 0.69819 0.71074 0.71976 0.74845 0.76515 0.77707 0.93024 0.97050 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 -4.47049116e-11 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000058 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.013021e-10 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 1 1 1 2 2 3 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 25 26 26 27 30 37 37 40 43 43 2 5 6 3 4 19 8 11 12 9 10 42 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 39 41 36 38 39 42 44 45 1.5247 1.0971 1.0912 1.3351 1.2215 1.0141 1.5013 1.0974 1.0984 1.261 1.269 1.7616 1.8713 1.8667 1.5425 1.0995 1.0936 1.2704 1.262 1.7558 1.804 1.7364 1.6569 1.5372 1.5012 1.612 1.5737 1.5217 1.7363 1.5151 1.6335 1.5327 1.4991 1.6416 1.4267 1.0908 1.098 2.0346 2.0638 1.7351 0.9925 2.0475 0.9807 0.9954 0.9868 0.9928 0.9858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 20 21 21 36 22 22 20 25 25 26 38 10 26 22 15 9 44 15 10 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 25 26 26 26 27 30 31 36 36 36 37 38 39 40 41 42 43 44 45 5 6 49 6 49 49 3 4 4 19 11 12 47 12 47 47 9 10 10 42 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 39 39 41 36 21 26 30 30 39 37 37 42 27 40 45 43 43 109.0173 111.5295 109.3952 109.3001 108.0851 109.4455 113.3792 122.5387 124.0368 111.9989 109.2203 108.0403 117.1888 105.5591 108.397 107.8231 117.5829 117.3033 125.0863 129.495 100.3001 99.6269 73.1833 107.5307 109.5819 117.3208 106.7455 106.9666 108.192 115.2052 119.2933 125.4152 128.2316 130.2317 100.4702 114.8857 106.2704 105.638 103.7016 118.9578 111.1516 109.7909 112.0345 102.2398 113.7093 106.0803 117.7103 103.0162 107.5033 107.1798 103.9421 120.4036 107.0017 109.6096 112.0649 110.7044 107.3463 109.9981 107.3223 109.278 116.8764 125.1165 129.3905 138.1091 72.0909 112.3212 143.3626 133.0796 91.8435 92.2972 108.1966 106.3317 153.4714 142.2599 107.7219 177.6417 165.3205 102.1846 172.8063 155.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 3 19 16 20 -1 182.3826 -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 5 5 6 6 49 49 1 4 2 11 11 12 12 47 47 7 10 7 7 9 9 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 44 14 41 25 28 31 24 28 31 24 25 28 29 29 31 31 32 32 26 29 32 30 33 40 27 33 40 27 30 33 34 35 46 20 20 21 21 39 39 21 36 22 22 22 39 38 22 45 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 26 26 26 26 26 26 27 30 30 37 37 40 43 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 10 10 42 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 41 41 44 44 24 24 24 25 25 25 31 31 31 26 26 26 26 26 26 31 31 31 27 27 27 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 39 39 41 36 36 38 39 42 44 3 4 3 4 3 4 19 19 14 9 10 9 10 9 10 42 42 38 45 38 45 40 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 27 27 43 43 23 23 23 36 36 36 21 21 21 36 39 36 39 36 39 20 20 20 41 41 41 36 36 36 42 42 42 20 20 20 26 30 25 30 25 30 37 37 15 25 26 10 26 9 15 109.9094 -67.7342 -10.8736 171.4828 -132.092 50.2644 166.7972 -15.6 -59.6517 -128.8084 52.9995 116.842 -61.3501 -5.1092 176.6988 29.3173 -152.6461 132.5514 -152.9596 -45.4902 28.9987 124.4101 73.2559 -23.7885 -8.4324 89.511 86.7317 -90.074 -28.931 154.2632 -152.7617 30.4326 158.9523 -6.8672 -24.4662 169.7143 175.2252 -1.2281 -147.4227 21.6132 36.6493 -132.0655 43.349 170.6102 -73.9129 -122.2766 118.8793 -10.0982 73.9635 -39.836 -173.5415 133.5953 24.9594 20.4191 -88.2168 -89.8837 161.4804 34.155 -83.3649 152.3484 -46.5299 -177.2935 66.6857 102.7851 -134.2489 -8.3526 -99.6787 13.897 146.0209 41.7975 -81.4116 159.3911 40.6011 -67.6983 -48.3475 44.6789 89.976 -176.9976 131.5874 1.9062 15.5229 166.1146 73.4163 -102.3443 88.8125 17.7673 3.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.513692 0.000000 2.361169 1.341013 0.000000 2.421124 1.219703 2.260133 0.000000 1.097249 2.130622 3.114464 2.675637 0.000000 1.092800 2.154574 2.401148 3.277497 1.780925 0.000000 8.518518 7.591913 6.642430 7.962476 9.526082 8.373727 0.000000 7.974222 7.031153 6.299308 7.269960 8.981530 7.995257 1.507212 0.000000 7.183415 6.408288 5.777260 6.741322 8.227390 7.196825 2.372805 1.257600 0.000000 8.629372 7.564933 6.946882 7.607082 9.581659 8.780843 2.373861 1.273381 2.244918 0.000000 8.638746 7.581744 6.579786 7.874997 9.587482 8.518760 1.097377 2.141708 3.154184 2.619329 0.000000 9.568085 8.668933 7.732617 9.029339 10.588461 9.411256 1.098700 2.115927 3.019856 2.683840 1.749188 0.000000 7.008790 5.592234 5.045012 5.310446 7.711098 7.335055 4.392983 3.842289 4.332637 3.539456 3.851890 5.243819 0.000000 5.511192 4.125341 3.541846 3.999224 6.255192 5.808226 4.506923 3.935767 4.012830 4.066690 4.174993 5.523075 1.529775 0.000000 5.103921 3.865082 3.565219 3.731814 5.922652 5.505934 4.659623 3.731172 3.468359 3.889621 4.624604 5.638358 2.360923 1.324382 0.000000 5.025570 3.631314 2.810311 3.673341 5.707214 5.198575 4.993041 4.720231 4.751187 5.044708 4.580629 6.058600 2.433112 1.230121 2.268411 0.000000 7.230397 5.780061 5.463745 5.269773 7.835963 7.700829 5.371060 4.653913 5.075350 4.159282 4.867809 6.165990 1.097202 2.136313 2.685508 3.041309 0.000000 7.523740 6.195913 5.635641 5.995334 8.314820 7.815854 3.674638 2.965463 3.598090 2.480552 3.254823 4.422293 1.094844 2.154958 2.543619 3.201834 1.761260 0.000000 3.234511 1.928210 0.992020 2.386022 3.937832 3.385545 6.048764 5.698558 5.334123 6.241583 5.879864 7.146218 4.089507 2.615309 2.857781 1.831447 4.524649 4.741198 0.000000 8.567764 8.424353 8.548823 8.604342 9.468749 8.845425 7.357746 6.120180 5.132755 6.365088 8.226219 7.612464 8.320344 7.828361 6.611207 8.672955 8.525850 7.660419 8.504849 0.000000 9.312260 9.127797 8.803043 9.597163 10.359704 9.254639 5.864775 5.123518 4.244563 5.737277 6.923421 5.847722 8.434218 8.001847 7.087910 8.699716 8.987599 7.639473 8.724447 3.078602 0.000000 4.136709 3.890161 3.758278 4.466114 5.192019 4.238592 5.473572 4.627633 3.524276 5.397667 6.005110 6.341525 5.532262 4.318910 3.325478 4.618412 5.997078 5.412400 3.890769 4.893846 5.254091 0.000000 10.910097 10.562438 10.563671 10.638126 11.832660 11.192589 7.830922 6.639818 6.034976 6.555032 8.700575 7.748784 9.196747 9.111151 8.029164 10.117083 9.364717 8.325836 10.343034 2.606343 3.634674 7.044095 0.000000 10.191673 10.009250 10.137431 10.116347 11.072470 10.494361 8.310744 7.079030 6.262941 7.141847 9.194620 8.384559 9.425316 9.126300 7.939926 10.059124 9.570815 8.665607 10.036158 1.654391 3.660710 6.516558 1.426239 0.000000 8.155509 7.753067 7.825270 7.807156 9.065624 8.508081 6.365629 4.994214 4.139286 5.057237 7.129843 6.670491 6.945932 6.604628 5.412373 7.558385 7.100800 6.254593 7.626094 1.536512 3.476113 4.419525 2.832668 2.533351 0.000000 8.781361 8.358168 7.956739 8.733286 9.839531 8.786839 4.505657 3.618156 2.835846 4.163970 5.521614 4.536485 6.968568 6.677555 5.838199 7.459299 7.532016 6.123690 7.727232 3.330524 1.575663 4.649482 3.781304 4.080574 2.979308 0.000000 3.279505 2.788378 3.073572 3.083807 4.216643 3.750869 6.244652 5.303967 4.401033 5.826051 6.561070 7.195399 5.095295 3.796950 2.747696 4.076484 5.330262 5.214882 3.173493 5.648009 6.565855 1.557612 7.786994 7.225766 4.984932 5.838696 0.000000 8.167701 8.232577 8.559291 8.400035 8.972240 8.508808 8.463381 7.221778 6.143793 7.513991 9.288807 8.836890 9.003604 8.338000 7.053279 9.092253 9.131022 8.484901 8.652219 1.500637 4.253425 5.007112 3.813536 2.520446 2.626916 4.655303 5.568493 0.000000 10.802181 10.591264 10.277147 11.004288 11.840503 10.768962 6.760290 6.062239 5.386998 6.489172 7.817229 6.524779 9.496813 9.232181 8.335586 10.006056 10.009127 8.611053 10.152698 3.686165 1.521977 6.729605 3.188841 3.566176 4.195515 2.566997 7.977845 4.928858 0.000000 5.594127 5.246218 5.144390 5.605520 6.609060 5.779034 5.153972 4.043882 2.855599 4.670208 5.841213 5.842824 5.638612 4.760232 3.616480 5.387571 6.049148 5.239734 5.087006 3.493235 4.018965 1.558414 5.502709 5.061912 2.906591 3.339266 2.570207 3.906202 5.410437 0.000000 8.672810 8.619357 8.548111 9.007207 9.650560 8.750710 6.870966 5.874777 4.825244 6.383354 7.851665 7.050792 8.616473 8.045641 6.939031 8.768286 9.013512 7.925986 8.562129 1.613844 1.733739 4.802570 3.195115 2.569574 2.598843 2.581432 5.930450 2.549157 2.610429 3.515300 0.000000 8.999073 8.978059 8.562268 9.622923 10.056793 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8.483239 8.126212 7.049060 9.088908 9.016397 7.654513 9.074108 3.071844 0.000000 4.560609 4.477054 4.485876 4.946611 5.644508 4.393514 5.200771 4.514031 3.390376 5.405716 5.722547 6.093538 5.837742 4.728019 3.662786 5.232386 6.454637 5.580927 4.619918 4.901339 4.812334 0.000000 10.910077 10.545069 10.787818 10.330551 11.870223 11.104736 7.830860 6.557649 5.934679 6.425197 8.659337 7.870238 9.196757 9.152717 8.063310 10.300339 9.334965 8.323794 10.507759 2.630186 3.589150 6.974372 0.000000 10.184091 9.962853 10.353270 9.739293 11.095744 10.423119 8.325064 7.018070 6.193002 7.026803 9.146323 8.525022 9.399160 9.135047 7.954596 10.200890 9.522382 8.634824 10.181871 1.656898 3.640020 6.497445 1.426656 0.000000 8.066715 7.643598 7.948380 7.410573 9.016706 8.334614 6.389403 4.984550 4.120474 5.023491 7.071932 6.820038 6.922130 6.588009 5.404276 7.651589 7.068593 6.234283 7.695916 1.537233 3.480080 4.456717 2.921061 2.556483 0.000000 8.836806 8.476926 8.367444 8.618441 9.909396 8.745946 4.647038 3.640185 2.805265 4.121157 5.621204 4.797978 7.056504 6.859846 5.856093 7.905214 7.583097 6.172499 8.122047 3.287738 1.573749 4.363228 3.632540 3.969113 2.944310 0.000000 3.259238 2.891714 2.929282 3.384073 4.342257 3.263146 5.594120 4.960658 4.097622 5.699129 5.818359 6.621176 5.041294 3.681412 2.747738 3.943089 5.577425 5.083609 3.077895 5.989948 6.320470 1.633457 8.072593 7.586690 5.304599 5.668567 0.000000 8.215133 8.226988 8.834519 8.026847 9.039342 8.521338 8.557092 7.277050 6.206468 7.524405 9.296218 9.044475 9.050493 8.400580 7.137299 9.264467 9.182467 8.517836 8.853904 1.501182 4.253688 5.183926 3.829397 2.517898 2.617483 4.647941 6.122345 0.000000 10.782708 10.645421 10.654531 10.798367 11.825032 10.660798 6.904176 6.084744 5.333732 6.482759 7.946774 6.814724 9.608852 9.406638 8.358773 10.431185 10.093561 8.701405 10.517210 3.707499 1.521665 6.327925 3.197762 3.580212 4.282349 2.566900 7.814097 4.921379 0.000000 5.584572 5.280239 5.410423 5.425660 6.633620 5.639001 5.086560 4.024726 2.849589 4.673048 5.689453 5.864878 5.662385 4.821965 3.601218 5.623748 6.130034 5.216291 5.330487 3.580516 3.949963 1.532691 5.558793 5.130711 2.943807 3.330256 2.554072 4.069925 5.386858 0.000000 8.656082 8.628282 8.880990 8.705128 9.639692 8.671891 6.967039 5.891499 4.809061 6.357588 7.886124 7.277723 8.658952 8.138864 6.936878 9.070274 9.047534 7.942561 8.854910 1.611961 1.736259 4.560078 3.188979 2.570797 2.598034 2.578731 5.961960 2.547672 2.606463 3.526340 0.000000 8.880362 8.949592 8.890110 9.342630 9.924458 8.583776 6.057315 5.484402 4.456231 6.324926 7.094209 6.250800 8.842660 8.308591 7.269564 9.120958 9.500028 8.103326 8.927216 4.092299 1.515062 4.475226 5.060100 4.917860 4.571536 2.586418 6.093223 4.958563 2.599023 4.097760 2.548517 0.000000 4.461930 4.869920 5.060442 5.469616 5.463253 4.170967 6.468164 5.892467 4.725652 6.837860 7.042134 7.308627 7.262113 6.052643 5.031914 6.383355 7.866176 7.062107 5.457913 5.260897 5.166206 1.499114 7.562256 6.880387 5.229338 5.158497 2.522319 5.233892 6.655103 2.630996 4.732551 4.517323 0.000000 10.687285 10.326934 10.452268 10.223139 11.693068 10.783424 7.007439 5.831986 5.216235 5.814825 7.897698 6.989207 8.822376 8.787174 7.727533 9.929491 9.078726 7.903965 10.173551 2.768249 2.718624 6.505261 1.090843 2.096312 2.950898 2.728207 7.707476 4.165070 2.291076 5.170599 2.811095 4.225900 7.128289 0.000000 10.890861 10.387257 10.623129 10.073762 11.833935 11.156306 7.686922 6.336457 5.852306 6.007348 8.416621 7.739922 8.660650 8.739243 7.707694 9.924785 8.698333 7.791748 10.256672 3.059277 4.302370 7.133039 1.097964 2.085300 2.838643 3.960140 8.055750 4.224133 4.077697 5.641454 3.916121 5.792084 7.886919 1.792950 0.000000 7.415198 6.846542 6.825960 6.817344 8.454654 7.506895 4.377639 3.007521 2.087840 3.290378 5.075059 4.889413 5.429921 5.146640 4.053157 6.240415 5.823007 4.658764 6.484682 3.178224 3.295148 3.402629 4.198926 4.264671 2.034620 2.063766 4.267178 4.289771 4.423601 2.047523 3.304967 4.081372 4.566028 3.717974 4.095757 0.000000 9.573523 8.828937 8.685817 8.688991 10.597864 9.680666 4.532354 3.207834 3.112856 2.783440 5.199037 4.577418 5.964578 6.269246 5.459505 7.496053 6.235151 4.959084 8.164454 4.244590 3.996201 5.652553 3.698474 4.497766 3.116141 2.594832 6.418357 5.633408 4.420304 4.369248 4.475723 5.180672 6.834722 3.167643 3.275484 2.323623 0.000000 9.473331 8.644218 8.363208 8.554834 10.502840 9.532066 3.707486 2.441576 2.685616 1.871285 4.306433 3.726267 5.302007 5.741287 5.079533 6.963072 5.655327 4.248038 7.779893 5.056258 4.518292 5.652965 4.666233 5.444113 3.859653 2.993226 6.301779 6.409057 5.042879 4.535890 5.167011 5.518980 6.939464 4.069317 4.247357 2.600692 0.980731 0.000000 9.621604 9.011989 8.863010 8.979453 10.673845 9.645957 4.524833 3.327744 3.012481 3.250556 5.353827 4.514550 6.554937 6.715815 5.841121 7.894996 6.937622 5.557609 8.431501 3.903036 3.090750 5.422420 3.376615 4.169382 3.066696 1.735109 6.413544 5.362741 3.489509 4.198897 3.815031 4.288027 6.475550 2.607869 3.257164 2.251098 0.995426 1.581690 0.000000 5.461730 5.261303 4.845627 5.892149 6.548960 5.049737 3.979482 3.696256 2.727677 4.826529 4.559234 4.849872 5.594123 4.673804 3.872463 5.168202 6.425873 5.242513 4.869573 5.779688 4.815609 1.641560 7.438671 7.231147 5.248737 4.208925 2.579735 6.367127 6.283173 2.552493 5.143053 4.292538 2.567851 6.763316 7.613338 3.677731 5.570058 5.350095 5.259400 0.000000 3.756829 2.972791 2.829236 3.259439 4.784541 3.867841 5.078187 4.388192 3.701978 4.997002 5.184556 6.126947 4.065241 2.730871 1.755803 3.148890 4.586998 4.134132 2.640644 6.115002 6.484741 2.210116 7.985695 7.632046 5.199123 5.608957 0.992472 6.392388 7.931333 2.690852 6.216748 6.431158 3.396950 7.626821 7.845592 4.003568 5.968627 5.762311 6.096197 2.830515 0.000000 6.158599 5.763327 5.309726 6.255651 7.250820 5.842044 3.151092 2.742114 1.761620 3.887332 3.825654 3.992694 5.122834 4.439787 3.639469 5.133635 5.958787 4.612173 5.151431 5.493327 4.407251 2.157456 6.871844 6.830117 4.803867 3.542870 3.058172 6.283795 5.808045 2.463657 4.910420 4.125586 3.325270 6.154006 6.979658 3.013599 4.694354 4.409186 4.413291 0.986780 3.022041 0.000000 7.123198 6.164682 6.115702 5.865581 8.067319 7.411735 4.516280 3.097160 2.831595 2.794903 4.763108 5.172928 3.741966 3.713668 2.791745 4.922666 3.864859 3.071469 5.519797 4.723939 5.457954 4.246178 5.557509 5.681013 3.236837 4.118950 4.285908 5.564113 6.475321 3.140781 5.312910 6.221637 5.635792 5.326595 5.047688 2.177245 2.979611 2.882110 3.570138 4.592013 3.597786 3.947154 0.000000 6.279431 5.253994 5.144544 5.003964 7.217187 6.559709 4.381791 3.132618 2.839962 3.061144 4.501210 5.201772 3.096991 2.798031 1.804006 3.971346 3.318384 2.628867 4.529070 5.272105 5.911565 3.788164 6.400664 6.406087 3.876418 4.621210 3.531456 5.963738 7.069787 2.987708 5.755575 6.465731 5.221603 6.130675 5.961646 2.654235 3.834306 3.610357 4.324960 4.137902 2.736511 3.611914 0.992784 0.000000 7.762252 6.752991 6.528577 6.530297 8.724605 7.964939 3.833063 2.426393 2.539240 1.866733 4.044566 4.391380 3.461978 3.765692 3.080460 5.021225 3.690164 2.577068 5.859814 5.281347 5.566442 4.732382 5.760832 6.102521 3.808248 4.085785 4.838192 6.283731 6.492259 3.726539 5.710980 6.343796 6.175030 5.411215 5.226048 2.450248 2.613569 2.228264 3.288491 4.747178 4.097550 3.963074 0.985795 1.539655 0.000000 11.929702 11.597801 11.848936 11.381497 12.883844 12.115005 8.682576 7.465020 6.889478 7.305829 9.535046 8.630151 10.200002 10.201202 9.124350 11.357285 10.327609 9.302406 11.575695 3.503843 4.215004 7.968517 1.070042 2.022529 3.974361 4.458984 9.112430 4.536375 3.456049 6.584812 3.916134 5.646256 8.482620 1.740694 1.768130 5.236191 4.541572 5.489377 4.188804 8.394870 9.045903 7.829070 6.589857 7.451143 6.747015 0.000000 8.149620 7.501692 6.659407 8.005630 9.182579 7.736634 1.069958 2.206006 2.581017 3.307052 1.757930 1.752347 4.946429 4.924353 4.743935 5.585567 5.959035 4.304836 6.253346 7.551194 5.886362 4.836066 8.192364 8.571508 6.673761 4.760486 5.317994 8.613572 6.921727 4.999085 6.923859 5.710327 5.957702 7.323604 8.172841 4.654640 5.180249 4.464345 5.011682 3.402034 4.957826 2.727245 5.071940 4.828463 4.537387 9.045274 0.000000 7.596244 6.224725 5.393024 6.163710 8.322169 7.690366 4.512313 4.432525 5.120563 4.208893 3.655967 5.266580 1.070565 2.245242 3.286332 2.709279 1.744119 1.753024 4.423040 9.293418 9.222705 6.597043 10.069891 10.340118 7.891677 7.778217 5.793780 10.053844 10.325898 6.547214 9.528809 9.515524 7.994942 9.637796 9.539505 6.298180 6.690752 5.934528 7.259095 6.154791 4.854641 5.692408 4.721977 4.112452 4.321875 11.053277 5.051924 0.000000 1.070029 2.133791 3.160051 2.680806 1.754235 1.764360 8.617051 8.026628 7.159994 8.683120 8.738078 9.665186 7.306106 5.795385 5.155071 5.525080 7.596171 7.654427 3.926019 7.779204 8.699826 4.169504 10.217140 9.399913 7.411145 8.366932 3.080615 7.318084 10.172336 5.077148 7.923811 8.334087 3.911017 10.051979 10.242006 6.981229 9.205074 9.211267 9.214468 5.328604 3.716328 6.023122 6.860210 6.109967 7.584226 11.213422 8.269724 8.004442 0.000000 0.1776558 0.0797201 0.0694489 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= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 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= 504 RedAO= T EigKep= 3.80D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 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= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 1 4.54961524e+00 1.78816134e+00 8.58789022e+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 49 6 6 8 8 1 1 6 6 8 8 1 1 6 6 8 8 1 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 -0.000074118 -0.000122490 0.000176869 -0.000226715 -0.000010599 0.000271206 -0.000032633 -0.000233373 -0.000042689 0.000012203 0.000004119 -0.000012239 -0.000011438 0.000012367 -0.000004625 -0.000000000 -0.000000000 -0.000000000 0.000118152 -0.000111301 -0.000004565 0.000251230 -0.000341954 -0.000213389 0.000115115 -0.000158199 0.000079868 -0.000002010 0.000002684 -0.000000733 -0.000001730 -0.000001928 0.000005607 -0.000000000 -0.000000000 -0.000000000 0.000350058 0.001463051 -0.001567862 0.002074784 0.004141006 -0.001338690 0.000045972 0.001310389 -0.001893520 0.000064157 -0.000062201 -0.000002776 -0.000040002 -0.000024303 0.000013615 0.000010437 -0.000049577 -0.000046903 -0.000004863 -0.000002209 -0.000050468 -0.000016855 -0.000010339 -0.000039148 0.002126745 -0.002703296 0.004814260 -0.000000000 -0.000000000 -0.000000000 -0.000002290 0.000004781 -0.000000328 -0.000061865 0.000030109 0.000016451 -0.000018131 0.000024722 -0.000038682 0.005146653 -0.003412133 0.008172730 -0.000000844 0.000014941 -0.000000396 -0.000022516 0.000002020 -0.000031142 0.000193658 0.000054923 0.000387983 -0.000021275 0.000027027 -0.000003883 -0.000014191 0.000023393 -0.000014898 0.001823244 0.004751087 -0.000033578 -0.000000033 0.000000234 -0.000000230 -0.000000630 0.000000131 -0.000000037 -0.000000000 -0.000000000 -0.000000000 0.000052909 -0.000078852 -0.000006682 0.000004087 -0.000001834 -0.000000643 0.000002573 -0.000003082 0.000002016 -0.003194025 -0.005783987 -0.000505119 -0.000374683 0.000518688 -0.000628038 -0.000051437 -0.000232788 -0.000015737 -0.000027205 -0.000022530 0.000162624 0.000038717 0.000009278 0.000058098 0.000020737 -0.000008388 -0.000008871 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.008172730 0.001290123 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.56528057177 -2932.56528057562 -0.000000003850 -2932.56528057560 0.000000000019 -2932.56528057570 -0.000000000098 -2932.56528058 4 2.912963666301e+03 -1.600119780615e+04 5.685582235158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 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) PT89000.500S Thu Oct 24 18:01:27 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 49 C C O O H H C C O O H H C C O O H 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 -0.527155 0.625930 -0.612064 -0.544396 0.137999 0.159666 -0.522591 0.608703 -0.543802 -0.628719 0.146530 0.160812 -0.543486 0.610100 -0.610305 -0.535381 0.176382 0.205436 0.433888 1.234566 1.147044 1.097009 -0.228439 -0.569339 -0.715679 -0.770132 -0.774297 -0.675545 -0.750244 -0.711373 -0.690991 -0.725252 -0.729790 0.199847 0.125596 0.501608 -0.852815 0.421461 0.459590 -0.832760 0.471075 0.447723 -0.847179 0.474224 0.448237 0.107153 0.171141 0.161608 0.208405 -4.00000 -19.03734 -19.02839 -19.02812 -19.02638 -19.02518 -19.01893 -19.01449 -19.01196 -19.00850 -19.00778 -19.00190 -18.96964 -18.96665 -18.95347 -18.95236 -18.94950 -18.92558 -18.92395 -10.21861 -10.20136 -10.19060 -10.10440 -10.09717 -10.09118 -10.08550 -6.51703 -6.51511 -6.48126 -4.68190 -4.68069 -4.67970 -4.67896 -4.67879 -4.67690 -4.64726 -4.64403 -4.64268 -2.92088 -1.66644 -1.66551 -1.66524 -0.98409 -0.95872 -0.93608 -0.91945 -0.91411 -0.89783 -0.89431 -0.88624 -0.86955 -0.86626 -0.85780 -0.84580 -0.83126 -0.81349 -0.80274 -0.78723 -0.78609 -0.76200 -0.74776 -0.64997 -0.64130 -0.62666 -0.57044 -0.50209 -0.45547 -0.44670 -0.44154 -0.42197 -0.41790 -0.40495 -0.38959 -0.38794 -0.38342 -0.36496 -0.36329 -0.36082 -0.35802 -0.35308 -0.34329 -0.34056 -0.33860 -0.33325 -0.33134 -0.32754 -0.32356 -0.31196 -0.30912 -0.30479 -0.29895 -0.29248 -0.28381 -0.27906 -0.27607 -0.26726 -0.26532 -0.26310 -0.26142 -0.25810 -0.24796 -0.24144 -0.23371 -0.22923 -0.22552 -0.21794 -0.21231 -0.20321 -0.20067 -0.19122 -0.18753 -0.18516 -0.18096 -0.17774 -0.17492 -0.17057 -0.16726 -0.16509 -0.16330 -0.15944 -0.15753 -0.15314 -0.14925 -0.14776 -0.14502 -0.14181 -0.13506 -0.13418 -0.12562 -0.12524 -0.11902 -0.09634 -0.08048 0.11674 0.12237 0.14161 0.15559 0.17997 0.18612 0.19579 0.20766 0.22326 0.23245 0.24026 0.24693 0.25164 0.25789 0.26206 0.26511 0.26829 0.26945 0.27495 0.27832 0.28470 0.28881 0.29940 0.30232 0.30950 0.31236 0.31781 0.31982 0.32453 0.33060 0.33318 0.33671 0.34223 0.34515 0.35102 0.35596 0.36358 0.37008 0.37586 0.38547 0.39504 0.40056 0.40901 0.41261 0.43448 0.44184 0.45061 0.45436 0.46094 0.46969 0.47809 0.48203 0.49762 0.50613 0.51415 0.52105 0.53130 0.54087 0.54844 0.55925 0.57988 0.59034 0.60551 0.61240 0.61962 0.62915 0.64332 0.65041 0.65970 0.66806 0.66842 0.67556 0.68549 0.69909 0.70520 0.71097 0.71267 0.71789 0.71892 0.72627 0.73259 0.74044 0.75802 0.76057 0.76970 0.77801 0.78838 0.79300 0.80050 0.80939 0.81222 0.83349 0.84343 0.84710 0.85908 0.86874 0.88521 0.89818 0.90408 0.92042 0.92113 0.92180 0.93008 0.94825 0.95049 0.95686 0.96234 0.96588 0.97418 0.97707 0.98176 0.99048 0.99490 1.00148 1.00787 1.00917 1.01856 1.02674 1.03620 1.03877 1.04150 1.05165 1.06280 1.06807 1.07078 1.07915 1.08786 1.09855 1.10314 1.10869 1.11422 1.11535 1.12982 1.13408 1.14252 1.14820 1.15315 1.15800 1.16656 1.16928 1.17101 1.17425 1.18164 1.18641 1.19620 1.20014 1.20977 1.21421 1.21953 1.22957 1.23101 1.23782 1.24889 1.25583 1.26411 1.26861 1.27598 1.28043 1.28710 1.29104 1.29796 1.31082 1.31532 1.31879 1.32961 1.34376 1.35309 1.35725 1.36424 1.37834 1.38036 1.38544 1.39563 1.39956 1.41435 1.42087 1.42474 1.44859 1.45506 1.46366 1.47398 1.47855 1.48588 1.49898 1.50871 1.50924 1.52018 1.53256 1.53759 1.54133 1.54657 1.56066 1.56595 1.59121 1.59908 1.61134 1.61749 1.62841 1.64171 1.65648 1.67001 1.68378 1.68782 1.69633 1.70462 1.71268 1.71905 1.72967 1.73669 1.75139 1.76251 1.77901 1.83257 1.84282 1.84423 1.85252 1.85697 1.86362 1.87315 1.87861 1.88424 1.89477 1.89687 1.90050 1.90206 1.90338 1.90661 1.91292 1.91604 1.92240 1.92848 1.93711 1.94132 1.94380 1.95360 1.95993 1.96201 1.96374 1.96774 1.97226 1.97798 1.98255 1.98321 1.98935 1.99409 2.00002 2.00177 2.00305 2.00871 2.01336 2.02089 2.02397 2.03349 2.05034 2.05789 2.06974 2.07108 2.07780 2.08364 2.09473 2.10849 2.11249 2.13125 2.14450 2.16600 2.17974 2.18861 2.20171 2.20375 2.21551 2.22276 2.23015 2.23666 2.24598 2.25765 2.27306 2.27597 2.29154 2.30889 2.31126 2.31887 2.31959 2.33296 2.33749 2.34846 2.35414 2.35623 2.36678 2.37482 2.39824 2.41289 2.41750 2.44426 2.48522 2.48811 2.50339 2.50997 2.51527 2.51887 2.53514 2.54976 2.57616 2.58431 2.59539 2.60631 2.62361 2.62940 2.66529 2.67079 2.68073 2.74721 2.77065 2.78944 2.79244 2.79302 2.80986 2.83107 2.84088 2.86155 2.88882 2.89644 2.89946 2.92945 2.95847 2.96873 2.97875 2.99369 2.99978 3.01102 3.02020 3.02741 3.05329 3.06602 3.09206 3.12622 3.16678 3.21118 3.21714 3.67162 3.68332 3.69493 3.91133 3.95088 3.97079 3.99075 3.99802 4.01655 4.05778 4.06693 4.12212 4.13781 4.16679 4.18469 4.21021 4.24404 4.24889 4.25402 4.26907 4.30965 4.38273 4.40574 4.43253 4.47075 4.54786 4.57625 4.59467 4.66922 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 49 C C O O H H C C O O H H C C O O H 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 -0.516923 0.593884 -0.622690 -0.531627 0.146934 0.165900 -0.528120 0.629534 -0.560280 -0.629803 0.154804 0.157879 -0.547843 0.584008 -0.593060 -0.616979 0.150617 0.172500 0.429328 1.223567 1.149639 1.127739 -0.228895 -0.569758 -0.714297 -0.767859 -0.751664 -0.679272 -0.751086 -0.685741 -0.692116 -0.725723 -0.687582 0.196423 0.125789 0.532742 -0.845924 0.430480 0.459606 -0.779595 0.457162 0.469229 -0.860648 0.474575 0.442325 0.110352 0.170059 0.137336 0.195076 -4.00000 3.95955722e+00 1.59868969e+00 7.23814686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.0642 4.0635 18.3975 21.3605 -277.6858 -334.1813 -372.3577 0.8317 0.7183 -83.0939 50.3891 -6.1064 -44.2827 0.8317 0.7183 -83.0939 90.1902 79.1529 237.7454 70.1706 54.6318 17.9605 18.3580 -16.2577 65.0048 56.3610 -4557.8176 -9078.7867 -12447.1825 1113.2885 348.5149 981.2481 -3460.6634 575.4381 -3122.7090 -1944.2636 -2456.9554 -3881.9052 -732.0803 85.1107 406.0650 0 -2932.5652806 4.304E-9 4.953E-7 37.46307,-4.5399434,-32.9231266,0.6183253,0.5340559,-61.7782816 C01 [X(C7H19Mg1O19P3)] 3.7535045 1.2735165 7.3980349 -0.000000000 -0.000000000 -0.000000000 0.000000129 0.000000409 -0.000000783 -0.000000107 -0.000000585 0.000000564 -0.000000001 0.000000037 -0.000000071 0.000000102 -0.000000095 -0.000000010 -0.000000021 -0.000000067 0.000000024 -0.000000000 -0.000000000 -0.000000000 0.000001365 -0.000000084 -0.000000594 -0.000000112 0.000000387 0.000000731 -0.000001228 -0.000000749 0.000000798 0.000000008 0.000000037 0.000000085 -0.000000046 0.000000092 -0.000000052 -0.000000000 -0.000000000 -0.000000000 0.000000209 -0.000000543 -0.000000728 -0.000000552 -0.000000956 -0.000000178 0.000000070 0.000000857 0.000001523 -0.000000126 -0.000000094 0.000000045 0.000000043 0.000000132 0.000000181 -0.000000328 -0.000000007 -0.000000207 -0.000000160 0.000000049 -0.000000680 -0.000000288 0.000000254 -0.000000332 0.000000557 0.000000183 0.000000878 -0.000000000 -0.000000000 -0.000000000 -0.000000071 0.000000466 0.000000138 0.000000752 -0.000000396 0.000000106 0.000000041 -0.000000594 0.000000036 -0.000000357 -0.000001753 0.000000574 -0.000000054 -0.000000068 0.000000144 0.000000081 -0.000000012 0.000000120 -0.000000697 0.000000312 0.000000187 -0.000000130 -0.000000071 0.000000636 -0.000000046 -0.000000208 0.000000109 0.000000014 0.000000254 0.000000119 0.000000118 0.000000153 -0.000000150 0.000000047 -0.000000002 -0.000000001 -0.000000000 -0.000000000 -0.000000000 -0.000000571 0.000000539 0.000000369 0.000000201 0.000000128 -0.000000444 0.000000133 -0.000001067 0.000000061 0.000000509 0.000000068 -0.000000065 0.000000475 0.000001916 -0.000002074 -0.000000469 -0.000000257 -0.000000524 0.000000869 -0.000000685 0.000000500 0.000000021 -0.000000177 0.000000304 -0.000000325 0.000001121 -0.000001159 -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;23,26,29,32,25,28,24,31,21,20;36;27,40,30,33,22;37;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2)(3,4);;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;3-1,4.1,5.4;;/rA:49nCC3OO1HHCC3OO1HHCC3O1O1HHHP4P4P4COOOOO1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;s36;s37;s37;s22;s27;s40;s36;s43;s43;s23;s7;s13;s1;/rC:-3.5195,4.6718,1.9226;-2.1593,4.5342,2.5974;-2.1707,3.7132,3.6502;-1.1759,5.1567,2.2265;-3.9125,5.6783,2.1122;-4.2286,3.9314,2.2963;.6119,-2.6214,3.4415;1.1996,-1.8657,2.2851;.4124,-1.482,1.3777;2.4569,-1.6937,2.2808;.9441,-2.1606,4.3805;1.0417,-3.6322,3.441;2.1618,1.3815,4.376;.8478,2.0139,3.8732;.597,1.8326,2.641;.1511,2.7039,4.6676;2.9687,2.1062,4.1948;2.3942,.4954,3.7787;-1.2338,3.4674,3.9505;.6132,-.3668,-3.6246;-.4937,-2.962,-2.4098;-2.0279,.6484,.3775;2.5328,-2.0918,-4.1316;1.6628,-1.1007,-4.6758;1.4218,-.0571,-2.3544;.4417,-2.5831,-1.2023;-1.8164,1.9561,1.3333;.0008,.7693,-4.3914;.1274,-4.028,-3.3005;-.7258,.4312,-.4011;-.4999,-1.4985,-3.344;-1.9496,-3.1269,-2.0243;-3.3248,.8372,-.3504;2.0199,-2.7423,-3.422;3.4022,-1.6237,-3.6513;.9654,-.7199,-.4858;2.8676,-2.0539,-.4485;2.8569,-2.193,.5223;2.1338,-2.6149,-.8197;-2.1672,-.5976,1.4371;-.953,1.9302,1.8219;-1.2931,-1.0533,1.4814;2.2046,.6077,.7151;1.6081,1.0937,1.3425;2.5533,-.1201,1.2813;2.8652,-2.7049,-4.9432;-.4533,-2.7185,3.4714;2.2122,1.1101,5.4103;-3.4052,4.5536,.8653;/R:/0/N:7,23,8,36,10,37,43,27,40,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16/E:(6,7)(8,9)(11,12);;(3,4)/CRV:3.3,4.6,5.1,6.3,7.3,10.1,11.1,12.1,13.1,20.4,21.4,22.4;2.3,4.1;2.3,3.1,4.1 Gaussian 16 GINC-DOBBY FEDERICA Reac 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 0 505.2897829999998 AuxInfo=1/0/N:1,2,3,4;13,14,15,16;7,8,9,10;23,26,29,32,25,28,24,31,21,20;36;27,40,30,33,22;37;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2)(3,4);;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2-1,3.1,4.1,5-1,6.1,9.4,10.4;;3-1,4.1,5.4;;/rA:49nCC3OO1HHCC3OO1HHCC3O1O1HHHP4P4P4COOOOO1O1OOO1O1HHMg6O3HHOHHO3HHHHHH/rB:s1;s2;s2;s1;s1;;s7;s8;s8;s7;s7;;s13;s14;s14;s13;s13;s3;;;;;s20s23;s20;s21;s22;s20;s21;s22;s20s21;s21;s22;s23;s23;s9s25s26s30;s36;s37;s37;s22;s27;s40;s36;s43;s43;s23;s7;s13;s1;/rC:-3.5195,4.6718,1.9226;-2.1593,4.5342,2.5974;-2.1707,3.7132,3.6502;-1.1759,5.1567,2.2265;-3.9125,5.6783,2.1122;-4.2286,3.9314,2.2963;.6119,-2.6214,3.4415;1.1996,-1.8657,2.2851;.4124,-1.482,1.3777;2.4569,-1.6937,2.2808;.9441,-2.1606,4.3805;1.0417,-3.6322,3.441;2.1618,1.3815,4.376;.8478,2.0139,3.8732;.597,1.8326,2.641;.1511,2.7039,4.6676;2.9686,2.1062,4.1948;2.3942,.4954,3.7787;-1.2338,3.4674,3.9505;.6132,-.3668,-3.6246;-.4937,-2.962,-2.4098;-2.0279,.6484,.3775;2.5328,-2.0918,-4.1316;1.6628,-1.1007,-4.6758;1.4218,-.0571,-2.3544;.4417,-2.5831,-1.2023;-1.8164,1.9561,1.3333;.0008,.7693,-4.3914;.1274,-4.028,-3.3005;-.7258,.4312,-.4011;-.4999,-1.4985,-3.344;-1.9496,-3.1269,-2.0243;-3.3248,.8372,-.3504;2.0199,-2.7423,-3.422;3.4022,-1.6237,-3.6513;.9654,-.7199,-.4858;2.8676,-2.0539,-.4485;2.8569,-2.193,.5223;2.1338,-2.6149,-.8197;-2.1672,-.5976,1.4371;-.953,1.9302,1.8219;-1.2931,-1.0533,1.4814;2.2046,.6077,.7151;1.6081,1.0937,1.3425;2.5533,-.1201,1.2813;2.8652,-2.7049,-4.9432;-.4533,-2.7185,3.4714;2.2122,1.1101,5.4103;-3.4052,4.5536,.8653;/R:/0/N:7,23,8,36,10,37,43,27,40,33,29,32,28,24,9,30,26,25,31,22,21,20;1,2,3,4;13,14,15,16/E:(6,7)(8,9)(11,12);;(3,4)/CRV:3.3,4.6,5.1,6.3,7.3,10.1,11.1,12.1,13.1,20.4,21.4,22.4;2.3,4.1;2.3,3.1,4.1 Reac 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 49 12 12 16 16 1 1 12 12 16 16 1 1 12 12 16 16 1 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 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 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 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_TS_prod_prod2_attempt3_IRC_1_1st.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 R47 1 1 1 2 2 3 7 7 7 8 8 9 10 10 13 13 13 14 14 15 15 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 25 26 26 27 30 37 37 40 43 43 2 5 6 3 4 19 8 11 12 9 10 42 38 45 14 17 18 15 16 41 44 19 24 25 28 31 26 29 31 32 27 30 33 40 24 34 35 36 36 39 41 36 38 39 42 44 45 1.5247 1.0971 1.0912 1.3351 1.2215 1.0141 1.5013 1.0974 1.0984 1.261 1.269 1.7616 1.8713 1.8667 1.5425 1.0995 1.0936 1.2704 1.262 1.7558 1.804 1.7364 1.6569 1.5372 1.5012 1.612 1.5737 1.5217 1.7363 1.5151 1.6335 1.5327 1.4991 1.6416 1.4267 1.0908 1.098 2.0346 2.0638 1.7351 0.9925 2.0475 0.9807 0.9954 0.9868 0.9928 0.9858 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 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 2 2 2 5 5 6 1 1 3 2 8 8 8 11 11 12 7 7 9 8 8 8 38 14 14 14 17 17 18 13 13 15 14 14 41 14 24 24 24 25 25 28 26 26 26 29 29 31 27 27 27 30 30 33 24 24 24 34 34 35 20 20 21 21 36 22 22 20 25 25 26 38 10 26 22 15 9 44 15 10 1 1 1 1 1 1 2 2 2 3 7 7 7 7 7 7 8 8 8 9 10 10 10 13 13 13 13 13 13 14 14 14 15 15 15 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 25 26 26 26 27 30 31 36 36 36 37 38 39 40 41 42 43 44 45 5 6 49 6 49 49 3 4 4 19 11 12 47 12 47 47 9 10 10 42 38 45 45 17 18 48 18 48 48 15 16 16 41 44 44 19 25 28 31 28 31 31 29 31 32 31 32 32 30 33 40 33 40 40 34 35 46 35 46 46 23 36 36 39 39 41 36 21 26 30 30 39 37 37 42 27 40 45 43 43 109.0173 111.5295 109.3952 109.3001 108.0851 109.4455 113.3792 122.5387 124.0368 111.9989 109.2203 108.0403 117.1888 105.5591 108.397 107.8231 117.5829 117.3033 125.0863 129.495 100.3001 99.6269 73.1833 107.5307 109.5819 117.3208 106.7455 106.9666 108.192 115.2052 119.2933 125.4152 128.2316 130.2317 100.4702 114.8857 106.2704 105.638 103.7016 118.9578 111.1516 109.7909 112.0345 102.2398 113.7093 106.0803 117.7103 103.0162 107.5033 107.1798 103.9421 120.4036 107.0017 109.6096 112.0649 110.7044 107.3463 109.9981 107.3223 109.278 116.8764 125.1165 129.3905 138.1091 72.0909 112.3212 143.3626 133.0796 91.8435 92.2972 108.1966 106.3317 153.4714 142.2599 107.7219 177.6417 165.3205 102.1846 172.8063 155.7242 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 A81 A82 3 3 19 19 16 16 20 20 -1 -2 182.3826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 194.8624 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 5 5 6 6 49 49 1 4 2 11 11 12 12 47 47 7 10 7 7 9 9 8 8 45 8 38 17 17 18 18 48 48 13 13 16 16 13 15 14 44 14 41 25 28 31 24 28 31 24 25 28 29 29 31 31 32 32 26 29 32 30 33 40 27 33 40 27 30 33 34 35 46 20 20 21 21 39 39 21 36 22 22 22 39 38 22 45 44 1 1 1 1 1 1 2 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 25 25 26 26 26 26 26 26 27 30 30 37 37 40 43 43 2 2 2 2 2 2 3 3 16 8 8 8 8 8 8 9 9 10 10 10 10 42 38 38 45 45 14 14 14 14 14 14 15 15 15 15 16 16 41 41 44 44 24 24 24 25 25 25 31 31 31 26 26 26 26 26 26 31 31 31 27 27 27 30 30 30 40 40 40 24 24 24 36 36 36 36 36 36 39 39 41 36 36 38 39 42 44 45 3 4 3 4 3 4 19 19 14 9 10 9 10 9 10 42 42 38 45 38 45 40 37 37 43 43 15 16 15 16 15 16 41 44 41 44 19 19 27 27 43 43 23 23 23 36 36 36 21 21 21 36 39 36 39 36 39 20 20 20 41 41 41 36 36 36 42 42 42 20 20 20 26 30 25 30 25 30 37 37 15 25 26 10 26 9 15 10 109.9094 -67.7342 -10.8736 171.4828 -132.092 50.2644 166.7972 -15.6 -59.6517 -128.8084 52.9995 116.842 -61.3501 -5.1092 176.6988 29.3173 -152.6461 132.5514 -152.9596 -45.4902 28.9987 124.4101 73.2559 -23.7885 -8.4324 89.511 86.7317 -90.074 -28.931 154.2632 -152.7617 30.4326 158.9523 -6.8672 -24.4662 169.7143 175.2252 -1.2281 -147.4227 21.6132 36.6493 -132.0655 43.349 170.6102 -73.9129 -122.2766 118.8793 -10.0982 73.9635 -39.836 -173.5415 133.5953 24.9594 20.4191 -88.2168 -89.8837 161.4804 34.155 -83.3649 152.3484 -46.5299 -177.2935 66.6857 102.7851 -134.2489 -8.3526 -99.6787 13.897 146.0209 41.7975 -81.4116 159.3911 40.6011 -67.6983 -48.3475 44.6789 89.976 -176.9976 131.5874 1.9062 15.5229 166.1146 73.4163 -102.3443 88.8125 17.7673 3.9732 68.2166 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|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. 0.00001 0.00017 0.00051 0.00093 0.00123 0.00170 0.00175 0.00234 0.00321 0.00414 0.00455 0.00539 0.00717 0.00744 0.00901 0.00966 0.01150 0.01214 0.01291 0.01535 0.01570 0.01755 0.01909 0.02129 0.02221 0.02402 0.02494 0.02626 0.03041 0.03079 0.03177 0.03475 0.03585 0.04060 0.04167 0.04542 0.04684 0.04973 0.05394 0.05796 0.05981 0.06183 0.06480 0.06558 0.06628 0.06959 0.07481 0.08062 0.08645 0.08726 0.08989 0.09540 0.09915 0.10932 0.11445 0.11951 0.12640 0.12719 0.12747 0.12942 0.13281 0.13736 0.13910 0.14050 0.14107 0.14288 0.14492 0.15142 0.15344 0.15586 0.16675 0.16732 0.17274 0.17931 0.18513 0.19885 0.20185 0.20862 0.21854 0.22194 0.23520 0.23651 0.24078 0.25133 0.26047 0.26786 0.28013 0.30432 0.31213 0.32503 0.33062 0.33177 0.33293 0.33694 0.34031 0.34287 0.34736 0.35084 0.35351 0.37141 0.37597 0.38628 0.40332 0.41868 0.42516 0.42791 0.43921 0.44971 0.45321 0.45654 0.49965 0.50731 0.53742 0.54988 0.56213 0.58220 0.58861 0.70960 0.71298 0.83815 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= 87.96 degrees. 1 2 0.00002350 0.00000002 0.00000002 0.00000001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000094 0.000024 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.066411e-10 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 49 49 49 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 1.524653 0.000000 2.392206 1.335127 0.000000 2.412489 1.221513 2.258394 0.000000 1.097067 2.148999 3.043150 2.788205 0.000000 1.091154 2.176286 2.472938 3.290191 1.784789 0.000000 8.518521 7.719693 6.921907 8.072825 9.545764 8.226853 0.000000 8.070898 7.234467 6.659272 7.413486 9.114548 7.941800 1.501253 0.000000 7.323003 6.655535 6.231131 6.878653 8.397332 7.189511 2.365812 1.261019 0.000000 8.738707 7.758591 7.247372 7.754221 9.743930 8.737204 2.368942 1.269008 2.245044 0.000000 8.523323 7.591516 6.688597 7.916904 9.496364 8.259205 1.097430 2.131394 3.124067 2.629654 0.000000 9.595087 8.811768 8.019820 9.145313 10.629910 9.289509 1.098397 2.116970 3.045696 2.665781 1.748568 0.000000 7.008750 5.636893 4.973387 5.478368 7.777168 7.187843 4.393059 3.980197 4.500014 3.732814 3.745647 5.221686 0.000000 5.472043 4.125833 3.471207 4.084676 6.260199 5.651042 4.661261 4.206710 4.317212 4.344046 4.206301 5.665849 1.542464 0.000000 5.051991 3.859709 3.495022 3.790044 5.950168 5.273573 4.525367 3.763917 3.552041 4.002989 4.369464 5.540896 2.379544 1.270433 0.000000 4.988090 3.601876 2.728511 3.706209 5.647106 5.129512 5.484006 5.258955 5.330463 5.509301 4.937128 6.514875 2.424197 1.262008 2.250528 0.000000 7.337670 5.894267 5.412237 5.509716 8.027899 7.663976 5.335884 4.748896 5.229298 4.285370 4.726409 6.099986 1.099486 2.147031 2.848460 2.918776 0.000000 7.473907 6.200110 5.586526 6.073095 8.331513 7.606956 3.606219 3.038520 3.688161 2.653270 3.085368 4.356619 1.093597 2.169296 2.512445 3.270946 1.760027 0.000000 3.284427 1.955870 1.014137 2.414368 3.929721 3.452638 6.382723 6.094008 5.816073 6.560980 6.050078 7.472743 4.007781 2.540096 2.781932 1.736412 4.424153 4.693065 0.000000 8.557870 8.391587 8.793077 8.242847 9.483452 8.773544 7.417059 6.124955 5.129045 6.327227 8.210270 7.795457 8.334511 7.870156 6.640458 8.854540 8.532678 7.663171 8.688768 0.000000 9.284388 9.167288 9.170273 9.374120 10.334046 9.144248 5.964565 5.109940 4.166139 5.684765 6.986949 6.085942 8.483239 8.126212 7.049060 9.088908 9.016397 7.654513 9.074108 3.071844 0.000000 4.560609 4.477054 4.485876 4.946611 5.644508 4.393514 5.200771 4.514031 3.390376 5.405716 5.722547 6.093538 5.837742 4.728019 3.662786 5.232386 6.454637 5.580927 4.619918 4.901339 4.812334 0.000000 10.910077 10.545069 10.787818 10.330551 11.870223 11.104736 7.830860 6.557649 5.934679 6.425197 8.659337 7.870238 9.196757 9.152717 8.063310 10.300339 9.334965 8.323794 10.507759 2.630186 3.589150 6.974372 0.000000 10.184091 9.962853 10.353270 9.739293 11.095744 10.423119 8.325064 7.018070 6.193002 7.026803 9.146323 8.525022 9.399160 9.135047 7.954596 10.200890 9.522382 8.634824 10.181871 1.656898 3.640020 6.497445 1.426656 0.000000 8.066715 7.643598 7.948380 7.410573 9.016706 8.334614 6.389403 4.984550 4.120474 5.023491 7.071932 6.820038 6.922130 6.588009 5.404276 7.651589 7.068593 6.234283 7.695916 1.537233 3.480080 4.456717 2.921061 2.556483 0.000000 8.836806 8.476926 8.367444 8.618441 9.909396 8.745946 4.647038 3.640185 2.805265 4.121157 5.621204 4.797978 7.056504 6.859846 5.856093 7.905214 7.583097 6.172499 8.122047 3.287738 1.573749 4.363228 3.632540 3.969113 2.944310 0.000000 3.259238 2.891714 2.929282 3.384073 4.342257 3.263146 5.594120 4.960658 4.097622 5.699129 5.818359 6.621176 5.041294 3.681412 2.747738 3.943089 5.577425 5.083609 3.077895 5.989948 6.320470 1.633457 8.072593 7.586690 5.304599 5.668567 0.000000 8.215133 8.226988 8.834519 8.026847 9.039342 8.521338 8.557092 7.277050 6.206468 7.524405 9.296218 9.044475 9.050493 8.400580 7.137299 9.264467 9.182467 8.517836 8.853904 1.501182 4.253688 5.183926 3.829397 2.517898 2.617483 4.647941 6.122345 0.000000 10.782708 10.645421 10.654531 10.798367 11.825032 10.660798 6.904176 6.084744 5.333732 6.482759 7.946774 6.814724 9.608852 9.406638 8.358773 10.431185 10.093561 8.701405 10.517210 3.707499 1.521665 6.327925 3.197762 3.580212 4.282349 2.566900 7.814097 4.921379 0.000000 5.584572 5.280239 5.410423 5.425660 6.633620 5.639001 5.086560 4.024726 2.849589 4.673048 5.689453 5.864878 5.662385 4.821965 3.601218 5.623748 6.130034 5.216291 5.330487 3.580516 3.949963 1.532691 5.558793 5.130711 2.943807 3.330256 2.554072 4.069925 5.386858 0.000000 8.656082 8.628282 8.880990 8.705128 9.639692 8.671891 6.967039 5.891499 4.809061 6.357588 7.886124 7.277723 8.658952 8.138864 6.936878 9.070274 9.047534 7.942561 8.854910 1.611961 1.736259 4.560078 3.188979 2.570797 2.598034 2.578731 5.961960 2.547672 2.606463 3.526340 0.000000 8.880362 8.949592 8.890110 9.342630 9.924458 8.583776 6.057315 5.484402 4.456231 6.324926 7.094209 6.250800 8.842660 8.308591 7.269564 9.120958 9.500028 8.103326 8.927216 4.092299 1.515062 4.475226 5.060100 4.917860 4.571536 2.586418 6.093223 4.958563 2.599023 4.097760 2.548517 0.000000 4.461930 4.869920 5.060442 5.469616 5.463253 4.170967 6.468164 5.892467 4.725652 6.837860 7.042134 7.308627 7.262113 6.052643 5.031914 6.383355 7.866176 7.062107 5.457913 5.260897 5.166206 1.499114 7.562256 6.880387 5.229338 5.158497 2.522319 5.233892 6.655103 2.630996 4.732551 4.517323 0.000000 10.687285 10.326934 10.452268 10.223139 11.693068 10.783424 7.007439 5.831986 5.216235 5.814825 7.897698 6.989207 8.822376 8.787174 7.727533 9.929491 9.078726 7.903965 10.173551 2.768249 2.718624 6.505261 1.090843 2.096312 2.950898 2.728207 7.707476 4.165070 2.291076 5.170599 2.811095 4.225900 7.128289 0.000000 10.890861 10.387257 10.623129 10.073762 11.833935 11.156306 7.686922 6.336457 5.852306 6.007348 8.416621 7.739922 8.660650 8.739243 7.707694 9.924785 8.698333 7.791748 10.256672 3.059277 4.302370 7.133039 1.097964 2.085300 2.838643 3.960140 8.055750 4.224133 4.077697 5.641454 3.916121 5.792084 7.886919 1.792950 0.000000 7.415198 6.846542 6.825960 6.817344 8.454654 7.506895 4.377639 3.007521 2.087840 3.290378 5.075059 4.889413 5.429921 5.146640 4.053157 6.240415 5.823007 4.658764 6.484682 3.178224 3.295148 3.402629 4.198926 4.264671 2.034620 2.063766 4.267178 4.289771 4.423601 2.047523 3.304967 4.081372 4.566028 3.717974 4.095757 0.000000 9.573523 8.828937 8.685817 8.688991 10.597864 9.680666 4.532354 3.207834 3.112856 2.783440 5.199037 4.577418 5.964578 6.269246 5.459505 7.496053 6.235151 4.959084 8.164454 4.244590 3.996201 5.652553 3.698474 4.497766 3.116141 2.594832 6.418357 5.633408 4.420304 4.369248 4.475723 5.180672 6.834722 3.167643 3.275484 2.323623 0.000000 9.473331 8.644218 8.363208 8.554834 10.502840 9.532066 3.707486 2.441576 2.685616 1.871285 4.306433 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5.326595 5.047688 2.177245 2.979611 2.882110 3.570138 4.592013 3.597786 3.947154 0.000000 6.279431 5.253994 5.144544 5.003964 7.217187 6.559709 4.381791 3.132618 2.839962 3.061144 4.501210 5.201772 3.096991 2.798031 1.804006 3.971346 3.318384 2.628867 4.529070 5.272105 5.911565 3.788164 6.400664 6.406087 3.876418 4.621210 3.531456 5.963738 7.069787 2.987708 5.755575 6.465731 5.221603 6.130675 5.961646 2.654235 3.834306 3.610357 4.324960 4.137902 2.736511 3.611914 0.992784 0.000000 7.762252 6.752991 6.528577 6.530297 8.724605 7.964939 3.833063 2.426393 2.539240 1.866733 4.044566 4.391380 3.461978 3.765692 3.080460 5.021225 3.690164 2.577068 5.859814 5.281347 5.566442 4.732382 5.760832 6.102521 3.808248 4.085785 4.838192 6.283731 6.492259 3.726539 5.710980 6.343796 6.175030 5.411215 5.226048 2.450248 2.613569 2.228264 3.288491 4.747178 4.097550 3.963074 0.985795 1.539655 0.000000 11.929702 11.597801 11.848936 11.381497 12.883844 12.115005 8.682576 7.465020 6.889478 7.305829 9.535046 8.630151 10.200002 10.201202 9.124350 11.357285 10.327609 9.302406 11.575695 3.503843 4.215004 7.968517 1.070042 2.022529 3.974361 4.458984 9.112430 4.536375 3.456049 6.584812 3.916134 5.646256 8.482620 1.740694 1.768130 5.236191 4.541572 5.489377 4.188804 8.394870 9.045903 7.829070 6.589857 7.451143 6.747015 0.000000 8.149620 7.501692 6.659407 8.005630 9.182579 7.736634 1.069958 2.206006 2.581017 3.307052 1.757930 1.752347 4.946429 4.924353 4.743935 5.585567 5.959035 4.304836 6.253346 7.551194 5.886362 4.836066 8.192364 8.571508 6.673761 4.760486 5.317994 8.613572 6.921727 4.999085 6.923859 5.710327 5.957702 7.323604 8.172841 4.654640 5.180249 4.464345 5.011682 3.402034 4.957826 2.727245 5.071940 4.828463 4.537387 9.045274 0.000000 7.596244 6.224725 5.393024 6.163710 8.322169 7.690366 4.512313 4.432525 5.120563 4.208893 3.655967 5.266580 1.070565 2.245242 3.286332 2.709279 1.744119 1.753024 4.423040 9.293418 9.222705 6.597043 10.069891 10.340118 7.891677 7.778217 5.793780 10.053844 10.325898 6.547214 9.528809 9.515524 7.994942 9.637796 9.539505 6.298180 6.690752 5.934528 7.259095 6.154791 4.854641 5.692408 4.721977 4.112452 4.321875 11.053277 5.051924 0.000000 1.070029 2.133791 3.160051 2.680806 1.754235 1.764360 8.617051 8.026628 7.159994 8.683120 8.738078 9.665186 7.306106 5.795385 5.155071 5.525080 7.596171 7.654427 3.926019 7.779204 8.699826 4.169504 10.217140 9.399913 7.411145 8.366932 3.080615 7.318084 10.172336 5.077148 7.923811 8.334087 3.911017 10.051979 10.242006 6.981229 9.205074 9.211267 9.214468 5.328604 3.716328 6.023122 6.860210 6.109967 7.584226 11.213422 8.269724 8.004442 0.000000 0.1776558 0.0797201 0.0694489 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= 504 RedAO= T EigKep= 3.80D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 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= 495 495 495 495 495 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.56528057576 -2932.56528058 1 2.912963663611e+03 -1.600119779463e+04 5.685582226322e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220704044 LenY= 3220449524 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=0111110111110111111111011111111111101111111110000 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. 22436 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 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= 660000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=0 IntGTp=1. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 1.45D+02 3.23D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 3.93D+01 1.57D+00. 123 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 4.04D-01 4.23D-02. 123 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 2.29D-03 4.46D-03. 123 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 6.63D-06 2.41D-04. 121 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 1.21D-08 7.20D-06. 32 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 1.56D-11 2.53D-07. 3 vectors produced by pass 7 Test12= 5.03D-14 1.00D-09 XBig12= 1.66D-14 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 771 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.519 -13.767 230.060 9.102 0.067 251.280 306.794 -9.813 262.899 8.035 -4.019 289.342 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) PT14049.200S Thu Oct 24 18:16:27 2024 -19.03734 -19.02839 -19.02812 -19.02638 -19.02518 -19.01894 -19.01449 -19.01196 -19.00851 -19.00778 -19.00190 -18.96964 -18.96665 -18.95347 -18.95236 -18.94950 -18.92558 -18.92396 -10.21861 -10.20136 -10.19060 -10.10440 -10.09717 -10.09118 -10.08550 -6.51703 -6.51511 -6.48126 -4.68190 -4.68069 -4.67970 -4.67896 -4.67879 -4.67690 -4.64726 -4.64403 -4.64268 -2.92088 -1.66644 -1.66551 -1.66524 -0.98409 -0.95872 -0.93608 -0.91945 -0.91411 -0.89783 -0.89431 -0.88624 -0.86955 -0.86626 -0.85780 -0.84580 -0.83126 -0.81349 -0.80274 -0.78723 -0.78609 -0.76200 -0.74776 -0.64997 -0.64130 -0.62666 -0.57044 -0.50209 -0.45547 -0.44670 -0.44154 -0.42197 -0.41790 -0.40495 -0.38959 -0.38794 -0.38342 -0.36496 -0.36329 -0.36082 -0.35802 -0.35308 -0.34329 -0.34056 -0.33860 -0.33325 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2.89644 2.89946 2.92945 2.95847 2.96873 2.97875 2.99369 2.99978 3.01102 3.02020 3.02741 3.05329 3.06602 3.09206 3.12622 3.16678 3.21118 3.21714 3.67162 3.68332 3.69493 3.91133 3.95088 3.97079 3.99075 3.99802 4.01655 4.05778 4.06693 4.12212 4.13781 4.16679 4.18469 4.21021 4.24404 4.24889 4.25402 4.26907 4.30965 4.38273 4.40574 4.43253 4.47075 4.54786 4.57625 4.59467 4.66922 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 49 C C O O H H C C O O H H C C O O H 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 -0.516923 0.593883 -0.622690 -0.531626 0.146934 0.165900 -0.528120 0.629534 -0.560280 -0.629804 0.154804 0.157879 -0.547842 0.584009 -0.593062 -0.616978 0.150617 0.172500 0.429328 1.223567 1.149639 1.127739 -0.228895 -0.569758 -0.714297 -0.767859 -0.751665 -0.679272 -0.751086 -0.685741 -0.692117 -0.725724 -0.687582 0.196423 0.125789 0.532742 -0.845923 0.430480 0.459606 -0.779594 0.457162 0.469229 -0.860648 0.474575 0.442325 0.110352 0.170059 0.137336 0.195076 -4.00000 3.95955688e+00 1.59868997e+00 7.23814963e+00 2.55519312e+02 -1.37667435e+01 2.30059632e+02 9.10217574e+00 6.71033481e-02 2.51280417e+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3121 25.6366 38.6935 51.0887 57.2116 65.6973 70.2150 76.6780 82.1503 89.7768 90.7120 95.6825 109.6004 110.8343 128.0462 129.6615 137.3323 158.7727 159.7319 168.5289 183.6333 187.7203 193.3391 203.1131 216.8830 229.1105 237.0952 246.3625 262.3928 267.0727 280.7765 313.0255 321.6416 342.1697 351.8086 377.5596 388.2605 391.9250 409.4457 436.2816 444.2343 480.7038 482.1661 485.0332 485.8393 492.9494 503.4742 510.5638 517.9689 528.0029 555.3415 561.6429 574.8307 616.9210 621.4177 626.7189 646.8149 684.2437 707.6168 720.7968 737.1529 752.4083 757.4720 769.5113 771.0281 812.8967 831.6903 832.2835 853.5395 860.3241 869.1012 890.3081 930.2222 949.2700 973.3993 1003.8063 1052.3006 1069.6934 1106.2081 1126.7200 1143.3532 1150.6208 1153.2813 1200.1588 1204.7592 1210.2143 1211.4316 1234.7578 1239.8509 1250.0282 1271.8240 1311.4020 1317.9853 1404.9186 1419.8173 1428.5010 1435.4645 1441.9189 1461.5139 1487.5126 1638.2803 1644.9556 1698.6982 1757.2862 1780.4883 2944.6994 2946.4563 2950.4111 2970.6546 2977.0335 2979.1579 3013.3812 3033.9793 3037.0812 3292.8350 3324.3321 3381.1591 3441.9936 3476.8124 3566.8812 12.6074 16.1978 14.2493 12.4588 11.5441 13.8197 11.3681 13.8751 15.0615 11.0978 13.5266 12.7056 13.0415 11.9913 11.3611 12.1380 13.0992 12.4845 10.9898 12.1177 11.4807 8.6104 10.3572 7.8800 11.2169 12.0047 7.8607 9.4899 13.4089 8.4651 12.8016 16.2547 10.5205 16.9076 10.7207 10.0046 7.9591 12.5744 7.8815 12.2476 6.5353 4.8598 2.9117 11.3880 16.1166 3.6726 5.2604 7.5875 17.0887 12.2796 2.9568 1.6933 1.3244 1.0784 1.0750 1.3817 15.6140 7.2438 1.1125 1.1304 2.6008 1.1465 2.8082 3.6120 2.6570 11.2094 2.2201 5.9676 6.0400 1.2385 12.8954 6.7877 2.1776 1.5397 2.7502 1.1690 15.7911 15.1141 7.4541 1.0390 1.0317 1.0728 1.2233 1.1280 2.4629 1.0758 15.6339 1.0986 15.2803 1.0706 2.6189 1.0477 1.8073 7.4360 1.0925 1.0348 1.1533 1.3897 7.1588 1.0323 7.3631 6.7799 1.1361 1.0866 9.9872 1.0081 1.0081 1.0080 1.0174 1.0080 1.0653 1.0092 1.0079 1.0080 1.0637 1.0691 1.0641 1.0675 1.0682 1.0693 0.0028 0.0063 0.0126 0.0192 0.0223 0.0351 0.0330 0.0481 0.0599 0.0527 0.0656 0.0685 0.0923 0.0868 0.1098 0.1202 0.1456 0.1854 0.1652 0.2028 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33.0921 30.7451 28.6033 10.3948 103.9091 79.8481 23.9706 27.2043 25.1012 275.0707 103.4029 55.2045 20.3005 127.0142 182.0272 92.0534 4.8501 164.8458 75.5587 113.2444 331.7141 27.8516 0.8494 33.2824 40.3280 51.7589 85.1646 85.0825 102.7171 427.3399 115.8769 421.8109 493.6788 748.6603 40.1849 12.5659 271.8004 577.4735 171.0984 380.7358 3.5761 2.3012 4.5831 85.2388 3.3356 182.0431 12.7161 396.8985 155.3665 461.6795 20.4282 463.6450 25.0070 399.1270 310.6466 83.1861 15.3396 36.9153 12.7310 322.2753 9.4316 898.9748 744.7875 115.0007 130.0275 453.5401 64.1123 43.4800 26.2892 443.3022 27.5257 1418.6620 9.8488 22.1412 20.7129 632.7853 1055.7878 1182.7782 1046.6217 496.7075 551.7865 -0.01 0.05 0.02 0.01 -0.00 -0.02 -0.04 0.13 0.08 -0.04 -0.01 -0.00 0.02 -0.02 -0.00 -0.01 0.05 0.03 -0.02 0.10 0.05 -0.01 0.04 0.02 0.01 -0.04 0.02 -0.00 -0.00 -0.05 0.04 0.07 -0.01 0.11 0.17 -0.04 0.01 0.02 0.00 0.04 -0.05 -0.01 -0.05 -0.01 0.00 0.02 0.03 -0.01 -0.04 -0.06 0.01 0.03 -0.07 0.06 0.08 0.21 -0.01 -0.04 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