Gaussian 09 GINC-KIMIK2027 CBGUSER 000083119 EM64L-G09RevD.01 12-Jun-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 384.3010999999997 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,26,28,27,29,14,16,15,17,22,24,23,25,6,7,30,31,18,19,20,21,5,3,4,1,2/E:(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)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57OONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s20;s21;s22;s23;s24;s25;s3s26s28;s4s27s29;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s29;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5906.inp" -scrdir="/scratch/" chk=000083119.chk nprocshared=4 mem=7GB #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 000083119 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 16 16 14 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 0 0 0 0 0 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 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 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 R57 R58 R59 R60 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 18 20 19 21 30 54 55 31 56 57 6 7 8 9 10 12 11 13 32 33 34 35 36 37 14 38 15 39 16 40 17 41 18 42 19 43 18 44 19 45 22 24 23 25 26 46 27 47 28 48 29 49 30 50 31 51 30 52 31 53 1.361 1.3849 1.361 1.3848 1.4103 1.0114 1.0113 1.4104 1.0113 1.0113 1.4911 1.5652 1.5693 1.5755 1.3948 1.3949 1.3593 1.3594 1.0983 1.0969 1.0964 1.097 1.0961 1.0978 1.3949 1.0866 1.3949 1.0841 1.3948 1.0843 1.3948 1.0807 1.3949 1.0869 1.3949 1.087 1.3948 1.0867 1.3948 1.0868 1.3831 1.3831 1.3831 1.3831 1.3949 1.0861 1.395 1.086 1.3948 1.0858 1.395 1.0857 1.3948 1.087 1.3947 1.087 1.3949 1.0869 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 19 30 30 54 31 31 56 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 32 32 33 5 5 5 35 35 36 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 22 2 2 23 20 20 26 21 21 27 20 20 28 21 21 29 22 22 30 23 23 31 24 24 30 25 25 31 3 3 26 4 4 27 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 20 21 54 55 55 56 57 57 7 8 9 8 9 9 10 12 12 11 13 13 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 15 39 39 16 40 40 17 41 41 18 42 42 19 43 43 18 44 44 19 45 45 14 16 16 15 17 17 22 24 24 23 25 25 26 46 46 27 47 47 28 48 48 29 49 49 30 50 50 31 51 51 30 52 52 31 53 53 26 28 28 27 29 29 117.6974 117.6981 120.0372 120.0346 119.9281 120.0271 120.0328 119.94 112.4325 108.5299 115.615 111.8073 104.5816 103.5671 120.0129 119.9866 120.0004 117.3055 117.2884 125.4061 110.029 112.3683 112.9941 106.4585 106.0913 108.5082 111.2488 112.7961 111.0153 107.5937 107.0373 106.86 119.9973 121.3536 118.649 117.292 123.4323 119.2756 120.0008 123.0006 116.9986 117.2982 126.1492 116.552 120.0022 118.3671 121.6159 120.0086 118.3607 121.6165 120.0053 119.7194 120.2753 120.0029 119.7312 120.2658 119.9596 120.0465 119.9939 119.9632 120.0446 119.9922 119.1513 119.1414 121.7073 119.1483 119.1381 121.7136 119.149 122.2575 118.5772 119.1439 122.2589 118.5811 119.1452 120.9207 119.9341 119.1405 120.9278 119.9317 119.9957 119.312 120.6916 119.9974 119.3037 120.6981 119.9973 119.2987 120.704 119.9959 119.2963 120.7078 119.9777 120.0169 120.0055 119.9779 120.0133 120.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D141 D142 20 20 18 18 21 21 19 19 54 54 55 55 56 56 57 57 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 38 38 7 7 39 39 6 6 40 40 7 7 41 41 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 1 1 24 24 1 1 22 22 2 2 25 25 2 2 23 23 20 20 46 46 21 21 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 53 1 1 1 1 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 18 18 20 20 19 19 21 21 30 30 30 30 31 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 14 16 22 24 15 17 23 25 26 28 26 28 27 29 27 29 10 12 10 12 10 12 11 13 11 13 11 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 16 40 16 40 15 39 15 39 17 41 17 41 18 42 18 42 19 43 19 43 18 44 18 44 19 45 19 45 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 26 46 26 46 28 48 28 48 27 47 27 47 29 49 29 49 30 50 30 50 31 51 31 51 30 52 30 52 31 53 31 53 3 28 3 28 4 29 4 29 3 26 3 26 4 27 4 27 44.9943 -134.9501 45.0041 -134.9897 44.9953 -134.9514 45.0033 -134.9913 -0.0797 179.9392 -179.9422 0.0767 -179.9498 0.0808 -0.0918 179.9389 -59.9964 120.0463 64.2147 -115.7426 -179.9953 0.0474 -60.0031 120.0378 177.6191 -2.3399 66.2017 -113.7574 56.9849 175.4168 -61.3855 -178.4328 -60.0009 63.1968 -66.3774 52.0545 175.2522 -61.8042 59.208 179.1079 174.0023 -64.9855 54.9143 56.7671 177.7793 -62.3209 -179.9582 -0.0385 -0.0009 179.9188 179.9633 0.0136 0.006 -179.9437 -179.9646 0.1332 -0.0093 -179.9115 179.9626 -0.3111 0.0072 179.7335 0.0009 178.6216 -179.9209 -1.3002 0.0089 178.6626 179.9153 -1.431 -0.0111 179.9728 179.9416 -0.0746 -0.0048 179.8973 -179.7578 0.1444 -179.9505 -0.006 1.4747 -178.5808 -179.9539 -0.0072 1.4373 -178.616 179.9555 0.0111 -0.0283 -179.9727 179.9518 0.0051 0.0502 -179.8965 -179.9836 1.5031 0.01 -178.5032 179.9899 0.0179 -0.0038 -179.9757 -179.9872 1.4942 0.0072 -178.5113 179.9911 0.0208 -0.0033 -179.9737 -0.0114 -179.6959 178.5568 -1.1276 -0.0049 -179.6898 178.5685 -1.1164 -0.0011 -179.9971 179.9712 -0.0249 -0.003 -179.9896 179.9677 -0.0189 -179.9743 0.0068 -0.2943 179.6868 -179.9707 -0.0013 -0.2901 179.6792 179.9806 -0.0005 -0.0234 179.9955 179.9746 0.0053 -0.0389 179.9917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 342 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 22191 LenP2D= 66053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.20D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00242 0.00280 0.00423 0.00539 0.01531 0.01551 0.01555 0.01556 0.01589 0.01717 0.01904 0.01966 0.01969 0.01976 0.02035 0.02144 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02159 0.02162 0.02166 0.02172 0.02175 0.02182 0.02189 0.02190 0.02197 0.02212 0.02227 0.02234 0.02242 0.02244 0.02265 0.02270 0.02298 0.02336 0.02354 0.02398 0.02454 0.02606 0.02973 0.05271 0.05327 0.05402 0.05594 0.05606 0.05679 0.06570 0.14621 0.15416 0.15729 0.15866 0.15893 0.15982 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16007 0.16019 0.16032 0.16033 0.16072 0.16097 0.16221 0.16626 0.17076 0.20648 0.21681 0.21993 0.22013 0.22084 0.22662 0.22928 0.22982 0.23023 0.23362 0.23936 0.24020 0.24194 0.24481 0.24715 0.24967 0.24994 0.25016 0.25231 0.25466 0.25828 0.26029 0.26177 0.27883 0.30525 0.33563 0.33897 0.33953 0.34042 0.34069 0.34114 0.34317 0.35141 0.35157 0.35158 0.35170 0.35182 0.35185 0.35199 0.35219 0.35251 0.35264 0.35280 0.35304 0.35315 0.35514 0.35632 0.36248 0.41513 0.42188 0.42403 0.42486 0.42614 0.42759 0.43266 0.43437 0.43907 0.43953 0.44548 0.45730 0.45747 0.45752 0.45762 0.45823 0.46331 0.46468 0.46476 0.46493 0.46501 0.46546 0.46681 0.47106 0.47241 0.47713 0.48263 0.48657 0.48827 0.49895 0.51111 0.52479 0.53410 0.55941 RFO step: Lambda=-1.09113191D-08. 1 2 0.00044023 0.00000008 0.00000004 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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 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 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 D141 D142 2.67621 2.69522 2.67616 2.69509 2.64226 1.91839 1.91851 2.64233 1.91851 1.91838 2.92928 2.92939 2.94473 2.94487 2.68409 2.67977 2.68412 2.67973 2.08709 2.09000 2.08747 2.08997 2.08747 2.08707 2.66378 2.07226 2.66378 2.07224 2.66727 2.06750 2.66726 2.06747 2.67519 2.06769 2.67525 2.06768 2.66681 2.06807 2.66679 2.06806 2.67009 2.66429 2.67016 2.66432 2.66152 2.06947 2.66153 2.06946 2.66348 2.06811 2.66345 2.06810 2.69552 2.07278 2.69548 2.07278 2.69318 2.07253 2.69314 2.07253 2.09522 2.09627 2.10999 2.10916 2.06402 2.10910 2.11004 2.06402 1.92161 1.87486 1.95846 1.95854 1.87482 1.87628 2.08448 2.14778 2.04974 2.08430 2.14788 2.04982 1.90987 1.94434 1.95037 1.88206 1.87961 1.89522 1.94430 1.95037 1.90996 1.89526 1.88197 1.87961 2.12991 2.07934 2.07390 2.12993 2.07918 2.07403 2.12058 2.09703 2.06557 2.12046 2.09705 2.06567 2.07937 2.10217 2.10162 2.07928 2.10230 2.10158 2.08987 2.11889 2.07442 2.08995 2.11886 2.07436 2.16596 2.01964 2.09688 2.16639 2.01916 2.09690 2.12724 2.05373 2.09799 2.12807 2.05287 2.09797 2.09215 2.09300 2.09802 2.09207 2.09321 2.09789 2.09521 2.07790 2.11005 2.09525 2.07782 2.11009 2.10767 2.08608 2.08939 2.10775 2.08600 2.08940 2.10554 2.08778 2.08986 2.10554 2.08782 2.08983 2.10724 2.10822 2.06772 2.10728 2.10820 2.06770 0.27834 -2.90360 1.03384 -2.20620 0.28458 -2.89844 1.02459 -2.21605 0.00263 -3.13526 3.13784 -0.00006 3.13693 -0.00080 0.00282 -3.13491 -0.90632 2.28875 1.23113 -1.85698 -2.99353 0.20154 -0.90633 2.28891 -2.99364 0.20160 1.23100 -1.85694 0.97776 3.05726 -1.10245 3.09217 -1.11151 1.01196 -1.13334 0.94616 3.06963 -1.11226 1.01123 3.09150 3.05659 -1.10311 0.97716 0.94542 3.06890 -1.13400 -3.08703 0.06495 0.00405 -3.12715 3.08990 -0.05626 0.00079 3.13782 -3.08683 0.06519 0.00410 -3.12707 3.08962 -0.05641 0.00069 3.13784 -0.00287 3.13053 3.12836 -0.02142 -0.00279 3.13019 3.12840 -0.02180 -0.00674 3.14050 3.13935 0.00339 -0.00670 3.14070 3.13925 0.00347 3.09635 -0.00321 -0.03705 -3.13661 3.09506 -0.00336 -0.03793 -3.13635 -3.09505 0.00792 0.04105 -3.13917 -3.09392 0.00802 0.04201 -3.13924 3.05426 -0.08044 0.01356 -3.12113 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-0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00002 0.00000 2.67620 2.69522 2.67610 2.69504 2.64225 1.91839 1.91851 2.64232 1.91851 1.91838 2.92926 2.92939 2.94472 2.94486 2.68408 2.67978 2.68410 2.67976 2.08709 2.08999 2.08747 2.08998 2.08747 2.08707 2.66376 2.07227 2.66379 2.07224 2.66726 2.06750 2.66722 2.06748 2.67520 2.06768 2.67524 2.06768 2.66681 2.06807 2.66680 2.06806 2.67010 2.66428 2.67014 2.66434 2.66150 2.06946 2.66153 2.06946 2.66347 2.06811 2.66343 2.06810 2.69552 2.07278 2.69547 2.07278 2.69318 2.07253 2.69315 2.07253 2.09531 2.09629 2.11000 2.10916 2.06401 2.10911 2.11004 2.06402 1.92159 1.87489 1.95850 1.95850 1.87482 1.87629 2.08448 2.14781 2.04972 2.08434 2.14786 2.04980 1.90990 1.94433 1.95035 1.88206 1.87962 1.89520 1.94430 1.95036 1.90995 1.89528 1.88199 1.87959 2.12991 2.07935 2.07388 2.12994 2.07920 2.07400 2.12059 2.09702 2.06556 2.12047 2.09702 2.06568 2.07938 2.10216 2.10161 2.07928 2.10228 2.10159 2.08987 2.11888 2.07442 2.08997 2.11887 2.07434 2.16600 2.01963 2.09686 2.16640 2.01916 2.09689 2.12727 2.05372 2.09797 2.12805 2.05291 2.09795 2.09216 2.09298 2.09802 2.09208 2.09320 2.09788 2.09521 2.07791 2.11004 2.09525 2.07781 2.11010 2.10767 2.08608 2.08940 2.10775 2.08599 2.08940 2.10556 2.08777 2.08985 2.10554 2.08782 2.08982 2.10725 2.10822 2.06771 2.10729 2.10820 2.06769 0.27860 -2.90336 1.03412 -2.20600 0.28438 -2.89860 1.02485 -2.21578 0.00265 -3.13522 3.13779 -0.00007 3.13699 -0.00076 0.00280 -3.13495 -0.90669 2.28829 1.23072 -1.85749 -2.99390 0.20107 -0.90600 2.28931 -2.99331 0.20201 1.23136 -1.85651 0.97776 3.05728 -1.10248 3.09213 -1.11153 1.01190 -1.13340 0.94611 3.06954 -1.11201 1.01150 3.09174 3.05684 -1.10283 0.97741 0.94572 3.06923 -1.13371 -3.08717 0.06484 0.00401 -3.12716 3.08997 -0.05611 0.00076 3.13787 -3.08680 0.06521 0.00407 -3.12711 3.08961 -0.05647 0.00074 3.13785 -0.00282 3.13052 3.12838 -0.02146 -0.00282 3.13023 3.12839 -0.02174 -0.00664 3.14053 3.13936 0.00334 -0.00672 3.14065 3.13929 0.00346 3.09634 -0.00320 -0.03701 -3.13654 3.09518 -0.00329 -0.03788 -3.13635 -3.09511 0.00783 0.04105 -3.13919 -3.09401 0.00797 0.04196 -3.13925 3.05420 -0.08047 0.01360 -3.12108 -3.05081 0.08313 -0.00603 3.12792 3.05383 -0.08055 0.01379 -3.12059 -3.05049 0.08343 -0.00615 3.12777 -0.00942 3.14153 3.12524 -0.00700 -0.00950 3.14157 3.12486 -0.00725 -0.00580 3.13803 -3.13960 0.00423 -0.00586 3.13797 -3.13964 0.00419 -3.14016 -0.00221 -0.00795 3.13000 -3.14015 -0.00231 -0.00805 3.12978 -3.13540 0.00984 0.00395 -3.13400 -3.13534 0.01000 0.00401 -3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000004 0.001730 0.000440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.535336e-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 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 18 20 19 21 30 54 55 31 56 57 6 7 8 9 10 12 11 13 32 33 34 35 36 37 14 38 15 39 16 40 17 41 18 42 19 43 18 44 19 45 22 24 23 25 26 46 27 47 28 48 29 49 30 50 31 51 30 52 31 53 1.4162 1.4262 1.4162 1.4262 1.3982 1.0152 1.0152 1.3983 1.0152 1.0152 1.5501 1.5502 1.5583 1.5584 1.4204 1.4181 1.4204 1.4181 1.1044 1.106 1.1046 1.106 1.1046 1.1044 1.4096 1.0966 1.4096 1.0966 1.4115 1.0941 1.4115 1.0941 1.4156 1.0942 1.4157 1.0942 1.4112 1.0944 1.4112 1.0944 1.4129 1.4099 1.413 1.4099 1.4084 1.0951 1.4084 1.0951 1.4095 1.0944 1.4094 1.0944 1.4264 1.0969 1.4264 1.0969 1.4252 1.0967 1.4251 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 19 30 30 54 31 31 56 6 6 6 7 7 8 5 5 10 5 5 11 5 5 5 32 32 33 5 5 5 35 35 36 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 1 1 14 2 2 15 1 1 22 2 2 23 20 20 26 21 21 27 20 20 28 21 21 29 22 22 30 23 23 31 24 24 30 25 25 31 3 3 26 4 4 27 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 20 21 54 55 55 56 57 57 7 8 9 8 9 9 10 12 12 11 13 13 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 15 39 39 16 40 40 17 41 41 18 42 42 19 43 43 18 44 44 19 45 45 14 16 16 15 17 17 22 24 24 23 25 25 26 46 46 27 47 47 28 48 48 29 49 49 30 50 50 31 51 51 30 52 52 31 53 53 26 28 28 27 29 29 120.0471 120.1072 120.8934 120.8461 118.2596 120.8426 120.8965 118.2595 110.1003 107.4218 112.2118 112.216 107.4195 107.503 119.4321 123.0589 117.4415 119.4218 123.0644 117.446 109.4276 111.4027 111.7478 107.834 107.6935 108.5883 111.4002 111.7478 109.4328 108.5903 107.829 107.6938 122.0347 119.1372 118.8255 122.036 119.1282 118.8332 121.5001 120.1507 118.3487 121.4935 120.1519 118.3542 119.1391 120.4453 120.4139 119.1338 120.4526 120.4117 119.7405 121.4034 118.8554 119.7455 121.4015 118.8522 124.1005 115.7168 120.1425 124.1247 115.6893 120.1436 121.8821 117.6703 120.2058 121.9297 117.6209 120.2047 119.8711 119.9202 120.2074 119.8667 119.932 120.2 120.0467 119.0546 120.8972 120.0488 119.0503 120.8994 120.7608 119.5236 119.7134 120.7653 119.5189 119.7136 120.6386 119.621 119.7403 120.6383 119.6233 119.7383 120.7362 120.7919 118.4715 120.7383 120.7907 118.4706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D140 D141 20 20 18 18 21 21 19 19 54 54 55 55 56 56 57 57 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 38 38 7 7 39 39 6 6 40 40 7 7 41 41 10 10 42 42 11 11 43 43 12 12 44 44 13 13 45 45 1 1 24 24 1 1 22 22 2 2 25 25 2 2 23 23 20 20 46 46 21 21 47 47 20 20 48 48 21 21 49 49 22 22 50 50 23 23 51 51 24 24 52 52 25 25 53 1 1 1 1 2 2 2 2 3 3 3 3 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 18 18 20 20 19 19 21 21 30 30 30 30 31 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 14 16 22 24 15 17 23 25 26 28 26 28 27 29 27 29 10 12 10 12 10 12 11 13 11 13 11 13 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 38 14 38 16 40 16 40 15 39 15 39 17 41 17 41 18 42 18 42 19 43 19 43 18 44 18 44 19 45 19 45 1 16 1 16 2 17 2 17 1 14 1 14 2 15 2 15 26 46 26 46 28 48 28 48 27 47 27 47 29 49 29 49 30 50 30 50 31 51 31 51 30 52 30 52 31 53 31 53 3 28 3 28 4 29 4 29 3 26 3 26 4 27 4 15.9475 -166.3639 59.2347 -126.4062 16.3052 -166.0682 58.7049 -126.9701 0.1508 -179.6374 179.7848 -0.0033 179.7326 -0.0459 0.1615 -179.617 -51.9285 131.136 70.5387 -106.3969 -171.5168 11.5477 -51.9291 131.1449 -171.5232 11.5508 70.5314 -106.3946 56.0216 175.1682 -63.1658 177.1684 -63.6851 57.981 -64.9357 54.2108 175.8769 -63.7279 57.9389 177.13 175.1295 -63.2037 55.9874 54.1685 175.8353 -64.9736 -176.8739 3.7211 0.2322 -179.1727 177.0382 -3.2235 0.0455 179.7838 -176.8624 3.7351 0.2349 -179.1677 177.0223 -3.232 0.0394 179.7851 -0.1647 179.3659 179.2421 -1.2274 -0.1599 179.3468 179.2443 -1.249 -0.3859 179.9372 179.8712 0.1943 -0.3839 179.9489 179.866 0.1988 177.408 -0.1838 -2.1227 -179.7145 177.3339 -0.1928 -2.1729 -179.6997 -177.3331 0.4536 2.352 -179.8612 -177.2687 0.4594 2.4069 -179.865 174.996 -4.6088 0.7771 -178.8276 -174.7996 4.7601 -0.3417 179.2179 174.9722 -4.6145 0.7908 -178.7959 -174.7805 4.7812 -0.3531 179.2086 -0.5401 179.9956 179.0635 -0.4008 -0.544 179.9985 179.0416 -0.4159 -0.3356 179.7937 -179.887 0.2423 -0.3364 179.793 -179.8899 0.2395 -179.9187 -0.1257 -0.4554 179.3375 -179.9173 -0.1337 -0.4609 179.3227 -179.6428 0.5644 0.2278 -179.565 -179.6418 0.5748 0.2287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 384.3010999999997 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0.03077 -0.04174 0.05590 0.05786 0.04865 -0.02074 -0.02382 -0.04343 0.05417 0.00773 0.02939 0.03742 0.03396 -0.08386 0.01056 0.01638 0.00241 0.00011 0.00000 -0.01932 0.02216 -0.00950 -0.05002 0.03517 0.00861 0.00859 -0.00601 0.00653 -0.02029 0.00013 -0.01301 0.01713 0.01897 0.01713 0.01023 0.02446 -0.02505 0.00859 -0.01413 0.02421 0.03572 0.03349 -0.00348 0.03005 0.06103 -0.03775 0.02485 -0.03878 -0.03118 0.05607 -0.09775 0.12598 -0.03105 -0.01856 0.06219 -0.03827 -0.00304 -0.03095 0.05222 -0.01581 0.01580 0.04132 0.00248 0.00186 -0.01247 0.00591 -0.01180 -0.02701 0.00434 0.01975 0.01361 -0.05108 -0.01637 -0.01499 0.02813 -0.01485 -0.03567 0.06022 -0.00860 0.02151 -0.00281 -0.01764 -0.00542 -0.03109 -0.06599 0.05790 -0.11487 0.04178 0.12967 0.02281 -0.01905 -0.05044 0.00206 0.00562 0.05450 0.00531 0.03736 -0.01569 -0.04561 -0.02609 0.01744 -0.01391 -0.01844 0.20275 -0.25491 -0.07177 0.01242 0.10514 0.10879 0.23974 0.38873 -0.18569 -0.19972 -0.10794 -0.22099 0.24298 0.12808 0.02314 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-0.56958 -0.67565 0.55890 0.21358 0.45338 0.39748 -0.40919 -0.21223 -0.06690 0.15129 0.17599 0.46631 -0.52215 0.14563 -0.18534 -0.03446 -0.26014 -0.22991 -0.56249 0.47574 0.19858 0.04534 -0.17845 0.08685 0.01295 -0.06671 0.02886 -0.10896 -0.10835 -0.09473 -0.05843 -0.01599 0.14961 0.21812 -0.43501 0.09352 0.32061 -0.17696 0.07811 0.19672 0.01328 -0.08780 0.10027 -0.03367 0.03044 0.08890 -0.05886 0.00630 0.15825 -0.36155 0.34819 -0.20720 -0.14019 -0.05298 -0.03108 0.00878 0.04872 0.04939 -0.04654 -0.01690 0.00964 -0.00792 0.00666 -0.02441 -0.02959 -0.00531 0.00218 -0.00684 -0.01187 0.00119 0.00316 -0.00338 -0.00016 0.01734 -0.01616 0.00459 -0.00076 -0.00236 -0.00429 0.00241 -0.00536 -0.00308 0.00521 0.00599 -0.00111 0.00059 -0.00718 -0.02495 0.00260 -0.00337 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 56 H 1S 2S 57 H 1S 2S 1 -0.0183 -5.0641 0.0240 5.0642 -190.2692 -139.0761 -175.4743 -0.7497 16.5249 0.1761 -21.9960 29.1971 -7.2011 -0.7497 16.5249 0.1761 3.1875 -241.1720 0.1343 -1.7671 -137.0816 0.6871 0.0682 13.8630 0.2488 -81.0972 -14043.5247 -7069.0126 -996.4186 -6.9504 777.3563 -7.9541 5.9867 -74.4564 0.4793 -3213.7740 -2492.5304 -1559.6303 -0.8568 283.1863 0.2741 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.3010999999997 AuxInfo=1/0/N:8,9,10,12,11,13,26,28,27,29,14,16,15,17,22,24,23,25,6,7,30,31,18,19,20,21,5,3,4,1,2/E:(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)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57OONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s20;s21;s22;s23;s24;s25;s3s26s28;s4s27s29;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s29;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1562118 0.0632860 0.0483272 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= 333 333 333 333 333 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 28441 NPrTT= 145720 LenC2= 20869 LenP2D= 61955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.40D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 326 328 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1302.11592511199 -1302.28971055001 -0.173785438025 -1302.53804272609 -0.248332176076 -1301.66493376944 0.873108956651 -1302.53829766842 -0.873363898984 -1302.64332494643 -0.105027278004 -1302.64369706560 -0.000372119167 -1302.64377210721 -0.000075041612 -1302.64377709289 -0.000004985679 -1302.64367543950 0.000101653389 -1302.64369386125 -0.000018421758 -1302.64369152687 0.000002334383 -1302.64369419968 -0.000002672808 -1302.64369426662 -0.000000066944 -1302.64369426692 -0.000000000295 -1302.64369426710 -0.000000000181 -1302.64369426713 -0.000000000033 -1302.64369427 17 1.298104305151e+03 -8.596595277396e+03 3.214129362380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 939524096 MDV= 939256003 LenX= 939256003 LenY= 939124518 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. -7.21776919e-03 -1.99238026e+00 9.45300735e-03 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 8 8 7 7 6 6 6 6 6 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 0.039130063 0.009158779 -0.014638321 -0.039592848 0.008632305 0.014448679 0.000393122 0.009147582 -0.002031782 -0.000565344 0.009250017 0.001978084 -0.033185853 0.035515569 0.003775197 -0.010712087 0.008967691 -0.011517718 0.079241507 0.051298316 0.003415345 0.004630715 -0.002744866 -0.001983152 0.007676587 -0.005717750 0.001602555 0.005940128 -0.007131779 0.005943187 -0.022239899 -0.028535091 -0.019393887 0.009721181 -0.001922008 -0.005077021 -0.035352582 -0.009634783 0.024639106 -0.008371282 -0.000024319 0.016390218 0.005525262 -0.004465764 -0.020752802 0.009527272 0.001371198 -0.010307274 -0.014056805 0.000525244 0.014339687 -0.017743392 0.010287538 0.001019090 0.017953966 0.010633472 -0.001180555 -0.000983188 0.006774690 0.000529401 0.000978323 0.006925661 -0.000388999 -0.015019980 -0.016358530 -0.007840028 0.015118219 -0.016436681 0.007792679 0.014311505 -0.002871467 0.008198069 -0.014236090 -0.003163925 -0.008210812 -0.012436367 0.004141860 -0.009159027 0.012493475 0.004379623 0.009233593 0.013757896 0.004453074 0.005274086 -0.013867178 0.004423580 -0.005315676 -0.001910427 -0.036861405 0.010001779 0.002101635 -0.036929416 -0.010006216 0.004678839 0.001011345 -0.003349827 -0.005671724 0.001449371 -0.000215320 -0.000004388 -0.003869925 0.004644720 0.005551118 0.003909975 -0.000720434 -0.000721627 -0.004015004 -0.004697090 -0.003822007 -0.000375278 0.004081349 -0.005076420 0.000718105 0.003802805 0.005989826 0.001296105 -0.003666233 -0.004959360 0.004795987 -0.001820025 0.006760666 0.005530752 0.000933875 0.004206127 -0.005542545 0.001257225 -0.004853920 -0.005933476 -0.001029909 0.005201496 -0.002078031 -0.003659293 -0.005693971 -0.002572812 0.003555185 -0.002668360 0.005793795 -0.001820106 0.002639601 0.005802716 0.001831525 0.002949855 0.005376833 0.000703809 -0.003027071 0.005398580 -0.000721423 -0.004352314 -0.004372465 -0.001693630 0.004383293 -0.004354198 0.001691889 0.004030750 -0.003683410 0.003299427 -0.003931575 -0.003683328 -0.003237222 -0.001179570 -0.003445591 0.000175941 0.000995727 -0.003360163 0.001429218 -0.000950727 -0.003368680 -0.001414263 0.001298203 -0.003517073 -0.000139682 0.079241507 0.012909655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1302.68739420736 -1302.68741291693 -0.000018709578 -1302.68741254764 0.000000369294 -1302.68741302764 -0.000000480004 -1302.68741303339 -0.000000005741 -1302.68741303840 -0.000000005014 -1302.68741303859 -0.000000000192 -1302.68741303863 -0.000000000042 -1302.68741304 8 1.295978943639e+03 -8.373673865062e+03 3.104102123491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416140 IEndB= 416140 NGot= 939524096 MDV= 939256003 LenX= 939256003 LenY= 939124518 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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 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 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 -18.785957 -18.785930 -14.007469 -14.007390 -9.954852 -9.954836 -9.950495 -9.950402 -9.948403 -9.948390 -9.918261 -9.904281 -9.904227 -9.902404 -9.902380 -9.902344 -9.902299 -9.901256 -9.901194 -9.899664 -9.899636 -9.895613 -9.895600 -9.895574 -9.895523 -9.894695 -9.894674 -9.893614 -9.893603 -9.878343 -9.878332 -0.965145 -0.965132 -0.839634 -0.839551 -0.780495 -0.769292 -0.760406 -0.755047 -0.726285 -0.677765 -0.676197 -0.674688 -0.672337 -0.668384 -0.662138 -0.641128 -0.636363 -0.611733 -0.574195 -0.563814 -0.560835 -0.558739 -0.540438 -0.538204 -0.533121 -0.518063 -0.492428 -0.484300 -0.484039 -0.475655 -0.475571 -0.470564 -0.469422 -0.432993 -0.421357 -0.416349 -0.399797 -0.399736 -0.395045 -0.393812 -0.390054 -0.389971 -0.388801 -0.374643 -0.374554 -0.368746 -0.368065 -0.365371 -0.364428 -0.350079 -0.348443 -0.347066 -0.341403 -0.336067 -0.335424 -0.333548 -0.326827 -0.320952 -0.317366 -0.307926 -0.306587 -0.298209 -0.297750 -0.288372 -0.287192 -0.275197 -0.271101 -0.264785 -0.251709 -0.251577 -0.224785 -0.224706 -0.218508 -0.216057 -0.193105 -0.184238 -0.163803 -0.161524 -0.039162 -0.037617 -0.028813 -0.024381 -0.024157 -0.019928 -0.008559 -0.007279 0.054348 0.054498 0.073824 0.078472 0.087570 0.096382 0.098049 0.101304 0.104652 0.104814 0.107473 0.110541 0.111876 0.116878 0.124073 0.126279 0.135319 0.142857 0.144786 0.152993 0.153228 0.154823 0.155315 0.157370 0.159708 0.160611 0.164563 0.164684 0.166701 0.167302 0.171943 0.179211 0.184778 0.185337 0.188158 0.203377 0.209318 0.210130 0.215723 0.218240 0.223403 0.224335 0.228760 0.239259 0.242725 0.245598 0.250748 0.251393 0.272952 0.279671 0.283667 0.285073 0.291072 0.292284 0.292332 0.294506 0.301107 0.301609 0.308980 0.309150 0.312472 0.318015 0.323985 0.326205 0.332430 0.334935 0.340725 0.342452 0.345303 0.347934 0.352558 0.353551 0.355092 0.360866 0.363907 0.364340 0.374536 0.375130 0.377191 0.377305 0.383128 0.384878 0.385754 0.393810 0.394533 0.396018 0.399382 0.400006 0.400658 0.411244 0.413646 0.417657 0.420502 0.421329 0.426190 0.434802 0.435245 0.438598 0.439857 0.442000 0.446704 0.449694 0.450898 0.452580 0.454235 0.461720 0.469312 0.469785 0.471840 0.478878 0.491240 0.501086 0.504745 0.505031 0.509402 0.513824 0.515610 0.516575 0.521977 0.545816 0.546944 0.555855 0.594590 0.599593 0.601452 0.609987 0.624483 0.628178 0.628418 0.639319 0.640149 0.642454 0.646526 0.650002 0.652283 0.655620 0.656947 0.662100 0.671486 0.682433 0.694374 0.699618 0.705378 0.737147 0.738322 0.750657 0.765234 0.797096 0.801741 0.808052 0.810293 0.812715 0.824716 0.870245 0.888991 0.890717 0.899544 0.901709 0.906434 0.907558 0.917343 0.927886 0.931081 0.931868 0.936097 0.953898 0.957950 0.960476 0.976602 0.978024 0.986324 0.992641 1.001720 1.003355 1.023622 1.043440 1.046411 1.055381 1.063892 1.077884 1.083069 1.101185 1.109838 1.119431 1.131893 1.138356 1.140262 1.144192 1.154361 1.164402 1.164464 1.179485 1.189537 1.189777 1.203629 1.215344 1.239755 1.241861 1.279233 1.308998 1.331306 1.347589 1.378418 1.399790 1.409467 1.430124 1.466381 1.470154 1.488019 1.504565 1.520080 1.535419 1.828905 1.831483 22.280120 22.293769 22.319080 22.385600 22.524247 22.524636 22.556834 22.565844 22.581769 22.581860 22.593620 22.596431 22.613513 22.628321 22.628482 22.635808 22.663695 22.690589 22.693704 22.695882 22.737167 22.752196 22.764631 22.774525 22.774591 22.797837 22.804403 31.493458 31.493531 41.594370 41.595267 29.115660 29.115664 22.047227 22.047228 15.956876 15.956905 15.958088 15.958086 15.956798 15.956788 15.958951 15.954709 15.954713 15.954344 15.955908 15.954866 15.955381 15.955475 15.955475 15.954784 15.954961 15.953777 15.954134 15.954770 15.954466 15.954172 15.954209 15.954064 15.954097 15.955350 15.956577 2.546429 2.546274 1.844401 1.844345 1.465318 1.560277 1.595962 1.597432 1.506887 1.673099 1.599311 1.674338 1.631787 1.603996 1.704914 1.810613 1.710665 1.339709 1.612166 1.576349 1.406763 1.567150 1.480289 1.502613 1.618051 1.563339 1.452698 1.281978 1.252867 1.340115 1.342033 1.445292 1.552377 1.352458 1.334810 1.389293 1.445218 1.441699 1.302135 1.314560 1.214988 1.338058 1.237764 1.196862 1.193476 1.321559 1.376242 1.243725 1.289363 1.249559 1.306760 1.311368 1.241733 1.332206 1.244001 1.334963 1.229842 1.526744 1.549251 1.312838 1.279725 1.431669 1.418798 1.374480 1.450759 1.486614 1.623041 1.652473 1.580932 1.581463 1.126698 1.128335 1.134130 1.155615 1.617663 1.570165 1.668709 1.702388 1.326833 1.343606 1.409957 1.567828 1.435456 1.593527 1.717320 1.710184 1.386752 1.379091 1.671961 1.939283 1.344492 1.349789 1.627079 1.628404 1.217714 1.183229 1.523792 1.377895 1.678086 1.430817 1.683697 1.453305 1.209570 1.221904 1.262785 1.299172 1.272948 1.265561 1.257641 1.265123 1.289733 1.415749 1.445526 1.504652 1.409712 1.404014 1.314118 1.237476 1.214310 1.648009 1.154769 1.294857 1.533512 1.634102 1.178469 1.500000 0.949891 0.979490 1.619003 1.719604 1.804489 1.385563 1.230076 1.276270 1.390645 1.246197 1.532691 1.433928 1.283836 1.636083 1.502775 1.398714 1.282908 1.325152 1.271831 1.291417 1.689692 1.730874 1.353677 1.350904 1.420438 1.413478 1.441446 1.574897 1.934753 1.890710 1.806289 1.580346 1.722743 1.787912 1.473604 1.673365 1.712140 1.611839 1.602882 1.768656 1.611075 1.712267 1.767304 1.881080 1.656215 1.989272 1.892406 1.640761 2.073132 2.055999 1.910032 2.137364 1.887426 1.971600 1.696928 2.105443 2.149428 2.106894 2.318778 2.141435 1.773232 1.963668 1.894786 1.947463 2.077507 1.906104 1.927016 1.969419 1.854726 2.101056 1.861685 1.972646 2.157419 2.169876 1.859438 1.912672 1.880435 2.037069 2.171269 1.919647 1.748950 2.082297 2.054288 2.648514 2.415954 1.970863 3.188338 3.182163 3.090500 1.959768 3.004711 2.825230 2.818174 2.274185 2.505668 2.213939 2.339518 2.246129 2.145589 2.006052 2.235166 1.940800 2.269911 2.262941 2.178898 2.249273 2.351015 2.361904 2.460049 2.653750 2.629581 2.467306 2.332237 2.731986 2.931282 2.739283 2.772428 3.090914 3.031392 2.532571 2.786351 2.864820 2.846718 2.846985 2.833587 2.828414 2.923070 2.832275 2.934754 2.914830 2.970059 2.983400 2.963392 2.962681 2.954824 3.008542 3.059336 3.063188 3.008023 2.991823 3.079740 2.781847 2.965220 2.844417 2.588181 2.602110 2.670239 2.744756 2.803001 2.716118 2.706968 2.675594 2.537865 2.529165 2.662830 2.657825 2.746576 2.879085 2.782490 2.778766 2.710462 2.702911 2.802184 3.323989 3.344678 3.029397 3.058304 3.152898 2.910035 3.304743 2.969638 3.023977 5.488919 5.486017 57.408759 57.408398 57.407815 57.405484 57.407842 57.407453 57.408129 57.405908 57.408006 57.408077 57.408435 57.409099 57.393629 57.391471 57.391538 57.395260 57.402084 57.399960 57.396342 57.398220 57.398988 57.400520 57.398064 57.382296 57.382245 57.379616 57.386067 80.070912 80.070912 105.839626 105.839567 1.295978943639D+03 PT15882S 2017-06-12T16:41:54.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S 1.13212 0.85956 0.93096 0.88596 1.15948 1.02496 1.32092 0.31966 0.19471 0.45237 1.13212 0.85956 0.93084 0.88634 1.16072 1.02358 1.32138 0.32157 0.19271 0.45237 1.15902 0.83144 0.80805 0.75727 1.04201 0.95755 1.15752 0.30339 0.22208 0.47263 1.15902 0.83144 0.80803 0.75722 1.04152 0.95789 1.15770 0.30265 0.22269 0.47288 1.17434 0.81378 0.72105 0.57685 0.86975 0.85781 0.85776 0.02703 0.04121 0.05886 1.17431 0.81383 0.75350 0.39382 0.87645 0.84725 0.90150 -0.07476 0.01319 -0.23804 1.17431 0.81380 0.75343 0.37032 0.86765 0.84859 0.91486 -0.04834 0.01920 -0.24893 1.17426 0.81418 0.72507 0.72010 0.92555 0.89569 0.88512 0.25795 0.21298 0.18504 1.17426 0.81419 0.72460 0.71601 0.92359 0.89562 0.88571 0.25566 0.20873 0.18902 1.17432 0.81394 0.74949 0.54495 0.88649 0.84321 0.91108 0.15137 0.14312 0.19993 1.17428 0.81394 0.74868 0.53421 0.89014 0.85254 0.92078 0.14843 0.13066 0.19966 1.17433 0.81397 0.74925 0.55638 0.88173 0.85126 0.90936 0.08147 0.20583 0.18595 1.17428 0.81396 0.74829 0.54850 0.88686 0.85861 0.92058 0.06947 0.19676 0.18262 1.17430 0.81398 0.74829 0.53391 0.89030 0.86445 0.89673 0.12448 0.19578 0.15345 1.17430 0.81397 0.74838 0.53770 0.88976 0.86389 0.89604 0.12736 0.19639 0.15923 1.17431 0.81401 0.74731 0.54207 0.89270 0.85507 0.90011 0.16273 0.15218 0.17452 1.17431 0.81400 0.74733 0.54605 0.89227 0.85452 0.89919 0.17106 0.15586 0.18084 1.17435 0.81394 0.77328 0.29875 0.78455 0.85114 0.94091 0.03743 0.09090 -0.06185 1.17435 0.81394 0.77300 0.29172 0.78656 0.85199 0.94071 0.04054 0.09414 -0.06204 1.17432 0.81400 0.77038 0.27695 0.94678 0.76278 0.87989 -0.01718 -0.00410 0.06579 1.17432 0.81400 0.77040 0.27695 0.94653 0.76319 0.87965 -0.01746 -0.00454 0.06586 1.17430 0.81404 0.75152 0.50877 0.90089 0.92082 0.83108 0.16061 0.05597 0.23757 1.17430 0.81404 0.75148 0.50882 0.90106 0.92078 0.83100 0.15996 0.05650 0.23761 1.17432 0.81408 0.75087 0.52306 0.90470 0.92618 0.81723 0.18897 0.08226 0.19469 1.17432 0.81408 0.75086 0.52305 0.90519 0.92572 0.81720 0.18980 0.08164 0.19497 1.17428 0.81412 0.74475 0.52411 0.89394 0.91984 0.84306 0.14473 0.16209 0.19750 1.17428 0.81412 0.74473 0.52409 0.89427 0.91952 0.84304 0.14544 0.16150 0.19761 1.17427 0.81415 0.74521 0.52242 0.89237 0.91517 0.85020 0.13251 0.12769 0.23031 1.17427 0.81415 0.74518 0.52260 0.89233 0.91517 0.85010 0.13141 0.12886 0.23033 1.17439 0.81409 0.76938 0.28944 0.91705 0.82647 0.83811 -0.15380 -0.06280 0.05586 1.17439 0.81409 0.76935 0.28940 0.91723 0.82625 0.83821 -0.15453 -0.06220 0.05593 0.51431 0.24368 0.51564 0.26535 0.51733 0.25847 0.51579 0.26690 0.51755 0.25640 0.51411 0.24429 0.52073 0.23386 0.52059 0.22291 0.52273 0.21910 0.52293 0.20969 0.51726 0.21870 0.51766 0.21768 0.51709 0.22878 0.51764 0.22776 0.51659 0.21687 0.51665 0.21712 0.51615 0.22644 0.51620 0.22641 0.51955 0.25653 0.51956 0.25662 0.51927 0.25498 0.51923 0.25520 0.49840 0.20280 0.49816 0.20213 0.49816 0.20220 0.49848 0.20284 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 56 57 O O N N C C C C C 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 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0.29107 0.29228 0.29233 0.29451 0.30111 0.30161 0.30898 0.30915 0.31247 0.31801 0.32398 0.32620 0.33243 0.33493 0.34072 0.34245 0.34530 0.34793 0.35256 0.35355 0.35509 0.36087 0.36391 0.36434 0.37454 0.37513 0.37719 0.37730 0.38313 0.38488 0.38575 0.39381 0.39453 0.39602 0.39938 0.40001 0.40066 0.41124 0.41365 0.41766 0.42050 0.42133 0.42619 0.43480 0.43525 0.43860 0.43986 0.44200 0.44670 0.44969 0.45090 0.45258 0.45424 0.46172 0.46931 0.46979 0.47184 0.47888 0.49124 0.50109 0.50475 0.50503 0.50940 0.51382 0.51561 0.51658 0.52198 0.54582 0.54694 0.55585 0.59459 0.59959 0.60145 0.60999 0.62448 0.62818 0.62842 0.63932 0.64015 0.64245 0.64653 0.65000 0.65228 0.65562 0.65695 0.66210 0.67149 0.68243 0.69437 0.69962 0.70538 0.73715 0.73832 0.75066 0.76523 0.79710 0.80174 0.80805 0.81029 0.81272 0.82472 0.87024 0.88899 0.89072 0.89954 0.90171 0.90643 0.90756 0.91734 0.92789 0.93108 0.93187 0.93610 0.95390 0.95795 0.96048 0.97660 0.97802 0.98632 0.99264 1.00172 1.00336 1.02362 1.04344 1.04641 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S 1.13227 0.85941 0.93876 0.91135 1.12524 1.08310 1.23924 0.31514 0.28177 0.42134 1.13227 0.85941 0.93875 0.91126 1.12798 1.07980 1.23987 0.31740 0.27920 0.42170 1.15901 0.83144 0.80880 0.75643 1.02448 0.97505 1.15827 0.28379 0.22928 0.47453 1.15901 0.83144 0.80879 0.75641 1.02259 0.97559 1.15962 0.28100 0.23026 0.47639 1.17436 0.81380 0.72074 0.58111 0.85197 0.85781 0.86574 0.05892 0.03103 0.01772 1.17440 0.81390 0.74953 0.43711 0.85656 0.84669 0.87578 -0.01961 -0.03163 -0.16288 1.17440 0.81390 0.74954 0.43718 0.85569 0.84726 0.87603 -0.01692 -0.03337 -0.16379 1.17426 0.81422 0.72404 0.71706 0.91938 0.89782 0.88421 0.23285 0.21085 0.18312 1.17426 0.81422 0.72404 0.71707 0.91921 0.89781 0.88436 0.23324 0.21023 0.18337 1.17438 0.81396 0.74996 0.56110 0.87655 0.84867 0.88857 0.13363 0.11868 0.21908 1.17438 0.81396 0.74996 0.56105 0.87546 0.84945 0.88889 0.13547 0.11688 0.21873 1.17437 0.81401 0.74853 0.57199 0.86884 0.86062 0.88775 0.08732 0.21363 0.17821 1.17437 0.81401 0.74853 0.57193 0.86760 0.86154 0.88811 0.08881 0.21218 0.17824 1.17432 0.81406 0.74619 0.54218 0.87912 0.88124 0.87617 0.11778 0.20326 0.13966 1.17432 0.81406 0.74618 0.54231 0.87804 0.88206 0.87639 0.11910 0.20222 0.13969 1.17433 0.81406 0.74547 0.56408 0.88780 0.85300 0.89062 0.15889 0.14270 0.18147 1.17433 0.81406 0.74548 0.56420 0.88689 0.85372 0.89077 0.16067 0.14136 0.18119 1.17447 0.81400 0.77469 0.33326 0.76666 0.84164 0.91799 0.03317 0.05644 -0.02774 1.17447 0.81400 0.77466 0.33339 0.76752 0.84047 0.91837 0.03473 0.05523 -0.02866 1.17439 0.81408 0.76572 0.32840 0.92553 0.78824 0.83417 -0.03602 -0.00412 0.09028 1.17439 0.81408 0.76577 0.32804 0.92711 0.78668 0.83410 -0.03911 -0.00268 0.09190 1.17436 0.81409 0.75136 0.52584 0.91042 0.89315 0.81923 0.19764 0.01651 0.23417 1.17436 0.81410 0.75133 0.52571 0.91149 0.89283 0.81861 0.19674 0.01717 0.23447 1.17438 0.81410 0.75220 0.54618 0.89198 0.92422 0.80230 0.14062 0.13269 0.18631 1.17438 0.81410 0.75216 0.54636 0.89347 0.92333 0.80178 0.14139 0.13118 0.18728 1.17432 0.81417 0.74396 0.53749 0.88109 0.91471 0.83552 0.09139 0.18607 0.22035 1.17432 0.81417 0.74395 0.53754 0.88202 0.91412 0.83517 0.09063 0.18563 0.22155 1.17432 0.81419 0.74463 0.53260 0.89803 0.89086 0.84303 0.15864 0.08378 0.25177 1.17432 0.81419 0.74464 0.53255 0.89855 0.89090 0.84248 0.15613 0.08584 0.25223 1.17444 0.81415 0.76817 0.31419 0.90605 0.84458 0.80617 -0.14980 -0.08017 0.09951 1.17444 0.81415 0.76816 0.31414 0.90795 0.84321 0.80569 -0.15410 -0.07745 0.10116 0.51119 0.25443 0.51230 0.27937 0.51233 0.25867 0.51231 0.27935 0.51233 0.25868 0.51119 0.25439 0.51583 0.24040 0.51583 0.24035 0.51870 0.23543 0.51870 0.23545 0.51264 0.22601 0.51265 0.22595 0.51250 0.23796 0.51250 0.23791 0.51297 0.22882 0.51298 0.22873 0.51225 0.23740 0.51225 0.23737 0.51499 0.26770 0.51499 0.26772 0.51492 0.26707 0.51493 0.26707 0.49592 0.20003 0.49577 0.20000 0.49577 0.20003 0.49592 0.20005 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 56 57 O O N N C C C C C 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 -0.307615 -0.307634 -0.701076 -0.701098 0.026811 0.460149 0.460088 -0.757813 -0.757820 -0.384570 -0.384226 -0.405272 -0.405330 -0.373986 -0.374376 -0.412398 -0.412665 0.315413 0.315811 0.319333 0.319741 -0.336784 -0.336796 -0.364973 -0.365422 -0.399074 -0.399106 -0.391848 -0.391823 0.502715 0.502658 0.234384 0.208329 0.228999 0.208341 0.228989 0.234416 0.243770 0.243817 0.245871 0.245854 0.261352 0.261397 0.249534 0.249584 0.258215 0.258289 0.250355 0.250375 0.217315 0.217285 0.218007 0.217999 0.304056 0.304232 0.304194 0.304023 0.00000 1.36496965e-02 -2.14620311e+00 5.32837778e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0347 -5.4551 0.0135 5.4552 -161.3797 -137.6574 -179.2974 -0.0825 27.6593 0.1444 -1.9349 21.7875 -19.8526 -0.0825 27.6593 0.1444 5.2588 -217.3463 0.0220 -1.1085 -247.6346 1.9711 1.1569 -0.0840 -1.4955 -126.8891 -17195.3016 -6413.8325 -1243.3323 -33.8506 1385.8347 -19.6553 7.0395 -297.8101 -2.7699 -3321.1669 -3403.9350 -1377.9772 2.4840 437.2082 -13.9425 0 -1302.687413 6.591E-9 7.901E-6 -1.4385251,16.1984572,-14.7599322,-0.0613041,20.5639809,0.1073425 C01 [X(C27H26N2O2)] 0.0136497 -2.1462031 0.0053284 @ -0.000010720 0.000006278 0.000008362 0.000031966 -0.000009656 -0.000007730 -0.000003530 0.000005020 -0.000009820 0.000000385 0.000007593 0.000008182 -0.000001252 0.000001610 -0.000005199 -0.000007345 0.000002009 0.000012896 0.000025197 0.000003849 -0.000012985 0.000000662 -0.000000206 -0.000000325 -0.000000880 0.000000555 0.000001358 0.000006659 0.000004093 -0.000006252 -0.000002119 -0.000001084 0.000012053 0.000005385 -0.000013543 -0.000009181 -0.000030124 -0.000013227 0.000011764 -0.000015286 0.000005494 0.000000509 -0.000004566 0.000003296 0.000000080 -0.000004521 0.000008181 0.000000437 0.000021484 0.000016539 -0.000000104 0.000017232 -0.000005773 -0.000010685 -0.000032516 -0.000017733 0.000006729 -0.000001887 0.000001671 -0.000010664 0.000009303 0.000020794 0.000018320 0.000003895 -0.000018578 0.000002960 -0.000005894 0.000002196 0.000003116 0.000000401 -0.000001879 -0.000010889 -0.000008073 -0.000015269 -0.000008188 -0.000002121 0.000007368 -0.000008361 -0.000001094 0.000001828 0.000001489 -0.000006514 0.000004942 -0.000010543 0.000002338 0.000013096 0.000008657 0.000007711 -0.000005865 0.000000914 0.000000077 -0.000011317 0.000003890 0.000000195 0.000000339 0.000001958 0.000002243 -0.000002432 0.000001122 -0.000000594 -0.000001288 -0.000001266 -0.000000842 0.000001329 0.000001593 -0.000003781 0.000000179 0.000004186 -0.000001449 -0.000000321 0.000002551 0.000001888 -0.000001597 0.000001319 -0.000003019 -0.000001841 -0.000001827 -0.000000188 0.000001082 -0.000000092 0.000004926 0.000001769 0.000004324 0.000001502 0.000003880 -0.000002247 0.000000149 -0.000001503 0.000002956 -0.000002505 0.000000957 -0.000002616 0.000000667 -0.000002055 0.000003666 0.000001659 0.000002036 -0.000003359 0.000000572 0.000001084 0.000001466 0.000002056 -0.000000013 -0.000004593 -0.000000976 0.000000912 0.000006850 -0.000000109 -0.000000120 -0.000004548 0.000000299 -0.000000111 0.000002731 0.000000462 -0.000000077 -0.000005705 -0.000000944 -0.000000864 0.000005402 0.000003866 -0.000001299 -0.000004777 0.000002522 -0.000000827 -0.000006616 -0.000001823 -0.000000887 0.000003821 -0.000001024 -0.000000615 0.000002910 384.3010999999997 AuxInfo=1/0/N:8,9,10,12,11,13,26,28,27,29,14,16,15,17,22,24,23,25,6,7,30,31,18,19,20,21,5,3,4,1,2/E:(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)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57OONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s20;s21;s22;s23;s24;s25;s3s26s28;s4s27s29;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s29;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000083119 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C27H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.3010999999997 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,26,28,27,29,14,16,15,17,22,24,23,25,6,7,30,31,18,19,20,21,5,3,4,1,2/E:(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)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57OONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s20;s21;s22;s23;s24;s25;s3s26s28;s4s27s29;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s29;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16008.inp" -scrdir="/scratch/" chk=000083119-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 000083119 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 16 16 14 14 12 12 12 12 12 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 0 0 0 0 0 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 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 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| 0.000122 0.000029 0.089214 0.022929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.652953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2670.9053700863 362 848 362 109 109 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 57 57 57 1.00e+00 60 F C27H26N2O2 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 0 0 384.3010999999997 AuxInfo=1/0/N:8,9,10,12,11,13,26,28,27,29,14,16,15,17,22,24,23,25,6,7,30,31,18,19,20,21,5,3,4,1,2/E:(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)(28,29)(30,31)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3/rA:57OONNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s6;s7;s6;s7;s10;s11;s12;s13;s1s14s16;s2s15s17;s1;s2;s20;s21;s20;s21;s22;s23;s24;s25;s3s26s28;s4s27s29;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s22;s23;s24;s25;s26;s27;s28;s29;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1562118 0.0632860 0.0483272 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= 28441 NPrTT= 145720 LenC2= 20869 LenP2D= 61955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 4.40D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 327 329 329 329 329 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1302.19970049084 -1302.35206490686 -0.152364416012 -1302.57501127714 -0.222946370281 -1301.57417783467 1.000833442468 -1302.56373780044 -0.989559965768 -1302.68681917763 -0.123081377194 -1302.68736910147 -0.000549923839 -1302.68746898653 -0.000099885059 -1302.68747820674 -0.000009220209 -1302.68744985717 0.000028349571 -1302.68746689406 -0.000017036895 -1302.68746537167 0.000001522395 -1302.68746723976 -0.000001868092 -1302.68746727226 -0.000000032502 -1302.68746727304 -0.000000000775 -1302.68746727329 -0.000000000253 -1302.68746727331 -0.000000000023 -1302.68746727 17 1.295978636471e+03 -8.373673210244e+03 3.104101736413e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416740 IEndB= 416740 NGot= 939524096 MDV= 939255403 LenX= 939255403 LenY= 939123918 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523160 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= 580000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.76D-14 1.00D-09 XBig12= 7.42D+02 1.06D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.76D-14 1.00D-09 XBig12= 1.69D+02 2.10D+00. 171 vectors produced by pass 2 Test12= 2.76D-14 1.00D-09 XBig12= 6.01D-01 6.17D-02. 171 vectors produced by pass 3 Test12= 2.76D-14 1.00D-09 XBig12= 3.33D-04 1.34D-03. 112 vectors produced by pass 4 Test12= 2.76D-14 1.00D-09 XBig12= 5.13D-08 1.46D-05. 13 vectors produced by pass 5 Test12= 2.76D-14 1.00D-09 XBig12= 5.11D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 2.76D-14 1.00D-09 XBig12= 4.00D-15 5.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 812 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.326 0.205 379.465 -16.758 -0.032 222.825 633.739 0.382 675.432 -20.178 -0.102 456.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11140.700S 2017-06-12T17:28:44.000+02:00 -18.78596 -18.78593 -14.00747 -14.00739 -9.95486 -9.95484 -9.95050 -9.95040 -9.94840 -9.94839 -9.91826 -9.90428 -9.90423 -9.90241 -9.90238 -9.90235 -9.90230 -9.90126 -9.90120 -9.89967 -9.89964 -9.89562 -9.89561 -9.89558 -9.89553 -9.89470 -9.89468 -9.89362 -9.89361 -9.87834 -9.87833 -0.96515 -0.96513 -0.83964 -0.83955 -0.78050 -0.76930 -0.76041 -0.75505 -0.72629 -0.67777 -0.67620 -0.67469 -0.67234 -0.66839 -0.66214 -0.64113 -0.63636 -0.61173 -0.57420 -0.56382 -0.56084 -0.55874 -0.54044 -0.53821 -0.53312 -0.51807 -0.49243 -0.48431 -0.48405 -0.47566 -0.47557 -0.47057 -0.46942 -0.43300 -0.42136 -0.41635 -0.39980 -0.39974 -0.39505 -0.39381 -0.39005 -0.38997 -0.38880 -0.37464 -0.37455 -0.36875 -0.36806 -0.36537 -0.36443 -0.35008 -0.34845 -0.34706 -0.34140 -0.33607 -0.33542 -0.33355 -0.32683 -0.32095 -0.31737 -0.30793 -0.30659 -0.29821 -0.29775 -0.28837 -0.28719 -0.27520 -0.27110 -0.26479 -0.25171 -0.25158 -0.22479 -0.22471 -0.21851 -0.21606 -0.19311 -0.18424 -0.16380 -0.16152 -0.03916 -0.03762 -0.02881 -0.02438 -0.02416 -0.01993 -0.00856 -0.00728 0.05435 0.05450 0.07382 0.07847 0.08757 0.09637 0.09804 0.10130 0.10465 0.10481 0.10747 0.11053 0.11187 0.11688 0.12407 0.12627 0.13532 0.14286 0.14479 0.15299 0.15322 0.15482 0.15531 0.15737 0.15971 0.16061 0.16456 0.16468 0.16670 0.16730 0.17194 0.17921 0.18478 0.18533 0.18815 0.20337 0.20932 0.21012 0.21572 0.21824 0.22340 0.22433 0.22876 0.23925 0.24272 0.24559 0.25074 0.25139 0.27296 0.27967 0.28366 0.28507 0.29108 0.29227 0.29231 0.29450 0.30110 0.30160 0.30898 0.30915 0.31248 0.31801 0.32398 0.32620 0.33242 0.33493 0.34071 0.34245 0.34530 0.34792 0.35255 0.35355 0.35509 0.36086 0.36389 0.36433 0.37453 0.37513 0.37719 0.37730 0.38313 0.38487 0.38574 0.39380 0.39454 0.39601 0.39936 0.39999 0.40065 0.41122 0.41364 0.41765 0.42049 0.42132 0.42617 0.43480 0.43522 0.43859 0.43987 0.44200 0.44669 0.44969 0.45089 0.45257 0.45423 0.46172 0.46931 0.46978 0.47182 0.47885 0.49123 0.50108 0.50472 0.50503 0.50939 0.51382 0.51561 0.51658 0.52198 0.54582 0.54694 0.55585 0.59459 0.59959 0.60145 0.60999 0.62448 0.62818 0.62842 0.63933 0.64015 0.64245 0.64652 0.64999 0.65228 0.65561 0.65694 0.66211 0.67149 0.68245 0.69437 0.69964 0.70539 0.73714 0.73831 0.75064 0.76524 0.79710 0.80175 0.80806 0.81029 0.81273 0.82473 0.87025 0.88900 0.89071 0.89955 0.90171 0.90644 0.90756 0.91734 0.92789 0.93108 0.93187 0.93609 0.95389 0.95795 0.96048 0.97660 0.97803 0.98633 0.99265 1.00172 1.00336 1.02362 1.04344 1.04640 1.05538 1.06388 1.07788 1.08307 1.10119 1.10984 1.11942 1.13189 1.13835 1.14026 1.14419 1.15436 1.16440 1.16446 1.17948 1.18953 1.18976 1.20362 1.21534 1.23975 1.24186 1.27923 1.30900 1.33131 1.34759 1.37841 1.39979 1.40947 1.43013 1.46638 1.47015 1.48802 1.50458 1.52008 1.53542 1.82891 1.83149 22.28012 22.29377 22.31908 22.38559 22.52425 22.52464 22.55683 22.56584 22.58177 22.58186 22.59361 22.59642 22.61351 22.62832 22.62848 22.63581 22.66369 22.69059 22.69370 22.69588 22.73716 22.75219 22.76463 22.77452 22.77459 22.79783 22.80440 31.49346 31.49353 41.59437 41.59527 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 56 57 O O N N C C C C C 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 -0.307624 -0.307633 -0.701066 -0.701090 0.026956 0.460144 0.460109 -0.757828 -0.757833 -0.384622 -0.384291 -0.405277 -0.405357 -0.374031 -0.374406 -0.412372 -0.412616 0.315405 0.315749 0.319419 0.319834 -0.336848 -0.336851 -0.364970 -0.365422 -0.399063 -0.399103 -0.391857 -0.391836 0.502695 0.502647 0.234381 0.208327 0.229003 0.208336 0.228989 0.234412 0.243772 0.243815 0.245875 0.245864 0.261367 0.261413 0.249542 0.249589 0.258225 0.258296 0.250350 0.250371 0.217310 0.217283 0.218007 0.218000 0.304055 0.304233 0.304195 0.304023 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 27 28 29 30 31 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.307624 -0.307633 -0.092779 -0.092872 0.026956 0.460144 0.460109 -0.086116 -0.086094 -0.140850 -0.140476 -0.159402 -0.159492 -0.112664 -0.112994 -0.162830 -0.163027 0.315405 0.315749 0.319419 0.319834 -0.078623 -0.078555 -0.114619 -0.115050 -0.181753 -0.181820 -0.173850 -0.173836 0.502695 0.502647 0.00000 -8.75059436e-04 2.14635728e+00 5.46068277e-03 3.85326031e+02 2.05108859e-01 3.79464741e+02 -1.67575044e+01 -3.19045259e-02 2.22825295e+02 -5.5075 -0.0005 -0.0002 0.0004 2.7242 6.1973 11.5939 19.2685 19.6262 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5719 19.2410 19.6059 24.3010 26.1229 39.3513 58.8092 62.7603 66.5536 93.9938 126.7730 134.9454 165.0271 187.0238 190.0060 225.5603 226.6204 279.5504 288.9075 296.3864 314.0049 320.8256 323.0025 323.6504 330.8659 331.6926 350.7916 350.9562 352.7206 366.0131 367.0678 375.8696 406.2733 410.8007 410.9783 414.2019 415.3719 416.5468 459.1134 477.3261 496.4757 499.6767 521.8576 543.7734 548.6679 575.1873 584.6940 616.5728 631.3653 632.5138 637.6191 650.6641 692.5618 710.4910 723.5093 733.5028 734.8737 745.0481 778.7464 804.0254 804.2453 811.2857 814.2531 824.1576 824.6798 829.6939 831.0883 838.1944 838.9227 853.8750 854.4101 918.2123 927.7859 931.2602 931.3422 943.9428 944.0501 952.8310 953.1718 968.5074 968.9527 995.5533 995.7209 1001.2963 1002.3744 1008.7989 1015.2779 1015.2860 1080.4498 1108.8899 1109.8727 1118.4457 1120.7415 1121.1456 1150.7811 1151.6828 1157.7002 1172.8099 1174.6283 1190.5790 1193.2767 1216.7338 1217.2610 1226.6469 1244.7502 1296.6067 1296.6213 1305.1372 1305.3634 1312.9409 1312.9942 1359.0390 1362.3701 1377.3914 1382.1809 1382.4816 1397.6135 1412.3375 1412.5796 1434.6149 1434.6748 1464.5216 1472.7064 1484.8270 1485.8489 1490.4929 1490.9799 1505.1586 1505.3245 1579.4105 1581.8989 1589.9699 1591.0978 1615.2412 1616.3416 1630.7015 1630.7897 1644.7854 1645.0469 2975.2439 2978.6687 3069.9202 3072.6085 3082.9666 3084.6109 3122.3545 3122.4063 3123.8455 3124.1731 3126.1490 3126.2023 3145.0786 3145.2575 3155.7558 3155.7642 3159.9653 3160.0297 3165.9843 3166.0220 3167.1000 3167.2907 3571.5307 3571.6088 3711.5431 3711.5877 5.7668 4.1283 6.2316 4.5968 3.6759 5.3204 3.7251 5.2016 3.9231 4.3093 5.3260 5.0108 5.5054 5.3101 4.5065 3.8771 3.6352 1.1711 3.5887 2.9757 3.9479 1.2172 1.6088 1.8523 2.0937 1.9553 1.0650 1.0480 3.2122 5.0758 5.1637 4.1394 3.2914 2.9247 3.3136 3.0414 2.8364 3.0421 3.7812 3.4953 3.2351 3.0536 4.3901 3.9388 2.7813 2.8870 3.9139 5.6508 7.0129 6.8785 6.5259 5.9136 3.8430 3.7930 3.8562 3.9144 4.2861 4.6581 3.2111 1.2944 1.2734 3.7799 3.3856 2.0019 2.0134 1.3031 1.2813 1.6814 1.6868 6.0572 5.9314 2.3271 1.4947 1.3638 1.3640 1.3436 1.3448 1.3688 1.3324 1.3523 1.3504 2.7762 2.7724 2.0274 3.0787 1.6114 1.4237 1.4237 1.9038 1.8583 2.2389 1.3317 1.1912 1.2005 1.9511 1.8729 2.1699 1.2695 1.2540 1.5794 1.5021 2.5828 2.6308 3.7981 3.4798 1.3383 1.3391 1.2755 1.2867 3.2829 3.2857 5.8334 5.7149 1.2121 6.0942 6.2184 1.2373 3.5780 3.4546 3.5117 3.5126 1.0678 1.1310 1.3809 1.0513 2.3878 1.4631 2.9409 3.0181 7.1535 7.2441 7.3560 7.3946 6.0161 6.0409 2.5806 2.5676 1.6055 1.6118 1.0351 1.0359 1.0994 1.0995 1.0997 1.0995 1.0889 1.0889 1.0888 1.0889 1.0889 1.0889 1.0872 1.0872 1.0955 1.0955 1.0941 1.0942 1.0955 1.0955 1.0963 1.0963 1.0448 1.0448 1.1040 1.1040 0.0005 0.0009 0.0014 0.0016 0.0015 0.0049 0.0076 0.0121 0.0102 0.0224 0.0504 0.0538 0.0883 0.1094 0.0959 0.1162 0.1100 0.0539 0.1765 0.1540 0.2293 0.0738 0.0989 0.1143 0.1350 0.1267 0.0772 0.0761 0.2355 0.4006 0.4099 0.3446 0.3201 0.2908 0.3297 0.3074 0.2883 0.3110 0.4696 0.4692 0.4698 0.4492 0.7044 0.6862 0.4933 0.5627 0.7884 1.2657 1.6471 1.6214 1.5632 1.4751 1.0860 1.1281 1.1893 1.2409 1.3638 1.5235 1.1473 0.4930 0.4853 1.4658 1.3225 0.8011 0.8068 0.5285 0.5214 0.6960 0.6994 2.6020 2.5512 1.1560 0.7580 0.6969 0.6971 0.7054 0.7061 0.7322 0.7132 0.7474 0.7470 1.6211 1.6195 1.1976 1.8226 0.9662 0.8647 0.8646 1.3094 1.3463 1.6250 0.9815 0.8816 0.8891 1.5224 1.4636 1.7135 1.0289 1.0194 1.3190 1.2602 2.2529 2.2967 3.3671 3.1767 1.3257 1.3264 1.2801 1.2918 3.3343 3.3374 6.3480 6.2495 1.3548 6.8596 7.0024 1.4240 4.2050 4.0614 4.2583 4.2597 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