Gaussian 09 GINC-KIMIK2024 CBGUSER 000171561 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27433.inp" -scrdir="/scratch/" chk=000171561.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-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=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000171561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 4 4 24 25 6 6 8 10 27 11 28 9 16 17 18 12 13 14 15 20 21 19 29 30 14 31 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 22 47 23 48 24 49 24 50 26 51 52 53 54 55 1.2358 1.2359 1.361 1.4268 1.4894 1.5558 1.5275 1.5302 1.102 1.5375 1.0964 1.4913 1.5602 1.5603 1.5648 1.3773 1.3769 1.3949 1.3951 1.3756 1.3758 1.5257 1.0952 1.0975 1.3949 1.0844 1.3948 1.0855 1.0844 1.0862 1.0964 1.0955 1.0962 1.0964 1.0961 1.0955 1.0964 1.0963 1.0967 1.0952 1.094 1.0947 1.3949 1.0855 1.3949 1.0835 1.3949 1.0866 1.3949 1.0859 1.5138 1.0955 1.0973 1.0935 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 24 1 1 2 6 6 6 8 8 10 4 4 4 5 5 11 9 9 9 16 16 17 5 5 12 7 7 14 5 5 20 6 6 6 19 19 29 8 8 14 8 8 15 9 9 12 9 9 13 7 7 7 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 11 11 11 44 44 45 10 10 22 10 10 23 20 20 24 21 21 24 3 3 22 3 3 3 26 26 51 25 25 25 53 53 54 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 2 6 6 8 10 27 10 27 27 5 11 28 11 28 28 16 17 18 17 18 18 12 13 13 14 15 15 20 21 21 19 29 30 29 30 30 14 31 31 15 32 32 12 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 23 48 48 24 49 49 24 50 50 22 23 23 26 51 52 51 52 52 53 54 55 54 55 55 117.078 126.1018 117.0594 116.8313 113.5321 114.2271 106.0375 109.9742 107.4912 104.9041 107.2476 106.6009 106.0355 113.6079 112.566 110.2657 111.2583 111.2679 115.4115 107.5405 105.4245 105.418 118.6905 118.6921 122.6174 119.9887 120.0263 119.985 118.5884 118.5865 122.8251 113.0699 109.9566 110.9589 107.7599 108.5618 106.2559 118.6864 122.5807 118.7273 118.6959 121.956 119.3481 120.0094 123.0592 116.9312 120.0059 121.5282 118.4658 110.79 111.935 111.3365 107.5515 107.8831 107.1421 110.7856 111.3323 111.9289 107.8935 107.552 107.1468 111.4922 111.4982 111.1011 108.5782 106.9753 106.9763 109.7032 112.331 111.0543 107.0986 107.7819 108.6927 118.5875 121.9266 119.4858 118.5922 123.4863 117.9195 120.0014 119.673 120.3256 119.9942 117.6731 122.3155 119.98 120.0204 119.9995 109.0168 109.1816 111.8394 109.7768 107.4209 109.5756 110.9913 110.6035 110.6315 108.7948 108.8352 106.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 25 25 24 24 24 1 1 1 2 2 2 8 8 8 10 10 10 27 27 27 6 6 10 10 27 27 6 6 8 8 27 27 4 4 4 5 5 5 28 28 28 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 5 5 21 21 5 5 20 20 6 6 6 29 29 29 30 30 30 8 8 31 31 8 8 32 32 10 10 47 47 10 10 48 48 20 20 49 49 21 21 50 50 3 3 3 51 51 51 52 52 52 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 25 24 24 25 25 25 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 22 23 26 51 52 5 11 28 5 11 28 4 11 28 4 11 28 4 11 28 12 13 12 13 12 13 20 21 20 21 20 21 19 29 30 19 29 30 19 29 30 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 31 14 31 15 32 15 32 12 33 12 33 13 34 13 34 22 47 22 47 23 48 23 48 44 45 46 44 45 46 44 45 46 9 33 9 33 9 34 9 34 24 49 24 49 24 50 24 50 3 23 3 23 3 22 3 22 53 54 55 53 54 55 53 54 55 149.9985 -30.0291 -150.6014 89.4763 -31.9628 -120.2939 117.6919 0.1913 58.7699 -63.2443 179.255 55.5459 173.073 -60.7009 -177.2593 -59.7322 66.4939 -62.247 55.2801 -178.4938 64.6506 -115.3824 -64.7324 115.2346 -178.4024 1.5646 145.6619 -34.3358 -85.3323 94.67 29.9873 -150.0104 -54.1428 -174.6322 68.1099 -172.0445 67.4661 -49.7919 60.5245 -59.9649 -177.2229 -120.0027 59.9934 120.0999 -59.904 0.0492 -179.9547 58.3228 -61.7191 178.3847 -179.5934 60.3647 -59.5315 -67.4796 172.4786 52.5824 -58.31 -178.3793 61.7255 179.6121 59.5428 -60.3524 67.4939 -52.5755 -172.4706 60.733 -60.8074 179.9602 -176.0723 62.3873 -56.8452 -62.469 175.9906 56.7581 179.9682 -0.911 0.0026 179.1234 -179.9544 -0.0078 0.0113 179.9579 -179.9975 0.1969 0.0063 -179.7992 -179.9884 0.0038 0.0077 179.9999 -179.9953 0.108 0.0023 -179.8944 179.9926 -0.5288 -0.005 179.4736 -172.288 68.7178 -53.2461 -50.5553 -169.5495 68.4866 64.129 -54.8652 -176.8292 -0.0114 179.8058 -179.1666 0.6506 -0.0163 179.9913 -179.9643 0.0432 -0.0048 -179.9617 179.8945 -0.0624 0.0103 -178.5124 -179.4976 1.9796 179.9827 0.0103 -0.0607 179.9669 -179.9855 -0.0131 -1.5335 178.4389 -179.3991 -58.5414 59.6733 -59.8453 61.0124 179.2271 59.2322 -179.9101 -61.6954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18951 LenP2D= 57380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.84D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00230 0.00236 0.00251 0.00280 0.00351 0.00406 0.00498 0.00538 0.00562 0.00714 0.00780 0.01551 0.01640 0.01680 0.01900 0.02139 0.02148 0.02156 0.02157 0.02161 0.02170 0.02179 0.02205 0.02224 0.02263 0.02275 0.02289 0.02321 0.02351 0.02383 0.03442 0.03975 0.04265 0.04477 0.04811 0.05020 0.05124 0.05277 0.05371 0.05385 0.05439 0.05503 0.05512 0.05542 0.05568 0.05598 0.05662 0.05705 0.05750 0.05794 0.05887 0.06199 0.06410 0.06601 0.08490 0.11110 0.12403 0.13714 0.14545 0.15243 0.15354 0.15750 0.15876 0.15984 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16015 0.16076 0.16102 0.16191 0.16299 0.16832 0.17914 0.19624 0.21546 0.21834 0.22007 0.22036 0.22414 0.22885 0.23316 0.23871 0.24222 0.24428 0.24991 0.25055 0.25129 0.26002 0.26210 0.26753 0.26816 0.27831 0.28647 0.29475 0.29651 0.30236 0.30442 0.30967 0.31472 0.33320 0.33494 0.33911 0.33956 0.34045 0.34063 0.34078 0.34085 0.34090 0.34095 0.34110 0.34129 0.34158 0.34184 0.34221 0.34232 0.34254 0.34287 0.34356 0.34397 0.34471 0.34538 0.34726 0.35236 0.35243 0.35318 0.35351 0.35522 0.35706 0.35753 0.35995 0.38527 0.42429 0.42502 0.43644 0.44017 0.46389 0.46492 0.46742 0.47655 0.48624 0.49333 0.49447 0.51015 0.54377 0.83224 0.88419 RFO step: Lambda=-5.29763440D-08. 1 2 3 0.00198536 0.00000211 0.00000000 0.00000116 0.00000002 0.00000002 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 R50 R51 R52 R53 R54 R55 R56 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 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-0.00009 0.00004 0.00002 0.00003 0.00005 0.00004 0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00034 -0.00042 0.00017 0.00022 0.00019 0.00036 0.00031 0.00022 0.00047 0.00042 0.00033 -0.00005 -0.00005 0.00006 0.00009 0.00008 0.00019 0.00006 0.00005 0.00017 0.00136 0.00151 0.00132 0.00147 0.00120 0.00135 -0.00030 -0.00045 -0.00031 -0.00045 -0.00021 -0.00035 -0.00016 -0.00036 -0.00040 -0.00015 -0.00036 -0.00039 -0.00016 -0.00036 -0.00040 0.00142 0.00105 0.00154 0.00117 0.00146 0.00108 0.00015 0.00019 0.00018 0.00009 0.00013 0.00011 0.00010 0.00014 0.00012 -0.00041 -0.00038 -0.00033 -0.00013 -0.00009 -0.00004 -0.00023 -0.00020 -0.00015 -0.00028 -0.00037 -0.00027 -0.00047 -0.00056 -0.00046 -0.00044 -0.00052 -0.00042 0.00015 0.00020 0.00000 0.00005 -0.00016 -0.00017 -0.00001 -0.00002 -0.00035 -0.00032 0.00001 0.00005 0.00033 0.00030 -0.00002 -0.00005 -0.00014 -0.00032 0.00000 -0.00019 0.00020 0.00038 0.00006 0.00024 0.00013 0.00007 0.00015 0.00037 0.00032 0.00039 0.00043 0.00037 0.00045 0.00000 -0.00004 -0.00005 -0.00008 0.00002 0.00005 0.00003 0.00006 -0.00013 -0.00010 0.00006 0.00009 0.00002 0.00010 -0.00016 -0.00008 0.00013 0.00020 0.00010 0.00017 -0.00007 -0.00015 -0.00015 -0.00023 -0.00049 -0.00048 -0.00047 -0.00062 -0.00060 -0.00060 -0.00052 -0.00050 -0.00050 2.42707 2.43454 2.64963 2.79057 2.90920 2.95415 2.91086 2.89733 2.09278 2.92293 2.08504 2.92449 2.94658 2.94541 2.92937 2.67374 2.67915 2.68007 2.68552 2.68535 2.67569 2.91575 2.08710 2.09136 2.66899 2.07093 2.66284 2.07212 2.06726 2.07151 2.08868 2.08729 2.09099 2.08895 2.09082 2.08755 2.08981 2.08957 2.08910 2.08699 2.08746 2.08960 2.65540 2.07244 2.67148 2.07259 2.67937 2.06779 2.67754 2.06715 2.88401 2.09725 2.09699 2.08849 2.08483 2.08481 2.05694 2.17584 2.05897 2.04812 1.94509 1.94973 1.84310 1.96319 1.87337 1.88246 1.89455 1.87752 1.80297 1.98858 1.94468 1.94409 1.90487 1.90940 1.96259 1.90747 1.88913 1.88969 2.13183 2.09341 2.05775 2.14744 2.09188 2.04386 2.07489 2.15397 2.05342 1.98425 1.86899 1.88947 1.92109 1.92599 1.86971 2.11203 2.09321 2.07779 2.11019 2.08426 2.08863 2.12020 2.09351 2.06947 2.12228 2.08953 2.07136 1.93472 1.94888 1.92326 1.88051 1.89100 1.88351 1.93420 1.92318 1.94979 1.89063 1.88180 1.88225 1.95086 1.94993 1.91187 1.89266 1.87797 1.87773 1.92393 1.95183 1.94398 1.87794 1.88273 1.88065 2.12207 2.08156 2.07954 2.12398 2.10033 2.05884 2.09272 2.11968 2.07079 2.08644 2.08183 2.11492 2.01648 2.17896 2.08774 1.86451 1.90986 1.90913 1.94183 1.94257 1.89554 1.92160 1.93138 1.93132 1.89392 1.89396 1.89065 3.13648 -0.00947 3.14082 1.03677 -1.03782 -2.14593 1.97785 -0.07994 1.01889 -1.14051 3.08488 0.93029 3.02171 -1.04370 -3.14031 -1.04890 1.16888 -1.09842 0.99300 -3.07242 1.35544 -1.76475 -0.84977 2.31323 -2.91763 0.24537 2.49930 -0.68905 -1.58118 1.51366 0.48133 -2.70701 -1.04609 3.11134 1.10068 3.13611 1.01035 -1.00031 0.91803 -1.20772 3.06480 -2.08892 1.05091 2.10797 -1.03539 0.00762 -3.13573 1.05951 -1.03744 -3.13046 -3.13618 1.05005 -1.04297 -1.08166 3.10457 1.01155 -1.06143 3.12939 1.03743 3.13706 1.04470 -1.04726 1.08290 -1.00947 -3.10143 1.06437 -1.06012 -3.13903 -3.11319 1.04551 -1.03340 -1.04732 3.11138 1.03247 -3.10989 0.05113 0.01071 -3.11146 3.11410 -0.01195 -0.00698 -3.13303 3.13631 -0.00988 -0.00357 3.13343 -3.13260 0.00251 0.00733 -3.14074 3.09708 -0.03784 -0.00045 -3.13537 -3.09787 0.05325 -0.00249 -3.13455 -3.07671 1.11810 -0.98742 -0.98015 -3.06852 1.10914 1.07985 -1.00853 -3.11405 -0.00553 3.14060 3.11681 -0.02024 -0.00209 -3.13727 3.12393 -0.01125 0.00177 3.14154 3.13670 -0.00672 0.00407 -3.13792 3.13636 -0.00564 3.13730 -0.00017 -0.00253 -3.14000 -3.13974 -0.00268 0.00226 3.13932 3.14060 -1.04894 1.04694 -1.05909 1.03456 3.13044 1.05757 -3.13197 -1.03608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.009149 0.001985 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159395e-07 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 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 5 5 5 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 25 25 25 26 26 26 4 4 24 25 6 6 8 10 27 11 28 9 16 17 18 12 13 14 15 20 21 19 29 30 14 31 15 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 22 47 23 48 24 49 24 50 26 51 52 53 54 55 1.2844 1.2882 1.4021 1.4767 1.5395 1.5632 1.5404 1.5332 1.1074 1.5468 1.1034 1.5475 1.5593 1.5587 1.5502 1.4149 1.4177 1.4182 1.4211 1.421 1.4159 1.543 1.1044 1.1067 1.4124 1.0959 1.4091 1.0965 1.094 1.0962 1.1053 1.1045 1.1065 1.1054 1.1064 1.1047 1.1059 1.1058 1.1055 1.1044 1.1046 1.1058 1.4052 1.0967 1.4137 1.0968 1.4179 1.0942 1.4169 1.0939 1.5262 1.1098 1.1097 1.1052 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 24 1 1 2 6 6 6 8 8 10 4 4 4 5 5 11 9 9 9 16 16 17 5 5 12 7 7 14 5 5 20 6 6 6 19 19 29 8 8 14 8 8 15 9 9 12 9 9 13 7 7 7 35 35 36 7 7 7 38 38 39 7 7 7 41 41 42 11 11 11 44 44 45 10 10 22 10 10 23 20 20 24 21 21 24 3 3 22 3 3 3 26 26 51 25 25 25 53 53 54 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 2 6 6 8 10 27 10 27 27 5 11 28 11 28 28 16 17 18 17 18 18 12 13 13 14 15 15 20 21 21 19 29 30 29 30 30 14 31 31 15 32 32 12 33 33 13 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 22 47 47 23 48 48 24 49 49 24 50 50 22 23 23 26 51 52 51 52 52 53 54 55 54 55 55 117.8608 124.6694 117.9675 117.3485 111.4503 111.7123 105.6069 112.4732 107.337 107.855 108.5506 107.5757 103.3047 113.9337 111.4274 111.3823 109.157 109.396 112.4408 109.2903 108.2326 108.274 122.1416 119.947 117.9006 123.0332 119.8625 117.1042 118.8833 123.414 117.6513 113.6991 107.0734 108.2653 110.063 110.3525 107.1271 121.0106 119.9327 119.0475 120.9054 119.4197 119.6689 121.4785 119.9457 118.5753 121.5974 119.7215 118.6801 110.8526 111.6702 110.1906 107.7424 108.3464 107.9149 110.819 110.1902 111.7081 108.3279 107.8206 107.8502 111.7746 111.72 109.5384 108.4394 107.6016 107.5941 110.2278 111.8344 111.3823 107.5967 107.8742 107.7548 121.5869 119.2679 119.1441 121.6944 120.3424 117.9612 119.9049 121.445 118.65 119.5463 119.2792 121.1745 115.5386 124.845 119.6159 106.8318 109.432 109.3829 111.2572 111.2994 108.6035 110.0974 110.6586 110.6581 108.5149 108.5175 108.3263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 25 25 24 24 24 1 1 1 2 2 2 8 8 8 10 10 10 27 27 27 6 6 10 10 27 27 6 6 8 8 27 27 4 4 4 5 5 5 28 28 28 16 16 17 17 18 18 9 9 9 17 17 17 18 18 18 9 9 9 16 16 16 18 18 18 9 9 9 16 16 16 17 17 17 5 5 13 13 5 5 12 12 7 7 15 15 7 7 14 14 5 5 21 21 5 5 20 20 6 6 6 29 29 29 30 30 30 8 8 31 31 8 8 32 32 10 10 47 47 10 10 48 48 20 20 49 49 21 21 50 50 3 3 3 51 51 51 52 52 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 24 24 25 25 25 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 22 23 26 51 52 5 11 28 5 11 28 4 11 28 4 11 28 4 11 28 12 13 12 13 12 13 20 21 20 21 20 21 19 29 30 19 29 30 19 29 30 14 15 14 15 14 15 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 14 31 14 31 15 32 15 32 12 33 12 33 13 34 13 34 22 47 22 47 23 48 23 48 44 45 46 44 45 46 44 45 46 9 33 9 33 9 34 9 34 24 49 24 49 24 50 24 50 3 23 3 23 3 22 3 22 53 54 55 53 54 55 53 54 179.7267 -0.5188 179.9465 59.39 -59.4738 -122.9734 113.3049 -4.5927 58.3514 -65.3703 176.7321 53.3046 173.1342 -59.8031 -179.9316 -60.102 66.9607 -62.9382 56.8914 -176.0459 77.583 -101.1989 -48.7642 132.4539 -167.2366 13.9814 143.2165 -39.4541 -90.5775 86.7519 27.59 -155.0806 -59.9275 178.2874 63.0872 179.6945 57.9094 -57.2908 52.6084 -69.1767 175.6231 -119.7678 60.1524 120.6895 -59.3903 0.3533 -179.7265 60.6969 -59.4523 -179.3723 -179.695 60.1559 -59.7641 -61.9802 177.8706 57.9506 -60.7916 179.3224 59.4593 179.7478 59.8618 -60.0013 62.0591 -57.8269 -177.69 60.9999 -60.7195 -179.838 -178.3456 59.935 -59.1835 -59.982 178.2987 59.1802 -178.192 2.918 0.6138 -178.2762 178.4338 -0.6751 -0.3992 -179.5081 179.7172 -0.5482 -0.2051 179.5295 -179.5036 0.1267 0.4213 -179.9485 177.4576 -2.1496 -0.0259 -179.6331 -177.506 3.0292 -0.1458 -179.6106 -176.2901 64.0584 -56.5836 -56.18 -175.8315 63.5264 61.846 -57.8056 -178.4476 -0.3165 179.9453 178.5831 -1.1551 -0.1209 -179.7549 178.9858 -0.6481 0.1085 180.0025 179.7162 -0.3898 0.2323 -179.7954 179.7093 -0.3184 179.7466 -0.0216 -0.1503 -179.9186 -179.89 -0.1448 0.1382 179.8834 179.9714 -60.0726 60.0124 -60.6458 59.3102 179.3952 60.6242 -179.4197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2201024 0.1231455 0.0877780 -9.95631 -9.95294 -9.91798 -9.91180 -9.90904 -9.90614 -9.90555 -9.90503 -9.90372 -9.90367 -9.90337 -9.90120 -9.89536 -9.89443 -9.89413 -9.89288 -9.88936 -9.88681 -9.87680 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-152.3579 -160.1892 -148.4219 -10.8632 11.4167 2.5777 1.2985 -6.5329 5.2344 -10.8632 11.4167 2.5777 15.8451 9.2902 -25.0612 65.6489 63.4326 37.4331 19.1407 4.1155 11.7122 7.4271 -10130.9228 -5404.1219 -1012.8452 112.3905 245.4406 -34.4900 2.6799 -19.9967 -8.0060 -2528.7421 -1841.6712 -1116.0475 105.1158 22.8270 37.8000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2334283 0.1085380 0.0816544 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= 303 303 303 304 304 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18604 LenP2D= 56163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.26D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1133.90462418298 -1133.81289701011 0.091727172872 -1134.18231746916 -0.369420459053 -1132.77012677527 1.412190693889 -1134.51095634524 -1.740829569972 -1134.46120777759 0.049748567651 -1134.48876848764 -0.027560710046 -1134.54944681421 -0.060678326570 -1134.55148625893 -0.002039444717 -1134.55202820591 -0.000541946987 -1134.55207804282 -0.000049836910 -1134.55245400132 -0.000375958498 -1134.55246231748 -0.000008316154 -1134.55245881226 0.000003505213 -1134.55246249951 -0.000003687243 -1134.55246284205 -0.000000342544 -1134.55246284739 -0.000000005343 -1134.55246284811 -0.000000000713 -1134.55246284831 -0.000000000200 -1134.55246284828 0.000000000030 -1134.55246285 20 1.130699014970e+03 -7.321073935547e+03 2.716517629970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 983040000 MDV= 982832235 LenX= 982832235 LenY= 982730670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16548554e+00 1.15242956e+00 6.43600595e-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 47 48 49 50 51 52 53 54 55 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 -0.043009996 -0.011114905 0.050919641 -0.015852041 -0.024017321 -0.062075470 0.015793611 0.014218440 -0.028366073 0.030028131 0.024326759 0.010766900 0.004841120 0.001714011 -0.011928909 0.022378875 0.010833219 -0.007640233 -0.038556674 0.029812633 0.006487773 0.038050060 -0.033375862 -0.002135747 -0.007720795 0.009617662 0.008678083 -0.044752017 -0.037872840 0.009059246 0.006576216 -0.002331073 -0.000235702 -0.009280779 0.011517154 0.016249632 -0.017500472 0.006699840 -0.014712698 0.011155501 -0.003378247 0.010081716 -0.000294720 -0.003884285 -0.011410423 0.004114026 -0.003399019 -0.001496657 0.003840747 -0.003674862 -0.001377970 0.006563951 -0.006502275 -0.004394900 0.001756897 -0.003621850 0.002023785 0.014897659 0.011559553 -0.013858895 0.019541455 0.011226802 0.014079983 0.002619408 0.005755903 -0.018328832 -0.004023133 -0.007725388 0.017344896 -0.006812751 -0.007612396 0.007363232 0.011341879 0.013497549 0.017837456 0.005351974 0.001332069 -0.008577118 -0.003774570 -0.004881404 -0.001668932 -0.002321050 0.001148033 0.003319359 0.003141185 0.007344588 0.000958874 -0.002954809 0.002760848 -0.006193525 0.006796981 -0.001920680 0.003237071 0.002894053 -0.005167296 -0.004223879 -0.005502754 0.005115120 0.003322300 -0.005849697 0.002505148 -0.002891432 -0.000053949 -0.004740107 0.004011104 0.000495651 -0.003083738 -0.006066988 -0.003313421 0.005245541 0.001296372 0.005458042 0.003204711 0.000696198 -0.005283504 0.002392090 0.002558458 0.000407295 -0.003066940 -0.006183429 0.005753178 0.003148277 0.001727773 0.000490542 -0.004429577 0.004994727 -0.004746366 0.001807279 -0.003261085 0.004737967 -0.004008954 -0.000301319 -0.006043635 -0.003391172 -0.000722187 -0.001309343 -0.000451984 0.007327704 -0.004391957 -0.001629438 -0.004454276 -0.004137808 -0.005087519 0.003871271 0.004611268 0.003932458 -0.002689447 0.005532339 0.002818694 0.003287720 0.002786263 -0.005439936 0.007904487 -0.008300694 -0.003629001 0.003314991 0.001721417 0.002622211 0.006396007 0.006134511 -0.000921023 -0.001812918 -0.004025272 0.004202504 -0.002107713 0.062075470 0.012957546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1134.58932903360 -1134.58934576345 -0.000016729855 -1134.58934561756 0.000000145893 -1134.58934574973 -0.000000132169 -1134.58934582354 -0.000000073815 -1134.58934583048 -0.000000006934 -1134.58934583122 -0.000000000746 -1134.58934583120 0.000000000021 -1134.58934583125 -0.000000000049 -1134.58934583 9 1.128839531830e+03 -7.222819012141e+03 2.668651410485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 983040000 MDV= 982832235 LenX= 982832235 LenY= 982730670 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.911687 -9.908407 -9.906937 -9.899723 -9.899134 -9.898260 -9.897395 -9.896852 -9.892286 -9.879985 -9.879283 -9.877815 -1.104256 -0.970129 -0.950753 -0.798360 -0.777759 -0.767839 -0.736075 -0.716179 -0.696988 -0.684568 -0.671531 -0.669322 -0.658940 -0.615053 -0.612944 -0.610292 -0.584684 -0.578671 -0.555272 -0.542574 -0.536802 -0.527571 -0.511234 -0.489690 -0.487695 -0.473697 -0.466104 -0.449217 -0.437177 -0.434839 -0.430710 -0.420935 -0.409351 -0.405981 -0.404785 -0.392374 -0.387572 -0.385673 -0.384651 -0.380366 -0.370841 -0.365163 -0.360900 -0.357277 -0.355053 -0.347923 -0.343880 -0.337376 -0.331117 -0.325833 -0.325540 -0.322164 -0.314674 -0.313733 -0.311762 -0.306696 -0.303517 -0.299311 -0.284228 -0.282714 -0.279165 -0.273061 -0.270739 -0.264902 -0.244233 -0.234891 -0.233399 -0.220277 -0.210653 -0.194543 -0.119944 -0.048395 -0.037542 -0.034027 -0.024567 0.047619 0.054325 0.070480 0.076392 0.082240 0.083500 0.087728 0.089289 0.091079 0.099417 0.107718 0.110067 0.114787 0.121044 0.125777 0.127388 0.131401 0.136407 0.143642 0.146605 0.150471 0.151768 0.156483 0.157821 0.158090 0.159942 0.162832 0.168194 0.169147 0.169955 0.174259 0.178709 0.179734 0.180854 0.181829 0.186534 0.190166 0.195850 0.198093 0.204857 0.211040 0.213744 0.215488 0.219896 0.226415 0.240609 0.241235 0.242951 0.248688 0.253901 0.258674 0.263967 0.264489 0.269930 0.275011 0.278838 0.281804 0.284911 0.289477 0.293636 0.295238 0.298780 0.304975 0.310786 0.312305 0.317268 0.317565 0.328328 0.334943 0.340098 0.343203 0.347000 0.353188 0.359452 0.365186 0.371955 0.379962 0.380630 0.387562 0.389983 0.392904 0.397492 0.402469 0.404121 0.408723 0.414371 0.419154 0.424596 0.437344 0.442211 0.448588 0.449125 0.451300 0.463598 0.464599 0.473891 0.481903 0.483996 0.492155 0.501863 0.507242 0.515701 0.517098 0.524311 0.536958 0.539687 0.551807 0.565651 0.574730 0.584689 0.599205 0.600452 0.616949 0.618623 0.628012 0.634665 0.641658 0.651501 0.655852 0.667564 0.685838 0.712722 0.722781 0.728540 0.738399 0.741133 0.749016 0.762690 0.771836 0.783787 0.815301 0.827715 0.836813 0.843488 0.852939 0.862025 0.877591 0.902197 0.912347 0.913626 0.922922 0.934414 0.937863 0.954636 0.956933 0.972531 0.980416 0.997365 1.014410 1.026032 1.040432 1.048418 1.058421 1.059444 1.063738 1.069384 1.074062 1.077232 1.079786 1.090619 1.093362 1.094422 1.106453 1.121755 1.144960 1.146601 1.148294 1.157833 1.171114 1.178407 1.189552 1.197287 1.211304 1.237367 1.249303 1.259188 1.265184 1.272923 1.288678 1.312725 1.332024 1.376981 1.393954 1.433816 1.471687 1.497151 1.511398 1.546332 1.657804 1.745929 1.803818 22.308924 22.391831 22.493389 22.510641 22.548131 22.562240 22.572135 22.590399 22.603941 22.621169 22.622731 22.635995 22.639315 22.651871 22.660217 22.684257 22.711617 22.727904 22.730713 22.762751 22.781221 22.818478 31.309742 41.475581 41.551197 41.564302 29.116725 29.116595 29.116035 22.047326 15.956805 15.956830 15.959602 15.955918 15.954841 15.960455 15.954135 15.954178 15.954435 15.954586 15.957281 15.954257 15.955184 15.953615 15.953913 15.956333 15.953903 15.953946 15.957208 15.956206 15.956625 15.956617 2.512266 2.525745 2.836399 1.466193 1.498065 1.536447 1.423052 1.553940 1.480854 1.585049 1.662738 1.618861 1.665611 1.805121 1.337908 1.336635 1.447806 1.605061 1.503520 1.455545 1.500910 1.661630 1.818303 1.349601 1.268440 1.719203 1.626974 1.373814 2.014226 1.035797 1.416998 1.613839 1.280427 1.313368 1.250178 1.194362 1.168445 0.978467 1.202196 1.245262 1.145815 1.164287 1.310843 1.319938 1.187037 1.279745 0.977649 1.224742 1.284951 1.199228 1.148585 1.250517 1.112932 1.300923 1.237910 1.198165 1.205997 1.332001 1.433398 1.806507 1.416843 1.593021 1.402838 2.372973 2.353142 1.583986 2.095146 1.152003 1.349219 1.666617 2.791180 1.375518 1.580333 1.388352 1.561198 2.129041 2.554750 1.284658 1.069719 1.225942 1.165922 1.611693 1.312439 1.290287 1.118870 1.189101 1.300288 1.295390 1.169517 1.121415 1.193544 1.439033 1.559846 1.220831 1.512300 1.453204 1.362815 1.222499 1.161748 1.094803 1.415581 1.483584 1.013635 1.108387 1.277279 1.297347 1.096702 1.126048 1.282170 1.140894 1.342195 1.551017 1.216313 1.614157 1.893610 1.427452 1.109925 1.278734 1.355190 1.721695 1.606023 1.496753 1.636010 1.415853 1.370344 1.649800 1.631381 1.395842 1.564095 1.415072 1.694481 1.340503 1.404048 1.367300 1.363255 1.540769 1.637894 1.393206 1.724913 1.559834 1.730376 1.664238 1.491747 1.634030 1.560262 1.759044 1.621211 1.750621 2.146131 1.670208 1.691021 2.030100 1.861598 1.909566 1.820424 1.224549 2.264488 1.853000 2.155169 2.141689 1.972829 2.192476 2.006089 1.836362 2.269035 1.925098 2.174655 1.785057 2.490623 2.293235 2.179708 1.976671 1.925120 1.938933 2.135110 1.947812 2.039156 2.101287 1.907563 2.072561 2.103285 2.158776 2.243071 2.115279 2.182720 2.265238 2.244332 2.453362 2.676741 2.944940 2.375067 2.509477 2.499881 2.353906 2.207045 2.068359 2.312406 2.407516 2.333721 2.222869 2.160782 2.060808 2.286349 2.303394 2.324061 2.765197 2.519204 2.538941 2.474891 2.478671 2.969271 2.862350 2.910404 2.859308 2.788641 2.714121 2.962307 2.873836 2.858208 3.166831 3.080819 2.734488 2.931813 3.000608 2.948342 2.940559 2.881681 2.928064 2.777817 2.666202 2.653593 2.829775 2.767166 2.792909 2.698900 2.703601 2.680729 2.664963 2.794106 2.793406 2.681193 2.831282 2.630031 2.718188 2.824684 2.703484 2.716923 2.848803 2.746549 2.809669 2.796332 2.577561 2.694154 2.998345 2.911400 3.004032 2.879225 3.157842 2.980071 3.112645 3.084159 3.149558 3.185831 4.856875 5.230083 5.371966 57.409328 57.406662 57.405036 57.417087 57.408314 57.407047 57.408626 57.408178 57.403136 57.393269 57.390552 57.398065 57.398788 57.392143 57.387308 57.398125 57.385300 57.397854 57.395272 57.400391 57.383926 57.386190 80.069138 105.848344 105.839564 105.841527 1.128839531830D+03 PT11600S 2017-09-24T17:34:49.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13265 0.85888 0.98544 0.91858 1.15701 1.10536 1.06687 0.32399 0.36541 0.27095 1.13263 0.85889 0.98198 0.92398 1.29970 1.07928 0.95699 0.42105 0.34930 0.20052 1.13219 0.85949 0.93603 0.88751 1.13335 1.20966 1.13907 0.30169 0.36385 0.28245 1.15957 0.83053 0.90372 0.56543 1.02100 0.98119 0.95597 0.17490 0.26424 0.01497 1.17424 0.81383 0.71220 0.73805 0.88707 0.85765 0.91243 0.05897 0.09640 0.19182 1.17438 0.81387 0.74189 0.59922 0.77702 0.86771 0.95180 0.00460 0.06141 0.15866 1.17435 0.81393 0.72491 0.51585 0.86506 0.85844 0.85653 0.02536 0.02563 0.02528 1.17431 0.81378 0.75219 0.36743 0.86730 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0.17313 1.17429 0.81390 0.74704 0.54182 0.89096 0.83248 0.93319 0.11645 0.19593 0.16490 1.17431 0.81404 0.74854 0.54098 0.88413 0.83795 0.92475 0.11104 0.20467 0.14523 1.17427 0.81400 0.74508 0.54599 0.90326 0.83263 0.92466 0.15081 0.19752 0.15434 1.17437 0.81399 0.77598 0.26683 0.78519 0.82342 0.96623 0.02079 0.12501 -0.09009 1.17433 0.81422 0.74783 0.58585 0.95615 0.89425 0.76992 0.13765 0.09429 0.08221 1.17419 0.81430 0.72711 0.67593 0.91992 0.88601 0.92945 0.20247 0.15400 0.20700 0.51557 0.24433 0.51794 0.22548 0.51576 0.24226 0.51398 0.24867 0.52342 0.24709 0.52068 0.23342 0.52315 0.22302 0.52185 0.23878 0.51418 0.25662 0.51712 0.26623 0.51521 0.27422 0.51462 0.26079 0.51524 0.27278 0.51724 0.26641 0.51590 0.26664 0.51570 0.26362 0.51527 0.26146 0.51414 0.25958 0.51441 0.24797 0.51470 0.26492 0.51983 0.23191 0.52444 0.23531 0.51589 0.23107 0.52086 0.22902 0.52217 0.26805 0.51909 0.27031 0.51231 0.27790 0.51249 0.25570 0.51215 0.25792 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.185155 -0.204318 -0.245302 0.128482 -0.442645 -0.150564 0.114669 0.550396 0.537853 0.571641 -0.399367 -0.383843 -0.505048 -0.456373 -0.429937 -0.711267 -0.713991 -0.764213 -0.712572 -0.433738 -0.410953 -0.385630 -0.442569 0.338293 -0.256704 -0.690372 0.240101 0.256580 0.241977 0.237353 0.229492 0.245904 0.253828 0.239363 0.229198 0.216655 0.210562 0.224594 0.211979 0.216355 0.217452 0.220684 0.223279 0.226280 0.237621 0.220379 0.248257 0.240248 0.253040 0.250123 0.209783 0.210605 0.209792 0.231811 0.229934 0.00000 -9.96361 -9.96191 -9.92983 -9.91989 -9.91668 -9.91574 -9.91381 -9.91182 -9.91172 -9.91169 -9.90841 -9.90694 -9.89972 -9.89913 -9.89826 -9.89740 -9.89685 -9.89229 -9.87999 -9.87928 -9.87781 -1.10426 -0.97013 -0.95075 -0.79836 -0.77776 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0.24124 0.24295 0.24869 0.25390 0.25867 0.26397 0.26449 0.26993 0.27501 0.27884 0.28180 0.28491 0.28948 0.29364 0.29524 0.29878 0.30498 0.31079 0.31230 0.31727 0.31756 0.32833 0.33494 0.34010 0.34320 0.34700 0.35319 0.35945 0.36519 0.37196 0.37996 0.38063 0.38756 0.38998 0.39290 0.39749 0.40247 0.40412 0.40872 0.41437 0.41915 0.42460 0.43734 0.44221 0.44859 0.44913 0.45130 0.46360 0.46460 0.47389 0.48190 0.48400 0.49216 0.50186 0.50724 0.51570 0.51710 0.52431 0.53696 0.53969 0.55181 0.56565 0.57473 0.58469 0.59921 0.60045 0.61695 0.61862 0.62801 0.63466 0.64166 0.65150 0.65585 0.66756 0.68584 0.71272 0.72278 0.72854 0.73840 0.74113 0.74902 0.76269 0.77184 0.78379 0.81530 0.82771 0.83681 0.84349 0.85294 0.86202 0.87759 0.90220 0.91235 0.91363 0.92292 0.93441 0.93786 0.95464 0.95693 0.97253 0.98042 0.99736 1.01441 1.02603 1.04043 1.04842 1.05842 1.05944 1.06374 1.06938 1.07406 1.07723 1.07979 1.09062 1.09336 1.09442 1.10645 1.12175 1.14496 1.14660 1.14829 1.15783 1.17111 1.17841 1.18955 1.19729 1.21130 1.23737 1.24930 1.25919 1.26518 1.27292 1.28868 1.31272 1.33202 1.37698 1.39395 1.43382 1.47169 1.49715 1.51140 1.54633 1.65780 1.74593 1.80382 22.30892 22.39183 22.49339 22.51064 22.54813 22.56224 22.57214 22.59040 22.60394 22.62117 22.62273 22.63600 22.63931 22.65187 22.66022 22.68426 22.71162 22.72790 22.73071 22.76275 22.78122 22.81848 31.30974 41.47558 41.55120 41.56430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79825 -18.79719 -18.79396 -14.19773 -9.96921 -9.96361 -9.96191 -9.92983 -9.91989 -9.91668 -9.91574 -9.91381 -9.91182 -9.91172 -9.91169 -9.90841 -9.90694 -9.89972 -9.89913 -9.89826 -9.89740 -9.89685 -9.89229 -9.87999 -9.87928 -9.87781 -1.10426 -0.97013 -0.95075 -0.79836 -0.77776 -0.76784 -0.73607 -0.71618 -0.69699 -0.68457 -0.67153 -0.66932 -0.65894 -0.61505 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24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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0.50835 0.25910 0.50832 0.25846 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196220 -0.224625 -0.264013 0.120177 -0.438738 -0.099025 0.134332 0.506386 0.503615 0.506724 -0.374421 -0.395030 -0.488509 -0.436306 -0.406323 -0.697448 -0.700633 -0.749975 -0.701534 -0.415587 -0.396528 -0.374053 -0.397936 0.329283 -0.242292 -0.684784 0.244385 0.251447 0.236233 0.229663 0.237449 0.244347 0.244110 0.226202 0.226232 0.217286 0.205689 0.222514 0.207123 0.215686 0.215468 0.217501 0.216881 0.223310 0.235392 0.214984 0.237182 0.229786 0.250420 0.245295 0.206823 0.208577 0.207706 0.232546 0.233225 0.00000 1.51302313e+00 1.02314193e+00 7.20105690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8457 2.6006 1.8303 4.9903 -142.0096 -163.2696 -149.8113 -10.9736 11.7436 3.9398 9.6872 -11.5728 1.8855 -10.9736 11.7436 3.9398 84.3144 -16.0218 -18.1278 61.6932 67.1629 45.0179 28.5682 -1.6219 14.4672 11.0376 -11054.8184 -5075.1089 -1020.4145 148.8576 222.6469 -108.5332 -62.7244 -120.8044 -65.4226 -2748.5089 -2076.4987 -1054.8581 119.6585 -10.6613 36.6224 0 -1134.5893458 4.673E-9 1.706E-5 7.2022108,-8.6040677,1.4018569,-8.1586028,8.7310465,2.9291348 C01 [X(C22H29N1O3)] 1.5130231 1.0231419 0.7201057 @ 0.000023982 -0.000005953 -0.000031867 -0.000001493 -0.000020434 -0.000015316 0.000004203 -0.000002514 -0.000064094 -0.000014326 0.000042849 0.000058812 -0.000008884 0.000047403 -0.000002720 -0.000009995 -0.000060732 0.000009663 -0.000027835 0.000027829 -0.000011812 -0.000003191 0.000006366 0.000020026 0.000048081 -0.000034589 -0.000015082 0.000021865 -0.000010568 0.000012923 0.000016521 0.000016726 0.000016648 0.000020059 -0.000018451 -0.000014343 0.000008328 -0.000022209 -0.000002880 -0.000034517 0.000007831 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-0.000002003 0.000004242 -0.000002394 -0.000008339 0.000006612 0.000001635 -0.000005464 0.000004923 0.000004351 0.000000916 -0.000003793 0.000008673 -0.000004274 -0.000000873 0.000008030 0.000001316 0.000002120 0.000007731 0.000001639 -0.000008756 0.000004297 0.000005238 0.000001638 -0.000005721 0.000008201 -0.000001512 -0.000000444 0.000001647 -0.000005790 0.000004614 -0.000007145 0.000002812 -0.000020805 0.000005171 0.000000186 -0.000007424 -0.000000734 0.000002420 -0.000004856 0.000002602 -0.000001636 -0.000002768 0.000001211 0.000007478 -0.000006863 326.24029999999976 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000171561 EM64L-G09RevD.01 24-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21081.inp" -scrdir="/scratch/" chk=000171561-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000171561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000038 0.069870 0.023334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.228302e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2290.7387373614 318 740 318 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C22H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:19,26,16,17,18,11,25,12,13,20,21,14,15,22,23,8,10,9,24,6,5,7,4,1,2,3/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)(24,25)/CRV:8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:55O1O1ONCCCC3C3C3CC3C3C3C3CCCCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s2;;s4s5;;s5;s7;s5;s6;s8;s8;s9s12;s9s13;s7;s7;s7;s11;s10;s10;s20;s21;s3s22s23;s3;s25;s5;s6;s11;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2334283 0.1085380 0.0816544 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 116073 LenC2= 18604 LenP2D= 56163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.26D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 303 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1133.95631348389 -1133.78179919189 0.174514291993 -1132.44549986867 1.336299323224 -1134.45405241614 -2.008552547468 -1134.43450792069 0.019544495447 -1134.25821259347 0.176295327219 -1134.56660520219 -0.308392608714 -1134.58519735618 -0.018592153996 -1134.58893630674 -0.003738950555 -1134.58923599979 -0.000299693054 -1134.58925310598 -0.000017106192 -1134.58936432380 -0.000111217819 -1134.58935942725 0.000004896549 -1134.58934767408 0.000011753174 -1134.58937270215 -0.000025028070 -1134.58937421220 -0.000001510054 -1134.58937423367 -0.000000021468 -1134.58937423514 -0.000000001467 -1134.58937423540 -0.000000000263 -1134.58937423545 -0.000000000047 -1134.58937424 20 1.128839402418e+03 -7.222818962573e+03 2.668651448558e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.71D+02 1.03D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 4.84D+02 7.23D+00. 165 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.67D-01 7.99D-02. 165 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 2.97D-04 1.00D-03. 94 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 4.13D-08 1.30D-05. 5 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.94D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.18D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.25D-14 Solved reduced A of dimension 762 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.731 -10.158 233.743 -9.362 7.574 219.600 503.102 -32.971 365.114 -19.468 36.575 516.618 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10001.900S 2017-09-24T18:16:46.000+02:00 -18.79825 -18.79719 -18.79396 -14.19773 -9.96921 -9.96361 -9.96191 -9.92984 -9.91989 -9.91668 -9.91573 -9.91381 -9.91182 -9.91172 -9.91169 -9.90841 -9.90694 -9.89972 -9.89913 -9.89826 -9.89739 -9.89685 -9.89229 -9.87999 -9.87929 -9.87781 -1.10426 -0.97013 -0.95075 -0.79836 -0.77776 -0.76784 -0.73608 -0.71618 -0.69699 -0.68457 -0.67153 -0.66932 -0.65894 -0.61505 -0.61295 -0.61029 -0.58468 -0.57867 -0.55527 -0.54257 -0.53680 -0.52757 -0.51123 -0.48969 -0.48770 -0.47370 -0.46611 -0.44922 -0.43718 -0.43484 -0.43071 -0.42093 -0.40935 -0.40598 -0.40479 -0.39237 -0.38757 -0.38567 -0.38465 -0.38037 -0.37084 -0.36516 -0.36090 -0.35728 -0.35505 -0.34792 -0.34388 -0.33738 -0.33112 -0.32583 -0.32554 -0.32216 -0.31467 -0.31373 -0.31176 -0.30670 -0.30351 -0.29931 -0.28423 -0.28271 -0.27917 -0.27306 -0.27074 -0.26490 -0.24423 -0.23489 -0.23340 -0.22028 -0.21065 -0.19454 -0.11994 -0.04839 -0.03754 -0.03403 -0.02457 0.04762 0.05432 0.07048 0.07639 0.08224 0.08350 0.08773 0.08929 0.09108 0.09941 0.10772 0.11007 0.11479 0.12104 0.12578 0.12739 0.13140 0.13641 0.14364 0.14660 0.15047 0.15177 0.15648 0.15782 0.15809 0.15994 0.16283 0.16819 0.16914 0.16995 0.17426 0.17871 0.17974 0.18085 0.18183 0.18654 0.19016 0.19585 0.19809 0.20486 0.21104 0.21375 0.21549 0.21990 0.22641 0.24061 0.24124 0.24296 0.24869 0.25390 0.25868 0.26397 0.26449 0.26993 0.27501 0.27884 0.28181 0.28491 0.28948 0.29363 0.29524 0.29877 0.30498 0.31078 0.31231 0.31726 0.31757 0.32833 0.33494 0.34010 0.34320 0.34699 0.35319 0.35945 0.36519 0.37197 0.37996 0.38062 0.38757 0.38999 0.39291 0.39750 0.40247 0.40412 0.40872 0.41438 0.41916 0.42459 0.43735 0.44221 0.44860 0.44912 0.45130 0.46359 0.46460 0.47389 0.48191 0.48399 0.49216 0.50186 0.50724 0.51571 0.51710 0.52430 0.53694 0.53969 0.55180 0.56564 0.57472 0.58468 0.59921 0.60045 0.61694 0.61863 0.62801 0.63465 0.64166 0.65150 0.65586 0.66757 0.68583 0.71271 0.72278 0.72855 0.73839 0.74113 0.74901 0.76268 0.77183 0.78379 0.81530 0.82770 0.83680 0.84349 0.85293 0.86202 0.87759 0.90220 0.91235 0.91363 0.92293 0.93442 0.93786 0.95464 0.95693 0.97253 0.98042 0.99736 1.01440 1.02604 1.04043 1.04841 1.05843 1.05944 1.06374 1.06938 1.07406 1.07723 1.07978 1.09062 1.09336 1.09442 1.10645 1.12175 1.14496 1.14660 1.14830 1.15784 1.17112 1.17841 1.18955 1.19729 1.21130 1.23736 1.24930 1.25919 1.26518 1.27292 1.28868 1.31273 1.33202 1.37698 1.39395 1.43382 1.47169 1.49715 1.51140 1.54634 1.65780 1.74592 1.80381 22.30892 22.39183 22.49339 22.51064 22.54813 22.56224 22.57214 22.59040 22.60394 22.62117 22.62273 22.63600 22.63931 22.65187 22.66022 22.68426 22.71161 22.72791 22.73071 22.76275 22.78122 22.81848 31.30974 41.47558 41.55120 41.56430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.196215 -0.224598 -0.264000 0.120179 -0.438891 -0.099138 0.134424 0.506452 0.503691 0.506694 -0.374351 -0.395036 -0.488528 -0.436383 -0.406332 -0.697439 -0.700757 -0.750032 -0.701567 -0.415579 -0.396375 -0.374042 -0.397936 0.329216 -0.242272 -0.684799 0.244449 0.251499 0.236218 0.229658 0.237448 0.244346 0.244103 0.226210 0.226220 0.217278 0.205686 0.222530 0.207143 0.215718 0.215473 0.217522 0.216905 0.223314 0.235397 0.214995 0.237158 0.229745 0.250417 0.245305 0.206811 0.208582 0.207709 0.232547 0.233229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.196215 -0.224598 -0.264000 0.120179 -0.194443 0.152361 0.134424 0.506452 0.503691 0.506694 0.091525 -0.157587 -0.244182 -0.192279 -0.180122 -0.048255 -0.055365 -0.100132 -0.027862 -0.178421 -0.166631 -0.123625 -0.152631 0.329216 0.173121 -0.011313 0.00000 1.54651120e+00 -1.02198160e+00 -6.47132423e-01 3.30731306e+02 -1.01577431e+01 2.33742871e+02 -9.36204967e+00 7.57443869e+00 2.19599935e+02 -6.8769 -5.4102 -0.0008 -0.0007 -0.0003 7.2241 16.7558 20.5983 34.3103 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8495 20.5306 34.2648 35.6559 42.3685 51.6444 59.5186 62.0867 75.4008 92.8738 101.6407 120.0236 131.8335 158.9658 171.5021 181.4699 197.7192 205.9504 217.1173 242.3586 243.3705 249.9369 260.4112 278.9258 291.3202 309.5451 320.4532 329.4835 346.0899 354.9293 384.9183 395.9595 405.5096 412.2300 435.2411 443.3500 454.9178 512.7026 535.8776 538.3879 564.7209 585.2622 630.0875 636.2290 641.8068 671.1506 682.4342 732.9616 748.6778 768.6458 770.1933 797.6279 813.8226 829.0210 833.3455 835.1623 843.3455 846.0439 854.6926 866.5238 903.9482 916.1546 919.7567 930.9854 936.6679 941.4155 960.3033 965.1181 972.9887 1003.3990 1008.9882 1019.1074 1022.7410 1025.1798 1037.0532 1058.3156 1092.2550 1109.2297 1114.2709 1115.2992 1121.5049 1129.8226 1136.3456 1180.8460 1190.0356 1201.3597 1206.9241 1209.0448 1215.7473 1216.0840 1227.0961 1233.7769 1258.9702 1263.2653 1267.4741 1273.0654 1289.7249 1305.6822 1320.1825 1327.9693 1339.3110 1364.9163 1372.6114 1374.3709 1376.4508 1385.6891 1399.8889 1402.1029 1403.2708 1409.9561 1420.2896 1432.3721 1459.5987 1460.5393 1460.9185 1465.0580 1468.5444 1477.1019 1477.2176 1478.2724 1486.4318 1487.4380 1487.6152 1495.3755 1502.5214 1505.5551 1576.2461 1580.4116 1619.5404 1623.4365 2952.6781 2971.3648 2972.3334 2977.4930 2984.9588 2997.5012 3003.7125 3005.2337 3010.7131 3054.4241 3065.6078 3066.7597 3067.2271 3069.3431 3075.7304 3078.5843 3081.8837 3083.6665 3089.6318 3095.0121 3106.5024 3119.0928 3119.5513 3127.2112 3128.3699 3142.5314 3160.4939 3161.9629 3166.8151 3.1235 4.2632 4.2541 4.7513 4.7277 3.5150 3.8426 4.7711 3.7017 3.1383 3.8046 1.7786 4.0142 5.4704 3.6481 3.2246 2.2185 1.6362 1.4905 1.4580 2.0423 2.1148 1.2980 3.0260 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