Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required ES64L-G16RevC.02 12-Apr-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=(ModRedundant,CalcFC,tight) 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 0 505.2897829999999 AuxInfo=1/0/N:1,4,6,5;13,16,17,18;7,10,11,12;33,24,26,27,30,31,32,28,25,29;36;20,22,23,21;37;40;43/E:;2*(3,4);(2,3,4)(5,6);;(1,2,3);;;/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;;1.1,2-1,3.1;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1O1HO1POO1O1P4OO1OP4OO1OCHHMg6OHHO3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;;s37;s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:-3.5345,-4.5087,.2806;-4.2265,-5.3136,.5522;-2.5177,-4.7592,.5832;-3.9992,-3.1947,.888;-4.9794,-2.5854,.4921;-3.2216,-2.7808,1.8902;3.0014,.1324,3.5476;2.3793,.1866,4.4522;4.0186,.4308,3.8205;2.4352,1.1169,2.5198;1.2368,.9314,2.1232;3.1708,2.0793,2.177;-1.6676,.8825,4.2446;-1.9862,1.9306,4.1889;-.7365,.7673,3.6845;-2.773,-.0374,3.7072;-3.6445,-.4634,4.4792;-2.7013,-.3066,2.4399;-3.3212,-1.7837,2.1062;-.185,-3.3327,-.1862;.5452,-2.1255,.3347;-.1323,-.7741,.1254;1.9146,-2.2423,.9261;1.9534,-1.4378,-2.2268;2.2328,.0459,-2.3967;2.1199,.885,-1.0758;3.4364,.454,-3.2304;.8693,.6026,-3.3364;-.2451,1.7346,-3.106;-.4887,1.9603,-1.6058;-1.4399,1.4888,-3.983;.465,3.1014,-3.7447;1.7184,3.5444,-3.2314;2.3405,2.7062,-2.9063;1.5736,4.2289,-2.3845;.4477,1.1894,.0694;-.5561,-2.2229,2.4478;-1.2801,-2.8243,2.1922;-.996,-1.3528,2.3446;-1.2031,1.8006,1.299;-.5892,1.8871,2.0511;-1.7478,1.0068,1.5452;1.6136,3.1196,.2308;2.2063,2.8619,.9929;2.0467,2.6576,-.5252;-1.4643,.6375,5.2662;3.0119,-.8965,3.2542;2.2636,4.0531,-3.9988;-3.5656,-4.3734,-.7804;/R:/0/N:7,33,10,36,12,40,43,20,23,24,27,31,32,11,22,26,30,28,21,25,29;1,4,6,5;13,16,17,18;37/E:(6,7)(8,9)(10,11);;(3,4);/CRV:3.3,4.6,5.1,6.3,7.3,8.1,9.1,10.1,11.1,12.1,20.4,21.4;2.3,4.1;2.3,3.1,4.1; g16 /opt/Gaussian16/g16/l1.exe "/tmp/Gau-54344.inp" -scrdir="/tmp/" chk=fwdalt_ener_opt_freq.chk nprocshared=16 mem=64GB #p freq b3lyp/6-31g(d) nosymm int=superfinegrid scf opt=(ModRedundant, 1/7=10,10=4,18=120,19=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=2,72=1,74=-5,75=-7,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1,90=-1/1,2,3,16 1/7=10,10=4,18=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 Title Card Required 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 1 1 12 16 16 12 1 1 12 16 16 12 1 1 12 16 16 1 16 31 16 16 16 31 16 16 16 31 16 16 16 12 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1 1 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 1 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/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 R48 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 18 20 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 36 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 42 21 22 23 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 40 38 39 41 42 44 45 1.0957 1.09 1.5203 1.2201 1.3343 1.0251 1.9654 1.0992 1.0947 1.5317 1.2758 1.2589 2.0623 1.7161 1.0969 1.0927 1.5352 1.9859 1.2398 1.2975 1.6363 2.0029 1.8533 1.5039 1.5261 1.4963 2.0481 1.5194 1.569 1.5199 1.7471 2.0495 1.8575 1.6051 1.5365 1.5024 1.6674 2.0682 1.425 1.0933 1.0985 2.1472 0.9753 0.9804 0.9747 0.9937 0.9993 0.9862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 16 19 19 39 6 20 20 22 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 22 26 30 38 18 36 36 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 18 18 18 19 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 36 36 37 39 40 40 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 42 39 42 42 18 22 23 23 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 40 30 40 39 37 41 42 42 15 40 40 45 43 110.5776 110.0522 108.6808 111.8942 109.3537 106.137 123.1982 112.9566 123.8447 113.7908 133.1759 94.8829 107.8986 108.1414 106.1771 109.6076 108.7454 115.9559 117.5408 117.2613 125.1224 140.8213 102.0138 108.7935 110.2215 108.8134 111.7719 107.66 109.5015 115.1759 119.606 115.2448 125.1491 111.4443 101.6498 110.662 80.8733 137.4082 84.7863 152.1569 116.5985 121.2375 121.9838 136.6299 114.5114 117.9805 103.1654 112.0363 103.0762 103.739 127.4871 139.7043 70.1542 133.5819 110.7203 110.6657 103.1487 117.8977 108.73 104.432 131.6309 119.4332 111.6746 110.8219 109.7308 108.8751 106.7239 108.8934 95.9669 104.5509 92.2652 88.4036 90.5525 100.7577 147.1966 89.02 109.626 102.9932 77.034 122.9246 122.545 101.732 133.756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 A86 A87 A88 A89 26 18 12 26 18 12 36 42 44 36 42 44 40 40 43 40 40 43 22 7 1 22 7 1 -1 -1 -1 -2 -2 -2 188.232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.8098 169.5568 178.944 193.5375 186.4618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 3 3 49 49 1 1 5 5 4 38 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 13 17 17 17 16 39 42 16 19 42 16 16 19 19 39 39 20 20 23 21 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 29 22 22 30 30 38 36 36 42 42 44 1 1 1 1 1 1 4 4 4 4 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 36 36 36 36 37 40 40 40 40 43 4 4 4 4 4 4 6 6 6 6 19 19 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 18 18 19 19 19 39 39 39 40 40 40 40 40 40 22 22 22 36 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 36 33 33 33 40 40 40 40 39 41 41 41 41 45 5 6 5 6 5 6 19 38 19 38 18 18 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 42 19 39 42 6 6 6 37 37 37 36 41 36 41 36 41 23 36 36 26 30 40 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 40 34 35 48 41 42 41 42 18 11 15 11 15 26 -71.6231 108.61 165.0149 -14.752 45.8 -133.9669 161.1207 38.3548 -18.6445 -141.4103 -134.0831 7.9317 -60.6875 116.3163 -178.077 -1.0733 58.362 -124.6343 121.1994 -55.5439 177.3973 -5.8511 -96.5143 142.9167 -95.2005 -35.6591 86.2841 -153.4237 -88.9482 91.1662 149.9331 -29.9526 30.724 -149.1617 177.2322 -61.7891 150.0115 65.3486 -23.4246 -29.8669 -114.5298 156.697 -101.9133 -2.902 68.9935 83.1156 -27.0631 -166.8272 128.8206 37.5078 -40.5338 -131.8466 28.0062 -63.3066 -175.1751 -158.697 16.4781 43.8331 133.7294 -135.111 -63.6882 -167.7501 158.5089 54.4471 47.5897 -56.4722 123.369 3.9136 -113.043 47.5578 -56.9075 -174.2753 81.2594 148.9175 23.8338 -27.95 -160.5854 88.2129 5.4204 134.2643 -107.2277 -57.8353 59.7362 -173.5787 -70.9513 24.7997 -163.4353 32.6501 -88.9233 150.7825 104.0775 0.6251 -151.3366 105.2109 31.3923 -21.0305 -116.5475 88.8956 -6.6214 74.9161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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= 3.75D-03 NBF= 504 NBsUse= 504 1.00D-06 EigRej= -1.00D+00 NBFU= 504 Berny optimization. local minimum Step number 90 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00068 0.00118 0.00187 0.00212 0.00266 0.00301 0.00356 0.00453 0.00495 0.00636 0.00750 0.00850 0.00886 0.01010 0.01162 0.01392 0.01405 0.01462 0.01574 0.01673 0.01762 0.02008 0.02048 0.02131 0.02232 0.02430 0.02588 0.02760 0.02995 0.03184 0.03429 0.03510 0.03898 0.04026 0.04319 0.04520 0.04582 0.04894 0.05308 0.05529 0.05939 0.06133 0.06235 0.06526 0.06695 0.07153 0.07969 0.08375 0.08762 0.09250 0.09435 0.09903 0.10483 0.10736 0.10958 0.11355 0.11949 0.12327 0.12529 0.12814 0.13421 0.13568 0.13685 0.14642 0.15020 0.15368 0.16327 0.16643 0.17000 0.17435 0.17570 0.18990 0.19788 0.20882 0.21068 0.22194 0.22912 0.23560 0.23928 0.25507 0.25612 0.28430 0.29204 0.29905 0.30197 0.31656 0.32877 0.32943 0.33604 0.34105 0.34446 0.34583 0.35505 0.36113 0.36276 0.37517 0.38161 0.38696 0.40498 0.40969 0.41820 0.42972 0.43481 0.45280 0.45850 0.47909 0.48936 0.51517 0.53662 0.55420 0.56125 0.57754 0.66376 0.70952 0.76909 0.84435 0.94115 1.36340 7.55842 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -8.98148625e-12 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000031 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.317072e-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 R47 R48 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 18 20 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 36 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 42 21 22 23 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 40 38 39 41 42 44 45 1.0946 1.092 1.5218 1.223 1.3292 1.0289 2.0523 1.0986 1.0941 1.529 1.2699 1.2628 2.5605 1.6595 1.0976 1.095 1.5395 2.1269 1.2417 1.2925 1.5928 4.8131 1.7146 1.5141 1.5546 1.5341 2.0006 1.5987 1.5375 1.5016 1.6723 2.0996 2.1858 1.6394 1.5232 1.4956 1.654 2.0912 1.4255 1.0941 1.098 2.1341 0.9725 0.9995 0.9692 1.0053 1.0073 0.974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 16 19 19 39 6 20 20 22 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 22 26 30 38 18 36 36 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 18 18 18 19 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 36 36 37 39 40 40 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 42 39 42 42 18 22 23 23 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 40 30 40 39 37 41 42 42 15 40 40 45 43 110.9457 109.4185 107.998 111.2219 109.0205 108.137 123.313 112.2965 124.3828 114.8846 120.3387 123.9401 107.9539 108.3524 106.5751 110.2998 109.3957 114.0276 117.0239 117.2639 125.6448 125.389 102.7084 108.4878 110.5252 109.4594 110.6208 108.7643 108.9541 110.6319 119.0806 115.6265 125.2928 110.9464 101.4247 115.7187 47.9523 123.9061 92.8091 160.3882 114.3892 116.7513 113.7124 137.4904 111.4129 109.8888 102.2853 117.5112 106.9917 107.516 119.2073 142.9621 66.7326 132.6094 110.4718 108.9136 101.253 120.9493 107.4011 105.9331 128.7195 118.466 112.1689 111.0076 106.3228 108.7651 108.8302 109.6883 92.1711 96.3222 96.5197 86.4425 90.3929 101.3003 81.8521 99.8679 114.2449 103.6901 67.8793 99.4849 117.1252 103.5855 118.4681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A84 A85 A86 A87 A88 26 18 12 26 18 36 42 44 36 42 40 40 43 40 40 22 7 1 22 7 -1 -1 -1 -2 -2 188.6907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.8176 170.4755 182.2174 189.612 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2 2 3 3 49 49 1 1 5 5 4 38 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 13 17 17 17 16 39 42 16 19 42 16 16 19 19 39 39 20 20 23 21 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 29 22 22 30 30 38 36 36 42 42 1 1 1 1 1 1 4 4 4 4 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 36 36 36 36 37 40 40 40 40 4 4 4 4 4 4 6 6 6 6 19 19 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 18 18 19 19 19 39 39 39 40 40 40 40 40 40 22 22 22 36 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 36 33 33 33 40 40 40 40 39 41 41 41 41 5 6 5 6 5 6 19 38 19 38 18 18 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 42 19 39 42 6 6 6 37 37 37 36 41 36 41 36 41 23 36 36 26 30 40 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 40 34 35 48 41 42 41 42 18 11 15 11 15 -46.2839 134.6869 -169.2067 11.7642 71.1175 -107.9117 172.505 -17.5621 -6.5119 163.421 -162.6764 27.8008 -71.174 106.0118 170.8574 -11.9568 47.3131 -135.501 124.0401 -52.8814 -179.2592 -2.3443 -90.2311 154.2332 -103.1064 -35.5496 85.8378 -154.5344 -105.04 74.8574 134.7843 -45.3183 15.2708 -164.8318 -171.3695 -81.849 146.1171 96.9823 -1.809 -33.9928 -83.1276 178.0812 -90.4094 -3.8277 54.3909 57.7939 -50.1982 174.7415 109.9408 3.5894 -33.8051 -140.1565 5.2478 -101.1036 137.641 -145.2512 77.1079 19.9671 106.6263 -162.2503 -58.5873 -147.9871 173.3699 83.9701 52.4405 -36.9593 117.831 0.6217 -126.4585 30.5886 -65.6146 169.621 73.4178 139.3106 31.1307 -23.3038 -158.3921 90.2591 -8.0546 120.7966 -117.6446 -71.1937 44.6592 175.1968 -51.1794 40.6142 -147.7831 41.6186 -80.2905 160.467 130.8675 20.8808 -132.7237 117.2897 14.7807 -29.0216 -98.9392 89.1013 19.1837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Matrix inversion Water 4.000000 1.777849 0.000000 1.095702 0.000000 1.090039 1.796753 0.000000 1.520329 2.157384 2.176124 0.000000 2.414827 2.830840 3.285362 1.220108 0.000000 2.382054 3.035664 2.473457 1.334300 2.254422 0.000000 8.656274 9.532819 7.948379 8.194613 8.967441 7.068226 0.000000 8.626766 9.439255 7.963134 8.051238 8.804346 6.836663 1.099176 0.000000 9.694305 10.567081 8.952147 9.275232 10.056828 8.152429 1.094676 1.773724 0.000000 8.502842 9.465801 7.925321 7.915424 8.531929 6.898395 1.531749 2.145438 2.161005 0.000000 7.466985 8.444956 6.989436 6.779893 7.325962 5.806288 2.404398 2.698997 3.296964 1.275810 0.000000 9.589486 10.583706 9.036835 8.993597 9.540572 8.035244 2.386934 3.063522 2.477356 1.258858 2.249541 0.000000 6.947204 7.653374 6.779248 5.772959 6.088964 4.623653 4.779960 4.111581 5.719915 4.456777 3.597075 5.396032 0.000000 7.690027 8.409738 7.618261 6.420053 6.558933 5.385886 5.340491 4.708386 6.200270 4.795475 3.956472 5.537511 1.096888 0.000000 6.873991 7.679177 6.582861 5.844959 6.279657 4.688784 3.793907 3.261144 4.768984 3.396811 2.521684 4.388674 1.092683 1.780271 0.000000 5.684524 6.317081 5.667486 4.406842 4.658045 3.321007 5.779024 5.210664 6.808644 5.465044 4.418842 6.492244 1.535188 2.173491 2.189783 0.000000 5.831346 6.267771 5.907869 4.525790 4.709750 3.500315 6.737233 6.058824 7.743184 6.580172 5.596762 7.629714 2.402999 2.926666 3.256142 1.239772 0.000000 4.797304 5.564161 4.827719 3.526200 3.765167 2.587362 5.825799 5.486792 6.899777 5.330646 4.140276 6.343685 2.395716 2.928396 2.561771 1.297527 2.252292 0.000000 3.286925 3.961698 3.437897 1.983608 2.448977 1.025096 6.761975 6.471612 7.855966 6.459124 5.305467 7.554666 3.796820 4.462720 3.959728 2.431729 2.734750 1.636259 0.000000 3.580513 4.561060 2.840531 3.964957 4.899401 3.719802 6.008451 6.362068 6.920138 5.829793 5.053459 6.792282 6.292699 7.077277 5.665388 5.719670 6.478163 4.731260 4.182111 0.000000 4.725130 5.742930 4.047240 4.701186 5.545916 4.127739 4.631850 5.065953 5.545310 4.342781 3.608571 5.288440 5.406704 6.141257 4.607896 5.171476 6.123175 4.275498 4.266652 1.503948 0.000000 5.054356 6.128003 4.667059 4.625344 5.187406 4.084761 4.727942 5.094363 5.686475 3.987590 2.962162 4.822965 4.697811 5.221505 3.925334 4.510514 5.602435 3.489265 3.887391 2.578041 1.526144 0.000000 5.936868 6.876536 5.108656 5.990174 6.916172 5.253649 3.700392 4.306871 4.466559 3.754374 3.459082 4.671066 5.797417 6.578462 4.867826 5.879611 6.833245 5.229273 5.386764 2.614319 1.496273 2.643298 0.000000 6.770091 7.806131 6.238460 6.944165 7.534714 6.747859 6.075201 6.886907 6.657863 5.411934 5.004903 5.765916 7.770132 8.247896 6.858708 7.714362 8.789524 6.687562 6.834867 3.510985 3.002786 3.213025 3.254133 0.000000 7.821461 8.896325 7.384954 7.754308 8.202739 7.491272 5.994457 6.851959 6.480063 5.035880 4.712269 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7.574861 5.025539 5.653471 5.379293 3.541642 3.363347 3.041393 6.220888 6.168636 5.301171 6.863038 8.082750 6.269215 7.125668 6.402477 5.220127 4.200929 5.851423 4.713624 3.536572 2.185835 4.352824 3.891897 3.620097 2.687048 5.061521 3.684152 2.872841 2.411829 2.454956 2.358025 7.962722 7.689158 7.175626 3.740716 3.722765 4.630597 0.973983 1.556960 0.000000 7.458293 8.065297 7.285084 6.268919 6.547355 5.152148 4.811536 3.964914 5.678099 4.768021 4.285129 5.594567 1.070150 1.769901 1.760119 2.141354 2.507166 3.262299 4.393619 7.899693 6.927846 5.919358 6.614351 8.114797 8.399626 7.304112 9.733958 8.837147 8.530974 7.148645 9.242867 9.645366 9.528337 9.158946 9.008858 5.564692 6.087629 5.470151 6.204444 4.235384 3.663457 3.756001 6.166018 5.874824 6.997693 0.000000 8.046546 8.920425 7.306950 7.642832 8.571989 6.353229 1.069950 1.738509 1.766185 2.194296 2.682471 3.201153 5.103204 5.889251 4.155874 5.733287 6.409413 5.883198 6.247187 6.370648 4.946405 4.819289 3.960530 5.289967 5.645521 4.735451 6.440332 6.952202 7.562712 6.646168 8.716843 8.443096 7.966079 7.092460 7.875173 4.590092 5.010073 5.181256 4.491414 5.453692 5.068869 5.457354 5.211505 4.436405 5.479479 5.141843 0.000000 11.190906 12.260250 11.078556 10.714248 11.106908 10.033501 8.536030 9.299129 8.768353 7.154160 6.916962 6.593940 9.667372 9.520061 8.839100 10.033874 11.248853 9.152092 9.733365 7.707065 7.059647 6.435000 8.108900 5.945407 4.396860 4.294705 4.329977 3.870734 3.508005 4.021860 4.514994 2.008579 1.070000 1.759990 1.772568 5.296197 10.520990 10.305636 9.638525 6.684122 7.007415 7.530974 4.593830 5.263693 3.755930 10.554806 8.812765 0.000000 1.070052 1.751311 1.760405 2.115350 2.790989 2.980226 9.064069 9.153973 10.086614 8.716624 7.563885 9.752663 7.515039 8.132966 7.446941 6.204159 6.296062 5.324540 3.830487 3.646842 4.679921 5.047377 5.145337 6.186170 7.405760 7.860019 8.581882 7.075505 7.327673 7.279294 6.906450 8.962701 9.829505 9.527753 10.102328 6.911786 4.111528 3.680651 4.326457 6.838787 7.566709 6.103299 9.107016 9.368641 9.173810 8.129334 8.463496 10.739781 0.000000 0.1468806 0.0897955 0.0786898 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= 497 497 497 497 497 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= 3.64D-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= 496 496 496 496 496 MxSgAt= 49 MxSgA2= 49. 1 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=0111110111110111111111111111111101101111111110000 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.0000, EpsInf= 1.7778) Direct CPHF calculation. 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= 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= 670000000 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= 0. 120 vectors produced by pass 0 Test12= 5.03D-14 1.00D-09 XBig12= 2.05D-01 7.39D-02. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.03D-14 1.00D-09 XBig12= 4.10D-02 6.91D-02. 120 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 6.02D-04 3.27D-03. 120 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 2.55D-06 2.29D-04. 120 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 4.81D-09 8.28D-06. 117 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 6.05D-12 2.08D-07. 38 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 7.33D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 755 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 309.524 17.126 288.767 7.778 -3.346 287.559 -1.59487483e+00 6.16172848e-01 5.28592645e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+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 1 1 6 8 8 6 1 1 6 8 8 6 1 1 6 8 8 1 8 15 8 8 8 15 8 8 8 15 8 8 8 6 1 1 12 8 1 1 8 1 1 8 1 1 1 1 1 1 -0.000000000 -0.000000000 -0.000000000 -0.000000151 0.000000131 -0.000000043 -0.000000483 -0.000000027 0.000000022 -0.000000810 0.000004196 -0.000004590 -0.000013621 -0.000010174 -0.000000234 0.000013342 0.000025449 -0.000027834 -0.000000000 -0.000000000 -0.000000000 -0.000000116 0.000000076 -0.000000370 -0.000000425 -0.000000115 -0.000000017 0.000002130 -0.000000107 -0.000002391 0.000004603 -0.000000443 -0.000006413 0.000004058 -0.000000009 -0.000002554 -0.000000000 -0.000000000 -0.000000000 -0.000000039 0.000000775 -0.000000234 -0.000000194 -0.000000201 0.000000050 -0.000002479 0.000001585 -0.000003573 0.000018779 -0.000027480 0.000009646 -0.000034118 0.000039441 -0.000010407 0.000000503 0.000002026 -0.000001617 0.000076672 0.000009656 -0.000094232 0.000183911 0.000027738 -0.000273070 0.000016006 -0.000005747 -0.000000216 0.000064354 0.000019648 -0.000074554 -0.000115455 -0.000016507 0.000095201 -0.000066329 -0.000065354 0.000060726 -0.000002042 0.000010599 0.000002868 -0.000008334 -0.000128543 0.000023546 0.000007522 0.000000889 -0.000000360 0.000002367 -0.000004751 -0.000001846 0.000000336 -0.000004320 -0.000002779 0.000004227 -0.000004925 -0.000004682 0.000001445 -0.000003132 -0.000001074 -0.000000000 -0.000000000 -0.000000000 -0.000000512 0.000000512 0.000000259 -0.000000131 0.000000145 -0.000000028 -0.000000000 -0.000000000 -0.000000000 0.000010920 -0.000039838 0.000140535 -0.000000016 0.000000806 0.000004320 0.000006524 -0.000001139 0.000001749 -0.000002392 -0.000010949 -0.000004467 -0.000000517 -0.000000168 0.000000084 -0.000000855 -0.000000292 0.000000547 -0.000005129 0.000007958 0.000006600 -0.000000305 0.000000215 0.000000053 -0.000000198 0.000001083 0.000000197 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 -0.000000000 0.000273070 0.000038223 (Enter /opt/Gaussian16/g16/l716.exe) Closed 1 1 1 -2932.56335283754 -2932.56335283869 -0.000000001148 -2932.56335283858 0.000000000106 -2932.56335283859 -0.000000000007 -2932.56335284 4 2.912870709306e+03 -1.603798678625e+04 5.703943084887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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/Gaussian16/g16/l716.exe) PT126152.400S Fri Apr 12 12:37:49 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 H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.530082 0.158177 0.192014 0.582282 -0.519415 -0.619520 -0.531721 0.140550 0.125732 0.624754 -0.594108 -0.613984 -0.574185 0.157231 0.181043 0.579763 -0.595805 -0.648100 0.440948 -0.674067 1.144120 -0.677383 -0.664893 -0.704505 1.170250 -0.762781 -0.751586 -0.696424 1.178924 -0.700014 -0.680739 -0.567833 -0.246363 0.188740 0.135168 0.548293 -0.850629 0.428868 0.448857 -0.844877 0.461488 0.481097 -0.855264 0.439456 0.458932 0.142121 0.189920 0.118812 0.186740 -4.00000 -19.04810 -19.04532 -19.03643 -19.03360 -19.02657 -19.00991 -19.00568 -19.00454 -19.00310 -18.98855 -18.98545 -18.98363 -18.98123 -18.96983 -18.96295 -18.94779 -18.93560 -18.92570 -10.21505 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.542398 0.146010 0.183300 0.579901 -0.536470 -0.599597 -0.524534 0.151349 0.130885 0.614176 -0.564149 -0.623645 -0.577559 0.146601 0.187120 0.586138 -0.603062 -0.645793 0.452210 -0.715192 1.100469 -0.715610 -0.738992 -0.666337 1.249804 -0.727853 -0.673294 -0.684757 1.207071 -0.692312 -0.655887 -0.557743 -0.236134 0.178263 0.142150 0.545919 -0.933480 0.403785 0.428187 -0.842934 0.441892 0.487230 -0.840128 0.447822 0.449187 0.137470 0.179375 0.131947 0.189601 -4.00000 1.38266327e+00 5.19448910e+00 3.52557757e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5144 13.2031 8.9611 16.3393 -328.9723 -304.9374 -344.1533 -18.8823 40.8694 26.1187 -2.9513 21.0836 -18.1323 -18.8823 40.8694 26.1187 142.1887 252.4961 171.5835 14.9088 105.5294 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AuxInfo=1/0/N:1,4,6,5;13,16,17,18;7,10,11,12;33,20,22,23,30,31,26,27,32,24,28,21,29,25;36;37;40;43/E:;2*(3,4);(2,3,4)(5,6)(7,8);;;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,7-1,8.1,12.4,13.4,14.4;;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1O1HO1P4OO1OP4OO1OP4OO1OCHHMg6OHHO3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;s21;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;;s37;s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:-3.5345,-4.5087,.2806;-4.2782,-5.2665,.5469;-2.5311,-4.8282,.5694;-3.9021,-3.1863,.9379;-5.033,-2.7209,.9242;-2.8541,-2.5957,1.5034;3.0013,.1324,3.5476;2.392,.1919,4.4599;4.0178,.4489,3.7997;2.3971,1.0714,2.5031;1.2909,.7234,1.9855;3.0117,2.1496,2.27;-1.6675,.8825,4.2445;-2.0894,1.8942,4.1879;-.7266,.8668,3.6847;-2.657,-.1478,3.6706;-3.2847,-.8816,4.4512;-2.7603,-.1663,2.3823;-3.0301,-1.6444,1.8538;-.4161,-2.8176,-1.76;.4676,-2.0004,-.8414;-.1672,-.6652,-.3604;1.209,-2.7643,.2632;1.7914,-1.4743,-1.8604;2.2135,.0151,-2.2597;2.2162,.9451,-1.0353;3.4505,-.0152,-3.1104;.9432,.4955,-3.2354;-.1697,1.6915,-3.0998;-.3419,2.0961,-1.6414;-1.3532,1.351,-3.9484;.5988,2.9366,-3.8711;1.7184,3.5444,-3.2314;2.3755,2.807,-2.7609;1.393,4.2647,-2.4693;.4476,1.1894,.0696;-.4005,-4.2822,1.8423;-1.1528,-3.6695,1.9085;.2134,-3.774,1.239;-1.2772,1.7634,1.1875;-.8495,2.1286,1.9769;-1.8141,.9916,1.5434;1.3933,3.1695,.4245;2.0527,2.8769,1.1275;1.8656,3.0107,-.4124;-1.4644,.6376,5.2663;3.0119,-.8965,3.2543;2.2636,4.0531,-3.9988;-3.5656,-4.3734,-.7804;/R:/0/N:7,33,10,36,12,40,43,20,23,31,27,32,11,22,30,26,24,28,21,29,25;1,4,6,5;13,16,17,18;37/E:(6,7)(8,9);;(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;2.3,4.1;2.3,3.1,4.1; Gaussian 16 GINC-ZOIDBERG STEFANO Title Card Required 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 0 505.2897829999999 AuxInfo=1/0/N:1,4,6,5;13,16,17,18;7,10,11,12;33,20,22,23,30,31,26,27,32,24,28,21,29,25;36;37;40;43/E:;2*(3,4);(2,3,4)(5,6)(7,8);;;;/CRV:2.3,4.1;2.3,3.1,4.1;2.3,3-1,4.1;2.1,3-1,4.1,5-1,6.1,7-1,8.1,12.4,13.4,14.4;;;;/rA:49nCHHC3O1OCHHC3OO1CHHC3O1O1HO1P4OO1OP4OO1OP4OO1OCHHMg6OHHO3HHO3HHHHHH/rB:s1;s1;s1;s4;s4;;s7;s7;s7;s10;s10;;s13;s13;s13;s16;s16;s6;;s20;s21;s21;s21;s24;s25;s25;s25;s28;s29;s29;s29;s32;s33;s33;s11s22s26s30;;s37;s37;s36;s40;s40;s36;s43;s43;s13;s7;s33;s1;/rC:-3.5345,-4.5087,.2806;-4.2782,-5.2665,.5468;-2.5311,-4.8282,.5694;-3.9021,-3.1863,.9379;-5.033,-2.7209,.9242;-2.8541,-2.5957,1.5034;3.0013,.1324,3.5476;2.392,.1919,4.4599;4.0178,.4489,3.7997;2.3971,1.0714,2.503;1.2909,.7234,1.9855;3.0117,2.1496,2.27;-1.6675,.8825,4.2445;-2.0894,1.8942,4.1879;-.7266,.8668,3.6847;-2.657,-.1478,3.6706;-3.2847,-.8816,4.4512;-2.7603,-.1663,2.3823;-3.0301,-1.6444,1.8538;-.4161,-2.8176,-1.76;.4676,-2.0004,-.8414;-.1672,-.6652,-.3604;1.209,-2.7643,.2632;1.7914,-1.4743,-1.8604;2.2135,.0151,-2.2597;2.2162,.9451,-1.0353;3.4505,-.0152,-3.1104;.9432,.4955,-3.2354;-.1697,1.6915,-3.0998;-.3419,2.0961,-1.6414;-1.3532,1.351,-3.9484;.5988,2.9366,-3.8711;1.7184,3.5444,-3.2314;2.3756,2.807,-2.7609;1.393,4.2647,-2.4693;.4476,1.1894,.0696;-.4005,-4.2822,1.8423;-1.1528,-3.6695,1.9085;.2134,-3.774,1.239;-1.2772,1.7634,1.1875;-.8495,2.1286,1.9769;-1.8141,.9916,1.5434;1.3933,3.1695,.4245;2.0527,2.8769,1.1275;1.8656,3.0107,-.4124;-1.4644,.6376,5.2663;3.0119,-.8965,3.2543;2.2636,4.0531,-3.9988;-3.5656,-4.3734,-.7804;/R:/0/N:7,33,10,36,12,40,43,20,23,31,27,32,11,22,30,26,24,28,21,29,25;1,4,6,5;13,16,17,18;37/E:(6,7)(8,9);;(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;2.3,4.1;2.3,3.1,4.1; Title Card Required 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 1 1 12 16 16 12 1 1 12 16 16 12 1 1 12 16 16 1 16 31 16 16 16 31 16 16 16 31 16 16 16 12 1 1 24 16 1 1 16 1 1 16 1 1 1 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 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 1 1 0 0 0 0 1 1 0 0 0 0 1 1 0 0 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 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/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "fwdalt_ener_opt_freq.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 R48 1 1 1 4 4 6 6 7 7 7 10 10 11 12 13 13 13 15 16 16 18 18 18 20 21 21 22 24 25 25 25 26 26 28 29 29 29 30 32 33 33 36 37 37 40 40 43 43 2 3 4 5 6 19 38 8 9 10 11 12 41 44 14 15 16 41 17 18 19 39 42 21 22 23 36 25 26 27 28 36 45 29 30 31 32 36 33 34 35 40 38 39 41 42 44 45 1.0946 1.092 1.5218 1.223 1.3292 1.0289 2.0523 1.0986 1.0941 1.529 1.2699 1.2628 2.5605 1.6595 1.0976 1.095 1.5395 2.1269 1.2417 1.2925 1.5928 4.8131 1.7146 1.5141 1.5546 1.5341 2.0006 1.5987 1.5375 1.5016 1.6723 2.0996 2.1858 1.6394 1.5232 1.4956 1.654 2.0912 1.4255 1.0941 1.098 2.1341 0.9725 0.9995 0.9692 1.0053 1.0073 0.974 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A82 A83 2 2 2 3 3 4 1 1 5 4 4 19 8 8 8 9 9 10 7 7 11 10 10 14 14 14 15 15 16 13 13 13 17 16 16 16 19 19 39 6 20 20 22 21 24 24 24 26 26 27 25 25 36 25 28 28 28 30 30 31 29 29 32 32 32 34 34 35 22 22 22 26 30 38 18 36 36 41 11 11 15 44 26 1 1 1 1 1 1 4 4 4 6 6 6 7 7 7 7 7 7 10 10 10 11 12 13 13 13 13 13 13 15 16 16 16 18 18 18 18 18 18 19 21 21 21 22 25 25 25 25 25 25 26 26 26 28 29 29 29 29 29 29 30 32 33 33 33 33 33 33 36 36 36 36 36 37 39 40 40 40 41 41 41 43 45 3 4 49 4 49 49 5 6 6 19 38 38 9 10 47 10 47 47 11 12 12 41 44 15 16 46 16 46 46 41 17 18 18 19 39 42 39 42 42 18 22 23 23 36 26 27 28 27 28 28 36 45 45 29 30 31 32 31 32 32 36 33 34 35 48 35 48 48 26 30 40 30 40 39 37 41 42 42 15 40 40 45 43 110.9457 109.4185 107.998 111.2219 109.0205 108.137 123.313 112.2965 124.3828 114.8846 120.3387 123.9401 107.9539 108.3524 106.5751 110.2998 109.3957 114.0276 117.0239 117.2639 125.6448 125.389 102.7084 108.4878 110.5252 109.4594 110.6208 108.7643 108.9541 110.6319 119.0806 115.6265 125.2928 110.9464 101.4247 115.7187 47.9523 123.9061 92.8091 160.3882 114.3892 116.7513 113.7124 137.4904 111.4129 109.8888 102.2853 117.5112 106.9917 107.516 119.2073 142.9621 66.7326 132.6094 110.4718 108.9136 101.253 120.9493 107.4011 105.9331 128.7195 118.466 112.1689 111.0076 106.3228 108.7651 108.8302 109.6883 92.1711 96.3222 96.5197 86.4425 90.3929 101.3003 81.8521 99.8679 114.2449 103.6901 67.8793 99.4849 117.1252 103.5855 118.4681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A84 A85 A86 A87 A88 A89 26 18 12 26 18 12 36 42 44 36 42 44 40 40 43 40 40 43 22 7 1 22 7 1 -1 -1 -1 -2 -2 -2 188.6907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8176 170.4755 182.2174 189.612 180.8956 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2 2 3 3 49 49 1 1 5 5 4 38 8 8 9 9 47 47 7 12 7 11 10 10 10 14 16 46 14 14 15 15 46 46 13 13 13 13 13 17 17 17 16 39 42 16 19 42 16 16 19 19 39 39 20 20 23 21 21 21 24 24 27 27 28 28 24 26 27 25 25 45 45 25 36 25 25 25 28 31 32 28 30 31 29 29 29 29 29 29 22 22 30 30 38 36 36 42 42 44 1 1 1 1 1 1 4 4 4 4 6 6 7 7 7 7 7 7 10 10 10 10 11 11 12 13 13 13 13 13 13 13 13 13 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 22 22 22 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 30 30 30 32 32 32 36 36 36 36 37 40 40 40 40 43 4 4 4 4 4 4 6 6 6 6 19 19 10 10 10 10 10 10 11 11 12 12 41 41 43 15 15 15 16 16 16 16 16 16 41 41 18 18 18 18 18 18 19 19 19 39 39 39 40 40 40 40 40 40 22 22 22 36 36 36 26 26 26 26 26 26 28 28 28 36 36 36 36 45 45 29 29 29 30 30 30 32 32 32 36 36 36 33 33 33 40 40 40 40 39 41 41 41 41 45 5 6 5 6 5 6 19 38 19 38 18 18 11 12 11 12 11 12 41 41 44 44 15 40 45 41 41 41 17 18 17 18 17 18 11 40 19 39 42 19 39 42 6 6 6 37 37 37 36 41 36 41 36 41 23 36 36 26 30 40 36 45 36 45 36 45 29 29 29 22 30 22 30 43 43 30 31 32 36 36 36 33 33 33 22 26 40 34 35 48 41 42 41 42 18 11 15 11 15 26 -46.2839 134.6869 -169.2067 11.7642 71.1175 -107.9117 172.505 -17.5621 -6.5119 163.421 -162.6764 27.8008 -71.174 106.0118 170.8574 -11.9568 47.3131 -135.501 124.0401 -52.8814 -179.2592 -2.3443 -90.2311 154.2332 -103.1064 -35.5496 85.8378 -154.5344 -105.04 74.8574 134.7843 -45.3183 15.2708 -164.8318 -171.3695 -81.849 146.1171 96.9823 -1.809 -33.9928 -83.1276 178.0812 -90.4094 -3.8277 54.3909 57.7939 -50.1982 174.7415 109.9408 3.5894 -33.8051 -140.1565 5.2478 -101.1036 137.641 -145.2512 77.1079 19.9671 106.6263 -162.2503 -58.5873 -147.9871 173.3699 83.9701 52.4405 -36.9593 117.831 0.6217 -126.4585 30.5886 -65.6146 169.621 73.4178 139.3106 31.1307 -23.3038 -158.3921 90.2591 -8.0546 120.7966 -117.6446 -71.1937 44.6592 175.1968 -51.1794 40.6142 -147.7831 41.6186 -80.2905 160.467 130.8675 20.8808 -132.7237 117.2897 14.7807 -29.0216 -98.9392 89.1013 19.1837 69.9747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00067 0.00106 0.00142 0.00203 0.00232 0.00279 0.00300 0.00418 0.00461 0.00607 0.00639 0.00786 0.00801 0.00928 0.01061 0.01167 0.01327 0.01373 0.01455 0.01713 0.01781 0.01920 0.01994 0.02136 0.02262 0.02404 0.02628 0.02732 0.03001 0.03072 0.03547 0.03657 0.03859 0.03945 0.04231 0.04572 0.04688 0.05058 0.05383 0.05557 0.05951 0.06270 0.06453 0.06592 0.07056 0.07285 0.07887 0.08150 0.08319 0.09150 0.09240 0.09671 0.09902 0.10305 0.10767 0.11014 0.11480 0.12001 0.12623 0.12680 0.13501 0.13590 0.13733 0.14359 0.14661 0.15094 0.15406 0.15799 0.17383 0.17475 0.18816 0.19073 0.19576 0.20282 0.21145 0.22371 0.23938 0.24019 0.24429 0.24913 0.25781 0.26624 0.27728 0.28560 0.29768 0.31638 0.32447 0.32988 0.33234 0.33352 0.33637 0.34295 0.34435 0.34507 0.34637 0.35020 0.35872 0.36408 0.37900 0.40652 0.41346 0.43252 0.44420 0.44691 0.47245 0.47849 0.48463 0.48913 0.50834 0.53347 0.57778 0.58079 0.59741 0.68858 0.76007 0.83067 0.93878 1.13337 5.33917 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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= 83.35 degrees. 1 2 0.00001129 0.00000000 0.00000000 0.00000000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000078 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -2.332914e-11 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 1.094642 0.000000 1.091969 1.801458 0.000000 1.521801 2.149832 2.170560 0.000000 2.419920 2.681870 3.290347 1.223013 0.000000 2.370166 3.174335 2.441438 1.329240 2.258041 0.000000 8.656222 9.546972 8.005256 8.092062 8.920415 6.775493 0.000000 8.642118 9.465674 8.035796 7.964487 8.724498 6.635798 1.098620 0.000000 9.695369 10.586413 9.009472 9.172261 10.011707 7.859172 1.094119 1.773446 0.000000 8.441603 9.410405 7.926569 7.762558 8.490021 6.482430 1.529015 2.145381 2.166972 0.000000 7.318899 8.304466 6.887136 6.584112 7.278843 5.331982 2.390578 2.759986 3.286777 1.269866 0.000000 9.546930 10.540940 9.072136 8.834428 9.500030 7.583765 2.387778 3.002028 2.498954 1.262784 2.253035 0.000000 6.947153 7.635365 6.845701 5.699303 5.944338 4.584704 4.779766 4.123506 5.719206 4.425980 3.725713 5.234480 0.000000 7.638874 8.326118 7.647147 6.297614 6.373034 5.286836 5.424859 4.801559 6.287936 4.862538 4.200977 5.455767 1.097599 0.000000 6.954796 7.751061 6.737567 5.835851 6.248020 4.612373 3.802020 3.283626 4.764202 3.345968 2.641675 4.197859 1.094959 1.779288 0.000000 5.592777 6.211869 5.615944 4.272034 4.450696 3.275319 5.666555 5.121630 6.702702 5.328519 4.380016 6.274880 1.539465 2.181643 2.180871 0.000000 5.532797 5.954711 5.586734 4.246900 4.345011 3.437023 6.431056 5.777363 7.451303 6.316013 5.439858 7.320580 2.402077 3.033647 3.191940 1.241705 0.000000 4.886039 5.629016 5.007255 3.537050 3.717191 2.585243 5.885820 5.566947 6.952011 5.305156 4.166681 6.220281 2.400356 2.820593 2.626696 1.292512 2.250981 0.000000 3.306567 4.047896 3.469146 1.994139 2.456514 1.028925 6.511858 6.289968 7.605434 6.103429 4.929042 7.146462 3.735962 4.342222 3.868487 2.383213 2.719017 1.592836 0.000000 4.092533 5.122016 3.733890 4.423430 5.341380 4.079564 6.967928 7.458542 7.825627 6.419643 5.429642 7.256958 7.163148 7.770364 6.581548 6.452938 7.110267 5.448257 4.611852 0.000000 4.854702 5.926073 4.356518 4.864864 5.821839 4.109324 5.498367 6.050908 6.335876 4.933977 4.010994 5.777144 6.223865 6.855687 5.489392 5.792529 6.583580 4.916901 4.430059 1.514131 0.000000 5.150000 6.236663 4.876754 4.689463 5.436235 3.797371 5.093870 5.524385 6.005138 4.217848 3.091472 4.994705 5.084429 5.561720 4.361558 4.766080 5.737339 3.807321 3.749424 2.579440 1.554637 0.000000 5.054103 6.037450 4.282650 5.172645 6.277042 4.251474 4.731879 5.267910 5.542680 4.597952 3.890622 5.605663 6.117512 6.927065 5.351504 5.779422 6.424696 5.195709 4.664130 2.595631 1.534133 2.586256 0.000000 6.492892 7.550940 5.986367 6.570980 7.475392 5.844133 5.769959 6.563806 6.379113 5.087986 4.457751 5.628689 7.401983 7.936662 6.524621 7.220820 8.121282 6.358476 6.088697 2.586046 1.751443 2.596320 2.552131 0.000000 7.743280 8.826961 7.346593 7.607513 8.374688 6.830658 5.861643 6.724243 6.337183 4.881902 4.401609 5.070574 7.623599 7.976075 6.686244 7.675697 8.721832 6.805870 6.868113 3.897268 3.020211 3.120553 3.885802 1.598739 0.000000 8.034075 9.124954 7.644741 7.641672 8.356445 6.685050 4.720114 5.549292 5.183538 3.545181 3.167043 3.606690 6.554634 6.835265 5.562787 6.862019 7.981096 6.138437 6.525065 4.648849 3.430841 2.954478 4.057123 2.591302 1.537538 0.000000 8.971175 10.034231 8.513843 8.972486 9.775962 8.227659 6.674769 7.646709 6.948867 5.813867 5.583648 5.816084 9.005250 9.359579 8.024957 9.126916 10.163234 8.292569 8.324466 4.962638 4.241083 4.590497 4.895285 2.538521 1.501583 2.598403 0.000000 7.579933 8.646990 7.408731 7.378987 7.960128 6.814084 7.097673 7.836376 7.677793 5.947720 5.237429 6.109331 7.931916 8.139998 7.128465 7.814627 8.880094 6.761156 6.802027 3.873116 3.490938 3.293366 4.789329 2.547585 1.672268 2.581331 2.561784 0.000000 7.822564 8.865251 7.845119 7.350289 7.701561 6.839270 7.528213 8.121566 8.165956 6.193923 5.378727 6.258236 7.539012 7.539045 6.857119 7.443629 8.563969 6.341619 6.621864 4.710374 4.374512 3.613702 5.750248 3.924882 3.032490 3.242228 4.002350 1.639380 0.000000 7.583626 8.630887 7.591215 6.872549 7.196735 6.181776 6.477580 6.951695 7.164255 5.072332 4.207718 5.152517 6.154212 6.088995 5.479696 6.213873 7.392356 5.211296 5.782325 4.915690 4.251649 3.049071 5.445820 4.165003 3.353072 2.869882 4.582325 2.598945 1.523224 0.000000 7.548430 8.517880 7.744667 7.138569 7.339171 6.895696 8.754211 9.277325 9.470726 7.467496 6.526549 7.639241 8.212284 8.187588 7.674079 7.873668 8.903250 6.660310 6.741673 4.800379 4.919324 4.283181 6.421680 4.714913 4.166261 4.625103 5.063991 2.552207 1.495568 2.626801 0.000000 9.473844 10.516400 9.476584 8.992992 9.312336 8.450662 8.286866 8.952852 8.758957 6.880562 6.298934 6.644840 8.672865 8.559269 7.945507 8.774423 9.945885 7.747030 8.181054 6.212614 5.793883 5.087718 7.068590 4.992079 3.706582 3.824111 4.174116 2.545871 1.653977 2.561785 2.516041 0.000000 10.236231 11.307842 10.129384 9.709533 10.104682 9.001485 7.696904 8.417148 8.019105 6.281728 5.946141 5.820913 8.627811 8.501098 7.808967 8.967352 10.180491 8.083398 8.679399 6.869919 6.166098 5.433155 7.229947 5.203137 3.693974 3.439097 3.960489 3.145919 2.648654 2.978291 3.841856 1.425523 0.000000 9.884355 10.972545 9.667610 9.434511 9.951141 8.644252 6.880567 7.679738 7.162354 5.542730 5.295849 5.113345 8.314199 8.309946 7.411728 8.684547 9.882240 7.853029 8.386464 6.358570 5.516849 4.927941 6.445651 4.413861 2.841197 2.543641 3.040146 2.760435 2.799573 3.023761 4.175393 2.099071 1.094065 0.000000 10.431508 11.493704 10.359221 9.755249 10.080120 8.993656 7.474354 8.099344 7.794295 5.994153 5.691814 5.436429 8.116753 7.878161 7.342379 8.577361 9.811165 7.773152 8.554062 7.344046 6.538940 5.584479 7.543769 5.785015 4.333202 3.708689 4.791854 3.872528 3.075868 2.897944 4.268406 2.088016 1.097954 1.781945 0.000000 6.954916 8.015037 6.733050 6.230648 6.786643 5.223453 4.442440 4.904137 5.216210 3.120275 2.144546 3.512590 4.690235 4.888178 3.814762 4.939047 6.117038 4.180610 4.827961 4.488791 3.317371 2.000629 4.031028 3.553337 3.150030 2.099565 4.536551 3.413220 3.267719 2.091152 4.406002 4.313247 4.249358 3.787481 4.098436 0.000000 3.508920 4.205278 2.541227 3.778957 4.974054 2.996581 5.828242 5.887885 6.762817 6.076448 5.285505 7.293360 5.835216 6.819231 5.478450 5.052474 5.166165 4.775043 3.724644 3.888669 3.628003 4.241233 2.717961 5.137920 6.490390 6.515431 7.587217 7.100306 7.756421 7.267877 8.134576 9.260169 9.564858 8.896734 9.739377 5.813755 0.000000 3.004508 3.764730 2.243967 2.955438 4.114035 2.052285 5.864933 5.829730 6.875542 5.952395 5.027425 7.164880 5.142241 6.085058 4.890333 4.215454 4.333937 3.883485 2.761980 3.837516 3.601929 3.891641 3.017278 5.262320 6.502459 6.427288 7.728754 6.942661 7.402045 6.819253 7.716770 8.950530 9.311428 8.729147 9.412679 5.436190 0.972457 0.000000 3.937709 4.783495 3.015288 4.168179 5.360355 3.296674 5.325566 5.554148 6.234050 5.462945 4.684491 6.631892 5.852649 6.791697 5.329401 5.225013 5.560641 4.813074 3.928566 3.210212 2.745687 3.516708 1.721251 4.169572 5.531603 5.608303 6.597353 6.227517 6.988859 6.562298 7.458470 8.443540 8.706815 7.999011 8.931090 5.104690 0.999472 1.524967 0.000000 6.727353 7.670492 6.738174 5.608191 5.855287 4.646296 5.151249 5.161478 6.048857 3.963524 2.883308 4.440214 3.205229 3.111153 2.709797 3.423754 4.655923 2.711219 3.889738 5.514929 4.618087 3.086473 5.247412 5.402703 5.208132 4.220676 6.632211 5.108845 4.428624 2.998062 5.152992 5.521357 5.627802 5.479197 5.172911 2.134070 6.143763 5.481943 5.734716 0.000000 7.358028 8.275815 7.294204 6.216587 6.490568 5.153798 4.613076 4.519221 5.462151 3.454667 2.560494 3.872391 2.713656 2.545763 2.126915 3.364153 4.594945 3.013607 4.359597 6.214252 5.169737 3.705939 5.578052 5.889048 5.638941 4.457857 6.997600 5.748865 5.140628 3.653904 5.997287 6.078625 5.977030 5.771309 5.418557 2.490509 6.427866 5.806441 6.042741 0.969236 0.000000 5.899819 6.799209 5.944117 4.709690 4.952515 3.735234 5.286139 5.180456 6.276726 4.319877 3.147792 5.015724 2.707318 2.807879 2.404943 2.556123 3.758595 1.714582 2.919565 5.232250 4.454816 3.013599 4.988456 5.537742 5.624805 4.784855 7.098386 5.539488 4.975219 3.678342 5.522751 6.238705 6.464785 6.274998 6.091008 2.706783 5.468118 4.721950 5.187904 1.005260 1.552790 0.000000 9.124688 10.166055 8.909838 8.288645 8.731828 7.241728 4.643637 5.113487 5.067733 3.119290 2.903578 2.658040 5.402958 5.283891 4.519470 6.160109 7.383089 5.675668 6.692111 6.625055 5.402516 4.213845 5.938898 5.190829 4.222292 2.784986 5.183575 4.554996 4.128935 2.903642 5.474718 4.374651 3.689388 3.353015 3.094115 2.222873 7.794558 7.446966 7.089988 3.113055 2.919572 4.035205 0.000000 9.299551 10.331183 8.982799 8.500469 9.032391 7.359857 3.780080 4.292901 4.110689 2.295775 2.440104 1.659502 5.247244 5.243003 4.278350 6.147956 7.325381 5.830978 6.841441 6.845414 5.493346 4.437137 5.769080 5.284809 4.437186 2.904514 5.317658 5.092842 4.920780 3.743058 6.300238 5.206067 4.422341 3.902375 3.911295 2.557946 7.601372 7.330791 6.901425 3.511640 3.115169 4.321974 1.007267 0.000000 9.283561 10.352810 9.041229 8.572830 9.068065 7.574861 5.025539 5.653471 5.379293 3.541642 3.363347 3.041393 6.220888 6.168636 5.301171 6.863038 8.082750 6.269215 7.125668 6.402477 5.220127 4.200929 5.851423 4.713624 3.536572 2.185835 4.352824 3.891897 3.620097 2.687048 5.061521 3.684152 2.872841 2.411829 2.454956 2.358025 7.962722 7.689158 7.175626 3.740716 3.722765 4.630597 0.973983 1.556960 0.000000 7.458293 8.065297 7.285084 6.268919 6.547355 5.152148 4.811536 3.964914 5.678099 4.768021 4.285129 5.594567 1.070150 1.769901 1.760119 2.141354 2.507166 3.262299 4.393619 7.899693 6.927846 5.919358 6.614351 8.114797 8.399626 7.304112 9.733958 8.837147 8.530974 7.148645 9.242867 9.645366 9.528337 9.158946 9.008858 5.564692 6.087629 5.470151 6.204444 4.235384 3.663457 3.756001 6.166018 5.874824 6.997693 0.000000 8.046546 8.920425 7.306950 7.642832 8.571989 6.353229 1.069950 1.738509 1.766185 2.194296 2.682471 3.201153 5.103204 5.889251 4.155874 5.733287 6.409413 5.883198 6.247187 6.370648 4.946405 4.819289 3.960530 5.289967 5.645521 4.735451 6.440332 6.952202 7.562712 6.646168 8.716843 8.443096 7.966079 7.092460 7.875173 4.590092 5.010073 5.181256 4.491414 5.453692 5.068869 5.457354 5.211505 4.436405 5.479479 5.141843 0.000000 11.190906 12.260250 11.078556 10.714248 11.106908 10.033501 8.536030 9.299129 8.768353 7.154160 6.916962 6.593940 9.667372 9.520061 8.839100 10.033874 11.248853 9.152092 9.733365 7.707065 7.059647 6.435000 8.108900 5.945407 4.396860 4.294705 4.329977 3.870734 3.508005 4.021860 4.514994 2.008579 1.070000 1.759990 1.772568 5.296197 10.520990 10.305636 9.638525 6.684122 7.007415 7.530974 4.593830 5.263693 3.755930 10.554806 8.812765 0.000000 1.070052 1.751311 1.760405 2.115350 2.790989 2.980226 9.064069 9.153973 10.086614 8.716624 7.563885 9.752663 7.515039 8.132966 7.446941 6.204159 6.296062 5.324540 3.830487 3.646842 4.679921 5.047377 5.145337 6.186170 7.405760 7.860019 8.581882 7.075505 7.327673 7.279294 6.906450 8.962701 9.829505 9.527753 10.102328 6.911786 4.111528 3.680651 4.326457 6.838787 7.566709 6.103299 9.107016 9.368641 9.173810 8.129334 8.463496 10.739781 0.000000 0.1468806 0.0897955 0.0786898 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= 3.64D-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= 496 496 496 496 496 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2932.56335283858 -2932.56335284 1 2.912870710624e+03 -1.603798679326e+04 5.703943090577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589413164 LenY= 8589158644 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=0111110111110111111111111111111101101111111110000 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. 22429 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= 670000000 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= 1.41D+02 3.54D+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= 3.75D+01 1.42D+00. 123 vectors produced by pass 2 Test12= 5.03D-14 1.00D-09 XBig12= 4.11D-01 4.82D-02. 123 vectors produced by pass 3 Test12= 5.03D-14 1.00D-09 XBig12= 3.22D-03 4.08D-03. 123 vectors produced by pass 4 Test12= 5.03D-14 1.00D-09 XBig12= 9.39D-06 1.97D-04. 118 vectors produced by pass 5 Test12= 5.03D-14 1.00D-09 XBig12= 1.60D-08 8.51D-06. 35 vectors produced by pass 6 Test12= 5.03D-14 1.00D-09 XBig12= 2.04D-11 3.44D-07. 3 vectors produced by pass 7 Test12= 5.03D-14 1.00D-09 XBig12= 2.25D-14 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 771 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.108 21.024 247.988 2.545 -8.269 246.552 296.238 21.081 279.750 5.748 -4.559 284.836 (Enter /opt/Gaussian16/g16/l716.exe) PT17563.600S Fri Apr 12 12:56:23 2024 -19.04810 -19.04532 -19.03643 -19.03360 -19.02657 -19.00991 -19.00568 -19.00454 -19.00310 -18.98855 -18.98545 -18.98363 -18.98123 -18.96983 -18.96295 -18.94779 -18.93560 -18.92570 -10.21505 -10.18690 -10.17805 -10.12971 -10.08857 -10.08218 -10.07861 -6.53622 -6.53126 -6.48505 -4.70121 -4.69999 -4.69764 -4.69644 -4.69485 -4.69285 -4.65121 -4.64761 -4.64660 -2.92095 -1.66618 -1.66578 -1.66549 -0.98134 -0.94456 -0.93703 -0.92645 -0.91258 -0.90402 -0.89485 -0.89231 -0.87414 -0.84745 -0.84531 -0.84147 -0.83640 -0.82931 -0.81126 -0.80509 -0.79594 -0.76376 -0.75178 -0.64557 -0.62573 -0.62167 -0.59368 -0.50033 -0.48965 -0.43180 -0.43033 -0.42551 -0.40574 -0.40432 -0.40217 -0.38126 -0.37204 -0.35795 -0.35365 -0.35313 -0.35174 -0.34784 -0.34630 -0.34069 -0.33778 -0.33459 -0.33317 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1.62203 1.63704 1.64284 1.66186 1.66647 1.67843 1.69088 1.70067 1.70532 1.70974 1.72775 1.72979 1.74457 1.75060 1.75889 1.77912 1.80321 1.81958 1.84477 1.85006 1.85907 1.86987 1.87086 1.87973 1.88269 1.88923 1.89037 1.89333 1.89751 1.90173 1.90365 1.91079 1.91543 1.92026 1.92221 1.92440 1.92918 1.93344 1.93960 1.94152 1.94356 1.95295 1.95381 1.96020 1.96570 1.97090 1.97387 1.97751 1.98743 1.99104 1.99751 2.00021 2.00536 2.00853 2.01262 2.02093 2.03905 2.04116 2.04946 2.06011 2.07023 2.07633 2.08885 2.09204 2.09366 2.10718 2.11404 2.12639 2.13556 2.15856 2.17700 2.18393 2.18491 2.19225 2.21831 2.22232 2.22943 2.24411 2.25076 2.25668 2.27943 2.29152 2.30591 2.30666 2.31489 2.32672 2.33159 2.34516 2.34543 2.35008 2.37751 2.38442 2.39463 2.42119 2.43877 2.44683 2.46089 2.47578 2.49571 2.50435 2.50940 2.52065 2.52626 2.53250 2.54696 2.55734 2.57008 2.58087 2.58241 2.58479 2.63199 2.63675 2.64031 2.66932 2.76794 2.78881 2.79268 2.80142 2.81230 2.81646 2.82403 2.83584 2.85912 2.88327 2.89157 2.89976 2.91119 2.96162 2.97199 2.97694 2.98654 2.99806 3.00453 3.01849 3.02789 3.04374 3.04945 3.06628 3.11253 3.16594 3.21877 3.22763 3.64979 3.66963 3.69839 3.91119 3.93858 3.96910 3.99841 4.02426 4.04796 4.06394 4.07348 4.08900 4.10356 4.16233 4.19638 4.21747 4.23304 4.24417 4.25696 4.28745 4.32475 4.35096 4.37851 4.41437 4.42675 4.56616 4.57176 4.57554 4.64130 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 H H C O O C H H C O O C H H C O O H O P O O O P O O O P O O O C H H Mg O H H O H H O H H H H H H -0.542398 0.146010 0.183300 0.579900 -0.536470 -0.599597 -0.524534 0.151349 0.130885 0.614176 -0.564149 -0.623645 -0.577559 0.146602 0.187121 0.586138 -0.603063 -0.645792 0.452210 -0.715192 1.100469 -0.715610 -0.738992 -0.666337 1.249804 -0.727854 -0.673294 -0.684757 1.207071 -0.692312 -0.655887 -0.557743 -0.236133 0.178263 0.142150 0.545919 -0.933480 0.403785 0.428187 -0.842934 0.441892 0.487230 -0.840128 0.447822 0.449187 0.137470 0.179375 0.131947 0.189601 -4.00000 1.38266249e+00 5.19448877e+00 3.52557622e+00 2.44107595e+02 2.10239226e+01 2.47988311e+02 2.54491784e+00 -8.26860210e+00 2.46552322e+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 19.5948 34.5670 40.9946 46.0342 47.0267 51.1772 61.5932 68.7208 77.7383 81.0899 87.4910 98.6628 101.6717 108.1288 121.1555 127.1791 136.9564 141.0234 148.8577 158.8765 166.0547 171.7366 186.9114 208.3900 214.0411 221.6922 224.7713 237.4734 260.3676 270.9537 287.8600 299.2686 302.6706 340.1285 345.9935 363.2282 371.2527 376.6744 387.5297 390.7471 412.5336 430.7783 448.5298 463.9806 466.5449 472.5859 491.7216 502.9310 510.0850 526.1878 527.3011 542.1203 566.7887 569.9733 575.6813 609.6437 631.7626 645.0857 660.9214 680.2558 701.9819 707.2914 747.9047 754.7464 755.6384 776.2631 786.0691 813.1242 824.8617 826.5045 848.3377 857.9096 897.0576 934.6286 973.9366 1047.0237 1065.3450 1075.7387 1084.8554 1103.3668 1116.3766 1131.6209 1133.3195 1171.1381 1183.7814 1192.8298 1194.0177 1231.5505 1234.2019 1267.5508 1278.0852 1289.2535 1368.8715 1423.2652 1428.6216 1434.7232 1444.0932 1446.8274 1498.0665 1637.8582 1688.3337 1717.2914 1751.1436 1770.6599 1774.8614 2705.1161 2943.4318 2953.5112 2962.9156 2995.2550 2996.8747 3001.1890 3003.5504 3027.0015 3071.8933 3134.9075 3227.1496 3723.4253 3728.4354 3797.5469 17.2005 14.0705 9.0824 12.3191 7.6878 10.6626 10.8557 12.4322 11.0983 11.8511 10.9544 9.8565 7.4405 15.4906 5.8305 8.8445 10.1807 10.2804 13.9688 12.2179 10.3056 10.5938 12.0013 8.0066 11.0278 10.9818 7.5006 9.5823 15.9581 15.4856 15.4894 7.2483 12.3163 15.6879 15.9723 7.9503 14.2924 6.8499 13.5456 1.8417 4.9306 8.9340 5.6061 15.2760 4.4211 1.3844 7.4045 8.9536 7.4663 2.0613 2.0879 14.9961 1.5018 1.6525 2.5079 1.3145 1.1612 12.6100 5.3281 1.2444 1.4673 13.4926 2.4491 2.1287 1.3292 4.3301 2.1174 1.0885 6.1486 8.0194 3.4972 1.3843 9.9967 14.9601 15.5897 3.2489 1.5906 1.1372 16.3561 14.9078 1.0760 1.1196 1.0589 1.0928 1.1804 2.9175 1.5623 6.9601 1.1668 2.2991 1.7626 2.2279 9.3579 1.6941 1.5828 2.0936 1.0268 1.0403 1.0249 9.6768 6.2725 1.0758 1.2277 1.0798 5.9763 1.0882 1.0080 1.0081 1.0079 1.0080 1.0081 1.0080 1.0081 1.0080 1.0708 1.0682 1.0653 1.0643 1.0646 1.0644 0.0039 0.0099 0.0090 0.0154 0.0100 0.0165 0.0243 0.0346 0.0395 0.0459 0.0494 0.0565 0.0453 0.1067 0.0504 0.0843 0.1125 0.1205 0.1824 0.1817 0.1674 0.1841 0.2470 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