Gaussian 09 GINC-KIMIK2202 EGARCIAP Opt freq EM64L-G09RevD.01 23-May-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 46 46 (6D, 7F) 6-31G(d) RB3LYP 6-31G(d) FOpt #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 334.26229999999987 0 1 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0625,-.2541,.1929;-.9257,-1.1397,.9674;-1.6212,-.8382,2.1329;-2.4732,-1.7988,2.6788;-2.6066,-3.0338,2.0377;-1.9258,-3.3552,.8629;-1.0802,-2.3858,.3343;-2.0625,-4.323,.397;-3.0316,-1.6015,3.5846;-1.5223,.13,2.613;-.6111,1.0656,-.2117;-1.2595,1.186,-1.4478;-1.929,2.359,-1.7927;-1.9821,3.4525,-.919;-1.3387,3.3264,.3181;-.6718,2.1537,.6719;-.1893,2.1143,1.6423;-1.3559,4.1564,1.0199;-2.4154,2.4244,-2.7629;-1.2417,.3629,-2.1539;1.3119,.0064,1.1314;.9497,.2786,2.1259;2.1184,-1.2069,1.2925;2.7539,-2.1693,1.4185;2.221,1.1554,.6465;2.6685,1.2634,-.4729;2.4409,2.0096,1.6467;3.2589,3.1614,1.3226;4.2421,2.8363,.9763;3.339,3.7257,2.25;2.7682,3.7534,.5468;.418,-1.1671,-.9886;-.2494,-2.4034,-.8719;-.0795,-3.4064,-1.8198;.7724,-3.133,-2.8893;1.4365,-1.9127,-3.0332;1.2556,-.917,-2.072;1.7672,.0312,-2.1653;2.0819,-1.7515,-3.887;-.5814,-4.3629,-1.7468;-2.7286,4.7122,-1.2863;-2.7327,4.8738,-2.3692;-3.7756,4.6545,-.9607;-2.2871,5.5929,-.8084;-3.2615,-3.7645,2.4645;.9191,-3.8892,-3.632; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-124778.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-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 Opt freq 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 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 (Enter /mnt/data/applications/G09/g09/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 R49 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5365 1.5359 1.5842 1.5349 1.3904 1.4062 1.3952 1.0853 1.3979 1.0822 1.3954 1.07 1.3908 1.0828 1.4647 1.401 1.4029 1.394 1.0846 1.4007 1.0872 1.4 1.5097 1.3947 1.0871 1.0845 1.0929 1.4658 1.5433 1.1601 1.2104 1.3336 1.4493 1.0919 1.0885 1.0923 1.4098 1.3921 1.3905 1.3944 1.0826 1.3968 1.07 1.3956 1.0824 1.0814 1.0948 1.0979 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.2395 107.6654 101.1896 111.1433 114.1978 111.7873 128.2628 110.7642 120.9725 118.9574 121.2473 119.7902 119.1512 121.1372 119.7113 122.8919 118.6112 118.4967 117.1378 120.4346 122.4275 120.8865 108.6071 130.5036 120.6102 121.2963 117.9692 120.8534 120.1121 119.0338 121.3869 119.0922 119.5204 117.6074 121.2229 121.1595 121.3066 119.6279 119.0656 120.8688 121.0703 118.0539 108.5778 111.2853 113.6322 106.7693 107.1982 109.07 125.0843 109.7814 125.1342 115.7466 110.034 105.2497 109.6338 110.9884 109.914 110.9254 110.3803 129.1653 120.4538 109.0381 129.7439 121.2156 117.1361 122.3227 120.5411 122.7351 118.5275 118.7368 119.3892 119.6592 120.9515 119.0658 120.615 120.3169 111.4478 110.8205 111.4403 107.3095 108.333 107.2981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A83 A84 21 21 23 23 24 24 5 5 -1 -2 179.8429 estimate D2E/DX2|estimate D2E/DX2 179.8918 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 38 -57.1958 122.5449 64.1961 -116.0632 -178.4118 1.329 -91.4459 84.4195 149.2553 -34.8793 21.6604 -162.4742 -46.2159 71.0169 -165.3957 74.6103 -168.1569 -44.5696 -156.4969 -39.2642 84.3232 -1.4061 178.3235 -119.7987 59.9308 112.9373 -67.3331 -179.7308 1.0963 0.5519 -178.621 179.7382 -0.8099 -0.4992 178.9527 -0.1916 -179.9913 178.9936 -0.8061 -0.2359 179.9321 179.5667 -0.2652 0.2921 -179.7124 -179.8758 0.1197 0.0739 -179.2429 -179.9215 0.7617 -0.1346 -179.5612 179.2468 -0.1799 176.8112 -3.4879 0.8112 -179.4879 -177.0512 3.9314 -1.0801 179.9025 -0.249 179.4917 -179.9531 -0.2125 -0.0675 -178.9173 -179.807 1.3432 -0.2034 179.7557 178.6471 -1.3938 -29.7295 89.703 -150.8838 151.4616 -89.1059 30.3073 0.7958 179.8421 -179.1635 -0.1172 -50.9788 129.1246 -170.9435 9.16 73.8072 -106.0894 -178.6187 1.4848 -59.5501 -179.1917 61.4482 1.0246 -179.4909 -178.7321 0.7523 179.6048 0.1616 -0.6892 179.8675 179.0925 -0.762 -0.2737 179.8717 -0.2525 -179.9794 179.6048 -0.1221 0.3048 -179.6116 -179.9688 0.1148 0.1751 179.6201 -179.9096 -0.4646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 263 276 0.10000e-02 0.10000e-05 F 46 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 443 RedAO= T EigKep= 3.23D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Berny optimization. local minimum Step number 20 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00092 0.00435 0.00727 0.00944 0.01026 0.01296 0.01442 0.01491 0.01626 0.01701 0.01762 0.01915 0.02032 0.02098 0.02116 0.02124 0.02129 0.02130 0.02133 0.02139 0.02139 0.02142 0.02149 0.02149 0.02172 0.02178 0.02184 0.02187 0.02189 0.02191 0.02197 0.02354 0.04458 0.04922 0.05155 0.05290 0.06005 0.06920 0.07094 0.07142 0.07451 0.09897 0.10203 0.10639 0.10728 0.13596 0.14423 0.15747 0.15873 0.15949 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16007 0.16021 0.16029 0.16043 0.16081 0.16135 0.17643 0.21020 0.21206 0.21823 0.22006 0.22039 0.22636 0.22777 0.23084 0.24202 0.24432 0.24489 0.24692 0.24834 0.25292 0.25363 0.25900 0.27252 0.28298 0.29262 0.30730 0.31400 0.33551 0.33889 0.34240 0.34248 0.34536 0.34574 0.34601 0.34968 0.35008 0.35136 0.35148 0.35280 0.35497 0.35568 0.35668 0.35686 0.35718 0.35745 0.36249 0.36756 0.37230 0.37752 0.38273 0.38409 0.40786 0.41661 0.42144 0.42452 0.42740 0.44080 0.44685 0.44950 0.45389 0.45474 0.45846 0.46323 0.46389 0.46644 0.46812 0.47031 0.47139 0.53463 0.56785 0.99246 1.27731 -1.17626991e-10 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00004 0.00004 -0.00153 -0.00157 -0.00152 -0.00156 -0.00159 -0.00154 0.00000 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90702 2.90288 2.99358 2.90097 2.62524 2.65531 2.64605 2.05371 2.64549 2.05272 2.64077 2.05309 2.63784 2.05330 2.76999 2.64815 2.65233 2.63419 2.04904 2.64660 2.05539 2.64454 2.85369 2.63636 2.05516 2.05026 2.06530 2.76969 2.91131 2.19252 2.28628 2.52987 2.73357 2.06398 2.05794 2.06482 2.66198 2.62926 2.63685 2.63923 2.05327 2.64433 2.05334 2.64607 2.05303 2.04570 2.06976 2.07505 2.06922 1.92730 1.87986 1.76701 1.92951 1.99556 1.95521 2.24400 1.93158 2.10761 2.07404 2.11170 2.09735 2.10340 2.08837 2.09141 2.10574 2.08863 2.08881 2.07305 2.10402 2.10612 2.10253 1.89642 2.28422 2.10873 2.11952 2.05309 2.11263 2.09026 2.08027 2.11927 2.07874 2.08516 2.05086 2.11465 2.11751 2.11724 2.08729 2.07866 2.11318 2.11081 2.05911 1.89227 1.94632 1.98643 1.86085 1.86835 1.90375 2.19071 1.91692 2.17556 2.01675 1.92374 1.83848 1.91495 1.93573 1.91472 1.93508 1.92597 2.25803 2.09917 1.90373 2.27094 2.10851 2.07276 2.10490 2.10552 2.10264 2.08974 2.09081 2.10852 2.09000 2.08466 2.07474 2.10091 2.10750 1.94472 1.93658 1.94639 1.87096 1.88852 1.87334 3.14610 3.15536 -1.00760 2.13162 1.10090 -2.04306 -3.12804 0.01118 -1.64778 1.42702 2.55679 -0.65160 0.33100 -2.87738 -0.79734 1.24619 -2.87421 1.30978 -2.92988 -0.76710 -2.72563 -0.68210 1.48068 -0.01128 3.12665 -2.08322 1.05471 1.98740 -1.15786 -3.13869 0.01756 0.00549 -3.12145 3.13993 -0.00734 -0.00382 3.13209 -0.00295 -3.14005 3.12410 -0.01300 -0.00130 -3.14059 3.13579 -0.00349 0.00300 -3.13944 -3.14090 -0.00015 -0.00048 -3.13496 -3.14122 0.00749 -0.00024 -3.13739 3.13488 -0.00227 3.08833 -0.06045 0.01106 -3.13772 -3.09355 0.06228 -0.01670 3.13913 -0.00177 3.13313 -3.13622 -0.00132 -0.00221 -3.12419 -3.13708 0.02413 -0.00346 3.13812 3.11848 -0.02312 -0.58869 1.49468 -2.70104 2.57327 -1.62655 0.46092 0.01325 3.14101 -3.12833 -0.00057 -0.93387 2.20704 -3.02433 0.11658 1.25176 -1.89051 -3.10198 0.03894 -1.03682 -3.12592 1.07351 0.00772 -3.13782 -3.13059 0.00705 3.13960 0.00636 -0.00597 -3.13921 3.13364 -0.00677 -0.00307 3.13971 -0.00181 3.14143 3.13860 -0.00135 0.00281 -3.13952 -3.14042 0.00043 0.00112 3.13433 -3.13974 -0.00653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.002841 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.919914e-10 Optimization completed on the basis of negligible forces. -- 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 R49 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.5361 1.5841 1.5351 1.3892 1.4051 1.4002 1.0868 1.3999 1.0863 1.3974 1.0864 1.3959 1.0866 1.4658 1.4013 1.4036 1.394 1.0843 1.4005 1.0877 1.3994 1.5101 1.3951 1.0875 1.0849 1.0929 1.4657 1.5406 1.1602 1.2098 1.3388 1.4465 1.0922 1.089 1.0927 1.4087 1.3913 1.3954 1.3966 1.0865 1.3993 1.0866 1.4002 1.0864 1.0825 1.0953 1.0981 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.4265 107.708 101.242 110.5524 114.3375 112.0249 128.5715 110.6714 120.7569 118.8337 120.9917 120.1692 120.5159 119.6549 119.8287 120.65 119.6699 119.68 118.7768 120.5514 120.6718 120.466 108.6566 130.8764 120.8214 121.4396 117.6333 121.0447 119.7633 119.1907 121.4251 119.1032 119.4705 117.5057 121.1621 121.3223 121.3087 119.5931 119.0982 121.0763 120.9405 117.9784 108.4189 111.5165 113.8139 106.619 107.0486 109.077 125.5189 109.8313 124.6498 115.5509 110.222 105.3373 109.7187 110.909 109.7053 110.8718 110.35 129.3759 120.2738 109.0754 130.1155 120.8086 118.7606 120.6018 120.6376 120.4722 119.7332 119.7945 120.8095 119.7482 119.4423 118.8741 120.3736 120.7506 111.4253 110.9577 111.5193 107.1992 108.205 107.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 21 23 24 5 -1 180.2564 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 -57.7304 122.1338 63.0777 -117.0581 -179.2231 0.6411 -94.4137 81.7605 146.4906 -37.3351 18.9629 -164.8628 -45.6848 71.4009 -164.6807 75.0443 -167.8701 -43.9516 -156.1676 -39.082 84.8365 -0.6467 179.1437 -119.361 60.4294 113.8687 -66.3409 -179.8335 1.0065 0.3143 -178.8456 179.9045 -0.4206 -0.2191 179.4558 -0.1691 -179.9117 178.9979 -0.7447 -0.0746 -179.9425 179.6676 -0.2003 0.1719 -179.8768 -179.9601 -0.0089 -0.0274 -179.62 -179.9786 0.4288 -0.0138 -179.76 179.6155 -0.1306 176.9488 -3.4633 0.633 -179.7791 -177.2478 3.5684 -0.9561 179.8601 -0.1015 179.5147 -179.6918 -0.0756 -0.1259 -179.0005 -179.7407 1.3847 -0.1988 179.8002 178.6739 -1.3271 -33.6414 85.7286 -154.6711 147.5271 -93.1029 26.4974 0.7589 179.9661 -179.2402 -0.0329 -53.5088 126.4521 -173.2829 6.6779 71.719 -108.3201 -177.7299 2.2314 -59.4079 -179.1043 61.5057 0.4428 -179.7832 -179.3696 0.4044 179.8853 0.3636 -0.3423 -179.864 179.5445 -0.3876 -0.1762 179.8917 -0.1036 179.9905 179.8285 -0.0774 0.1612 -179.8809 -179.9329 0.025 0.0642 179.584 -179.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0547764538 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999987 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5.993347 5.288840 6.310344 6.637087 6.057417 4.968839 4.521889 3.913931 4.774771 7.583958 7.073709 4.383106 4.192249 5.201325 6.017568 3.231700 3.724098 2.027749 1.089017 1.796629 0.000000 4.817771 6.113683 6.513981 7.902173 8.786440 8.499536 7.222971 9.379117 8.412980 5.942545 4.314850 5.051756 5.284297 4.856910 4.065386 3.759703 3.587206 4.134679 6.126011 5.768462 4.054231 4.223320 5.064378 5.995372 2.656331 2.687250 2.086369 1.092655 1.786510 1.796590 0.000000 1.535126 2.375680 3.745335 4.714173 4.698418 3.709510 2.341487 4.231796 5.743472 4.293556 2.580692 2.924770 4.311995 5.212521 5.007285 3.878029 4.261228 5.970769 4.904090 2.527230 2.586517 3.475026 2.854438 3.526002 3.374834 3.385445 4.601378 5.668805 5.895082 6.552409 5.645301 0.000000 2.417632 2.332546 3.653664 4.228939 3.822541 2.602922 1.465818 2.914633 5.313465 4.491098 3.547005 3.782054 5.139119 6.107695 5.946958 4.822310 5.158760 6.907901 5.628954 3.222784 3.511420 4.201671 3.450288 3.836299 4.604433 4.736437 5.758695 6.938212 7.173626 7.761197 6.982614 1.408657 0.000000 3.744105 3.697707 4.964412 5.345289 4.654757 3.278423 2.594496 3.106425 6.425720 5.855986 4.780237 4.759887 6.055676 7.173373 7.171719 6.117844 6.513055 8.173745 6.353569 3.965135 4.735254 5.505670 4.430835 4.539875 5.691139 5.616880 6.925647 8.023481 8.133761 8.910218 8.046208 2.438192 1.395361 0.000000 4.308426 4.691677 6.045124 6.600327 6.014099 4.655114 3.817255 4.494112 7.686491 6.825554 5.199021 5.007441 6.237436 7.433643 7.550200 6.573289 7.043166 8.580432 6.418285 4.108522 5.169914 6.104057 4.845218 4.909960 5.794333 5.429070 7.111873 8.023164 7.993540 9.000404 7.973713 2.788860 2.402686 1.396620 0.000000 3.882235 4.710563 6.098829 6.917687 6.600068 5.346407 4.225802 5.433357 7.986646 6.696558 4.594414 4.394138 5.574330 6.717726 6.835996 5.916932 6.417332 7.847769 5.790615 3.584737 4.595251 5.631432 4.443848 4.674590 4.880386 4.308128 6.218061 6.961979 6.877545 7.988775 6.840140 2.403754 2.777675 2.427095 1.399319 0.000000 2.646221 3.750238 5.098807 6.104872 6.051692 4.973651 3.659996 5.338842 7.129235 5.550575 3.307217 3.326113 4.573258 5.573406 5.544659 4.573985 5.045041 6.524209 4.995772 2.762668 3.334225 4.374911 3.481293 4.007822 3.565987 3.088156 4.892339 5.683011 5.715841 6.687224 5.556098 1.391343 2.428224 2.824757 2.434316 1.400238 0.000000 2.923555 4.295219 5.545535 6.696283 6.825764 5.859400 4.492542 6.321533 7.662888 5.806188 3.258746 3.298321 4.375844 5.245994 5.203438 4.341005 4.815615 6.126705 4.830389 2.964794 3.317167 4.367764 3.666864 4.302865 3.065223 2.306610 4.352320 4.921287 4.903569 5.970401 4.702830 2.151950 3.411916 3.907287 3.417227 2.163939 1.082540 0.000000 4.786663 5.741206 7.124003 7.987063 7.686401 6.426790 5.310670 6.474546 9.050674 7.664090 5.355920 5.049673 6.094193 7.242115 7.446112 6.623272 7.151763 8.443605 6.203919 4.246601 5.366469 6.439378 5.201145 5.373193 5.394724 4.615485 6.715258 7.272720 7.068703 8.338426 7.093022 3.387753 3.864077 3.407951 2.155703 1.086418 2.153252 2.487824 0.000000 4.577379 4.213498 5.324344 5.426537 4.487666 3.098388 2.898923 2.575737 6.468116 6.312870 5.626972 5.598788 6.852524 7.970002 7.975610 6.928267 7.291720 8.963784 7.107825 4.803053 5.568563 6.232337 5.173625 5.158421 6.648014 6.652945 7.838539 8.997339 9.125886 9.846884 9.055665 3.424920 2.161301 1.086542 2.162814 3.414501 3.911296 4.993827 4.308074 0.000000 5.891471 6.539395 6.645682 7.666749 8.474548 8.395104 7.470624 9.210928 8.012171 6.178923 4.356855 3.823491 2.535875 1.510109 2.536937 3.824144 4.668073 2.743354 2.739025 4.678493 6.649302 6.690899 8.067858 9.204447 6.368088 6.461686 6.445117 6.587497 7.453410 6.933523 5.742498 6.680642 7.546415 8.553200 8.763857 8.030625 6.954506 6.568976 8.468223 9.322371 0.000000 6.382631 7.144066 7.412995 8.444680 9.141724 8.927300 7.955673 9.667232 8.871217 7.040229 4.868296 4.086579 2.717355 2.165269 3.388619 4.562542 5.480599 3.709535 2.528676 4.771952 7.203115 7.383695 8.572249 9.680558 6.820746 6.725025 7.014870 7.049135 7.816748 7.487320 6.116543 6.961868 7.854503 8.732482 8.793585 8.006389 7.044703 6.611759 8.325315 9.524444 1.095267 0.000000 6.345552 6.760110 6.721616 7.585789 8.382868 8.417669 7.644235 9.218109 7.838367 6.277112 4.850418 4.295191 3.034607 2.161573 3.087424 4.331208 5.141664 3.218289 3.124686 5.098716 7.217500 7.175059 8.627242 9.758238 7.125985 7.315714 7.201332 7.467278 8.375551 7.761605 6.688631 7.161469 7.865633 8.869349 9.200870 8.605779 7.572753 7.312465 9.115529 9.543237 1.098071 1.765396 0.000000 6.386991 7.087738 7.094058 8.163304 9.091167 9.090178 8.140370 9.965034 8.429722 6.484073 4.871375 4.579292 3.410543 2.166224 2.693108 4.072680 4.734348 2.483084 3.741712 5.513884 6.917399 6.862901 8.367379 9.520075 6.485284 6.630037 6.346830 6.317269 7.224297 6.520101 5.457755 7.304616 8.256964 9.330810 9.532677 8.722145 7.567127 7.079941 9.135113 10.135987 1.094989 1.774254 1.766683 0.000000 5.391211 3.867485 3.411674 2.155444 1.086447 2.153305 3.390583 2.487721 2.478043 4.306855 6.176070 6.715280 7.667697 8.131402 7.675888 6.718215 6.660970 8.271451 8.259976 6.641050 6.130085 5.894224 6.136066 6.388443 7.637718 8.379844 8.192027 9.609428 10.151947 10.008988 9.844500 5.721671 4.738203 5.392407 6.782956 7.497043 7.049747 7.863750 8.578811 5.036788 9.344441 10.022352 9.165984 9.972022 0.000000 5.393873 5.713647 7.042328 7.496189 6.781450 5.390498 4.731052 5.040345 8.577879 7.862902 6.258818 5.976015 7.142357 8.390048 8.581490 7.641106 8.128078 9.623478 7.215536 5.017211 6.223799 7.161428 5.801073 5.732665 6.810294 6.374385 8.135935 9.002979 8.908245 9.998254 8.947088 3.875388 3.389803 2.153253 1.086583 2.156335 3.414681 4.310271 2.478302 2.489248 9.670709 9.629977 10.092708 10.471730 7.452116 0.000000 0.2420134 0.1750160 0.1568693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. 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= 443 RedAO= T EigKep= 3.31D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. 1 -1.21286658e+00 1.93229269e+00 2.67535666e-01 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 6 6 6 6 6 6 6 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 6 7 6 8 8 6 1 1 1 6 6 6 6 6 6 1 1 1 6 1 1 1 1 1 -0.000361752 -0.001120012 -0.001169719 -0.001282517 -0.000302113 0.001656851 0.001900952 0.003574781 0.000115441 0.002884099 -0.004006569 -0.006451565 -0.001131618 -0.001413347 0.000628693 -0.000994231 0.006635761 0.005975607 0.004135740 0.002079152 -0.004129415 0.000732538 -0.001398861 -0.001954067 -0.000709917 0.001513269 0.001926891 0.001079697 0.001677624 -0.000302419 0.001439811 -0.001519457 0.001198440 -0.000346922 0.000966346 0.000037122 0.000026193 0.000080848 0.000659314 0.000313812 -0.000013986 0.000151218 -0.000274674 0.000047066 -0.000408617 -0.000519255 0.000503663 -0.001268118 0.000019068 -0.000097794 0.000228676 -0.000111632 0.000359131 0.000110515 -0.000152921 0.000137965 -0.000203937 0.000579747 -0.000229531 0.000455098 -0.000254753 0.001178852 -0.000740623 0.000015560 -0.000030864 0.000092724 -0.000671476 0.000234206 -0.000716268 0.000539386 -0.000043135 0.000595243 -0.001196885 -0.004164329 -0.002488582 0.000786927 0.001594239 0.001496514 0.001459851 0.003179847 0.001983238 -0.000900435 -0.001162236 0.000109717 0.000106074 0.000152496 -0.000196023 0.000096931 0.000163700 0.000171165 0.000125902 0.000080033 -0.000196313 0.000609386 -0.000441739 -0.001399637 -0.002388033 0.002215723 0.004866880 0.005143177 0.006655754 -0.002937167 0.000026468 -0.001711089 -0.001385747 -0.005470436 -0.003330035 0.005547629 0.001319779 0.004107312 0.000862872 -0.000293496 0.000986250 0.000924955 0.001653412 0.001465274 -0.001360409 -0.001610282 -0.001392768 0.001388114 -0.000149249 -0.000263000 0.000182598 0.000004092 0.000167229 -0.000088773 -0.000163814 0.000200276 -0.000065753 -0.000022069 0.000242528 -0.000082645 -0.007903577 -0.008560333 0.005192859 0.001911341 -0.008998127 -0.009012576 0.009012576 0.002480169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.26071004300 -1131.26071348524 -0.000003442237 -1131.26071352403 -0.000000038792 -1131.26071352409 -0.000000000056 -1131.26071352475 -0.000000000668 -1131.26071352479 -0.000000000037 -1131.26071352 6 1.120539027290e+03 -7.415831832758e+03 2.769411898206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4880649360. IVT= 868359 IEndB= 868359 NGot= 5502926848 MDV= 666041459 LenX= 666041459 LenY= 665844767 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT48210.300S 2024-05-23T10:23:18.000 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156023 0.102855 -0.203499 -0.137414 -0.147583 -0.192592 0.081192 0.151533 0.147520 0.143329 0.158057 -0.185298 -0.194214 0.176340 -0.197700 -0.199276 0.148133 0.137841 0.138947 0.152295 -0.266763 0.229325 0.383257 -0.507046 0.660375 -0.479494 -0.443435 -0.234278 0.188257 0.187409 0.187357 0.046903 0.087394 -0.197966 -0.144327 -0.140327 -0.192030 0.170451 0.145456 0.149129 -0.533251 0.164694 0.172296 0.163318 0.140422 0.138430 0.00000 -10.24757 -10.24283 -10.24097 -10.20773 -10.20183 -10.20067 -10.19983 -10.19857 -10.19798 -10.19765 -10.19574 -10.19541 -10.19528 -10.19495 -10.19328 -10.19272 -10.19156 -10.19133 -10.19102 -10.18984 -10.18931 -10.18352 -1.12521 -1.03765 -0.91939 -0.89984 -0.86201 -0.84766 -0.83417 -0.79277 -0.77975 -0.76152 -0.75022 -0.74410 -0.73216 -0.71782 -0.70251 -0.66424 -0.63498 -0.61464 -0.59953 -0.59286 -0.58753 -0.57887 -0.57087 -0.54320 -0.52516 -0.51967 -0.50482 -0.49533 -0.49177 -0.48184 -0.47002 -0.46432 -0.45722 -0.45498 -0.44247 -0.43884 -0.43531 -0.42613 -0.42211 -0.42048 -0.41908 -0.41129 -0.40448 -0.39949 -0.38504 -0.38223 -0.37612 -0.37149 -0.36622 -0.36241 -0.35754 -0.35169 -0.34703 -0.34454 -0.34214 -0.33554 -0.33240 -0.32676 -0.32041 -0.29365 -0.28608 -0.25880 -0.25527 -0.25080 -0.23869 -0.21996 -0.03899 -0.03181 -0.01892 -0.00858 -0.00125 0.00534 0.02917 0.03621 0.04257 0.08508 0.10214 0.10358 0.10662 0.11391 0.11832 0.12972 0.13102 0.13425 0.14112 0.14347 0.14851 0.15808 0.16264 0.16520 0.16910 0.17440 0.18028 0.18450 0.19125 0.19822 0.20133 0.20823 0.21527 0.22311 0.23104 0.23672 0.24895 0.25329 0.25694 0.26316 0.27837 0.29302 0.29916 0.31023 0.31666 0.32523 0.33287 0.34545 0.36077 0.36408 0.37411 0.37980 0.39271 0.39632 0.40707 0.46666 0.47713 0.48066 0.48905 0.49450 0.49543 0.50569 0.51047 0.51643 0.52232 0.52807 0.53937 0.54166 0.54895 0.55044 0.55482 0.56198 0.56577 0.56841 0.57230 0.57916 0.58082 0.58258 0.59423 0.59697 0.59810 0.59843 0.60309 0.60528 0.60600 0.61227 0.61578 0.61983 0.62382 0.62778 0.63229 0.63982 0.64209 0.64941 0.65493 0.66548 0.68535 0.69347 0.70852 0.71467 0.71893 0.72483 0.73878 0.74546 0.75040 0.75631 0.76136 0.77225 0.77732 0.79054 0.80126 0.80605 0.81197 0.81891 0.83132 0.83719 0.83923 0.84365 0.84842 0.84993 0.85772 0.86286 0.86582 0.87537 0.87753 0.88751 0.89234 0.89673 0.89878 0.90343 0.91228 0.92113 0.92561 0.92929 0.93896 0.94982 0.95682 0.96052 0.96767 0.97427 0.98029 0.98900 0.99063 1.00430 1.00780 1.01481 1.03239 1.03887 1.05718 1.06187 1.07233 1.08414 1.10294 1.11010 1.12460 1.12967 1.14515 1.15434 1.16272 1.16817 1.17337 1.19039 1.19122 1.20749 1.21880 1.23692 1.25873 1.26788 1.27641 1.28909 1.29139 1.31499 1.32636 1.34302 1.38059 1.39430 1.39849 1.41152 1.41575 1.42772 1.43396 1.43703 1.44663 1.45271 1.46860 1.47164 1.47620 1.48172 1.48595 1.49178 1.49720 1.50143 1.51137 1.51152 1.52348 1.54517 1.55266 1.56522 1.57850 1.58885 1.62859 1.64468 1.66247 1.67207 1.67731 1.71925 1.73656 1.74867 1.75785 1.77583 1.78111 1.78737 1.79568 1.80194 1.81029 1.82235 1.83043 1.84603 1.84717 1.85520 1.86975 1.87259 1.89009 1.89939 1.90520 1.92330 1.92386 1.92553 1.93465 1.95071 1.95919 1.96475 1.97137 1.98341 1.99549 2.00040 2.00803 2.01537 2.02089 2.03541 2.03881 2.05221 2.07158 2.07748 2.09726 2.10182 2.10608 2.12096 2.12632 2.12850 2.14480 2.14634 2.16497 2.18016 2.19199 2.20007 2.20369 2.21379 2.22579 2.23607 2.25156 2.26846 2.27908 2.28173 2.28352 2.29355 2.30132 2.31275 2.32025 2.32185 2.32598 2.34547 2.35618 2.37032 2.38169 2.39245 2.42710 2.44572 2.47460 2.49128 2.49902 2.51876 2.55507 2.57375 2.60072 2.61736 2.62222 2.62769 2.63736 2.64908 2.65972 2.66391 2.68816 2.69623 2.69789 2.71839 2.73516 2.73879 2.75979 2.78447 2.78939 2.80395 2.81398 2.82668 2.82796 2.85217 2.85858 2.87487 2.89349 2.92835 2.95268 2.96600 3.00902 3.02077 3.05020 3.07410 3.12333 3.14566 3.29081 3.32525 3.35313 3.40993 3.50937 4.00395 4.06432 4.08886 4.09282 4.09855 4.10764 4.12185 4.14216 4.15022 4.19168 4.20165 4.24389 4.24408 4.27739 4.31022 4.34948 4.35881 4.39586 4.41656 4.45403 4.49182 4.52278 4.60601 4.72868 4.79736 4.83271 4.91357 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156426 0.099869 -0.199690 -0.143707 -0.144291 -0.197976 0.086041 0.149285 0.145686 0.144511 0.156300 -0.185877 -0.193288 0.176859 -0.198049 -0.197911 0.147703 0.138301 0.139011 0.152369 -0.265575 0.230017 0.383070 -0.506676 0.660751 -0.479135 -0.444427 -0.233494 0.187176 0.186370 0.186343 0.043425 0.092398 -0.203385 -0.141147 -0.146327 -0.188716 0.171274 0.143905 0.147179 -0.533548 0.165257 0.172598 0.163013 0.146304 0.144634 0.00000 -1.28682351e+00 1.92239954e+00 2.32691087e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2708 4.8863 0.5914 5.9096 -157.1412 -135.8572 -143.2751 15.7150 -2.2441 11.2214 -11.7167 9.5673 2.1494 15.7150 -2.2441 11.2214 4.8156 72.1814 -4.6776 -32.1940 64.3063 8.7858 -6.1947 10.9603 -11.5345 49.2066 -3294.9244 -5071.1350 -2384.9554 229.1646 16.7709 226.2808 159.5717 -66.8104 66.4051 -1345.9451 -898.4477 -1257.0261 43.6758 11.4971 27.7065 0 -1131.2607135 4.551E-9 2.408E-6 -8.7111055,7.1130578,1.5980477,11.6837384,-1.6684176,8.3428676 C01 [X(C24H19N1O2)] -1.2868235 1.9223995 0.2326911 0.000003129 -0.000000679 0.000001222 0.000001447 -0.000000783 0.000000121 0.000002756 -0.000001147 0.000001395 0.000004378 -0.000001930 0.000001774 0.000004207 -0.000002183 0.000001905 0.000002985 -0.000000981 0.000001844 0.000002467 -0.000000650 0.000000220 0.000003408 -0.000001294 0.000001078 0.000005078 -0.000002288 0.000002699 0.000003005 -0.000001375 0.000001374 -0.000001109 -0.000000539 -0.000001605 -0.000001180 -0.000001269 0.000002330 -0.000003515 0.000001474 0.000002786 -0.000003867 -0.000002471 0.000000015 -0.000000013 -0.000001760 0.000003135 -0.000001064 0.000001519 0.000001255 0.000000565 -0.000000503 0.000000226 -0.000001596 -0.000000896 0.000001769 -0.000004562 -0.000001207 0.000002571 -0.000002716 0.000000180 0.000001039 0.000000876 0.000001606 -0.000003476 0.000002277 0.000000287 -0.000001094 0.000001442 0.000000259 -0.000002907 0.000003501 0.000002009 -0.000003566 0.000000077 0.000003980 0.000005220 -0.000000518 0.000001046 -0.000006310 -0.000001869 -0.000003043 -0.000005727 0.000002316 0.000005168 -0.000003106 -0.000001126 0.000002589 -0.000004231 0.000000194 0.000001688 -0.000003083 -0.000001732 0.000001507 -0.000002120 -0.000000535 0.000000223 -0.000000854 0.000001011 0.000000242 0.000000367 0.000000599 0.000000621 -0.000001387 -0.000001044 0.000000636 -0.000001567 -0.000002026 0.000001627 -0.000001852 -0.000000894 0.000001209 -0.000001936 -0.000001944 0.000001537 -0.000001935 -0.000002659 0.000002126 -0.000002741 0.000001075 -0.000000069 -0.000000135 -0.000005275 -0.000001394 0.000004234 -0.000004832 -0.000000832 0.000003095 -0.000003252 -0.000002056 0.000004232 -0.000003543 -0.000001109 0.000002971 0.000005236 -0.000002359 0.000002586 -0.000001157 0.000001283 -0.000001833 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0692,-.2655,.1916;-.9164,-1.1485,.9761;-1.5934,-.856,2.1534;-2.4482,-1.8217,2.6987;-2.6193,-3.0585,2.0654;-1.9422,-3.3508,.8784;-1.0887,-2.388,.337;-2.0778,-4.3105,.3872;-2.9853,-1.6065,3.618;-1.4772,.1083,2.6409;-.5982,1.0595,-.2068;-1.2044,1.2093,-1.4613;-1.8661,2.3874,-1.8039;-1.9525,3.4626,-.9106;-1.3511,3.3106,.3439;-.6934,2.1313,.6944;-.2458,2.072,1.6809;-1.3949,4.1255,1.0627;-2.3186,2.4727,-2.7892;-1.1551,.4014,-2.1829;1.3231,.0012,1.1223;.9628,.2693,2.1187;2.14,-1.2051,1.2824;2.7922,-2.1542,1.4236;2.2208,1.1569,.6405;2.7011,1.2598,-.4651;2.3941,2.0406,1.631;3.1799,3.2078,1.2954;4.1791,2.9096,.9707;3.228,3.7957,2.2109;2.6855,3.7684,.4984;.4146,-1.1807,-.9914;-.2674,-2.4079,-.8768;-.107,-3.4071,-1.8376;.7413,-3.1677,-2.9209;1.4147,-1.9467,-3.0386;1.2554,-.9439,-2.0744;1.782,-.0023,-2.163;2.0703,-1.7723,-3.8872;-.6334,-4.3531,-1.745;-2.69,4.7277,-1.2795;-2.5982,4.9469,-2.3487;-3.7615,4.6367,-1.0575;-2.313,5.5901,-.7199;-3.2867,-3.7974,2.5001;.8779,-3.9348,-3.6782; Gaussian 09 GINC-KIMIK2202 EGARCIAP Opt freq EM64L-G09RevD.01 RB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check 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 0 334.26229999999987 AuxInfo=1/0/N:41,28,5,35,4,36,6,34,3,37,13,15,12,16,23,14,11,7,33,2,32,21,25,1,24,26,27/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,23.3,25.1,26.1/rA:46nCC3C3C3C3C3C3HHHC3C3C3C3C3C3HHHHCHC2N1C3O1OCHHHC3C3C3C3C3C3HHHCHHHHH/rB:s1;s2;s3;s4;s5;s2s6;s6;s4;s3;s1;s11;s12;s13;s14;s11s15;s16;s15;s13;s12;s1;s21;s21;s23;s21;s25;s25;s27;s28;s28;s28;s1;s7s32;s33;s34;s35;s32s36;s37;s36;s34;s14;s41;s41;s41;s5;s35;/rC:.0692,-.2655,.1916;-.9164,-1.1485,.9761;-1.5934,-.856,2.1534;-2.4482,-1.8217,2.6987;-2.6193,-3.0585,2.0654;-1.9422,-3.3508,.8784;-1.0887,-2.388,.337;-2.0778,-4.3105,.3872;-2.9853,-1.6065,3.618;-1.4772,.1083,2.6409;-.5982,1.0595,-.2068;-1.2044,1.2093,-1.4613;-1.8661,2.3874,-1.8039;-1.9525,3.4626,-.9106;-1.3511,3.3106,.3439;-.6934,2.1313,.6944;-.2458,2.072,1.6809;-1.3949,4.1255,1.0627;-2.3186,2.4727,-2.7892;-1.1551,.4014,-2.1829;1.3231,.0012,1.1223;.9628,.2693,2.1187;2.14,-1.2051,1.2824;2.7922,-2.1542,1.4236;2.2208,1.1569,.6405;2.7011,1.2598,-.4651;2.3941,2.0406,1.631;3.1799,3.2078,1.2954;4.1791,2.9096,.9707;3.228,3.7957,2.2109;2.6855,3.7684,.4984;.4147,-1.1807,-.9914;-.2674,-2.4079,-.8768;-.107,-3.4071,-1.8376;.7413,-3.1677,-2.9209;1.4147,-1.9467,-3.0386;1.2554,-.9439,-2.0744;1.782,-.0023,-2.163;2.0703,-1.7723,-3.8872;-.6334,-4.3531,-1.745;-2.69,4.7277,-1.2795;-2.5982,4.9469,-2.3487;-3.7615,4.6367,-1.0575;-2.313,5.5901,-.7199;-3.2867,-3.7974,2.5001;.8779,-3.9348,-3.6782; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 12 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 12 14 12 16 16 12 1 1 1 12 12 12 12 12 12 1 1 1 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 14.0030740 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 2 0 0 0 0 1 1 1 0 0 0 0 0 0 1 1 1 0 1 1 1 1 1 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -4.5500000 -3.6000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-124779.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 R49 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.5361 1.5841 1.5351 1.3892 1.4051 1.4002 1.0868 1.3999 1.0863 1.3974 1.0864 1.3959 1.0866 1.4658 1.4013 1.4036 1.394 1.0843 1.4005 1.0877 1.3994 1.5101 1.3951 1.0875 1.0849 1.0929 1.4657 1.5406 1.1602 1.2098 1.3388 1.4465 1.0922 1.089 1.0927 1.4087 1.3913 1.3954 1.3966 1.0865 1.3993 1.0866 1.4002 1.0864 1.0825 1.0953 1.0981 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.4265 107.708 101.242 110.5524 114.3375 112.0249 128.5715 110.6714 120.7569 118.8337 120.9917 120.1692 120.5159 119.6549 119.8287 120.65 119.6699 119.68 118.7768 120.5514 120.6718 120.466 108.6566 130.8764 120.8214 121.4396 117.6333 121.0447 119.7633 119.1907 121.4251 119.1032 119.4705 117.5057 121.1621 121.3223 121.3087 119.5931 119.0982 121.0763 120.9405 117.9784 108.4189 111.5165 113.8139 106.619 107.0486 109.077 125.5189 109.8313 124.6498 115.5509 110.222 105.3373 109.7187 110.909 109.7053 110.8718 110.35 129.3759 120.2738 109.0754 130.1155 120.8086 118.7606 120.6018 120.6376 120.4722 119.7332 119.7945 120.8095 119.7482 119.4423 118.8741 120.3736 120.7506 111.4253 110.9577 111.5193 107.1992 108.205 107.3324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A83 A84 21 21 23 23 24 24 5 5 -1 -2 180.2564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7882 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 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-179.7791 -177.2478 3.5684 -0.9561 179.8601 -0.1015 179.5147 -179.6918 -0.0756 -0.1259 -179.0005 -179.7407 1.3847 -0.1988 179.8002 178.6739 -1.3271 -33.6414 85.7286 -154.6711 147.5271 -93.1029 26.4974 0.7589 179.9661 -179.2402 -0.0329 -53.5088 126.4521 -173.2829 6.6779 71.719 -108.3201 -177.7299 2.2314 -59.4079 -179.1043 61.5057 0.4428 -179.7832 -179.3696 0.4044 179.8853 0.3636 -0.3423 -179.864 179.5445 -0.3876 -0.1762 179.8917 -0.1036 179.9905 179.8285 -0.0774 0.1612 -179.8809 -179.9329 0.025 0.0642 179.584 -179.8939 -0.374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00002 0.00100 0.00295 0.00390 0.00651 0.01019 0.01125 0.01354 0.01499 0.01582 0.01650 0.01705 0.01719 0.01756 0.01784 0.01863 0.01989 0.02047 0.02078 0.02176 0.02193 0.02251 0.02368 0.02437 0.02489 0.02503 0.02523 0.02668 0.02673 0.02774 0.02781 0.02802 0.02832 0.04522 0.04815 0.04997 0.05708 0.05870 0.06090 0.06333 0.07493 0.08510 0.08536 0.08719 0.08824 0.09239 0.11120 0.11245 0.11555 0.11826 0.11987 0.12216 0.12439 0.12482 0.12500 0.12546 0.12625 0.12678 0.13038 0.13272 0.14265 0.14494 0.14869 0.14928 0.16658 0.17700 0.18222 0.18654 0.18912 0.18988 0.19107 0.19238 0.19372 0.19425 0.19477 0.19731 0.20076 0.20462 0.21456 0.21725 0.22958 0.23231 0.24509 0.25011 0.27380 0.28623 0.29266 0.29845 0.31581 0.31957 0.32610 0.32700 0.32905 0.33349 0.33987 0.34394 0.34606 0.34701 0.34788 0.35047 0.35494 0.35691 0.35877 0.35925 0.35951 0.36026 0.36138 0.36195 0.36247 0.36298 0.36784 0.36961 0.37066 0.37621 0.39648 0.41059 0.41670 0.41966 0.43130 0.44086 0.45229 0.45866 0.46895 0.46962 0.47147 0.47434 0.47694 0.50728 0.50830 0.51016 0.88509 1.26994 Angle between quadratic step and forces= 88.42 degrees. 1 2 0.00055130 0.00000071 0.00000068 0.00000000 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.90702 2.90288 2.99360 2.90097 2.62524 2.65531 2.64605 2.05371 2.64549 2.05272 2.64077 2.05309 2.63784 2.05330 2.76999 2.64814 2.65233 2.63420 2.04904 2.64659 2.05539 2.64455 2.85369 2.63635 2.05517 2.05026 2.06530 2.76969 2.91131 2.19252 2.28628 2.52988 2.73356 2.06398 2.05794 2.06482 2.66198 2.62926 2.63685 2.63923 2.05327 2.64433 2.05334 2.64607 2.05303 2.04570 2.06975 2.07505 2.06923 1.92731 1.87986 1.76701 1.92950 1.99557 1.95520 2.24400 1.93158 2.10761 2.07404 2.11170 2.09735 2.10340 2.08837 2.09141 2.10574 2.08863 2.08881 2.07305 2.10402 2.10612 2.10253 1.89642 2.28422 2.10873 2.11952 2.05309 2.11263 2.09026 2.08027 2.11927 2.07874 2.08515 2.05086 2.11468 2.11747 2.11724 2.08729 2.07866 2.11318 2.11081 2.05911 1.89227 1.94633 1.98643 1.86085 1.86835 1.90375 2.19072 1.91692 2.17555 2.01674 1.92374 1.83848 1.91495 1.93573 1.91472 1.93508 1.92597 2.25804 2.09917 1.90372 2.27094 2.10851 2.07276 2.10490 2.10552 2.10264 2.08974 2.09081 2.10852 2.09000 2.08466 2.07474 2.10092 2.10749 1.94474 1.93658 1.94638 1.87098 1.88853 1.87330 3.14607 3.15535 -1.00758 2.13164 1.10091 -2.04305 -3.12803 0.01119 -1.64783 1.42699 2.55674 -0.65162 0.33097 -2.87740 -0.79735 1.24618 -2.87422 1.30977 -2.92989 -0.76710 -2.72564 -0.68211 1.48068 -0.01129 3.12665 -2.08324 1.05469 1.98738 -1.15787 -3.13869 0.01757 0.00549 -3.12144 3.13993 -0.00734 -0.00382 3.13209 -0.00295 -3.14005 3.12410 -0.01300 -0.00130 -3.14059 3.13579 -0.00350 0.00300 -3.13944 -3.14090 -0.00015 -0.00048 -3.13496 -3.14122 0.00748 -0.00024 -3.13740 3.13488 -0.00228 3.08834 -0.06045 0.01105 -3.13774 -3.09356 0.06228 -0.01669 3.13915 -0.00177 3.13312 -3.13621 -0.00132 -0.00220 -3.12415 -3.13707 0.02417 -0.00347 3.13811 3.11845 -0.02316 -0.58715 1.49625 -2.69952 2.57483 -1.62495 0.46247 0.01324 3.14100 -3.12833 -0.00057 -0.93390 2.20701 -3.02436 0.11655 1.25173 -1.89054 -3.10197 0.03895 -1.03686 -3.12596 1.07348 0.00773 -3.13781 -3.13059 0.00706 3.13959 0.00635 -0.00597 -3.13922 3.13364 -0.00676 -0.00307 3.13970 -0.00181 3.14143 3.13860 -0.00135 0.00281 -3.13951 -3.14042 0.00044 0.00112 3.13433 -3.13974 -0.00653 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00006 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00006 0.00005 0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00002 -0.00007 0.00002 0.00002 0.00006 0.00007 -0.00263 -0.00269 -0.00260 -0.00268 -0.00274 -0.00265 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 -0.00002 -0.00002 0.00011 0.00010 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.90703 2.90288 2.99358 2.90097 2.62524 2.65531 2.64605 2.05371 2.64549 2.05272 2.64077 2.05309 2.63785 2.05330 2.76999 2.64816 2.65232 2.63418 2.04904 2.64661 2.05539 2.64453 2.85369 2.63637 2.05516 2.05026 2.06530 2.76969 2.91131 2.19252 2.28628 2.52986 2.73357 2.06398 2.05794 2.06482 2.66198 2.62926 2.63685 2.63923 2.05327 2.64433 2.05334 2.64607 2.05303 2.04570 2.06977 2.07505 2.06922 1.92730 1.87986 1.76700 1.92951 1.99556 1.95521 2.24399 1.93158 2.10761 2.07404 2.11170 2.09735 2.10340 2.08837 2.09141 2.10574 2.08863 2.08881 2.07305 2.10402 2.10612 2.10253 1.89642 2.28423 2.10873 2.11953 2.05309 2.11263 2.09026 2.08027 2.11927 2.07874 2.08516 2.05086 2.11462 2.11753 2.11724 2.08729 2.07866 2.11318 2.11081 2.05911 1.89227 1.94633 1.98644 1.86085 1.86835 1.90375 2.19071 1.91692 2.17556 2.01675 1.92374 1.83848 1.91494 1.93573 1.91472 1.93508 1.92597 2.25803 2.09917 1.90373 2.27094 2.10851 2.07276 2.10490 2.10552 2.10263 2.08974 2.09081 2.10853 2.09000 2.08466 2.07474 2.10091 2.10750 1.94471 1.93659 1.94639 1.87094 1.88852 1.87336 3.14608 3.15535 -1.00760 2.13163 1.10090 -2.04306 -3.12803 0.01119 -1.64777 1.42704 2.55681 -0.65157 0.33102 -2.87736 -0.79734 1.24618 -2.87422 1.30977 -2.92989 -0.76711 -2.72563 -0.68211 1.48067 -0.01128 3.12664 -2.08323 1.05470 1.98739 -1.15786 -3.13868 0.01757 0.00549 -3.12144 3.13993 -0.00734 -0.00382 3.13209 -0.00295 -3.14005 3.12410 -0.01300 -0.00130 -3.14059 3.13579 -0.00350 0.00300 -3.13944 -3.14090 -0.00015 -0.00048 -3.13496 -3.14122 0.00749 -0.00024 -3.13739 3.13488 -0.00227 3.08834 -0.06044 0.01106 -3.13772 -3.09356 0.06227 -0.01670 3.13913 -0.00177 3.13313 -3.13622 -0.00132 -0.00221 -3.12421 -3.13709 0.02410 -0.00345 3.13813 3.11851 -0.02310 -0.58978 1.49355 -2.70213 2.57216 -1.62769 0.45982 0.01324 3.14101 -3.12834 -0.00057 -0.93386 2.20705 -3.02432 0.11659 1.25178 -1.89050 -3.10199 0.03893 -1.03675 -3.12586 1.07358 0.00772 -3.13782 -3.13059 0.00705 3.13960 0.00636 -0.00597 -3.13921 3.13364 -0.00677 -0.00307 3.13970 -0.00181 3.14143 3.13860 -0.00135 0.00281 -3.13952 -3.14042 0.00043 0.00112 3.13433 -3.13974 -0.00653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004891 0.000551 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.498823e-10 Optimization completed on the basis of negligible forces. -- 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 R49 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 11 11 12 12 13 13 14 14 15 15 16 21 21 21 23 25 25 27 28 28 28 32 32 33 34 34 35 35 36 36 37 41 41 41 2 11 21 32 3 7 4 10 5 9 6 45 7 8 33 12 16 13 20 14 19 15 41 16 18 17 22 23 25 24 26 27 28 29 30 31 33 37 34 35 40 36 46 37 39 38 42 43 44 1.5383 1.5361 1.5841 1.5351 1.3892 1.4051 1.4002 1.0868 1.3999 1.0863 1.3974 1.0864 1.3959 1.0866 1.4658 1.4013 1.4036 1.394 1.0843 1.4005 1.0877 1.3994 1.5101 1.3951 1.0875 1.0849 1.0929 1.4657 1.5406 1.1602 1.2098 1.3388 1.4465 1.0922 1.089 1.0927 1.4087 1.3913 1.3954 1.3966 1.0865 1.3993 1.0866 1.4002 1.0864 1.0825 1.0953 1.0981 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 11 11 21 1 1 3 2 2 4 3 3 5 4 4 6 5 5 7 2 2 6 1 1 12 11 11 13 12 12 14 13 13 15 14 14 16 11 11 15 1 1 1 22 22 23 21 21 26 25 27 27 27 29 29 30 1 1 33 7 7 32 33 33 35 34 34 36 35 35 37 32 32 36 14 14 14 42 42 43 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 21 21 21 21 21 21 25 25 25 27 28 28 28 28 28 28 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 41 41 41 41 41 41 11 21 32 21 32 32 3 7 7 4 10 10 5 9 9 6 45 45 7 8 8 6 33 33 12 16 16 13 20 20 14 19 19 15 41 41 16 18 18 15 17 17 22 23 25 23 25 25 26 27 27 28 29 30 31 30 31 31 33 37 37 32 34 34 35 40 40 36 46 46 37 39 39 36 38 38 42 43 44 43 44 44 110.4265 107.708 101.242 110.5524 114.3375 112.0249 128.5715 110.6714 120.7569 118.8337 120.9917 120.1692 120.5159 119.6549 119.8287 120.65 119.6699 119.68 118.7768 120.5514 120.6718 120.466 108.6566 130.8764 120.8214 121.4396 117.6333 121.0447 119.7633 119.1907 121.4251 119.1032 119.4705 117.5057 121.1621 121.3223 121.3087 119.5931 119.0982 121.0763 120.9405 117.9784 108.4189 111.5165 113.8139 106.619 107.0486 109.077 125.5189 109.8313 124.6498 115.5509 110.222 105.3373 109.7187 110.909 109.7053 110.8718 110.35 129.3759 120.2738 109.0754 130.1155 120.8086 118.7606 120.6018 120.6376 120.4722 119.7332 119.7945 120.8095 119.7482 119.4423 118.8741 120.3736 120.7506 111.4253 110.9577 111.5193 107.1992 108.205 107.3324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A83 21 23 24 5 -1 180.2564 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 11 11 21 21 32 32 2 2 21 21 32 32 2 2 2 11 11 11 32 32 32 2 2 11 11 21 21 1 1 7 7 1 1 3 3 2 2 10 10 3 3 9 9 4 4 45 45 5 5 8 8 2 2 6 6 1 1 16 16 1 1 12 12 11 11 20 20 12 12 19 19 13 13 41 41 13 13 13 15 15 15 14 14 18 18 1 1 22 22 23 23 21 26 25 25 25 1 1 37 37 1 1 33 33 7 7 32 32 33 33 40 40 34 34 46 46 35 35 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 21 21 21 21 21 21 25 25 27 27 27 32 32 32 32 32 32 32 32 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 2 2 2 2 2 2 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 32 32 32 32 32 32 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 33 33 33 33 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 41 41 41 41 41 41 16 16 16 16 25 25 25 25 25 25 27 27 28 28 28 33 33 33 33 37 37 37 37 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 3 7 3 7 3 7 12 16 12 16 12 16 22 23 25 22 23 25 22 23 25 33 37 33 37 33 37 4 10 4 10 6 33 6 33 5 9 5 9 6 45 6 45 7 8 7 8 2 33 2 33 32 34 32 34 13 20 13 20 15 17 15 17 14 19 14 19 15 41 15 41 16 18 16 18 42 43 44 42 43 44 11 17 11 17 26 27 26 27 26 27 28 28 29 30 31 7 34 7 34 36 38 36 38 35 40 35 40 36 46 36 46 37 39 37 39 32 38 32 -57.7304 122.1338 63.0777 -117.0581 -179.2231 0.6411 -94.4137 81.7605 146.4906 -37.3351 18.9629 -164.8628 -45.6848 71.4009 -164.6807 75.0443 -167.8701 -43.9516 -156.1676 -39.082 84.8365 -0.6467 179.1437 -119.361 60.4294 113.8687 -66.3409 -179.8335 1.0065 0.3143 -178.8456 179.9045 -0.4206 -0.2191 179.4558 -0.1691 -179.9117 178.9979 -0.7447 -0.0746 -179.9425 179.6676 -0.2003 0.1719 -179.8768 -179.9601 -0.0089 -0.0274 -179.62 -179.9786 0.4288 -0.0138 -179.76 179.6155 -0.1306 176.9488 -3.4633 0.633 -179.7791 -177.2478 3.5684 -0.9561 179.8601 -0.1015 179.5147 -179.6918 -0.0756 -0.1259 -179.0005 -179.7407 1.3847 -0.1988 179.8002 178.6739 -1.3271 -33.6414 85.7286 -154.6711 147.5271 -93.1029 26.4974 0.7589 179.9661 -179.2402 -0.0329 -53.5088 126.4521 -173.2829 6.6779 71.719 -108.3201 -177.7299 2.2314 -59.4079 -179.1043 61.5057 0.4428 -179.7832 -179.3696 0.4044 179.8853 0.3636 -0.3423 -179.864 179.5445 -0.3876 -0.1762 179.8917 -0.1036 179.9905 179.8285 -0.0774 0.1612 -179.8809 -179.9329 0.025 0.0642 179.584 -179.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 46 46 46 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0547329506 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.538330 0.000000 2.638423 1.389217 0.000000 3.878673 2.401417 1.400229 0.000000 4.305774 2.781084 2.431292 1.399935 0.000000 3.746529 2.431432 2.823344 2.430489 1.397435 0.000000 2.422178 1.405131 2.429165 2.783157 2.404042 1.395887 0.000000 4.583594 3.419561 3.909905 3.416688 2.162656 1.086562 2.162529 0.000000 4.782038 3.386682 2.155386 1.086251 2.156980 3.411099 3.869381 4.309605 0.000000 2.920616 2.160047 1.086775 2.161304 3.415289 3.910001 3.419117 4.996547 2.483878 0.000000 1.536136 2.525002 3.198379 4.490537 5.119065 4.736477 3.524377 5.601591 5.237753 3.128335 0.000000 2.555254 3.403413 4.181222 5.295182 5.714301 5.178117 4.023404 5.886200 6.074461 4.256113 1.401335 0.000000 3.842568 4.597075 5.123856 6.190966 6.722807 6.334612 5.290759 7.050326 6.826437 5.010124 2.433439 1.393958 0.000000 4.381893 5.088779 5.307262 6.418402 7.198969 7.044334 6.044165 7.881636 6.875317 4.908150 2.846848 2.437276 1.400515 0.000000 3.850849 4.524668 4.549016 5.752314 6.718404 6.708889 5.704633 7.655743 6.129286 3.942939 2.436743 2.774097 2.393782 1.399434 0.000000 2.564931 3.299408 3.444149 4.766768 5.702792 5.625493 4.550564 6.595942 5.269786 2.914675 1.403555 2.399625 2.771663 2.435934 1.395096 0.000000 2.789494 3.364298 3.257687 4.587766 5.665989 5.738373 4.733760 6.765058 4.978820 2.508795 2.170934 3.396597 3.855986 3.400378 2.131570 1.084949 0.000000 4.709923 5.296403 5.103337 6.257372 7.356196 7.498548 6.560936 8.490456 6.474115 4.316815 3.412771 3.861514 3.385315 2.155079 1.087547 2.145865 2.432983 0.000000 4.699461 5.408994 6.002958 6.969588 7.365550 6.892454 5.908648 7.493908 7.624715 5.982005 3.409699 2.144996 1.087665 2.154832 3.384445 3.859223 4.943637 4.292174 0.000000 2.753554 3.526833 4.536119 5.517570 5.671214 4.906143 3.759686 5.445975 6.405552 4.843387 2.155935 1.084307 2.143174 3.409578 3.858237 3.388830 4.306587 4.945712 2.451821 0.000000 1.584143 2.521594 3.209936 4.475546 5.078733 4.685900 3.484523 5.540448 5.232134 3.187367 2.564726 3.810876 4.942399 5.181079 4.325457 2.964225 2.657403 4.939740 5.888158 4.150403 0.000000 2.190441 2.616673 2.793115 4.042720 4.889610 4.804417 3.800566 5.763423 4.621028 2.500459 2.910151 4.289144 5.279727 5.279481 4.213543 2.870308 2.214102 4.641591 6.301621 4.796502 1.092910 0.000000 2.522062 3.072161 3.849443 4.841180 5.167063 4.629407 3.566171 5.313537 5.646588 4.080992 3.852764 4.954029 6.203228 6.583728 5.784502 4.416492 4.073126 6.399945 7.069920 5.044499 1.465655 2.063701 0.000000 3.535487 3.868481 4.631564 5.403545 5.523958 4.913640 4.036959 5.425854 6.204426 4.982874 4.947809 5.967300 7.262399 7.714238 6.942433 5.571965 5.211232 7.556276 8.079384 5.926137 2.625821 3.115013 1.160231 0.000000 2.617971 3.907548 4.570323 5.908200 6.574603 6.140512 4.859103 6.959375 6.603348 4.333106 2.945167 4.018972 4.918481 5.013841 4.181497 3.073243 2.829094 4.697259 5.839562 4.465265 1.540600 2.134288 2.448997 3.450079 0.000000 3.112068 4.578588 5.456722 6.783847 7.304658 6.680084 5.321009 7.388655 7.564555 5.332126 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6.310344 6.637087 6.057417 4.968839 4.521889 3.913931 4.774771 7.583958 7.073709 4.383106 4.192249 5.201325 6.017568 3.231700 3.724098 2.027749 1.089017 1.796629 0.000000 4.817771 6.113683 6.513981 7.902173 8.786440 8.499536 7.222971 9.379117 8.412980 5.942545 4.314850 5.051756 5.284297 4.856910 4.065386 3.759703 3.587206 4.134679 6.126011 5.768462 4.054231 4.223320 5.064378 5.995372 2.656331 2.687250 2.086369 1.092655 1.786510 1.796590 0.000000 1.535126 2.375680 3.745335 4.714173 4.698418 3.709510 2.341487 4.231796 5.743472 4.293556 2.580692 2.924770 4.311995 5.212521 5.007285 3.878029 4.261228 5.970769 4.904090 2.527230 2.586517 3.475026 2.854438 3.526002 3.374834 3.385445 4.601378 5.668805 5.895082 6.552409 5.645301 0.000000 2.417632 2.332546 3.653664 4.228939 3.822541 2.602922 1.465818 2.914633 5.313465 4.491098 3.547005 3.782054 5.139119 6.107695 5.946958 4.822310 5.158760 6.907901 5.628954 3.222784 3.511420 4.201671 3.450288 3.836299 4.604433 4.736437 5.758695 6.938212 7.173626 7.761197 6.982614 1.408657 0.000000 3.744105 3.697707 4.964412 5.345289 4.654757 3.278423 2.594496 3.106425 6.425720 5.855986 4.780237 4.759887 6.055676 7.173373 7.171719 6.117844 6.513055 8.173745 6.353569 3.965135 4.735254 5.505670 4.430835 4.539875 5.691139 5.616880 6.925647 8.023481 8.133761 8.910218 8.046208 2.438192 1.395361 0.000000 4.308426 4.691677 6.045124 6.600327 6.014099 4.655114 3.817255 4.494112 7.686491 6.825554 5.199021 5.007441 6.237436 7.433643 7.550200 6.573289 7.043166 8.580432 6.418285 4.108522 5.169914 6.104057 4.845218 4.909960 5.794333 5.429070 7.111873 8.023164 7.993540 9.000404 7.973713 2.788860 2.402686 1.396620 0.000000 3.882235 4.710563 6.098829 6.917687 6.600068 5.346407 4.225802 5.433357 7.986646 6.696558 4.594414 4.394138 5.574330 6.717726 6.835996 5.916932 6.417332 7.847769 5.790615 3.584737 4.595251 5.631432 4.443848 4.674590 4.880386 4.308128 6.218061 6.961979 6.877545 7.988775 6.840140 2.403754 2.777675 2.427095 1.399319 0.000000 2.646221 3.750238 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0.000000 4.577379 4.213498 5.324344 5.426537 4.487666 3.098388 2.898923 2.575737 6.468116 6.312870 5.626972 5.598788 6.852524 7.970002 7.975610 6.928267 7.291720 8.963784 7.107825 4.803053 5.568563 6.232337 5.173625 5.158421 6.648014 6.652945 7.838539 8.997339 9.125886 9.846884 9.055665 3.424920 2.161301 1.086542 2.162814 3.414501 3.911296 4.993827 4.308074 0.000000 5.891471 6.539395 6.645682 7.666749 8.474548 8.395104 7.470624 9.210928 8.012171 6.178923 4.356855 3.823491 2.535875 1.510109 2.536937 3.824144 4.668073 2.743354 2.739025 4.678493 6.649302 6.690899 8.067858 9.204447 6.368088 6.461686 6.445117 6.587497 7.453410 6.933523 5.742498 6.680642 7.546415 8.553200 8.763857 8.030625 6.954506 6.568976 8.468223 9.322371 0.000000 6.382631 7.144066 7.412995 8.444680 9.141724 8.927300 7.955673 9.667232 8.871217 7.040229 4.868296 4.086579 2.717355 2.165269 3.388619 4.562542 5.480599 3.709535 2.528676 4.771952 7.203115 7.383695 8.572249 9.680558 6.820746 6.725025 7.014870 7.049135 7.816748 7.487320 6.116543 6.961868 7.854503 8.732482 8.793585 8.006389 7.044703 6.611759 8.325315 9.524444 1.095267 0.000000 6.345552 6.760110 6.721616 7.585789 8.382868 8.417669 7.644235 9.218109 7.838367 6.277112 4.850418 4.295191 3.034607 2.161573 3.087424 4.331208 5.141664 3.218289 3.124686 5.098716 7.217500 7.175059 8.627242 9.758238 7.125985 7.315714 7.201332 7.467278 8.375551 7.761605 6.688631 7.161469 7.865633 8.869349 9.200870 8.605779 7.572753 7.312465 9.115529 9.543237 1.098071 1.765396 0.000000 6.386991 7.087738 7.094058 8.163304 9.091167 9.090178 8.140370 9.965034 8.429722 6.484073 4.871375 4.579292 3.410543 2.166224 2.693108 4.072680 4.734348 2.483084 3.741712 5.513884 6.917399 6.862901 8.367379 9.520075 6.485284 6.630037 6.346830 6.317269 7.224297 6.520101 5.457755 7.304616 8.256964 9.330810 9.532677 8.722145 7.567127 7.079941 9.135113 10.135987 1.094989 1.774254 1.766683 0.000000 5.391211 3.867485 3.411674 2.155444 1.086447 2.153305 3.390583 2.487721 2.478043 4.306855 6.176070 6.715280 7.667697 8.131402 7.675888 6.718215 6.660970 8.271451 8.259976 6.641050 6.130085 5.894224 6.136066 6.388443 7.637718 8.379844 8.192027 9.609428 10.151947 10.008988 9.844500 5.721671 4.738203 5.392407 6.782956 7.497043 7.049747 7.863750 8.578811 5.036788 9.344441 10.022352 9.165984 9.972022 0.000000 5.393873 5.713647 7.042328 7.496189 6.781450 5.390498 4.731052 5.040345 8.577879 7.862902 6.258818 5.976015 7.142357 8.390048 8.581490 7.641106 8.128078 9.623478 7.215536 5.017211 6.223799 7.161428 5.801073 5.732665 6.810294 6.374385 8.135935 9.002979 8.908245 9.998254 8.947088 3.875388 3.389803 2.153253 1.086583 2.156335 3.414681 4.310271 2.478302 2.489248 9.670709 9.629977 10.092708 10.471730 7.452116 0.000000 0.2420134 0.1750160 0.1568693 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= 443 RedAO= T EigKep= 3.31D-04 NBF= 443 NBsUse= 443 1.00D-06 EigRej= -1.00D+00 NBFU= 443 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 440 440 440 440 441 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1131.26071352484 -1131.26071352 1 1.120539025799e+03 -7.415831821281e+03 2.769411888219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=4880649360. IVT= 868359 IEndB= 868359 NGot= 5502926848 MDV= 666041459 LenX= 666041459 LenY= 665844767 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 5502925941 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=4879795213. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 98346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 3.23D+02 6.33D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 6.22D+01 9.63D-01. 138 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 6.65D-01 6.22D-02. 138 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 3.52D-03 5.47D-03. 138 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 6.91D-06 2.03D-04. 114 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 6.98D-09 5.95D-06. 10 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 6.08D-12 1.77D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 817 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.095 2.296 365.013 -51.193 24.880 324.062 312.790 5.746 448.551 -67.341 41.787 434.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10608.100S 2024-05-23T10:30:49.000 -10.24757 -10.24283 -10.24097 -10.20773 -10.20183 -10.20067 -10.19983 -10.19857 -10.19798 -10.19765 -10.19574 -10.19541 -10.19528 -10.19495 -10.19328 -10.19272 -10.19156 -10.19133 -10.19102 -10.18984 -10.18931 -10.18352 -1.12521 -1.03765 -0.91939 -0.89984 -0.86201 -0.84766 -0.83417 -0.79277 -0.77975 -0.76152 -0.75022 -0.74410 -0.73217 -0.71782 -0.70251 -0.66424 -0.63498 -0.61464 -0.59953 -0.59286 -0.58753 -0.57887 -0.57087 -0.54320 -0.52516 -0.51967 -0.50482 -0.49533 -0.49177 -0.48184 -0.47002 -0.46432 -0.45722 -0.45498 -0.44247 -0.43884 -0.43531 -0.42613 -0.42211 -0.42048 -0.41908 -0.41129 -0.40448 -0.39949 -0.38504 -0.38223 -0.37612 -0.37149 -0.36622 -0.36241 -0.35754 -0.35169 -0.34703 -0.34454 -0.34214 -0.33554 -0.33240 -0.32676 -0.32041 -0.29365 -0.28608 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0.84842 0.84993 0.85772 0.86286 0.86582 0.87537 0.87753 0.88751 0.89234 0.89673 0.89878 0.90343 0.91228 0.92113 0.92561 0.92929 0.93896 0.94982 0.95682 0.96052 0.96767 0.97427 0.98029 0.98900 0.99063 1.00430 1.00780 1.01481 1.03239 1.03887 1.05718 1.06187 1.07233 1.08414 1.10294 1.11010 1.12460 1.12967 1.14515 1.15434 1.16272 1.16817 1.17337 1.19039 1.19122 1.20749 1.21880 1.23692 1.25873 1.26788 1.27641 1.28909 1.29139 1.31499 1.32636 1.34302 1.38059 1.39430 1.39849 1.41152 1.41575 1.42772 1.43396 1.43703 1.44663 1.45271 1.46860 1.47164 1.47620 1.48172 1.48595 1.49178 1.49720 1.50143 1.51137 1.51152 1.52348 1.54517 1.55266 1.56522 1.57850 1.58885 1.62859 1.64468 1.66247 1.67207 1.67731 1.71925 1.73656 1.74867 1.75785 1.77583 1.78111 1.78737 1.79568 1.80194 1.81029 1.82235 1.83043 1.84603 1.84717 1.85520 1.86975 1.87259 1.89009 1.89939 1.90520 1.92330 1.92386 1.92553 1.93465 1.95071 1.95919 1.96475 1.97137 1.98341 1.99549 2.00040 2.00803 2.01537 2.02089 2.03541 2.03881 2.05221 2.07158 2.07747 2.09726 2.10182 2.10608 2.12096 2.12632 2.12850 2.14480 2.14634 2.16497 2.18016 2.19199 2.20007 2.20369 2.21379 2.22579 2.23607 2.25156 2.26846 2.27908 2.28173 2.28352 2.29355 2.30132 2.31275 2.32025 2.32185 2.32598 2.34547 2.35618 2.37032 2.38169 2.39245 2.42710 2.44572 2.47460 2.49128 2.49902 2.51876 2.55507 2.57375 2.60072 2.61736 2.62222 2.62769 2.63736 2.64908 2.65972 2.66391 2.68816 2.69623 2.69789 2.71839 2.73516 2.73879 2.75979 2.78447 2.78939 2.80395 2.81398 2.82668 2.82796 2.85217 2.85858 2.87487 2.89349 2.92835 2.95268 2.96600 3.00902 3.02077 3.05020 3.07410 3.12333 3.14566 3.29081 3.32525 3.35313 3.40993 3.50937 4.00395 4.06432 4.08886 4.09282 4.09855 4.10764 4.12185 4.14216 4.15022 4.19168 4.20165 4.24389 4.24408 4.27739 4.31022 4.34948 4.35881 4.39586 4.41656 4.45403 4.49182 4.52278 4.60601 4.72868 4.79736 4.83271 4.91357 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 C C C C C C C H H H C C C C C C H H H H C H C N C O O C H H H C C C C C C H H H C H H H H H -0.156427 0.099868 -0.199689 -0.143707 -0.144291 -0.197976 0.086041 0.149285 0.145686 0.144511 0.156300 -0.185879 -0.193287 0.176859 -0.198049 -0.197910 0.147702 0.138301 0.139011 0.152369 -0.265576 0.230017 0.383068 -0.506674 0.660751 -0.479135 -0.444428 -0.233494 0.187176 0.186370 0.186343 0.043424 0.092398 -0.203385 -0.141146 -0.146327 -0.188716 0.171274 0.143905 0.147179 -0.533548 0.165257 0.172598 0.163013 0.146304 0.144634 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 11 12 13 14 15 16 21 23 24 25 26 27 28 32 33 34 35 36 37 41 C C C C C C C C C C C C C C C N C O O C C C C C C C C -0.156427 0.099868 -0.055179 0.001978 0.002013 -0.048692 0.086041 0.156300 -0.033510 -0.054276 0.176859 -0.059748 -0.050208 -0.035559 0.383068 -0.506674 0.660751 -0.479135 -0.444428 0.326395 0.043424 0.092398 -0.056205 0.003487 -0.002422 -0.017442 -0.032680 0.00000 -1.28682274e+00 1.92239630e+00 2.32692540e-01 2.51094522e+02 2.29595394e+00 3.65012604e+02 -5.11931455e+01 2.48796827e+01 3.24061671e+02 -9.2061 -4.4307 0.0004 0.0005 0.0007 8.6925 18.0554 22.2086 35.2590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9955 22.0695 35.2357 40.6546 52.4165 64.2685 73.3123 96.6980 98.2025 113.4205 144.1178 148.7786 159.8958 173.0624 197.0936 205.3304 227.7841 258.9851 280.8205 287.5593 314.2579 339.7612 350.4443 387.7383 414.8477 420.4548 426.2417 434.1763 457.3476 488.9645 507.7439 519.2471 532.2159 574.6682 586.1178 626.1592 636.6167 652.4365 660.1696 709.4844 733.3932 734.3452 748.7516 763.6091 771.1208 776.6718 799.8520 808.5026 812.3890 830.8601 855.6017 882.3743 895.8863 901.0254 924.9578 948.6115 954.3412 957.8776 966.5403 974.2516 983.6761 988.3526 991.2396 1023.0768 1026.5240 1035.4327 1043.6289 1058.1234 1061.1781 1067.0700 1073.8762 1128.5463 1137.5359 1169.9501 1183.4943 1184.5295 1190.9568 1198.2312 1201.5704 1206.3653 1232.4324 1235.7804 1240.4231 1253.8825 1263.7725 1311.0898 1325.4344 1336.8978 1342.9663 1354.6074 1363.2715 1368.3625 1399.4840 1440.0667 1455.8933 1488.9563 1490.8496 1495.5402 1507.0746 1511.2379 1511.7200 1513.4717 1523.5804 1529.6159 1564.8029 1623.1213 1636.0275 1641.3435 1658.7286 1660.8890 1671.7266 1821.0413 2367.8018 3040.7058 3082.4390 3098.8062 3108.3448 3125.5408 3164.8028 3180.7549 3181.6628 3185.6124 3186.4257 3191.6495 3197.6133 3199.3319 3201.5567 3209.6104 3210.7868 3213.2706 3222.6425 3252.1666 1.1151 3.2329 6.4188 4.7822 4.7198 5.2250 4.6036 4.6597 4.2817 4.8799 2.7010 1.6587 3.3466 4.6453 4.7376 5.7018 4.9115 5.3024 4.6806 5.9799 4.4102 4.5824 4.3664 3.3690 6.2081 3.2141 5.6221 3.5886 7.5598 3.2769 4.8049 5.1995 3.2510 3.6493 5.2078 5.9329 6.5158 6.0386 6.6292 6.2476 5.6007 3.4526 3.1311 1.4192 5.5594 1.6669 4.1738 2.8734 3.7682 1.8520 1.2660 1.4479 1.6794 3.5189 4.0496 1.6749 2.1966 1.5201 1.8416 1.5992 3.2357 1.2786 1.2642 1.8953 5.9750 3.0630 3.0985 2.6168 3.2410 2.0678 1.5314 2.2864 2.0160 1.4294 1.3101 1.6860 2.0872 1.3096 1.3153 1.7568 2.1025 3.3188 1.4794 2.0418 2.1361 1.5181 2.3464 1.9227 2.7343 4.5037 1.4590 1.5318 4.6949 1.2380 2.3792 1.2322 2.2467 2.2285 1.0461 1.0473 1.0712 1.0924 2.4676 3.1257 2.3084 5.4128 5.7183 6.4438 6.2437 6.3588 5.6216 10.8055 12.6704 1.0402 1.0294 1.0965 1.0832 1.1033 1.1087 1.0894 1.0889 1.0859 1.0861 1.0887 1.0909 1.1080 1.0930 1.0962 1.0921 1.0969 1.0917 1.0920 0.0002 0.0009 0.0047 0.0047 0.0076 0.0127 0.0146 0.0257 0.0243 0.0370 0.0331 0.0216 0.0504 0.0820 0.1084 0.1416 0.1501 0.2095 0.2175 0.2913 0.2566 0.3117 0.3159 0.2984 0.6295 0.3348 0.6018 0.3986 0.9317 0.4616 0.7298 0.8260 0.5426 0.7101 1.0541 1.3705 1.5559 1.5145 1.7023 1.8529 1.7749 1.0970 1.0343 0.4876 1.9477 0.5924 1.5733 1.1066 1.4653 0.7533 0.5460 0.6642 0.7942 1.6832 2.0413 0.8880 1.1787 0.8217 1.0137 0.8943 1.8447 0.7359 0.7318 1.1688 3.7096 1.9348 1.9884 1.7262 2.1503 1.3872 1.0405 1.7157 1.5370 1.1528 1.0812 1.3938 1.7442 1.1078 1.1189 1.5064 1.8816 2.9862 1.3412 1.8914 2.0101 1.5375 2.4286 2.0247 2.9056 4.8691 1.5976 1.6899 5.4177 1.5127 2.9713 1.6095 2.9421 2.9367 1.3999 1.4093 1.4423 1.4743 3.3749 4.3088 3.3302 8.4018 9.0177 10.2279 10.1214 10.3349 9.2564 21.1122 41.8533 5.6664 5.7625 6.2036 6.1661 6.3504 6.5425 6.4939 6.4947 6.4928 6.4975 6.5342 6.5716 6.6818 6.6007 6.6537 6.6335 6.6731 6.6799 6.8047 0.5225 1.7751 1.6967 0.7523 0.2237 1.8786 1.0054 1.1199 2.2965 2.7422 2.3793 0.6007 1.5758 0.3123 1.9105 0.4030 5.1298 1.2913 1.9895 8.1587 1.6484 17.1803 8.4396 2.8037 2.3353 0.5314 2.5577 7.9216 2.1796 2.6464 1.9480 0.4086 10.7844 0.2581 3.5872 0.7642 10.0803 26.7965 7.7278 12.1621 7.1760 3.4583 50.3915 64.5724 5.2929 13.8567 10.7241 5.7048 3.4705 28.3704 0.3955 1.1177 1.7526 5.7993 9.7185 1.5996 2.6654 3.0641 4.8315 4.0608 15.8471 0.5847 0.7073 2.4371 1.7510 7.5654 2.4049 0.1268 13.6652 9.3051 17.2075 1.6102 1.1129 3.3231 4.7070 59.4358 4.1503 76.8728 11.7482 62.7903 141.2668 101.7331 12.8022 5.4045 0.3388 40.2876 11.7865 0.6840 3.6721 10.7851 70.8974 107.6772 0.0961 0.8798 3.9038 9.6993 22.0936 37.8456 10.5118 16.3735 8.3130 10.8302 13.6550 0.0936 47.6421 0.3218 1.8939 0.2325 2.0925 2.5516 0.9228 257.3913 20.3359 43.9703 28.7409 25.8800 1.0029 23.2590 18.4627 23.6330 32.0604 3.1761 0.9864 6.8574 17.9844 13.8563 33.2724 55.8083 15.7194 41.6018 6.9049 4.8669 0.00 0.00 0.00 0.00 0.00 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