Gaussian 09 GINC-KIMIK2187 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=ethanol,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-11556.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p b3lyp opt freq=noraman 6-31G(d) scrf=(solvent=ethanol,pcm) nosymm e 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=4,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=4/2 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=4,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=4/2 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 13 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00327 0.00636 0.00757 0.00931 0.01039 0.01290 0.01436 0.01501 0.01640 0.01714 0.01766 0.01923 0.02073 0.02099 0.02116 0.02125 0.02128 0.02130 0.02135 0.02137 0.02140 0.02142 0.02148 0.02148 0.02164 0.02179 0.02184 0.02186 0.02189 0.02192 0.02206 0.02397 0.04408 0.04949 0.05226 0.05321 0.05544 0.06711 0.07045 0.07090 0.07169 0.10020 0.10205 0.10634 0.10658 0.13393 0.14441 0.15676 0.15911 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16005 0.16009 0.16015 0.16041 0.16056 0.16181 0.17905 0.21113 0.21170 0.22001 0.22034 0.22597 0.22736 0.22925 0.23522 0.24093 0.24455 0.24611 0.24903 0.24994 0.25016 0.25272 0.25716 0.27302 0.28263 0.29038 0.30164 0.31391 0.33197 0.33911 0.34254 0.34258 0.34539 0.34547 0.34595 0.34965 0.34999 0.35134 0.35148 0.35255 0.35408 0.35562 0.35589 0.35672 0.35707 0.35722 0.36279 0.36803 0.37230 0.37606 0.38037 0.38357 0.40257 0.41747 0.41942 0.42256 0.42626 0.44323 0.44772 0.45341 0.45480 0.45673 0.45878 0.46299 0.46382 0.46597 0.46799 0.46959 0.47111 0.52816 0.58240 0.99706 1.27724 -4.78251790e-09 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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2.85359 2.63583 2.05497 2.04950 2.06499 2.76910 2.91117 2.19261 2.28831 2.52532 2.73543 2.06369 2.05743 2.06453 2.66220 2.62965 2.63745 2.63969 2.05315 2.64477 2.05321 2.64642 2.05295 2.04568 2.06932 2.07502 2.06935 1.93005 1.87829 1.76698 1.93115 1.99450 1.95336 2.24425 1.93151 2.10742 2.07369 2.11271 2.09671 2.10386 2.08791 2.09141 2.10572 2.08870 2.08876 2.07259 2.10398 2.10661 2.10309 1.89650 2.28358 2.10918 2.11905 2.05303 2.11276 2.09149 2.07891 2.11902 2.07864 2.08550 2.05092 2.11631 2.11578 2.11746 2.08744 2.07828 2.11306 2.11095 2.05908 1.89283 1.94042 1.98560 1.86351 1.87132 1.90488 2.18633 1.91937 2.17748 2.01982 1.92289 1.83793 1.91426 1.93604 1.91689 1.93453 1.92613 2.25840 2.09864 1.90355 2.27085 2.10877 2.07269 2.10520 2.10530 2.10269 2.08973 2.09077 2.10816 2.09006 2.08496 2.07537 2.10195 2.10585 1.94506 1.93597 1.94550 1.87215 1.88975 1.87213 3.14306 3.15028 -1.00757 2.13290 1.10359 -2.03912 -3.12804 0.01243 -1.65759 1.41576 2.54613 -0.66370 0.32233 -2.88750 -0.80359 1.24012 -2.88408 1.30688 -2.93259 -0.77361 -2.73009 -0.68638 1.47261 -0.01332 3.12273 -2.08803 1.04802 1.98280 -1.16434 -3.13869 0.01625 0.00412 -3.12412 3.14022 -0.00742 -0.00240 3.13315 -0.00253 -3.13982 3.12583 -0.01146 -0.00082 -3.14008 3.13646 -0.00280 0.00257 -3.13896 -3.14136 0.00030 -0.00099 -3.13501 3.14054 0.00652 -0.00152 -3.13782 3.13319 -0.00311 3.08792 -0.06007 0.01206 -3.13593 -3.09338 0.06327 -0.01791 3.13874 -0.00183 3.13312 -3.13708 -0.00212 -0.00287 -3.12472 -3.13781 0.02353 -0.00301 3.13815 3.11884 -0.02318 -0.52340 1.56129 -2.63694 2.63867 -1.55983 0.52513 0.01375 3.14071 -3.12741 -0.00045 -0.99787 2.14242 -3.09056 0.04972 1.18028 -1.96262 -3.09285 0.04744 -1.03844 -3.12714 1.07362 0.00985 -3.13645 -3.12679 0.01010 3.13870 0.00343 -0.00891 3.13901 3.13175 -0.00725 -0.00402 3.14017 -0.00298 -3.14085 3.13602 -0.00185 0.00405 -3.13655 -3.14127 0.00131 0.00196 3.13721 -3.14062 -0.00537 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001474 0.000339 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.089939e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.5384 1.5363 1.5866 1.5353 1.3895 1.4054 1.4004 1.0866 1.4002 1.0862 1.3976 1.0864 1.3961 1.0865 1.466 1.4014 1.404 1.3945 1.0843 1.4004 1.0876 1.4001 1.5101 1.3948 1.0874 1.0846 1.0928 1.4653 1.5405 1.1603 1.2109 1.3363 1.4475 1.0921 1.0887 1.0925 1.4088 1.3916 1.3957 1.3969 1.0865 1.3996 1.0865 1.4004 1.0864 1.0825 1.095 1.0981 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 110.5788 107.6233 101.2418 110.6443 114.2727 111.9252 128.5879 110.6666 120.7455 118.814 121.0506 120.1311 120.5425 119.6285 119.8285 120.648 119.674 119.6778 118.7507 120.5485 120.7008 120.4988 108.6618 130.8382 120.85 121.4078 117.6319 121.0512 119.8347 119.1131 121.411 119.0971 119.4908 117.5094 121.2558 121.2249 121.3207 119.6019 119.0774 121.0688 120.9478 117.978 108.4521 111.1786 113.7665 106.7707 107.2158 109.1439 125.27 109.9672 124.7628 115.7274 110.175 105.3057 109.6786 110.9265 109.8295 110.8398 110.3588 129.3965 120.244 109.065 130.1105 120.8238 118.7564 120.6202 120.6233 120.4748 119.7326 119.7922 120.7891 119.7507 119.4602 118.9093 120.4312 120.6585 111.4435 110.9233 111.4691 107.2665 108.2748 107.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.08 -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 -57.7413 122.1929 63.2167 -116.8491 -179.229 0.7052 -94.9891 81.1025 145.8648 -38.0437 18.4479 -165.4605 -46.0339 71.0626 -165.2336 74.883 -168.0204 -44.3167 -156.4211 -39.3245 84.3792 -0.7567 178.9301 -119.6222 60.0646 113.6211 -66.6921 -179.8358 0.9249 0.2359 -179.0035 179.9242 -0.4198 -0.1356 179.5204 -0.1462 -179.9011 179.1004 -0.6546 -0.0458 -179.912 179.7086 -0.1575 0.1474 -179.8499 -179.9865 0.0163 -0.0581 -179.6273 179.9391 0.3699 -0.0878 -179.7877 179.5204 -0.1795 176.9278 -3.4393 0.6928 -179.6744 -177.241 3.622 -1.0282 179.8348 -0.106 179.514 -179.7414 -0.1215 -0.1653 -179.033 -179.7838 1.3485 -0.1719 179.8038 178.6962 -1.3281 -29.9908 89.4531 -151.0876 151.1837 -89.3724 30.0869 0.7883 179.9502 -179.1875 -0.0256 -57.1364 122.7898 -177.0377 2.8885 67.6646 -112.4092 -177.2093 2.7174 -59.5008 -179.175 61.5112 0.5605 -179.7067 -179.1593 0.5734 179.8324 0.1992 -0.5075 179.8593 179.4424 -0.4102 -0.2273 179.9201 -0.17 -179.9581 179.6826 -0.1054 0.2296 -179.7149 -179.9825 0.073 0.1128 179.7452 -179.9425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0547764538 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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7.581634 5.361225 3.368797 4.080306 4.953503 5.243434 4.693178 3.763898 3.803808 5.310260 5.719407 4.340535 2.448232 3.270753 3.041951 3.859712 1.210916 0.000000 3.551262 4.626150 4.941954 6.276468 7.157114 6.951191 5.767719 7.859464 6.788773 4.426810 3.594426 4.754255 5.412866 5.162385 4.098435 3.177336 2.612557 4.309026 6.402487 5.403700 2.359031 2.330682 3.310149 4.271807 1.336348 2.257760 0.000000 4.767941 5.972618 6.315924 7.670335 8.566085 8.322772 7.089122 9.210332 8.155101 5.742362 4.548874 5.482085 5.897006 5.513557 4.569824 4.021262 3.614254 4.619780 6.801028 6.159225 3.711142 3.776189 4.567692 5.431135 2.358075 2.673632 1.447515 0.000000 5.248306 6.511201 6.985245 8.318998 9.112500 8.760279 7.500914 9.579056 8.865002 6.516404 5.235822 6.115567 6.630715 6.394508 5.545996 4.920759 4.550704 5.672791 7.474594 6.656849 4.083864 4.311300 4.637731 5.324854 2.651010 2.643446 2.092432 1.092059 0.000000 5.491055 6.541453 6.673845 7.982235 8.996412 8.905717 7.750024 9.846273 8.335258 5.962175 5.211395 6.210153 6.513015 5.924895 4.852230 4.436916 3.859565 4.658391 7.452965 6.981960 4.383003 4.192863 5.248420 6.094607 3.231028 3.727694 2.027978 1.088748 1.796469 0.000000 4.786403 6.095121 6.512142 7.903119 8.778152 8.479015 7.195906 9.353782 8.423016 5.952170 4.266298 4.972636 5.199146 4.792270 4.035319 3.741377 3.609811 4.131466 6.028261 5.681115 4.052996 4.238698 5.078962 6.020623 2.657924 2.695515 2.086610 1.092507 1.787626 1.795903 0.000000 1.535295 2.375869 3.745851 4.714347 4.698680 3.709688 2.341581 4.232062 5.743564 4.295024 2.580035 2.922523 4.310683 5.211873 5.007434 3.878981 4.263057 5.971193 4.902028 2.525020 2.587201 3.476772 2.849016 3.512873 3.369774 3.388129 4.580831 5.646054 5.900814 6.523262 5.597974 0.000000 2.417991 2.332988 3.654277 4.229028 3.822647 2.602899 1.466005 2.914752 5.313485 4.492319 3.548767 3.787045 5.144271 6.110581 5.947488 4.822246 5.156762 6.907289 5.635263 3.231611 3.510232 4.203231 3.437956 3.811282 4.598383 4.731218 5.743664 6.920626 7.181063 7.739268 6.940980 1.408769 0.000000 3.744833 3.698436 4.965243 5.345427 4.654725 3.278164 2.594901 3.106151 6.425786 5.857404 4.782289 4.764611 6.060957 7.176797 7.173159 6.118752 6.512357 8.174244 6.360010 3.972964 4.733654 5.506846 4.418136 4.512229 5.682842 5.602809 6.913076 8.006821 8.145916 8.892349 7.997773 2.438750 1.395679 0.000000 4.309322 4.692570 6.046201 6.600751 6.014339 4.655116 3.817843 4.494044 7.686848 6.827418 5.199749 5.006910 6.237541 7.434452 7.551826 6.575417 7.045885 8.582361 6.417466 4.107563 5.169195 6.105304 4.836932 4.889309 5.784851 5.410849 7.098551 8.004215 8.009283 8.981665 7.915243 2.789590 2.403122 1.396868 0.000000 3.883188 4.711502 6.100050 6.918376 6.600618 5.346715 4.226473 5.433587 7.987277 6.698780 4.592971 4.386485 5.567210 6.714305 6.836709 5.919584 6.423129 7.850133 5.780008 3.572515 4.596563 5.633505 4.442330 4.665295 4.872062 4.293692 6.202202 6.939673 6.893811 7.965598 6.775530 2.404535 2.778164 2.427546 1.399554 0.000000 2.646785 3.750664 5.099610 6.105230 6.051944 4.973668 3.660123 5.338798 7.129548 5.552542 3.304148 3.314952 4.563474 5.568165 5.544357 4.576198 5.051317 6.525903 4.982497 2.745838 3.337051 4.377550 3.483228 4.004250 3.560269 3.086038 4.872509 5.658072 5.727798 6.658188 5.494800 1.391551 2.428140 2.824845 2.434441 1.400430 0.000000 2.925249 4.296659 5.547522 6.697830 6.827014 5.860228 4.493426 6.322075 7.664462 5.809594 3.253470 3.278823 4.357210 5.235420 5.202084 4.344268 4.826315 6.129051 4.805830 2.937113 3.324591 4.373304 3.678408 4.312614 3.064573 2.318179 4.331650 4.893996 4.917485 5.937810 4.635830 2.152739 3.412299 3.907374 3.416806 2.163139 1.082533 0.000000 4.787596 5.742088 7.125185 7.987708 7.686879 6.427019 5.311286 6.474678 9.051263 7.666356 5.353187 5.037900 6.082163 7.235648 7.446097 6.626099 7.159349 8.446172 6.186375 4.228400 5.368809 6.441906 5.203499 5.370213 5.386777 4.599390 6.700333 7.250015 7.088504 8.315941 7.022498 3.388488 3.864520 3.408362 2.155905 1.086375 2.153582 2.486784 0.000000 4.578167 4.214397 5.325302 5.426787 4.487732 3.098251 2.899562 2.575590 6.468293 6.314187 5.629759 5.606164 6.860600 7.974928 7.977021 6.928576 7.289193 8.963548 7.118272 4.814816 5.566547 6.233608 5.159017 5.127073 6.639771 6.637216 7.828327 8.983155 9.138455 9.832423 9.010665 3.425470 2.161731 1.086481 2.162835 3.414781 3.911320 4.993852 4.308289 0.000000 5.891982 6.543288 6.651927 7.675077 8.483175 8.402659 7.475950 9.218272 8.021468 6.186786 4.357198 3.824537 2.536865 1.510058 2.536216 3.823589 4.666802 2.742045 2.741092 4.679095 6.652966 6.693020 8.069608 9.204148 6.378063 6.539114 6.372566 6.502031 7.402737 6.785732 5.676635 6.680387 7.550168 8.557875 8.765640 8.027473 6.949339 6.557709 8.461503 9.328912 0.000000 6.383141 7.138996 7.408684 8.436317 9.129814 8.915412 7.947027 9.652845 8.863292 7.042122 4.869096 4.078416 2.704075 2.165273 3.399994 4.571109 5.492748 3.727765 2.503368 4.758225 7.216613 7.395182 8.582831 9.688076 6.849964 6.825520 6.967291 6.995179 7.803480 7.374457 6.076054 6.958767 7.847643 8.724489 8.786775 8.001283 7.041378 6.609098 8.319580 9.514238 1.095036 0.000000 6.345926 6.762425 6.717462 7.585544 8.391228 8.432045 7.656485 9.236938 7.833618 6.266064 4.850596 4.314603 3.061390 2.161086 3.060184 4.311636 5.111784 3.171626 3.171828 5.126998 7.212003 7.161020 8.621324 9.750853 7.125695 7.387951 7.110349 7.363757 8.307620 7.588543 6.610652 7.171946 7.882958 8.894049 9.226340 8.624527 7.583170 7.314513 9.133004 9.570873 1.098055 1.765961 0.000000 6.386434 7.100655 7.118844 8.194926 9.119571 9.109948 8.152188 9.982774 8.467975 6.513457 4.870250 4.571568 3.400507 2.165603 2.704135 4.079330 4.744873 2.505476 3.726421 5.502226 6.918241 6.868911 8.366410 9.517894 6.484191 6.687200 6.266575 6.214983 7.147839 6.354666 5.379837 7.296402 8.257904 9.329028 9.520592 8.700015 7.545041 7.047120 9.104269 10.139305 1.095052 1.774900 1.765961 0.000000 5.391772 3.868031 3.412253 2.155648 1.086394 2.153429 3.390658 2.487799 2.478273 4.306780 6.180063 6.729340 7.682768 8.139158 7.674140 6.713561 6.647828 8.264617 8.280440 6.661704 6.129955 5.898367 6.123113 6.363006 7.638943 8.384295 8.187296 9.605035 10.152733 9.998028 9.838620 5.721882 4.738270 5.392262 6.783057 7.497464 7.049890 7.864845 8.579142 5.036745 9.353720 10.008127 9.175305 10.003966 0.000000 5.394708 5.714480 7.043316 7.496484 6.781535 5.390359 4.731593 5.040137 8.578101 7.864628 6.259510 5.975486 7.142403 8.390828 8.583132 7.643211 8.130782 9.625461 7.214639 5.016199 6.222804 7.162479 5.792604 5.711485 6.800002 6.352230 8.124190 8.985001 8.926379 9.982149 8.886171 3.876059 3.390193 2.153420 1.086524 2.156472 3.414801 4.309648 2.478488 2.489191 9.672614 9.621853 10.121644 10.458222 7.452049 0.000000 0.2433126 0.1748476 0.1569117 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= 3.32D-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 -1.29051306e+00 2.03654247e+00 3.41432926e-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 -0.000436537 -0.001212893 -0.001151754 -0.001170935 -0.000340028 0.001570221 0.001913649 0.003966663 0.000256683 0.002785681 -0.003952628 -0.006321534 -0.001252827 -0.001587814 0.000730614 -0.000984710 0.006280724 0.005802127 0.004113679 0.002142145 -0.004076707 0.000675619 -0.001379743 -0.001951481 -0.000671327 0.001533792 0.001891987 0.001092012 0.001573247 -0.000278053 0.001532975 -0.001438021 0.001185049 -0.000273034 0.000737005 -0.000043915 -0.000137318 0.000075920 0.000357504 0.000161254 0.000156733 0.000114678 -0.000265832 0.000217432 -0.000187325 -0.000297736 0.000423794 -0.001003115 -0.000089977 -0.000006227 0.000236367 -0.000064932 0.000259029 0.000076514 -0.000141236 0.000124301 -0.000186323 0.000516220 -0.000212239 0.000370951 -0.000333139 0.001298815 -0.000605294 0.000156301 -0.000087523 0.000107401 -0.000926317 0.000586656 -0.000719782 0.000570400 -0.000288872 0.000452791 -0.001086475 -0.003072591 -0.000353424 0.001046159 0.001357320 0.000436442 0.001018647 0.001911031 0.000893343 -0.000566571 -0.000586148 0.000129200 0.000109730 0.000106613 -0.000073466 0.000069690 0.000127507 0.000017657 0.000061982 0.000107368 -0.000049367 0.000632783 -0.000271441 -0.001232139 -0.002409844 0.002243054 0.004887899 0.005041018 0.006330122 -0.002891524 0.000118389 -0.001892631 -0.001539501 -0.005186669 -0.003272195 0.005315315 0.001304996 0.004135559 0.000933840 -0.000349917 0.000989254 0.000848734 0.001609132 0.001456780 -0.001386832 -0.001613680 -0.001367099 0.001345459 -0.000095338 -0.000104476 0.000096966 -0.000021117 0.000093574 -0.000083972 -0.000122649 0.000167633 -0.000052265 -0.000032940 0.000155595 -0.000030182 -0.007881951 -0.008536553 0.005155801 0.001882695 -0.008948544 -0.008995584 0.008995584 0.002406708 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.26389246474 -1131.26389698475 -0.000004520010 -1131.26389702200 -0.000000037251 -1131.26389704804 -0.000000026043 -1131.26389705347 -0.000000005428 -1131.26389705366 -0.000000000183 -1131.26389705375 -0.000000000093 -1131.26389705 7 1.120535040829e+03 -7.417409004958e+03 2.770298013395e+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) PT35331.900S 2024-05-23T10:13:43.000 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 -0.154186 0.100518 -0.206801 -0.140446 -0.150781 -0.196835 0.078423 0.156496 0.152484 0.149943 0.154638 -0.189100 -0.197307 0.173493 -0.199817 -0.201718 0.154131 0.143411 0.142615 0.152554 -0.269484 0.236697 0.386046 -0.516973 0.661723 -0.484578 -0.441892 -0.235125 0.188389 0.191415 0.187972 0.046670 0.084483 -0.202358 -0.147803 -0.143964 -0.195262 0.169178 0.149446 0.154763 -0.533837 0.166003 0.173320 0.165667 0.144763 0.143024 0.00000 -10.24735 -10.24632 -10.24310 -10.20863 -10.20344 -10.20156 -10.20098 -10.20088 -10.20034 -10.19858 -10.19683 -10.19638 -10.19590 -10.19539 -10.19520 -10.19464 -10.19318 -10.19225 -10.19200 -10.19134 -10.19019 -10.18243 -1.12612 -1.03850 -0.92317 -0.90201 -0.86270 -0.84943 -0.83547 -0.79412 -0.78056 -0.76249 -0.75127 -0.74503 -0.73264 -0.71947 -0.70302 -0.66499 -0.63636 -0.61502 -0.60042 -0.59354 -0.58870 -0.58028 -0.57155 -0.54373 -0.52631 -0.52083 -0.50573 -0.49636 -0.49273 -0.48235 -0.47113 -0.46505 -0.45778 -0.45574 -0.44326 -0.43987 -0.43583 -0.42764 -0.42319 -0.42082 -0.41852 -0.41225 -0.40582 -0.40040 -0.38492 -0.38425 -0.37665 -0.37492 -0.36737 -0.36384 -0.35927 -0.35322 -0.34814 -0.34728 -0.34316 -0.33749 -0.33383 -0.32862 -0.32085 -0.29559 -0.28803 -0.26022 -0.25629 -0.25257 -0.23977 -0.22202 -0.04099 -0.03318 -0.02040 -0.01027 -0.00252 0.00351 0.02593 0.03388 0.03912 0.08594 0.10274 0.10302 0.10733 0.11476 0.11925 0.12893 0.13114 0.13422 0.14070 0.14497 0.14941 0.15897 0.16309 0.16494 0.17009 0.17487 0.17972 0.18497 0.19028 0.19657 0.20141 0.20803 0.21549 0.22252 0.23045 0.23714 0.24717 0.25229 0.25572 0.26183 0.27691 0.29203 0.29798 0.30957 0.31542 0.32531 0.33226 0.34504 0.35850 0.36270 0.37184 0.37821 0.39205 0.39496 0.40564 0.46493 0.47470 0.47924 0.48802 0.49408 0.49452 0.50425 0.50860 0.51488 0.52063 0.52798 0.53751 0.54028 0.54733 0.54887 0.55331 0.56039 0.56433 0.56674 0.57096 0.57810 0.57899 0.58110 0.59286 0.59575 0.59634 0.59734 0.60173 0.60419 0.60509 0.61080 0.61444 0.61877 0.62222 0.62636 0.63066 0.63803 0.63952 0.64795 0.65281 0.66177 0.68282 0.69204 0.70664 0.71277 0.71873 0.72416 0.73694 0.74492 0.74777 0.75560 0.75908 0.77016 0.77534 0.78911 0.79978 0.80554 0.81014 0.81797 0.83139 0.83685 0.83904 0.84330 0.84836 0.85102 0.85630 0.86090 0.86493 0.87521 0.87791 0.88517 0.89187 0.89561 0.89825 0.90398 0.91154 0.92062 0.92496 0.93039 0.93766 0.94660 0.95651 0.96039 0.96400 0.97078 0.97920 0.98722 0.99035 1.00300 1.00336 1.01322 1.03343 1.03672 1.05622 1.05850 1.07250 1.08399 1.10078 1.10951 1.12290 1.12719 1.14421 1.15293 1.16083 1.16707 1.17336 1.18894 1.19145 1.20802 1.22070 1.23148 1.25640 1.26566 1.27400 1.28465 1.28670 1.31221 1.32444 1.34278 1.37868 1.39440 1.39633 1.40840 1.41265 1.42797 1.43173 1.43568 1.44476 1.45128 1.46649 1.46983 1.47505 1.47945 1.48474 1.49046 1.49497 1.49979 1.50890 1.51164 1.52474 1.54202 1.55029 1.56424 1.57588 1.58756 1.62576 1.64575 1.66418 1.67102 1.67524 1.71678 1.73455 1.74677 1.75520 1.77362 1.77612 1.78388 1.79248 1.80013 1.80832 1.82180 1.82992 1.84330 1.84467 1.85404 1.86947 1.87157 1.88806 1.89762 1.90432 1.92166 1.92311 1.92457 1.93257 1.94988 1.95644 1.96488 1.96929 1.98379 1.98878 1.99992 2.00841 2.01358 2.01943 2.03262 2.03585 2.05168 2.07161 2.07820 2.09492 2.09973 2.10556 2.11872 2.12508 2.12665 2.14415 2.14521 2.16529 2.17923 2.19037 2.19827 2.20307 2.21294 2.22403 2.23374 2.24992 2.26791 2.27860 2.27965 2.28252 2.29272 2.29983 2.31138 2.31797 2.32186 2.32504 2.34438 2.35647 2.36850 2.38056 2.39026 2.42713 2.44436 2.47294 2.48907 2.49804 2.51696 2.55265 2.57144 2.59841 2.61696 2.62123 2.62629 2.63583 2.64855 2.65857 2.66262 2.68621 2.69410 2.69622 2.71607 2.73291 2.73680 2.75760 2.78224 2.78498 2.80150 2.81234 2.82465 2.82583 2.85088 2.85702 2.87192 2.89082 2.92818 2.94987 2.96412 3.00698 3.02081 3.04891 3.07330 3.11852 3.14365 3.28823 3.32212 3.35073 3.40912 3.50687 4.00350 4.06120 4.08756 4.09184 4.09650 4.10623 4.11956 4.14146 4.14864 4.19011 4.20131 4.24233 4.24429 4.27927 4.30873 4.35137 4.35538 4.39033 4.41719 4.45455 4.48858 4.52043 4.59931 4.73164 4.79215 4.82989 4.90838 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 -0.156190 0.097913 -0.203152 -0.146831 -0.147483 -0.202114 0.083214 0.154209 0.150610 0.151267 0.150753 -0.189175 -0.197381 0.174038 -0.199621 -0.198249 0.153754 0.143606 0.142642 0.152757 -0.266122 0.236351 0.385543 -0.517148 0.662575 -0.487150 -0.441347 -0.234428 0.187715 0.190743 0.187198 0.043556 0.089846 -0.207628 -0.144631 -0.150056 -0.190709 0.168756 0.147916 0.152708 -0.534015 0.166186 0.173598 0.165786 0.150791 0.149397 0.00000 -1.39484341e+00 2.08479924e+00 3.00842339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5453 5.2990 0.7647 6.4214 -157.7378 -134.6529 -142.2477 16.4052 -2.3222 11.5719 -12.8584 10.2265 2.6318 16.4052 -2.3222 11.5719 -0.5085 79.1852 -4.6620 -34.7090 65.5122 10.2555 -6.7398 11.3028 -12.6098 49.8647 -3282.8216 -5052.9933 -2363.8184 231.5291 25.7386 236.6562 169.2405 -60.3832 71.4752 -1339.2263 -889.2536 -1252.6781 43.3112 11.7707 29.0354 0 -1131.2638971 5.331E-9 5.801E-6 -9.5598732,7.6031876,1.9566856,12.1968659,-1.7264959,8.6034059 C01 [X(C24H19N1O2)] -1.3948434 2.0847992 0.3008423 -0.000017016 0.000013552 -0.000018218 0.000002473 -0.000007484 0.000002909 0.000005899 -0.000002642 0.000004139 0.000000459 -0.000004914 0.000006284 0.000004203 -0.000003629 -0.000002507 -0.000005101 -0.000004689 0.000010921 0.000006229 -0.000003487 -0.000006282 0.000005177 -0.000000531 0.000000162 0.000005371 -0.000001474 0.000000674 0.000000891 -0.000002038 -0.000002119 0.000009131 -0.000004104 0.000024098 -0.000011994 0.000011572 -0.000014266 0.000000902 -0.000013893 -0.000001064 -0.000002575 0.000005089 0.000014664 -0.000009221 0.000005198 -0.000009080 0.000007210 -0.000005528 -0.000002802 0.000001407 0.000002444 -0.000000760 -0.000001218 -0.000001223 0.000001856 -0.000004695 -0.000000058 0.000002501 -0.000000694 0.000000160 0.000002635 -0.000002704 -0.000002413 0.000001093 0.000004179 -0.000003710 -0.000004338 0.000006385 -0.000003641 -0.000000779 0.000004082 0.000004291 -0.000002780 -0.000000880 -0.000005416 -0.000000715 -0.000001138 0.000007370 0.000003124 0.000001764 0.000009037 -0.000004500 -0.000002617 0.000005879 -0.000004785 -0.000000681 0.000002323 -0.000003372 0.000000126 0.000001950 -0.000002772 -0.000001204 0.000002030 -0.000001631 0.000011349 0.000002679 0.000009087 -0.000004592 -0.000001404 0.000002007 0.000005031 -0.000003481 -0.000008956 -0.000001562 -0.000000610 -0.000000465 0.000001033 -0.000002342 -0.000007624 -0.000001940 -0.000000789 0.000003069 -0.000003839 -0.000000977 -0.000005952 -0.000003392 0.000003995 -0.000000919 0.000001585 0.000001215 0.000002525 -0.000003465 -0.000002624 0.000001635 -0.000005878 -0.000001509 0.000002743 -0.000004058 -0.000002729 0.000003948 -0.000004590 -0.000001081 0.000002350 0.000011287 0.000002620 -0.000000718 -0.000001118 0.000007015 0.000004981 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:.0711,-.2683,.1976;-.9156,-1.1521,.9799;-1.5928,-.8618,2.158;-2.4488,-1.8285,2.7002;-2.6207,-3.0639,2.0641;-1.9428,-3.3544,.8769;-1.0881,-2.3907,.3385;-2.0793,-4.3127,.3833;-2.9859,-1.615,3.6198;-1.4755,.1002,2.6494;-.5915,1.0595,-.1999;-1.1852,1.2177,-1.4595;-1.8431,2.3987,-1.8015;-1.9378,3.4681,-.9022;-1.3494,3.3073,.358;-.6962,2.1256,.7078;-.259,2.0598,1.6981;-1.3999,4.1174,1.0817;-2.2857,2.4903,-2.7907;-1.1305,.4149,-2.1863;1.3277,-.0091,1.1309;.9689,.2616,2.1269;2.1311,-1.2246,1.2868;2.7694,-2.1844,1.4197;2.2352,1.1374,.6459;2.7659,1.1973,-.4409;2.3518,2.063,1.6028;3.131,3.2321,1.2545;4.1486,2.9404,.9865;3.1275,3.856,2.1468;2.661,3.7509,.4157;.4158,-1.1813,-.9876;-.2655,-2.4092,-.8748;-.1045,-3.4074,-1.8369;.7432,-3.166,-2.9205;1.4143,-1.9434,-3.038;1.254,-.9419,-2.0723;1.7773,.0014,-2.1632;2.0673,-1.7664,-3.888;-.6307,-4.3537,-1.7459;-2.6696,4.7372,-1.2683;-2.6215,4.9307,-2.3451;-3.7313,4.67,-.9964;-2.2543,5.6046,-.7447;-3.2894,-3.803,2.4963;.8797,-3.9318,-3.679; Gaussian 09 GINC-KIMIK2187 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:.0711,-.2683,.1976;-.9156,-1.1521,.9799;-1.5928,-.8618,2.158;-2.4488,-1.8285,2.7002;-2.6207,-3.0639,2.0641;-1.9428,-3.3544,.8769;-1.0881,-2.3907,.3385;-2.0793,-4.3127,.3833;-2.9859,-1.615,3.6198;-1.4755,.1002,2.6494;-.5915,1.0595,-.1999;-1.1852,1.2177,-1.4595;-1.8431,2.3987,-1.8015;-1.9378,3.4681,-.9022;-1.3494,3.3073,.358;-.6962,2.1256,.7078;-.259,2.0598,1.6981;-1.3999,4.1174,1.0817;-2.2857,2.4903,-2.7907;-1.1305,.4149,-2.1863;1.3277,-.0091,1.1309;.9689,.2616,2.1269;2.1311,-1.2246,1.2868;2.7694,-2.1844,1.4197;2.2352,1.1374,.6459;2.7659,1.1973,-.4409;2.3518,2.063,1.6028;3.131,3.2321,1.2545;4.1486,2.9404,.9865;3.1275,3.856,2.1468;2.661,3.7509,.4157;.4158,-1.1813,-.9876;-.2655,-2.4092,-.8748;-.1045,-3.4074,-1.8369;.7432,-3.166,-2.9205;1.4143,-1.9434,-3.038;1.254,-.9419,-2.0723;1.7773,.0014,-2.1632;2.0673,-1.7664,-3.888;-.6307,-4.3537,-1.7459;-2.6696,4.7372,-1.2683;-2.6215,4.9307,-2.3451;-3.7313,4.67,-.9964;-2.2543,5.6046,-.7447;-3.2894,-3.803,2.4963;.8797,-3.9318,-3.679; 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-11557.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 1.5384 1.5363 1.5866 1.5353 1.3895 1.4054 1.4004 1.0866 1.4002 1.0862 1.3976 1.0864 1.3961 1.0865 1.466 1.4014 1.404 1.3945 1.0843 1.4004 1.0876 1.4001 1.5101 1.3948 1.0874 1.0846 1.0928 1.4653 1.5405 1.1603 1.2109 1.3363 1.4475 1.0921 1.0887 1.0925 1.4088 1.3916 1.3957 1.3969 1.0865 1.3996 1.0865 1.4004 1.0864 1.0825 1.095 1.0981 1.0951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 44 110.5788 107.6233 101.2418 110.6443 114.2727 111.9252 128.5879 110.6666 120.7455 118.814 121.0506 120.1311 120.5425 119.6285 119.8285 120.648 119.674 119.6778 118.7507 120.5485 120.7008 120.4988 108.6618 130.8382 120.85 121.4078 117.6319 121.0512 119.8347 119.1131 121.411 119.0971 119.4908 117.5094 121.2558 121.2249 121.3207 119.6019 119.0774 121.0688 120.9478 117.978 108.4521 111.1786 113.7665 106.7707 107.2158 109.1439 125.27 109.9672 124.7628 115.7274 110.175 105.3057 109.6786 110.9265 109.8295 110.8398 110.3588 129.3965 120.244 109.065 130.1105 120.8238 118.7564 120.6202 120.6233 120.4748 119.7326 119.7922 120.7891 119.7507 119.4602 118.9093 120.4312 120.6585 111.4435 110.9233 111.4691 107.2665 108.2748 107.2653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.08 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.4967 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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-179.6744 -177.241 3.622 -1.0282 179.8348 -0.106 179.514 -179.7414 -0.1215 -0.1653 -179.033 -179.7838 1.3485 -0.1719 179.8038 178.6962 -1.3281 -29.9908 89.4531 -151.0876 151.1837 -89.3724 30.0869 0.7883 179.9502 -179.1875 -0.0256 -57.1364 122.7898 -177.0377 2.8885 67.6646 -112.4092 -177.2093 2.7174 -59.5008 -179.175 61.5112 0.5605 -179.7067 -179.1593 0.5734 179.8324 0.1992 -0.5075 179.8593 179.4424 -0.4102 -0.2273 179.9201 -0.17 -179.9581 179.6826 -0.1054 0.2296 -179.7149 -179.9825 0.073 0.1128 179.7452 -179.9425 -0.3102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00074 0.00282 0.00335 0.00685 0.00997 0.01128 0.01361 0.01501 0.01582 0.01654 0.01710 0.01723 0.01759 0.01795 0.01863 0.01990 0.02053 0.02085 0.02181 0.02193 0.02264 0.02393 0.02441 0.02495 0.02507 0.02520 0.02669 0.02677 0.02776 0.02791 0.02805 0.02840 0.04551 0.04835 0.05020 0.05723 0.05855 0.06073 0.06358 0.07469 0.08492 0.08531 0.08691 0.08844 0.09298 0.11112 0.11235 0.11576 0.11839 0.11995 0.12221 0.12453 0.12488 0.12506 0.12547 0.12627 0.12691 0.13006 0.13299 0.14381 0.14521 0.14896 0.14942 0.16662 0.17717 0.18230 0.18655 0.18913 0.18988 0.19093 0.19228 0.19364 0.19419 0.19466 0.19719 0.20069 0.20437 0.21566 0.21684 0.22812 0.23235 0.24360 0.24999 0.27580 0.28599 0.29255 0.29860 0.31586 0.31915 0.32597 0.32799 0.33001 0.33353 0.34016 0.34390 0.34640 0.34713 0.34893 0.35077 0.35518 0.35725 0.35901 0.35952 0.35980 0.36050 0.36150 0.36215 0.36271 0.36325 0.36760 0.36931 0.37122 0.37980 0.39554 0.40971 0.41649 0.42026 0.43076 0.43834 0.45151 0.45796 0.46863 0.46929 0.47096 0.47382 0.47762 0.50632 0.50746 0.50933 0.87951 1.26940 Angle between quadratic step and forces= 77.31 degrees. 1 2 0.00037445 0.00000011 0.00000009 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 2.90718 2.90320 2.99827 2.90129 2.62575 2.65581 2.64645 2.05336 2.64592 2.05259 2.64117 2.05299 2.63827 2.05321 2.77035 2.64835 2.65325 2.63527 2.04896 2.64631 2.05522 2.64572 2.85360 2.63581 2.05497 2.04951 2.06500 2.76910 2.91116 2.19261 2.28830 2.52533 2.73541 2.06369 2.05744 2.06454 2.66219 2.62965 2.63745 2.63970 2.05315 2.64477 2.05323 2.64643 2.05295 2.04569 2.06932 2.07502 2.06935 1.92996 1.87838 1.76700 1.93111 1.99444 1.95346 2.24428 1.93150 2.10741 2.07369 2.11273 2.09668 2.10386 2.08791 2.09140 2.10571 2.08871 2.08877 2.07259 2.10397 2.10663 2.10310 1.89651 2.28356 2.10923 2.11897 2.05306 2.11274 2.09151 2.07892 2.11902 2.07864 2.08551 2.05093 2.11631 2.11577 2.11745 2.08745 2.07829 2.11305 2.11094 2.05910 1.89285 1.94043 1.98560 1.86350 1.87127 1.90492 2.18637 1.91929 2.17752 2.01982 1.92292 1.83793 1.91425 1.93603 1.91689 1.93452 1.92612 2.25839 2.09865 1.90354 2.27086 2.10877 2.07269 2.10522 2.10527 2.10268 2.08973 2.09077 2.10817 2.09004 2.08497 2.07536 2.10192 2.10589 1.94506 1.93598 1.94550 1.87215 1.88975 1.87213 3.14299 3.15026 -1.00778 2.13267 1.10334 -2.03940 -3.12814 0.01231 -1.65787 1.41551 2.54582 -0.66399 0.32198 -2.88783 -0.80344 1.24028 -2.88387 1.30696 -2.93251 -0.77347 -2.73006 -0.68634 1.47269 -0.01321 3.12292 -2.08780 1.04832 1.98306 -1.16400 -3.13873 0.01614 0.00412 -3.12420 3.14027 -0.00733 -0.00237 3.13322 -0.00255 -3.13987 3.12589 -0.01142 -0.00080 -3.14006 3.13651 -0.00275 0.00257 -3.13897 -3.14136 0.00028 -0.00101 -3.13509 3.14053 0.00646 -0.00153 -3.13789 3.13322 -0.00313 3.08797 -0.06003 0.01209 -3.13591 -3.09344 0.06322 -0.01795 3.13871 -0.00185 3.13311 -3.13708 -0.00212 -0.00289 -3.12472 -3.13782 0.02354 -0.00300 3.13817 3.11884 -0.02318 -0.52344 1.56125 -2.63698 2.63865 -1.55984 0.52512 0.01376 3.14072 -3.12741 -0.00045 -0.99722 2.14309 -3.08989 0.05041 1.18097 -1.96191 -3.09289 0.04743 -1.03849 -3.12719 1.07357 0.00978 -3.13647 -3.12692 0.01001 3.13867 0.00348 -0.00886 3.13914 3.13186 -0.00716 -0.00397 3.14020 -0.00297 -3.14086 3.13605 -0.00184 0.00401 -3.13662 -3.14129 0.00127 0.00197 3.13715 -3.14059 -0.00541 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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0.00014 0.00018 0.00026 0.00026 0.00030 0.00030 0.00036 0.00036 -0.00011 -0.00010 -0.00016 -0.00003 -0.00003 -0.00008 0.00001 0.00002 -0.00003 -0.00017 -0.00022 -0.00033 -0.00037 -0.00033 -0.00038 0.00006 0.00014 0.00001 0.00009 -0.00007 -0.00013 -0.00003 -0.00009 0.00001 0.00004 -0.00007 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00010 0.00000 0.00008 0.00001 0.00006 -0.00006 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00066 0.00068 0.00066 0.00064 0.00066 0.00064 -0.00001 -0.00001 0.00000 0.00000 -0.00041 -0.00042 -0.00043 -0.00044 -0.00042 -0.00043 0.00005 0.00003 0.00006 0.00007 0.00006 0.00011 0.00007 0.00015 0.00011 -0.00002 -0.00009 -0.00007 -0.00013 -0.00012 -0.00009 -0.00006 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00007 0.00003 0.00005 -0.00001 0.00006 -0.00003 0.00003 0.00002 -0.00005 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00009 -0.00001 0.00002 0.00009 -0.00011 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 0.00008 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00005 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00006 0.00004 0.00028 0.00032 0.00031 0.00035 0.00014 0.00018 0.00026 0.00026 0.00030 0.00030 0.00036 0.00036 -0.00011 -0.00010 -0.00016 -0.00003 -0.00003 -0.00008 0.00001 0.00002 -0.00003 -0.00017 -0.00022 -0.00033 -0.00037 -0.00033 -0.00038 0.00006 0.00014 0.00001 0.00009 -0.00007 -0.00013 -0.00003 -0.00009 0.00001 0.00004 -0.00007 -0.00004 -0.00002 -0.00002 -0.00005 -0.00005 0.00001 0.00002 0.00001 0.00002 0.00002 0.00010 0.00000 0.00008 0.00001 0.00006 -0.00006 -0.00001 -0.00003 -0.00003 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00066 0.00068 0.00066 0.00064 0.00066 0.00064 -0.00001 -0.00001 0.00000 0.00000 -0.00041 -0.00042 -0.00043 -0.00044 -0.00042 -0.00043 0.00005 0.00003 0.00006 0.00007 0.00006 0.00011 0.00007 0.00015 0.00011 -0.00002 -0.00009 -0.00007 -0.00013 -0.00012 -0.00009 -0.00006 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00007 0.00003 0.00005 -0.00001 0.00006 -0.00003 0.00003 2.90720 2.90315 2.99836 2.90128 2.62575 2.65581 2.64645 2.05336 2.64592 2.05258 2.64116 2.05296 2.63828 2.05321 2.77034 2.64840 2.65323 2.63524 2.04896 2.64633 2.05522 2.64569 2.85359 2.63584 2.05497 2.04950 2.06499 2.76911 2.91117 2.19261 2.28830 2.52535 2.73541 2.06369 2.05744 2.06454 2.66221 2.62965 2.63746 2.63969 2.05315 2.64477 2.05321 2.64643 2.05294 2.04569 2.06931 2.07502 2.06935 1.93007 1.87829 1.76699 1.93113 1.99452 1.95335 2.24425 1.93151 2.10742 2.07369 2.11270 2.09671 2.10385 2.08791 2.09142 2.10573 2.08870 2.08876 2.07259 2.10398 2.10661 2.10308 1.89650 2.28358 2.10918 2.11905 2.05304 2.11276 2.09148 2.07893 2.11902 2.07865 2.08550 2.05092 2.11632 2.11577 2.11746 2.08745 2.07827 2.11305 2.11096 2.05908 1.89284 1.94046 1.98558 1.86349 1.87132 1.90487 2.18634 1.91935 2.17749 2.01982 1.92291 1.83793 1.91426 1.93603 1.91689 1.93452 1.92613 2.25841 2.09864 1.90355 2.27085 2.10878 2.07269 2.10519 2.10530 2.10269 2.08972 2.09077 2.10816 2.09007 2.08496 2.07538 2.10195 2.10584 1.94506 1.93597 1.94550 1.87217 1.88975 1.87212 3.14305 3.15030 -1.00749 2.13299 1.10365 -2.03905 -3.12799 0.01249 -1.65761 1.41577 2.54612 -0.66369 0.32233 -2.88747 -0.80355 1.24017 -2.88403 1.30692 -2.93254 -0.77355 -2.73005 -0.68632 1.47266 -0.01338 3.12270 -2.08813 1.04795 1.98273 -1.16437 -3.13867 0.01628 0.00413 -3.12411 3.14020 -0.00745 -0.00240 3.13313 -0.00254 -3.13983 3.12582 -0.01146 -0.00082 -3.14008 3.13646 -0.00280 0.00258 -3.13895 -3.14135 0.00031 -0.00099 -3.13499 3.14053 0.00654 -0.00152 -3.13783 3.13316 -0.00314 3.08794 -0.06005 0.01205 -3.13594 -3.09341 0.06325 -0.01791 3.13874 -0.00183 3.13313 -3.13707 -0.00211 -0.00288 -3.12472 -3.13781 0.02353 -0.00301 3.13814 3.11884 -0.02319 -0.52278 1.56193 -2.63632 2.63929 -1.55918 0.52575 0.01375 3.14072 -3.12741 -0.00044 -0.99763 2.14267 -3.09032 0.04997 1.18055 -1.96234 -3.09284 0.04746 -1.03843 -3.12713 1.07363 0.00989 -3.13641 -3.12677 0.01011 3.13864 0.00339 -0.00893 3.13900 3.13175 -0.00725 -0.00403 3.14016 -0.00298 -3.14085 3.13601 -0.00185 0.00406 -3.13654 -3.14126 0.00132 0.00196 3.13720 -3.14062 -0.00538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001738 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236265e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 1.5384 1.5363 1.5866 1.5353 1.3895 1.4054 1.4004 1.0866 1.4002 1.0862 1.3976 1.0864 1.3961 1.0865 1.466 1.4014 1.404 1.3945 1.0843 1.4004 1.0876 1.4001 1.5101 1.3948 1.0874 1.0846 1.0928 1.4653 1.5405 1.1603 1.2109 1.3363 1.4475 1.0921 1.0887 1.0925 1.4088 1.3916 1.3957 1.3969 1.0865 1.3996 1.0865 1.4004 1.0864 1.0825 1.095 1.0981 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 110.5788 107.6233 101.2418 110.6443 114.2727 111.9252 128.5879 110.6666 120.7455 118.814 121.0506 120.1311 120.5425 119.6285 119.8285 120.648 119.674 119.6778 118.7507 120.5485 120.7008 120.4988 108.6618 130.8382 120.85 121.4078 117.6319 121.0512 119.8347 119.1131 121.411 119.0971 119.4908 117.5094 121.2558 121.2249 121.3207 119.6019 119.0774 121.0688 120.9478 117.978 108.4521 111.1786 113.7665 106.7707 107.2158 109.1439 125.27 109.9672 124.7628 115.7274 110.175 105.3057 109.6786 110.9265 109.8295 110.8398 110.3588 129.3965 120.244 109.065 130.1105 120.8238 118.7564 120.6202 120.6233 120.4748 119.7326 119.7922 120.7891 119.7507 119.4602 118.9093 120.4312 120.6585 111.4435 110.9233 111.4691 107.2665 108.2748 107.2653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.08 -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 -57.7413 122.1929 63.2167 -116.8491 -179.229 0.7052 -94.9891 81.1025 145.8648 -38.0437 18.4479 -165.4605 -46.0339 71.0626 -165.2336 74.883 -168.0204 -44.3167 -156.4211 -39.3245 84.3792 -0.7567 178.9301 -119.6222 60.0646 113.6211 -66.6921 -179.8358 0.9249 0.2359 -179.0035 179.9242 -0.4198 -0.1356 179.5204 -0.1462 -179.9011 179.1004 -0.6546 -0.0458 -179.912 179.7086 -0.1575 0.1474 -179.8499 -179.9865 0.0163 -0.0581 -179.6273 179.9391 0.3699 -0.0878 -179.7877 179.5204 -0.1795 176.9278 -3.4393 0.6928 -179.6744 -177.241 3.622 -1.0282 179.8348 -0.106 179.514 -179.7414 -0.1215 -0.1653 -179.033 -179.7838 1.3485 -0.1719 179.8038 178.6962 -1.3281 -29.9908 89.4531 -151.0876 151.1837 -89.3724 30.0869 0.7883 179.9502 -179.1875 -0.0256 -57.1364 122.7898 -177.0377 2.8885 67.6646 -112.4092 -177.2093 2.7174 -59.5008 -179.175 61.5112 0.5605 -179.7067 -179.1593 0.5734 179.8324 0.1992 -0.5075 179.8593 179.4424 -0.4102 -0.2273 179.9201 -0.17 -179.9581 179.6826 -0.1054 0.2296 -179.7149 -179.9825 0.073 0.1128 179.7452 -179.9425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 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 -0.0548334586 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.538411 0.000000 2.638920 1.389489 0.000000 3.879071 2.401588 1.400439 0.000000 4.306386 2.781685 2.431995 1.400162 0.000000 3.747157 2.432254 2.824306 2.430847 1.397648 0.000000 2.422388 1.405395 2.429492 2.782998 2.404095 1.396111 0.000000 4.584258 3.420414 3.910819 3.416985 2.162778 1.086514 2.162997 0.000000 4.782316 3.386679 2.155234 1.086181 2.157124 3.411394 3.869154 4.309852 0.000000 2.922177 2.160756 1.086593 2.160936 3.415475 3.910795 3.419710 4.997292 2.482894 0.000000 1.536306 2.527537 3.202201 4.494606 5.123125 4.740120 3.527126 5.604863 5.241852 3.133786 0.000000 2.555860 3.411633 4.192474 5.308446 5.727863 5.190085 4.032707 5.897477 6.088216 4.268058 1.401445 0.000000 3.843633 4.604845 5.135289 6.204994 6.737032 6.346862 5.299841 7.062030 6.841517 5.022814 2.434105 1.394524 0.000000 4.382435 5.092454 5.313372 6.425942 7.206384 7.050663 6.048673 7.887500 6.883665 4.916345 2.847233 2.437469 1.400364 0.000000 3.850784 4.523389 4.547607 5.750755 6.717064 6.708190 5.703988 7.654880 6.127501 3.943606 2.436826 2.774312 2.394231 1.400055 0.000000 2.565098 3.296266 3.439713 4.761971 5.698606 5.622549 4.548237 6.593129 5.264470 2.911965 1.404037 2.400114 2.772399 2.436372 1.394812 0.000000 2.789418 3.356131 3.244489 4.573707 5.653721 5.729214 4.726834 6.756570 4.963207 2.495038 2.171118 3.396729 3.856324 3.400475 2.130989 1.084554 0.000000 4.709542 5.292657 5.097851 6.250874 7.350249 7.494297 6.557762 8.486168 6.466627 4.312928 3.412693 3.861621 3.385642 2.155645 1.087441 2.145299 2.432109 0.000000 4.700420 5.418588 6.017135 6.987757 7.384422 6.908643 5.920309 7.509791 7.644470 5.996942 3.410169 2.145363 1.087575 2.154841 3.384989 3.859868 4.943885 4.292690 0.000000 2.755593 3.539220 4.551495 5.536111 5.691043 4.924469 3.774598 5.463751 6.424448 4.858148 2.156759 1.084262 2.142809 3.409171 3.858391 3.389766 4.307413 4.945762 2.450936 0.000000 1.586615 2.522309 3.211183 4.476090 5.078708 4.685302 3.483666 5.539632 5.232743 3.190011 2.568338 3.811792 4.944718 5.185327 4.331611 2.971880 2.668321 4.946737 5.889142 4.150407 0.000000 2.192938 2.620234 2.797381 4.046960 4.893722 4.807915 3.803147 5.766770 4.625053 2.504839 2.912969 4.291409 5.282626 5.282547 4.216572 2.874124 2.219243 4.644390 6.304065 4.799364 1.092751 0.000000 2.518822 3.063001 3.841591 4.830896 5.154302 4.615224 3.552722 5.299004 5.637302 4.076679 3.852291 4.950225 6.201629 6.585504 5.789204 4.421835 4.082812 6.406797 7.066407 5.038647 1.465342 2.065282 0.000000 3.527834 3.852073 4.617677 5.384769 5.499290 4.885477 4.011402 5.395651 6.187786 4.975014 4.943850 5.958387 7.256426 7.713557 6.946252 5.576104 5.221323 7.563713 8.070513 5.913363 2.625599 3.118505 1.160281 0.000000 2.619281 3.909152 4.575701 5.912433 6.575921 6.138885 4.856593 6.956131 6.609095 4.342730 2.951564 4.017272 4.920679 5.024179 4.200081 3.094075 2.859870 4.720587 5.837712 4.457738 1.540520 2.136302 2.449696 3.452356 0.000000 3.133283 4.592571 5.476488 6.798128 7.310811 6.680264 5.322963 7.383389 7.581634 5.361225 3.368797 4.080306 4.953503 5.243434 4.693178 3.763898 3.803808 5.310260 5.719407 4.340535 2.448232 3.270753 3.041951 3.859712 1.210916 0.000000 3.551262 4.626150 4.941954 6.276468 7.157114 6.951191 5.767719 7.859464 6.788773 4.426810 3.594426 4.754255 5.412866 5.162385 4.098435 3.177336 2.612557 4.309026 6.402487 5.403700 2.359031 2.330682 3.310149 4.271807 1.336348 2.257760 0.000000 4.767941 5.972618 6.315924 7.670335 8.566085 8.322772 7.089122 9.210332 8.155101 5.742362 4.548874 5.482085 5.897006 5.513557 4.569824 4.021262 3.614254 4.619780 6.801028 6.159225 3.711142 3.776189 4.567692 5.431135 2.358075 2.673632 1.447515 0.000000 5.248306 6.511201 6.985245 8.318998 9.112500 8.760279 7.500914 9.579056 8.865002 6.516404 5.235822 6.115567 6.630715 6.394508 5.545996 4.920759 4.550704 5.672791 7.474594 6.656849 4.083864 4.311300 4.637731 5.324854 2.651010 2.643446 2.092432 1.092059 0.000000 5.491055 6.541453 6.673845 7.982235 8.996412 8.905717 7.750024 9.846273 8.335258 5.962175 5.211395 6.210153 6.513015 5.924895 4.852230 4.436916 3.859565 4.658391 7.452965 6.981960 4.383003 4.192863 5.248420 6.094607 3.231028 3.727694 2.027978 1.088748 1.796469 0.000000 4.786403 6.095121 6.512142 7.903119 8.778152 8.479015 7.195906 9.353782 8.423016 5.952170 4.266298 4.972636 5.199146 4.792270 4.035319 3.741377 3.609811 4.131466 6.028261 5.681115 4.052996 4.238698 5.078962 6.020623 2.657924 2.695515 2.086610 1.092507 1.787626 1.795903 0.000000 1.535295 2.375869 3.745851 4.714347 4.698680 3.709688 2.341581 4.232062 5.743564 4.295024 2.580035 2.922523 4.310683 5.211873 5.007434 3.878981 4.263057 5.971193 4.902028 2.525020 2.587201 3.476772 2.849016 3.512873 3.369774 3.388129 4.580831 5.646054 5.900814 6.523262 5.597974 0.000000 2.417991 2.332988 3.654277 4.229028 3.822647 2.602899 1.466005 2.914752 5.313485 4.492319 3.548767 3.787045 5.144271 6.110581 5.947488 4.822246 5.156762 6.907289 5.635263 3.231611 3.510232 4.203231 3.437956 3.811282 4.598383 4.731218 5.743664 6.920626 7.181063 7.739268 6.940980 1.408769 0.000000 3.744833 3.698436 4.965243 5.345427 4.654725 3.278164 2.594901 3.106151 6.425786 5.857404 4.782289 4.764611 6.060957 7.176797 7.173159 6.118752 6.512357 8.174244 6.360010 3.972964 4.733654 5.506846 4.418136 4.512229 5.682842 5.602809 6.913076 8.006821 8.145916 8.892349 7.997773 2.438750 1.395679 0.000000 4.309322 4.692570 6.046201 6.600751 6.014339 4.655116 3.817843 4.494044 7.686848 6.827418 5.199749 5.006910 6.237541 7.434452 7.551826 6.575417 7.045885 8.582361 6.417466 4.107563 5.169195 6.105304 4.836932 4.889309 5.784851 5.410849 7.098551 8.004215 8.009283 8.981665 7.915243 2.789590 2.403122 1.396868 0.000000 3.883188 4.711502 6.100050 6.918376 6.600618 5.346715 4.226473 5.433587 7.987277 6.698780 4.592971 4.386485 5.567210 6.714305 6.836709 5.919584 6.423129 7.850133 5.780008 3.572515 4.596563 5.633505 4.442330 4.665295 4.872062 4.293692 6.202202 6.939673 6.893811 7.965598 6.775530 2.404535 2.778164 2.427546 1.399554 0.000000 2.646785 3.750664 5.099610 6.105230 6.051944 4.973668 3.660123 5.338798 7.129548 5.552542 3.304148 3.314952 4.563474 5.568165 5.544357 4.576198 5.051317 6.525903 4.982497 2.745838 3.337051 4.377550 3.483228 4.004250 3.560269 3.086038 4.872509 5.658072 5.727798 6.658188 5.494800 1.391551 2.428140 2.824845 2.434441 1.400430 0.000000 2.925249 4.296659 5.547522 6.697830 6.827014 5.860228 4.493426 6.322075 7.664462 5.809594 3.253470 3.278823 4.357210 5.235420 5.202084 4.344268 4.826315 6.129051 4.805830 2.937113 3.324591 4.373304 3.678408 4.312614 3.064573 2.318179 4.331650 4.893996 4.917485 5.937810 4.635830 2.152739 3.412299 3.907374 3.416806 2.163139 1.082533 0.000000 4.787596 5.742088 7.125185 7.987708 7.686879 6.427019 5.311286 6.474678 9.051263 7.666356 5.353187 5.037900 6.082163 7.235648 7.446097 6.626099 7.159349 8.446172 6.186375 4.228400 5.368809 6.441906 5.203499 5.370213 5.386777 4.599390 6.700333 7.250015 7.088504 8.315941 7.022498 3.388488 3.864520 3.408362 2.155905 1.086375 2.153582 2.486784 0.000000 4.578167 4.214397 5.325302 5.426787 4.487732 3.098251 2.899562 2.575590 6.468293 6.314187 5.629759 5.606164 6.860600 7.974928 7.977021 6.928576 7.289193 8.963548 7.118272 4.814816 5.566547 6.233608 5.159017 5.127073 6.639771 6.637216 7.828327 8.983155 9.138455 9.832423 9.010665 3.425470 2.161731 1.086481 2.162835 3.414781 3.911320 4.993852 4.308289 0.000000 5.891982 6.543288 6.651927 7.675077 8.483175 8.402659 7.475950 9.218272 8.021468 6.186786 4.357198 3.824537 2.536865 1.510058 2.536216 3.823589 4.666802 2.742045 2.741092 4.679095 6.652966 6.693020 8.069608 9.204148 6.378063 6.539114 6.372566 6.502031 7.402737 6.785732 5.676635 6.680387 7.550168 8.557875 8.765640 8.027473 6.949339 6.557709 8.461503 9.328912 0.000000 6.383141 7.138996 7.408684 8.436317 9.129814 8.915412 7.947027 9.652845 8.863292 7.042122 4.869096 4.078416 2.704075 2.165273 3.399994 4.571109 5.492748 3.727765 2.503368 4.758225 7.216613 7.395182 8.582831 9.688076 6.849964 6.825520 6.967291 6.995179 7.803480 7.374457 6.076054 6.958767 7.847643 8.724489 8.786775 8.001283 7.041378 6.609098 8.319580 9.514238 1.095036 0.000000 6.345926 6.762425 6.717462 7.585544 8.391228 8.432045 7.656485 9.236938 7.833618 6.266064 4.850596 4.314603 3.061390 2.161086 3.060184 4.311636 5.111784 3.171626 3.171828 5.126998 7.212003 7.161020 8.621324 9.750853 7.125695 7.387951 7.110349 7.363757 8.307620 7.588543 6.610652 7.171946 7.882958 8.894049 9.226340 8.624527 7.583170 7.314513 9.133004 9.570873 1.098055 1.765961 0.000000 6.386434 7.100655 7.118844 8.194926 9.119571 9.109948 8.152188 9.982774 8.467975 6.513457 4.870250 4.571568 3.400507 2.165603 2.704135 4.079330 4.744873 2.505476 3.726421 5.502226 6.918241 6.868911 8.366410 9.517894 6.484191 6.687200 6.266575 6.214983 7.147839 6.354666 5.379837 7.296402 8.257904 9.329028 9.520592 8.700015 7.545041 7.047120 9.104269 10.139305 1.095052 1.774900 1.765961 0.000000 5.391772 3.868031 3.412253 2.155648 1.086394 2.153429 3.390658 2.487799 2.478273 4.306780 6.180063 6.729340 7.682768 8.139158 7.674140 6.713561 6.647828 8.264617 8.280440 6.661704 6.129955 5.898367 6.123113 6.363006 7.638943 8.384295 8.187296 9.605035 10.152733 9.998028 9.838620 5.721882 4.738270 5.392262 6.783057 7.497464 7.049890 7.864845 8.579142 5.036745 9.353720 10.008127 9.175305 10.003966 0.000000 5.394708 5.714480 7.043316 7.496484 6.781535 5.390359 4.731593 5.040137 8.578101 7.864628 6.259510 5.975486 7.142403 8.390828 8.583132 7.643211 8.130782 9.625461 7.214639 5.016199 6.222804 7.162479 5.792604 5.711485 6.800002 6.352230 8.124190 8.985001 8.926379 9.982149 8.886171 3.876059 3.390193 2.153420 1.086524 2.156472 3.414801 4.309648 2.478488 2.489191 9.672614 9.621853 10.121644 10.458222 7.452049 0.000000 0.2433126 0.1748476 0.1569117 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= 3.32D-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 -1131.26389705376 -1131.26389705 1 1.120535042299e+03 -7.417409012864e+03 2.770298019831e+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= 24.8520, EpsInf= 1.8526) 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= 3.24D+02 6.29D+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= 5.82D+01 9.47D-01. 138 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 6.17D-01 5.73D-02. 138 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 3.33D-03 5.22D-03. 138 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 6.56D-06 1.57D-04. 114 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 6.55D-09 5.50D-06. 9 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 5.58D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.02D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 816 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.395 3.039 387.597 -57.939 28.710 350.359 312.251 5.306 449.438 -68.980 42.333 433.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10423.600S 2024-05-23T10:21:06.000 -10.24735 -10.24632 -10.24310 -10.20863 -10.20344 -10.20156 -10.20098 -10.20088 -10.20034 -10.19858 -10.19683 -10.19638 -10.19590 -10.19539 -10.19520 -10.19464 -10.19318 -10.19225 -10.19200 -10.19134 -10.19019 -10.18243 -1.12612 -1.03850 -0.92317 -0.90201 -0.86270 -0.84943 -0.83547 -0.79412 -0.78056 -0.76249 -0.75127 -0.74503 -0.73264 -0.71947 -0.70302 -0.66499 -0.63636 -0.61502 -0.60042 -0.59354 -0.58870 -0.58028 -0.57155 -0.54373 -0.52631 -0.52083 -0.50573 -0.49636 -0.49273 -0.48235 -0.47113 -0.46505 -0.45778 -0.45574 -0.44326 -0.43987 -0.43583 -0.42764 -0.42319 -0.42082 -0.41852 -0.41225 -0.40582 -0.40040 -0.38492 -0.38425 -0.37665 -0.37492 -0.36737 -0.36384 -0.35927 -0.35322 -0.34814 -0.34728 -0.34316 -0.33749 -0.33383 -0.32862 -0.32085 -0.29559 -0.28803 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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 -0.156190 0.097913 -0.203151 -0.146831 -0.147483 -0.202114 0.083214 0.154209 0.150609 0.151267 0.150753 -0.189176 -0.197380 0.174039 -0.199621 -0.198250 0.153755 0.143606 0.142642 0.152757 -0.266122 0.236351 0.385546 -0.517150 0.662575 -0.487150 -0.441347 -0.234428 0.187715 0.190743 0.187198 0.043555 0.089846 -0.207628 -0.144631 -0.150056 -0.190709 0.168756 0.147916 0.152708 -0.534015 0.166186 0.173598 0.165786 0.150791 0.149397 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 -0.156190 0.097913 -0.051885 0.003779 0.003308 -0.047905 0.083214 0.150753 -0.036419 -0.054739 0.174039 -0.056015 -0.044495 -0.029770 0.385546 -0.517150 0.662575 -0.487150 -0.441347 0.331228 0.043555 0.089846 -0.054920 0.004766 -0.002139 -0.021953 -0.028445 0.00000 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