Gaussian 09 GINC-KIMIK2070 CBGUSER 000024652 EM64L-G09RevD.01 28-Apr-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 342.37209999999976 0 1 AuxInfo=1/0/N:25,24,22,23,21,17,18,19,11,12,9,10,14,15,8,20,7,16,6,5,13,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:56SSNCC3C3CCC3C3C3C3C3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s3s7;s5;s5;s6;s6;s2;s9s13;s10s13;;;s11s16;s12s16;s2s17;s17;s3;s3;s16;s21;s4;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5318.inp" -scrdir="/scratch/" chk=000024652.chk nprocshared=4 mem=3GB #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 000024652 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 13 20 8 22 23 5 6 26 9 10 11 12 8 27 28 29 30 14 31 15 32 18 33 19 34 14 15 35 36 18 19 24 20 21 37 38 39 40 41 42 25 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.843 1.8037 1.7892 1.817 1.4598 1.4633 1.4634 1.4913 1.5312 1.0954 1.3949 1.3949 1.3949 1.3949 1.5236 1.0932 1.0961 1.0962 1.0992 1.3949 1.0856 1.3948 1.0868 1.3948 1.0856 1.3947 1.0867 1.3949 1.395 1.0872 1.087 1.3948 1.395 1.4914 1.5286 1.531 1.0961 1.098 1.0869 1.0867 1.0953 1.0947 1.5213 1.0962 1.0948 1.0962 1.0958 1.0958 1.0963 1.0963 1.0941 1.0945 1.0954 1.0953 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 4 13 8 8 22 1 1 1 5 5 6 4 4 9 4 4 11 1 1 1 8 8 27 3 3 3 7 7 29 5 5 14 5 5 15 6 6 18 6 6 19 2 2 14 9 9 13 10 10 13 18 18 19 20 20 20 21 21 37 11 11 16 12 12 16 2 2 2 17 17 41 17 17 17 25 25 43 3 3 3 45 45 46 3 3 3 48 48 49 16 16 16 51 51 52 21 21 21 54 54 55 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 20 22 23 23 5 6 26 6 26 26 9 10 10 11 12 12 8 27 28 27 28 28 7 29 30 29 30 30 14 31 31 15 32 32 18 33 33 19 34 34 14 15 15 13 35 35 13 36 36 19 24 24 21 37 38 37 38 38 16 39 39 16 40 40 17 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 97.4914 101.3904 110.5572 110.5447 110.3506 112.1364 112.8906 104.9756 114.2569 106.5811 105.0676 119.9735 120.0273 119.9992 119.9844 120.0098 120.0057 110.3416 109.3104 107.3994 113.3205 109.581 106.6605 109.852 110.7277 109.2609 113.2766 107.3062 106.2365 120.0021 121.7043 118.2914 120.0025 121.0247 118.9726 119.9965 122.282 117.7117 119.9976 120.7733 119.229 120.0234 119.9742 120.0024 119.995 119.0015 121.0035 119.9988 118.6961 121.3033 120.0001 119.9916 120.0083 113.6872 111.067 107.5148 110.0256 108.4644 105.7035 120.0027 119.3312 120.6651 119.9973 119.314 120.6885 112.9956 107.6607 109.4709 109.7245 109.9533 106.826 111.3104 109.8186 110.9663 109.0773 108.2156 107.3437 112.1426 110.5847 110.6919 108.3528 108.4357 106.4281 110.2133 112.2678 111.9696 107.9018 105.826 108.3771 110.0719 111.1422 111.1595 108.6966 108.6896 106.9794 110.9603 110.2612 111.034 108.0914 108.3302 108.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 20 20 13 13 13 22 22 22 23 23 23 8 8 8 23 23 23 8 8 8 22 22 22 1 1 6 6 26 26 1 1 5 5 26 26 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 1 27 27 27 28 28 28 5 5 31 31 5 5 32 32 6 6 33 33 6 6 34 34 2 2 15 15 2 2 14 14 19 19 24 24 18 18 24 24 18 18 18 19 19 19 21 21 21 37 37 37 38 38 38 20 20 20 37 37 37 38 38 38 17 17 17 43 43 43 44 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 4 4 4 7 7 7 13 13 20 20 20 8 8 8 8 8 8 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 5 6 26 8 27 28 14 15 17 41 42 7 29 30 7 29 30 45 46 47 45 46 47 48 49 50 48 49 50 9 10 9 10 9 10 11 12 11 12 11 12 14 31 14 31 15 32 15 32 18 33 18 33 19 34 19 34 3 29 30 3 29 30 3 29 30 13 35 13 35 13 36 13 36 16 39 16 39 16 40 16 40 9 35 9 35 10 36 10 36 11 39 11 39 12 40 12 40 51 52 53 51 52 53 2 41 42 2 41 42 2 41 42 25 43 44 25 43 44 25 43 44 54 55 56 54 55 56 54 55 56 149.2215 -79.9957 33.8981 -79.9987 45.2607 160.6117 119.9521 -60.0003 -59.9948 178.6806 62.9097 159.0153 -75.1221 41.5517 -78.4922 47.3704 164.0442 60.1946 -178.7443 -61.048 -62.4113 58.6498 176.3462 -179.7926 -59.4797 62.6974 -57.1794 63.1335 -174.6894 68.368 -111.6315 -61.715 118.2855 -177.2888 2.7116 -39.5013 140.4428 90.2078 -89.8481 -153.3393 26.6048 179.9892 -0.5664 -0.0113 179.4331 -179.9955 0.1432 0.005 -179.8563 179.9441 -1.2217 0.0 178.8342 -179.9536 0.1603 -0.0095 -179.8956 -179.9799 55.6215 -61.3051 57.0721 -67.3265 175.7469 -61.9216 173.6798 56.7532 0.0127 179.9594 -179.4505 0.4962 0.0 -179.5076 179.8641 0.3565 0.0096 179.652 -178.8771 0.7653 0.0093 -179.871 179.8972 0.0169 -179.9602 0.0942 -0.0078 -179.9534 179.9538 -0.5517 0.0014 179.4959 -0.0098 -179.6474 -179.9955 0.3669 0.0003 179.879 179.9861 -0.1353 -89.7992 30.6795 149.7196 90.215 -149.3063 -30.2662 -61.9174 58.2327 175.4466 62.8132 -177.0366 -59.8227 178.0088 -61.841 55.3729 -175.8455 -54.9479 63.5702 58.8666 179.7642 -61.7177 -56.3101 64.5875 -176.8944 -60.3662 179.9061 60.1729 178.3025 58.5748 -61.1584 61.823 -57.9047 -177.6379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 336 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 56 56 56 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= 24310 NPrTT= 118957 LenC2= 19635 LenP2D= 57457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.28D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00211 0.00346 0.00381 0.00413 0.00449 0.00484 0.00524 0.00607 0.00833 0.00860 0.00890 0.00960 0.01165 0.01576 0.01636 0.01647 0.01925 0.02080 0.02103 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02164 0.02170 0.02199 0.02228 0.02298 0.02329 0.02382 0.03442 0.03610 0.04358 0.04634 0.04826 0.04847 0.04880 0.05203 0.05317 0.05535 0.05567 0.05599 0.05619 0.06087 0.07053 0.07095 0.07148 0.07290 0.07456 0.07518 0.08348 0.08569 0.08811 0.09336 0.11251 0.11699 0.12208 0.12395 0.12893 0.13746 0.13929 0.15290 0.15735 0.15967 0.15993 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16008 0.16016 0.16036 0.16044 0.16069 0.16121 0.16177 0.17258 0.17802 0.18347 0.20645 0.20762 0.21903 0.21958 0.22021 0.22063 0.22230 0.22509 0.22836 0.22973 0.23131 0.23677 0.24136 0.24327 0.24972 0.25055 0.25452 0.25932 0.26251 0.27055 0.27306 0.28901 0.29365 0.29874 0.30070 0.30455 0.31691 0.33490 0.33783 0.33927 0.34002 0.34095 0.34098 0.34108 0.34110 0.34142 0.34151 0.34158 0.34172 0.34199 0.34208 0.34248 0.34261 0.34277 0.34290 0.34293 0.34305 0.34352 0.34391 0.34547 0.34698 0.34924 0.35151 0.35177 0.35190 0.35199 0.35202 0.35290 0.35336 0.35702 0.36347 0.36594 0.37948 0.42140 0.42301 0.42763 0.42848 0.45909 0.46237 0.46476 0.46484 0.46593 0.46763 0.47030 0.49786 RFO step: Lambda=-1.68564728D-08. 1 2 3 0.00158783 0.00000166 0.00000000 0.00000090 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 R57 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 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2.68508 2.67935 2.68008 2.90937 2.08378 2.08376 2.11984 2.08851 2.67146 2.06794 2.66324 2.07244 2.66692 2.07189 2.66895 2.07377 2.67124 2.67646 2.06897 2.07044 2.68216 2.68030 2.87046 2.90543 2.91895 2.09465 2.10039 2.07336 2.07317 2.08851 2.08498 2.91725 2.09674 2.09258 2.11707 2.08832 2.08695 2.08751 2.11805 2.08450 2.09300 2.08685 2.08676 2.09089 2.08902 2.09148 1.74880 1.74441 1.96585 1.97553 1.95117 1.85046 1.97031 1.82594 2.01760 1.88673 1.90158 2.13923 2.07609 2.06779 2.14446 2.07715 2.06134 1.96410 1.87257 1.83976 1.96760 1.92314 1.89068 1.95061 1.94903 1.89052 1.91787 1.89027 1.86224 2.10716 2.09069 2.08502 2.11276 2.08209 2.08804 2.10789 2.07384 2.10098 2.11191 2.08447 2.08680 2.08583 2.11112 2.08553 2.09904 2.09917 2.08497 2.09394 2.09751 2.09158 2.05561 2.11319 2.11432 1.99218 1.90594 1.88379 1.91495 1.90537 1.85655 2.11709 2.08416 2.08192 2.11243 2.08671 2.08402 1.98360 1.81156 1.86363 1.95134 1.95046 1.89532 1.96368 1.90542 1.89932 1.91413 1.91910 1.85917 1.98181 1.91181 1.91627 1.88114 1.88613 1.88393 1.91207 1.97009 1.92994 1.88607 1.87965 1.88330 1.93678 1.94666 1.94777 1.87117 1.87188 1.88601 1.93550 1.94390 1.94111 1.88113 1.87824 1.88119 3.02553 -1.03177 1.03339 -1.35670 0.81742 2.82986 2.03440 -1.14762 -1.24739 2.91221 0.91133 2.73392 -1.39283 0.65288 -1.31452 0.84192 2.88763 1.12820 -3.05115 -0.98526 -1.11928 0.98456 3.05045 3.05312 -1.12755 0.98407 -0.98771 1.11481 -3.05676 1.74646 -1.38148 -0.45087 2.70438 -2.58678 0.56847 -0.67604 2.48927 1.45870 -1.65917 -2.69649 0.46882 -3.14045 0.02833 -0.01245 -3.12685 3.12778 0.01258 -0.00072 -3.11592 -3.10747 0.06725 0.01060 -3.09785 3.10697 -0.02965 -0.01204 3.13452 -3.13438 0.97487 -1.05319 1.02793 -1.14600 3.10913 -1.08660 3.02265 0.99459 0.01251 -3.12360 3.12700 -0.00912 0.01386 -3.10852 3.12898 0.00660 0.00105 -3.13407 3.10899 -0.02613 0.00184 3.13746 3.13846 -0.00911 3.10253 -0.04449 0.00078 3.13694 -3.11497 0.00748 -0.01381 3.10864 -0.01122 3.12390 3.11871 -0.02936 0.00978 -3.12586 -3.12014 0.02741 -1.54700 0.53805 2.64950 1.58253 -2.61560 -0.50415 -1.15963 0.88418 3.01285 0.99070 3.03451 -1.12000 3.00206 -1.23732 0.89135 3.12062 -1.03330 0.98934 0.97518 3.10444 -1.15610 -1.05303 1.07624 3.09888 -1.05152 3.13672 1.03792 3.10734 1.01240 -1.08640 1.06852 -1.02641 -3.12522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.009519 0.001588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.226959e-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 R57 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 17 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 7 13 20 8 22 23 5 6 26 9 10 11 12 8 27 28 29 30 14 31 15 32 18 33 19 34 14 15 35 36 18 19 24 20 21 37 38 39 40 41 42 25 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.9363 1.8938 1.8453 1.9108 1.4826 1.4773 1.4775 1.5269 1.5227 1.1051 1.4163 1.4209 1.4179 1.4182 1.5395 1.1027 1.1027 1.1218 1.1052 1.4137 1.0943 1.4093 1.0967 1.4113 1.0964 1.4123 1.0974 1.4136 1.4163 1.0948 1.0956 1.4193 1.4184 1.519 1.5375 1.5446 1.1084 1.1115 1.0972 1.0971 1.1052 1.1033 1.5437 1.1095 1.1073 1.1203 1.1051 1.1044 1.1047 1.1208 1.1031 1.1076 1.1043 1.1043 1.1064 1.1055 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 4 13 8 8 22 1 1 1 5 5 6 4 4 9 4 4 11 1 1 1 8 8 27 3 3 3 7 7 29 5 5 14 5 5 15 6 6 18 6 6 19 2 2 14 9 9 13 10 10 13 18 18 19 20 20 20 21 21 37 11 11 16 12 12 16 2 2 2 17 17 41 17 17 17 25 25 43 3 3 3 45 45 46 3 3 3 48 48 49 16 16 16 51 51 52 21 21 21 54 54 55 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 7 20 22 23 23 5 6 26 6 26 26 9 10 10 11 12 12 8 27 28 27 28 28 7 29 30 29 30 30 14 31 31 15 32 32 18 33 33 19 34 34 14 15 15 13 35 35 13 36 36 19 24 24 21 37 38 37 38 38 16 39 39 16 40 40 17 41 42 41 42 42 25 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 100.2049 99.9585 112.6177 113.1837 111.7899 106.0146 112.8909 104.6194 115.6045 108.101 108.9556 122.5739 118.9474 118.4741 122.8706 119.0104 118.1055 112.5335 107.2886 105.4125 112.7381 110.1851 108.3291 111.7699 111.6659 108.3157 109.8814 108.3043 106.7039 120.7308 119.7901 119.4609 121.0546 119.2917 119.6366 120.7729 118.8207 120.3789 121.0039 119.4303 119.5651 119.4949 120.9714 119.4932 120.2665 120.2708 119.4619 119.9722 120.1756 119.8431 117.7776 121.0781 121.1409 114.1501 109.1986 107.9288 109.7168 109.171 106.3742 121.3005 119.414 119.2845 121.0335 119.5598 119.4058 113.652 103.7953 106.7864 111.8063 111.7458 108.59 112.5081 109.1754 108.8227 109.6728 109.9556 106.522 113.5485 109.5385 109.792 107.784 108.0669 107.9426 109.549 112.875 110.5782 108.0666 107.6954 107.9096 110.9686 111.5356 111.6 107.2123 107.2486 108.0606 110.894 111.3781 111.2188 107.7813 107.6155 107.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 20 20 13 13 13 22 22 22 23 23 23 8 8 8 23 23 23 8 8 8 22 22 22 1 1 6 6 26 26 1 1 5 5 26 26 4 4 10 10 4 4 9 9 4 4 12 12 4 4 11 11 1 1 1 27 27 27 28 28 28 5 5 31 31 5 5 32 32 6 6 33 33 6 6 34 34 2 2 15 15 2 2 14 14 19 19 24 24 18 18 24 24 18 18 18 19 19 19 21 21 21 37 37 37 38 38 38 20 20 20 37 37 37 38 38 38 17 17 17 43 43 43 44 44 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 4 4 4 7 7 7 13 13 20 20 20 8 8 8 8 8 8 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 24 24 24 24 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 5 6 26 8 27 28 14 15 17 41 42 7 29 30 7 29 30 45 46 47 45 46 47 48 49 50 48 49 50 9 10 9 10 9 10 11 12 11 12 11 12 14 31 14 31 15 32 15 32 18 33 18 33 19 34 19 34 3 29 30 3 29 30 3 29 30 13 35 13 35 13 36 13 36 16 39 16 39 16 40 16 40 9 35 9 35 10 36 10 36 11 39 11 39 12 40 12 40 51 52 53 51 52 53 2 41 42 2 41 42 2 41 42 25 43 44 25 43 44 25 43 44 54 55 56 54 55 56 54 55 173.3846 -59.0816 59.2476 -77.7814 46.7879 162.0935 116.5685 -65.7583 -71.4337 166.8901 52.2484 156.746 -79.703 37.5088 -75.238 48.3129 165.5247 64.6136 -174.8427 -56.4758 -64.1308 56.4128 174.7798 175.0452 -64.4911 56.5004 -56.51 63.9537 -175.0547 100.0754 -79.133 -25.8192 154.9724 -148.2042 32.5874 -38.7204 142.6421 83.5839 -95.0536 -154.4867 26.8758 -179.9271 1.6348 -0.7151 -179.1533 179.2026 0.7126 -0.0385 -178.5285 -178.0401 3.8593 0.6091 -177.4915 178.0104 -1.705 -0.6922 179.5923 -179.5145 55.9329 -60.2705 58.9691 -65.5835 178.2132 -62.1861 173.2613 57.058 0.7173 -178.9614 179.1606 -0.5181 0.7918 -178.1108 179.2767 0.3741 0.0609 -179.5682 178.1319 -1.4972 0.1062 179.764 179.8213 -0.5209 177.7524 -2.5663 0.0444 179.7258 -178.4632 0.4431 -0.79 178.1163 -0.6455 178.984 178.6842 -1.6863 0.5619 -179.0965 -178.7674 1.5743 -88.7633 30.7034 151.6813 90.5438 -149.9895 -29.0117 -66.4307 50.6739 172.6293 56.7739 173.8785 -64.1661 172.0138 -70.8816 51.0738 178.7713 -59.229 56.6607 55.8479 177.8476 -66.2627 -60.3612 61.6385 177.5282 -60.2494 179.7197 59.4664 178.0331 58.0022 -62.2511 61.2179 -58.8131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.37209999999976 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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 H 1S 2S 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 56 H 1S 2S 1 -0.8656 -1.5344 -3.5355 3.9501 -166.6789 -161.9706 -161.2942 -6.0348 0.4294 -9.7947 -3.3643 1.3440 2.0203 -6.0348 0.4294 -9.7947 -8.5871 -119.3681 -30.6141 -71.4366 -14.5360 -73.1177 -18.4306 -35.3588 -28.2050 -14.5911 -12880.1794 -5243.9692 -1328.4962 -171.6347 -31.7414 -130.3855 -82.0713 33.3922 -46.0251 -3061.1742 -2298.5808 -1082.7215 -157.6366 -30.7512 -10.1478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.37209999999976 AuxInfo=1/0/N:25,24,22,23,21,17,18,19,11,12,9,10,14,15,8,20,7,16,6,5,13,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:56SSNCC3C3CCC3C3C3C3C3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s3s7;s5;s5;s6;s6;s2;s9s13;s10s13;;;s11s16;s12s16;s2s17;s17;s3;s3;s16;s21;s4;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441705 0.0815542 0.0678744 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= 311 311 311 311 311 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 118957 LenC2= 19020 LenP2D= 55422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 305 305 305 305 305 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1705.80944415996 -1705.97314098556 -0.163696825599 -1706.32942942585 -0.356288440287 -1706.33296448352 -0.003535057665 -1706.34244831927 -0.009483835752 -1706.34310971529 -0.000661396024 -1706.34318156787 -0.000071852583 -1706.34319336798 -0.000011800110 -1706.34332317805 -0.000129810065 -1706.34332988776 -0.000006709708 -1706.34332772219 0.000002165565 -1706.34333040965 -0.000002687459 -1706.34333046253 -0.000000052878 -1706.34333046364 -0.000000001113 -1706.34333046366 -0.000000000018 -1706.34333046379 -0.000000000129 -1706.34333046 16 1.700994528952e+03 -8.876093140565e+03 3.033364252805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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. -3.40535675e-01 -6.03675667e-01 -1.39099126e+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 16 16 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 1 1 0.018571951 0.006409411 0.033828606 0.015084786 0.020558498 0.030266066 -0.007866864 0.001423317 -0.002011339 -0.005124510 -0.013262629 -0.026338863 -0.010590856 -0.006097147 0.005400871 0.001490535 0.023463722 0.012537659 -0.015053701 0.000335147 -0.004957250 -0.011263958 0.000657486 0.014300222 0.006503279 -0.001552961 0.008428257 0.001520345 0.004955033 -0.006604841 0.004596234 -0.009185833 0.009842956 -0.000076916 0.002533805 -0.008225155 0.003255166 0.000806194 -0.004573804 0.002454395 -0.005663109 0.010590288 -0.003836942 0.005677065 -0.009071492 -0.003646823 -0.014675925 -0.002709119 0.005698184 0.000885044 -0.000102573 0.001472624 0.002950058 0.007378111 0.000832534 0.003589589 -0.008002025 0.001318253 -0.010484049 -0.022745161 -0.002762008 -0.002307014 -0.001685842 -0.010109708 0.002329063 0.004037716 -0.012228003 -0.007310138 -0.000318048 -0.004409410 -0.007996839 -0.001305126 0.002566773 -0.004390336 0.000811473 -0.003296418 0.004884364 -0.004754936 -0.000104421 -0.005197425 -0.004363568 -0.003340695 0.001369095 0.002246306 0.013843808 -0.001328482 -0.007851307 -0.000371370 0.003497305 0.002167410 -0.004215843 -0.004653411 0.002539320 -0.005792886 0.001182527 -0.003487674 -0.002657503 0.007526242 0.003899070 0.000162531 0.006093233 -0.004466203 0.005917598 -0.000234079 0.002234332 0.004322091 0.004395877 -0.002427977 -0.007428603 -0.000718858 0.002038462 0.002909013 -0.001885855 -0.007857978 -0.000658146 -0.005556575 0.003906382 -0.001036445 -0.004252720 -0.005341159 0.005379287 0.003965083 0.003941322 -0.003846561 0.004021058 -0.004610565 0.006924391 0.004708651 0.000633934 -0.002256440 0.005331948 0.006180466 0.008491300 0.007950149 -0.009672713 -0.004862666 -0.001210251 -0.003844191 0.001449119 0.002481550 0.005315592 -0.005169938 0.001683120 -0.002364634 0.010632954 0.003403151 -0.010733635 0.002841755 -0.005091316 0.003313936 0.005686477 -0.006658269 -0.001027703 -0.000531254 -0.004308394 0.004798685 -0.000762317 -0.002888328 -0.005837338 -0.006476124 -0.003560590 -0.000186822 0.003670329 -0.005749496 0.003807848 0.002181616 -0.002846755 -0.006966247 0.033828606 0.007698187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.37103116156 -1706.37104351956 -0.000012358000 -1706.37104344954 0.000000070026 -1706.37104359376 -0.000000144221 -1706.37104360010 -0.000000006346 -1706.37104360232 -0.000000002221 -1706.37104360247 -0.000000000144 -1706.37104360250 -0.000000000036 -1706.37104360 8 1.699199730484e+03 -8.737791818734e+03 2.965362222630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 402653184 MDV= 402432387 LenX= 402432387 LenY= 402324362 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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-9.919014 -9.917896 -9.914312 -9.910261 -9.909636 -9.908780 -9.908765 -9.908580 -9.907702 -9.906606 -9.905588 -9.905462 -9.904079 -9.895491 -9.892821 -9.885309 -9.877802 -7.672700 -7.669308 -5.696123 -5.692801 -5.691304 -5.688124 -5.681530 -5.678215 -0.834937 -0.792944 -0.780473 -0.744875 -0.727955 -0.703960 -0.699233 -0.678320 -0.675490 -0.673583 -0.649909 -0.635061 -0.623375 -0.615907 -0.588099 -0.557667 -0.553948 -0.550853 -0.539837 -0.526345 -0.517253 -0.507593 -0.503439 -0.456887 -0.440522 -0.429352 -0.422330 -0.418395 -0.412440 -0.410779 -0.403907 -0.399790 -0.398037 -0.391137 -0.381690 -0.377086 -0.375830 -0.374318 -0.372605 -0.366468 -0.359967 -0.357186 -0.348114 -0.344294 -0.340271 -0.332550 -0.328451 -0.327147 -0.321109 -0.317660 -0.310941 -0.306877 -0.301967 -0.299987 -0.297702 -0.295950 -0.294996 -0.286090 -0.278660 -0.266440 -0.261291 -0.229809 -0.228329 -0.222490 -0.215690 -0.185780 -0.183250 -0.160508 -0.056481 -0.043447 -0.040959 -0.035484 0.010514 0.021897 0.030590 0.040736 0.069793 0.080175 0.083131 0.088315 0.095398 0.097764 0.100135 0.102826 0.109064 0.110213 0.111829 0.118668 0.120057 0.128780 0.132027 0.135102 0.137256 0.141910 0.147138 0.148260 0.152334 0.154502 0.155223 0.158859 0.161873 0.167277 0.169563 0.172742 0.176838 0.179978 0.181833 0.186314 0.188715 0.191152 0.194537 0.199390 0.200863 0.204949 0.210100 0.215678 0.217563 0.218630 0.225398 0.227306 0.229534 0.239824 0.246928 0.249024 0.254390 0.258258 0.262831 0.266692 0.272042 0.275650 0.280222 0.287457 0.291990 0.299407 0.302341 0.307431 0.315076 0.318700 0.319072 0.326463 0.328506 0.330719 0.337660 0.340542 0.341760 0.345369 0.352098 0.353051 0.356587 0.364548 0.368245 0.371823 0.374238 0.378670 0.380253 0.384097 0.388029 0.393151 0.397113 0.406572 0.408754 0.414761 0.417249 0.420308 0.426306 0.431307 0.432377 0.436399 0.441414 0.448838 0.454482 0.460840 0.463554 0.476886 0.483157 0.494308 0.496796 0.506368 0.511685 0.526783 0.528037 0.541546 0.546461 0.551034 0.568526 0.592292 0.607287 0.610355 0.619776 0.625537 0.636451 0.644735 0.652097 0.656528 0.665418 0.669871 0.693734 0.712277 0.720558 0.728095 0.749768 0.751823 0.771282 0.787470 0.791399 0.802576 0.823822 0.839696 0.846135 0.854484 0.882090 0.893495 0.897811 0.906135 0.916964 0.940907 0.946016 0.949458 0.955566 0.958389 0.969999 0.982560 0.991452 1.016652 1.017820 1.018489 1.032101 1.036961 1.044138 1.047969 1.060643 1.067429 1.077741 1.080145 1.089624 1.091643 1.095596 1.108776 1.118921 1.126342 1.129536 1.142159 1.160843 1.167652 1.171936 1.191068 1.199162 1.215209 1.222199 1.245074 1.256013 1.275282 1.293680 1.295262 1.338617 1.363697 1.380394 1.393038 1.406160 1.480226 1.484719 1.509454 5.165833 5.180875 5.199319 5.213977 5.240474 5.285964 7.480125 7.490215 22.307394 22.383039 22.491342 22.500017 22.538662 22.552329 22.573846 22.575789 22.577887 22.592601 22.595308 22.615923 22.637795 22.650545 22.655222 22.663874 22.669554 22.706864 22.708948 22.716576 22.784760 22.792532 31.521200 191.724011 191.740682 121.096150 121.096180 22.050300 15.956901 15.956039 15.957872 15.955117 15.958654 15.956554 15.954930 15.956747 15.957916 15.954664 15.957745 15.954603 15.954493 15.954727 15.954946 15.954258 15.954774 15.954255 15.956123 15.958303 15.958991 15.957838 18.392841 18.393480 17.452958 17.453557 17.460493 17.460752 17.473131 17.473563 1.746958 1.475570 1.500826 1.577578 1.492324 1.590755 1.572997 1.590113 1.599800 1.565466 1.548404 1.418891 1.714696 1.740355 1.594600 1.518432 1.448524 1.530043 1.702181 1.485084 1.381573 1.407904 1.357600 1.136903 1.157731 1.091832 1.153881 1.295139 1.246074 1.019387 1.318375 1.231484 1.172521 1.142305 1.117640 1.097115 1.039697 1.087084 1.180414 1.246217 1.153238 1.358833 1.226291 1.045328 1.185354 1.144018 1.189929 1.196532 1.179540 1.210195 1.408824 1.276223 1.284994 1.334637 1.374576 1.319540 1.397568 1.334069 1.136226 1.671671 1.677461 1.138932 1.152516 1.423749 1.273592 1.866821 1.836215 1.668663 1.592729 1.361948 1.426790 1.441743 1.907151 2.020545 2.091349 2.103801 1.162587 1.192629 1.202572 1.222328 1.281973 1.204128 1.194200 1.191780 1.405666 1.427398 1.206557 1.166642 1.067006 1.061341 1.046902 0.905841 1.208517 1.305333 1.249976 1.295580 1.242896 1.276597 1.216652 1.179615 1.220904 1.058103 1.191679 1.177200 1.278711 1.182601 0.997569 1.389669 1.049195 1.128697 1.169102 1.212142 1.096137 1.362367 1.230741 1.125092 1.216019 1.413676 1.351208 1.249384 1.462455 1.221723 1.403340 1.461258 1.338186 1.285668 1.399571 1.365290 1.228032 1.257418 1.404489 1.478569 1.349618 1.340098 1.492580 1.449170 1.432834 1.504127 1.303361 1.623358 1.645388 1.360630 1.596679 1.681932 1.546775 1.746529 1.675204 1.825386 1.642244 1.727782 1.675695 1.727098 1.675335 1.809549 2.119963 1.792490 2.113957 1.961705 2.011006 2.051645 1.651048 1.941829 1.849747 2.094417 1.870664 2.105327 2.243792 2.155174 2.087311 1.626030 2.163755 2.084842 1.884110 2.242209 1.921388 2.114534 2.261865 2.201440 1.962812 2.237125 1.972067 2.330941 1.886583 2.003604 2.268566 1.970797 2.281063 2.349032 3.091433 2.932727 3.061572 2.619339 2.158926 2.465644 2.428401 2.297900 2.100142 2.534108 2.262866 2.444452 2.285469 2.374845 2.382071 2.412249 2.330278 2.619368 2.530636 2.529514 2.579832 2.591837 2.921167 3.016796 2.897836 2.895628 2.941848 2.948839 3.001152 2.975618 3.040308 2.981947 2.997535 3.044478 3.137232 2.758636 2.966452 2.905102 2.865468 2.910760 2.953666 2.797134 2.805814 2.753278 2.762065 2.765143 2.909352 2.673032 2.808067 2.724251 2.773078 2.644860 2.628505 2.805128 2.671292 2.750666 2.658571 2.627628 2.643504 2.686303 2.618027 2.682259 2.750390 2.584480 2.702893 2.740844 2.865122 3.109630 2.755988 2.804343 2.833720 3.099264 3.582576 3.056853 13.889504 13.891328 13.835521 13.839990 13.877922 13.868998 29.742035 29.763899 57.407738 57.406613 57.414289 57.394529 57.414259 57.408446 57.403366 57.407639 57.408210 57.405090 57.397553 57.401947 57.394329 57.385601 57.389248 57.386300 57.374107 57.396338 57.392368 57.392173 57.381679 57.384423 80.072251 495.254103 495.275539 1.699199730484D+03 PT12517.900S 2017-04-28T13:46:48.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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|56 H 1S|2S 0.74102 1.22738 0.97751 1.00775 1.06718 0.86162 1.78992 1.81048 1.79663 0.21219 0.20912 0.21177 0.59204 0.85344 0.67046 0.30243 0.88851 0.54876 0.74100 1.22742 0.97701 1.00813 1.06733 0.85180 1.79237 1.80823 1.79713 0.21176 0.20945 0.21111 0.62523 0.82458 0.68430 0.35666 0.85359 0.51576 1.15939 0.83089 0.83676 0.72364 1.05233 0.93530 1.03309 0.22620 0.07338 0.18679 1.17424 0.81384 0.69203 0.98814 0.88927 0.89271 0.87438 0.11941 0.21456 0.27724 1.17434 0.81385 0.75703 0.33955 0.89157 0.84242 0.87771 -0.22441 -0.02761 -0.10182 1.17437 0.81388 0.75481 0.34379 0.78103 0.88979 0.92791 0.20156 -0.23515 -0.23192 1.17425 0.81410 0.71838 0.77926 0.85289 0.92485 0.91145 0.14808 0.17539 0.23210 1.17433 0.81413 0.73625 0.58818 0.82795 0.91160 0.90639 0.10255 0.10782 0.14277 1.17433 0.81394 0.75293 0.53476 0.91120 0.84761 0.87960 0.03807 0.21804 0.18653 1.17435 0.81396 0.75240 0.54162 0.92093 0.83671 0.87850 0.16426 0.18481 0.21770 1.17435 0.81397 0.75353 0.52282 0.75730 0.92963 0.94868 0.24092 -0.00575 0.20015 1.17434 0.81398 0.75179 0.53391 0.76963 0.93505 0.93268 0.24880 0.13729 0.14515 1.17435 0.81396 0.74073 0.62891 0.86307 0.85072 0.89803 0.02651 0.14786 0.09128 1.17437 0.81397 0.75458 0.52041 0.92554 0.82185 0.88016 0.07376 0.12125 0.18050 1.17435 0.81399 0.75371 0.50369 0.90794 0.84506 0.87934 -0.06460 0.22409 0.14842 1.17437 0.81400 0.75991 0.35549 0.76078 0.91295 0.92884 0.19764 -0.12784 -0.23490 1.17428 0.81423 0.72688 0.58179 0.91967 0.85217 0.89833 0.16994 0.02314 0.16803 1.17435 0.81398 0.75075 0.54403 0.76915 0.93465 0.93198 0.24918 0.14625 0.11281 1.17435 0.81401 0.75134 0.53296 0.77330 0.92550 0.93730 0.24901 0.08305 0.16619 1.17428 0.81416 0.71689 0.78191 0.93253 0.90256 0.83943 0.28784 0.15827 0.14515 1.17425 0.81429 0.72681 0.58402 0.90264 0.86530 0.90851 0.15155 0.03804 0.15797 1.17426 0.81429 0.73606 0.67402 0.93898 0.81842 0.93992 0.21111 0.10505 0.22405 1.17425 0.81430 0.73541 0.67983 0.94772 0.90520 0.84791 0.22629 0.17180 0.13572 1.17415 0.81429 0.72566 0.71498 0.93012 0.88742 0.93790 0.23338 0.14978 0.24593 1.17422 0.81434 0.72653 0.67157 0.92411 0.87896 0.91966 0.23120 0.13157 0.22176 0.51975 0.20773 0.51500 0.20901 0.51013 0.21115 0.52176 0.28481 0.51722 0.24360 0.52022 0.23401 0.52092 0.24599 0.51861 0.22318 0.52113 0.24554 0.51795 0.22871 0.51946 0.23538 0.51618 0.25050 0.51756 0.28146 0.52107 0.24135 0.52095 0.24188 0.51290 0.22329 0.51662 0.22186 0.51903 0.28854 0.51703 0.26504 0.51842 0.29109 0.51679 0.25573 0.51694 0.24806 0.51646 0.25319 0.51765 0.29588 0.51833 0.24881 0.51202 0.25074 0.51406 0.26083 0.51418 0.26265 0.51510 0.26904 0.51599 0.26624 0.51586 0.27869 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 S S 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 H H 0.231783 0.237162 -0.057768 -0.935842 0.657358 0.579925 -0.730736 -0.311960 -0.357005 -0.485257 -0.335594 -0.442627 -0.235416 -0.266387 -0.185997 0.458755 -0.328452 -0.427139 -0.407009 -0.753016 -0.323388 -0.636162 -0.638431 -0.813599 -0.693919 0.272522 0.275982 0.278720 0.193434 0.239185 0.245768 0.233089 0.258213 0.233329 0.253332 0.245158 0.233320 0.200982 0.237572 0.237167 0.263819 0.261517 0.192434 0.217933 0.190493 0.227472 0.235006 0.230351 0.186474 0.232859 0.237234 0.225110 0.223164 0.215863 0.217764 0.205452 0.00000 -9.92176 -9.92151 -9.92083 -9.91901 -9.91790 -9.91431 -9.91026 -9.90964 -9.90878 -9.90876 -9.90858 -9.90770 -9.90661 -9.90559 -9.90546 -9.90408 -9.89549 -9.89282 -9.88531 -9.87780 -7.67270 -7.66931 -5.69612 -5.69280 -5.69130 -5.68812 -5.68153 -5.67822 -0.83494 -0.79294 -0.78047 -0.74487 -0.72796 -0.70396 -0.69923 -0.67832 -0.67549 -0.67358 -0.64991 -0.63506 -0.62338 -0.61591 -0.58810 -0.55767 -0.55395 -0.55085 -0.53984 -0.52635 -0.51725 -0.50759 -0.50344 -0.45689 -0.44052 -0.42935 -0.42233 -0.41840 -0.41244 -0.41078 -0.40391 -0.39979 -0.39804 -0.39114 -0.38169 -0.37709 -0.37583 -0.37432 -0.37260 -0.36647 -0.35997 -0.35719 -0.34811 -0.34429 -0.34027 -0.33255 -0.32845 -0.32715 -0.32111 -0.31766 -0.31094 -0.30688 -0.30197 -0.29999 -0.29770 -0.29595 -0.29500 -0.28609 -0.27866 -0.26644 -0.26129 -0.22981 -0.22833 -0.22249 -0.21569 -0.18578 -0.18325 -0.16051 -0.05648 -0.04345 -0.04096 -0.03548 0.01051 0.02190 0.03059 0.04074 0.06979 0.08017 0.08313 0.08831 0.09540 0.09776 0.10013 0.10283 0.10906 0.11021 0.11183 0.11867 0.12006 0.12878 0.13203 0.13510 0.13726 0.14191 0.14714 0.14826 0.15233 0.15450 0.15522 0.15886 0.16187 0.16728 0.16956 0.17274 0.17684 0.17998 0.18183 0.18631 0.18872 0.19115 0.19454 0.19939 0.20086 0.20495 0.21010 0.21568 0.21756 0.21863 0.22540 0.22731 0.22953 0.23982 0.24693 0.24902 0.25439 0.25826 0.26283 0.26669 0.27204 0.27565 0.28022 0.28746 0.29199 0.29941 0.30234 0.30743 0.31508 0.31870 0.31907 0.32646 0.32851 0.33072 0.33766 0.34054 0.34176 0.34537 0.35210 0.35305 0.35659 0.36455 0.36825 0.37182 0.37424 0.37867 0.38025 0.38410 0.38803 0.39315 0.39711 0.40657 0.40875 0.41476 0.41725 0.42031 0.42631 0.43131 0.43238 0.43640 0.44141 0.44884 0.45448 0.46084 0.46355 0.47689 0.48316 0.49431 0.49680 0.50637 0.51168 0.52678 0.52804 0.54155 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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 0.74108 1.22729 0.97860 1.00752 1.07326 0.87815 1.78881 1.80578 1.79951 0.21273 0.21034 0.21156 0.57207 0.78627 0.70289 0.34678 0.82659 0.67238 0.74104 1.22735 0.97795 1.00778 1.07181 0.87056 1.79018 1.81140 1.79364 0.21233 0.20903 0.21225 0.59253 0.86371 0.63066 0.35854 0.93353 0.52486 1.15939 0.83096 0.83243 0.72400 0.99076 0.89548 1.12257 0.17484 0.03859 0.31656 1.17437 0.81388 0.69922 0.94193 0.85874 0.86782 0.87177 0.10411 0.18517 0.29669 1.17441 0.81390 0.75349 0.40638 0.87577 0.89423 0.80532 -0.17151 -0.13947 0.07648 1.17439 0.81393 0.75082 0.39965 0.78584 0.87968 0.91851 0.20266 -0.22082 -0.23490 1.17436 0.81413 0.71809 0.78736 0.79890 0.93457 0.90063 0.14438 0.21446 0.18415 1.17438 0.81419 0.73439 0.60147 0.80262 0.92422 0.89033 0.07309 0.15174 0.11982 1.17439 0.81397 0.75353 0.55458 0.90695 0.91378 0.79157 0.03280 0.20750 0.20923 1.17439 0.81399 0.75240 0.55602 0.91594 0.89349 0.80080 0.09503 0.14301 0.24432 1.17438 0.81399 0.75104 0.54953 0.76224 0.91442 0.93755 0.23421 0.02504 0.19695 1.17440 0.81400 0.75181 0.55454 0.76901 0.91556 0.92484 0.24363 0.12820 0.15372 1.17445 0.81401 0.74122 0.63508 0.83917 0.89957 0.82237 0.03222 0.07291 0.15778 1.17441 0.81401 0.75429 0.53707 0.91794 0.88788 0.79977 0.04309 0.10608 0.23340 1.17440 0.81404 0.75347 0.52582 0.90475 0.90546 0.79929 -0.03242 0.18939 0.18643 1.17444 0.81405 0.75807 0.39891 0.75919 0.89226 0.91562 0.18260 -0.10266 -0.22187 1.17432 0.81426 0.72681 0.59100 0.90711 0.85817 0.88590 0.15184 0.04730 0.15178 1.17439 0.81403 0.75031 0.56050 0.77285 0.91466 0.92361 0.25120 0.11902 0.11832 1.17440 0.81404 0.75089 0.55373 0.77358 0.90931 0.92765 0.24453 0.09792 0.14141 1.17440 0.81416 0.71829 0.79083 0.91952 0.91010 0.78567 0.26044 0.17840 0.13911 1.17430 0.81432 0.72545 0.59939 0.88770 0.85798 0.90697 0.14134 0.05314 0.15838 1.17431 0.81434 0.73462 0.68289 0.91877 0.85051 0.90120 0.20612 0.14126 0.19218 1.17430 0.81434 0.73404 0.68899 0.94049 0.83797 0.89579 0.22258 0.12083 0.18443 1.17420 0.81432 0.72360 0.72956 0.92166 0.87509 0.93411 0.23001 0.15270 0.25139 1.17426 0.81438 0.72509 0.68573 0.91734 0.87768 0.90424 0.23194 0.15176 0.20555 0.51251 0.21349 0.51041 0.22142 0.50787 0.22850 0.51183 0.30278 0.51458 0.25957 0.51516 0.22777 0.51551 0.24327 0.51176 0.21703 0.51617 0.25227 0.51396 0.23444 0.51464 0.24144 0.51095 0.26624 0.51130 0.29025 0.51608 0.25244 0.51620 0.25425 0.50966 0.24472 0.51186 0.22715 0.51389 0.29877 0.51114 0.27539 0.50902 0.30423 0.51309 0.26426 0.51370 0.25730 0.51316 0.26367 0.50808 0.30711 0.51452 0.25533 0.50667 0.25649 0.50993 0.26387 0.51010 0.26549 0.51052 0.27809 0.51120 0.27238 0.51086 0.28420 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 S S 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 H H 0.158386 0.170837 -0.085580 -0.813687 0.511007 0.530258 -0.671015 -0.286242 -0.358309 -0.389392 -0.359351 -0.429719 -0.188786 -0.267941 -0.220631 0.429389 -0.308485 -0.398883 -0.387472 -0.690919 -0.318966 -0.616201 -0.613765 -0.806632 -0.687967 0.274006 0.268165 0.263628 0.185393 0.225855 0.257070 0.241214 0.271203 0.231562 0.251600 0.243918 0.222806 0.198448 0.231480 0.229552 0.245627 0.260999 0.187337 0.213471 0.186750 0.222652 0.229000 0.223174 0.184813 0.230154 0.236839 0.226197 0.224413 0.211383 0.216415 0.204943 0.00000 -5.09987377e-01 -7.10122468e-01 -1.50476131e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2963 -1.8050 -3.8247 4.4234 -163.4663 -156.8071 -167.3860 1.1302 -2.4193 -10.5144 -0.9132 5.7460 -4.8328 1.1302 -2.4193 -10.5144 -44.5029 -113.4922 -60.4074 -60.1034 -18.5629 -95.3983 -45.5197 -47.6094 -34.9334 -13.1739 -15623.7161 -4511.3059 -1367.5098 -166.6480 -217.5268 -96.6926 -166.5474 -207.4119 -128.6050 -3347.6745 -2892.4987 -1016.5399 -221.6983 -87.6585 -62.4730 0 -1706.3710436 8.156E-9 7.03E-6 -0.6789425,4.2720207,-3.5930781,0.8403011,-1.7986651,-7.8172223 C01 [X(C22H31N1S2)] -0.5099874 -0.7101225 -1.5047613 @ -0.000016489 -0.000015751 -0.000007777 -0.000004113 -0.000004076 0.000012350 -0.000008541 -0.000000430 -0.000016627 0.000011550 0.000017704 0.000007454 -0.000020052 -0.000001677 0.000009918 0.000002975 -0.000011263 0.000000057 0.000031305 0.000008808 0.000020874 0.000003019 -0.000007269 0.000002764 0.000020195 0.000002315 0.000000257 -0.000002434 -0.000008607 -0.000003250 0.000000879 0.000009495 -0.000002155 -0.000000411 0.000005979 0.000000824 0.000023750 0.000001520 0.000008974 -0.000015925 -0.000001370 0.000002161 -0.000010474 -0.000000977 -0.000002333 0.000002340 -0.000001717 -0.000010045 -0.000004069 0.000004932 -0.000001925 0.000007394 -0.000008268 -0.000003204 -0.000009115 0.000002826 -0.000007708 -0.000007337 0.000002585 -0.000002756 0.000002532 0.000002074 0.000006043 0.000004815 -0.000010973 0.000015343 0.000000247 0.000012704 0.000006499 0.000001165 -0.000005622 -0.000012407 -0.000000090 -0.000002194 -0.000002747 -0.000005901 -0.000001098 -0.000007061 -0.000007747 -0.000003546 -0.000001285 -0.000008918 -0.000005671 -0.000000288 0.000003262 0.000003963 0.000004402 -0.000001709 -0.000000141 -0.000000827 -0.000008240 -0.000006087 0.000000435 0.000000370 0.000004917 0.000004446 0.000003207 -0.000007909 -0.000001978 0.000002669 0.000001686 -0.000004788 0.000000633 -0.000004655 -0.000001528 0.000001649 0.000007232 0.000001773 0.000003679 0.000002312 0.000001893 0.000002793 0.000003069 0.000002290 0.000001651 -0.000003087 -0.000002410 0.000002741 0.000001848 -0.000005624 -0.000000275 0.000002148 0.000007651 -0.000000953 0.000002144 0.000007676 0.000000401 0.000003872 0.000004264 -0.000001317 0.000000502 0.000000421 -0.000000742 0.000000823 -0.000003364 -0.000005140 0.000000651 0.000000833 0.000000173 -0.000000149 0.000003061 -0.000003366 -0.000004009 -0.000000226 -0.000002795 0.000001820 -0.000007802 0.000004867 -0.000000054 -0.000004801 -0.000000072 -0.000002391 0.000002062 -0.000006190 -0.000001033 -0.000008914 0.000008159 0.000000838 -0.000010400 0.000001298 0.000003827 0.000000070 0.000001797 0.000002108 0.000001091 0.000000898 0.000005321 -0.000001654 342.37209999999976 AuxInfo=1/0/N:25,24,22,23,21,17,18,19,11,12,9,10,14,15,8,20,7,16,6,5,13,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:56SSNCC3C3CCC3C3C3C3C3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s3s7;s5;s5;s6;s6;s2;s9s13;s10s13;;;s11s16;s12s16;s2s17;s17;s3;s3;s16;s21;s4;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000024652 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H31NS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.37209999999976 0 1 AuxInfo=1/0/N:25,24,22,23,21,17,18,19,11,12,9,10,14,15,8,20,7,16,6,5,13,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:56SSNCC3C3CCC3C3C3C3C3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s3s7;s5;s5;s6;s6;s2;s9s13;s10s13;;;s11s16;s12s16;s2s17;s17;s3;s3;s16;s21;s4;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7864.inp" -scrdir="/scratch/" chk=000024652-Freq.chk nprocshared=8 mem=31GB #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 000024652 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 32 32 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 1 1 31.9720718 31.9720718 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 1.0078250 1.0078250 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 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 (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| 0.000179 0.000036 0.138861 0.023143 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2366.8588544299 328 748 328 101 101 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 56 56 56 1.00e+00 60 F C22H31NS2 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 0 342.37209999999976 AuxInfo=1/0/N:25,24,22,23,21,17,18,19,11,12,9,10,14,15,8,20,7,16,6,5,13,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)(13,14)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.3,19.3,20.3,21.3/rA:56SSNCC3C3CCC3C3C3C3C3C3C3C3CC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s1;s3s7;s5;s5;s6;s6;s2;s9s13;s10s13;;;s11s16;s12s16;s2s17;s17;s3;s3;s16;s21;s4;s7;s7;s8;s8;s9;s10;s11;s12;s14;s15;s17;s17;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441705 0.0815542 0.0678744 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= 24310 NPrTT= 118957 LenC2= 19020 LenP2D= 55422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.07D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 304 305 305 305 305 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1705.87858729655 -1706.01512526702 -0.136537970462 -1706.35129671628 -0.336171449263 -1706.35849567429 -0.007198958011 -1706.37029045370 -0.011794779413 -1706.37079528449 -0.000504830787 -1706.37084146636 -0.000046181865 -1706.37085352830 -0.000012061946 -1706.37095623233 -0.000102704033 -1706.37095581636 0.000000415974 -1706.37095657687 -0.000000760509 -1706.37095688145 -0.000000304580 -1706.37095690016 -0.000000018712 -1706.37095690101 -0.000000000849 -1706.37095690111 -0.000000000100 -1706.37095690111 0.000000000005 -1706.37095690 16 1.699200183674e+03 -8.737792528920e+03 2.965362533914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803980. IVT= 346554 IEndB= 346554 NGot= 4160749568 MDV= 2704751069 LenX= 2704751069 LenY= 2704643044 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 4160748676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473473911. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 4.83D+02 8.44D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.03D+02 1.58D+00. 168 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 3.49D-01 5.10D-02. 168 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 9.12D-05 7.98D-04. 93 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 9.26D-09 5.32D-06. 7 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 5.41D-13 7.51D-08. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 4.39D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 775 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.225 -16.563 291.964 -0.112 -4.780 224.113 527.111 -41.334 500.915 0.712 -23.388 450.554 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5293.700S 2017-04-28T13:58:00.000+02:00 -88.07171 -88.06880 -13.98988 -9.94173 -9.93217 -9.92176 -9.92152 -9.92082 -9.91901 -9.91788 -9.91431 -9.91026 -9.90964 -9.90878 -9.90875 -9.90859 -9.90771 -9.90660 -9.90560 -9.90546 -9.90406 -9.89549 -9.89283 -9.88531 -9.87781 -7.67270 -7.66929 -5.69612 -5.69279 -5.69130 -5.68811 -5.68153 -5.67820 -0.83493 -0.79294 -0.78047 -0.74487 -0.72796 -0.70396 -0.69924 -0.67832 -0.67549 -0.67358 -0.64991 -0.63506 -0.62337 -0.61591 -0.58810 -0.55767 -0.55395 -0.55085 -0.53984 -0.52635 -0.51725 -0.50759 -0.50344 -0.45688 -0.44052 -0.42935 -0.42233 -0.41839 -0.41244 -0.41078 -0.40391 -0.39979 -0.39803 -0.39114 -0.38169 -0.37709 -0.37583 -0.37432 -0.37260 -0.36647 -0.35997 -0.35719 -0.34811 -0.34429 -0.34027 -0.33255 -0.32845 -0.32715 -0.32111 -0.31766 -0.31094 -0.30687 -0.30196 -0.29999 -0.29770 -0.29595 -0.29500 -0.28609 -0.27866 -0.26644 -0.26129 -0.22981 -0.22833 -0.22249 -0.21569 -0.18577 -0.18325 -0.16050 -0.05648 -0.04345 -0.04096 -0.03549 0.01053 0.02190 0.03059 0.04074 0.06980 0.08018 0.08315 0.08831 0.09540 0.09777 0.10014 0.10283 0.10906 0.11021 0.11183 0.11867 0.12005 0.12878 0.13203 0.13510 0.13726 0.14191 0.14714 0.14826 0.15234 0.15451 0.15522 0.15886 0.16187 0.16728 0.16956 0.17275 0.17684 0.17998 0.18183 0.18632 0.18872 0.19116 0.19454 0.19939 0.20086 0.20495 0.21011 0.21568 0.21756 0.21864 0.22540 0.22731 0.22954 0.23984 0.24694 0.24903 0.25440 0.25826 0.26285 0.26669 0.27204 0.27565 0.28022 0.28747 0.29199 0.29940 0.30234 0.30742 0.31508 0.31871 0.31908 0.32647 0.32851 0.33073 0.33767 0.34055 0.34177 0.34537 0.35210 0.35305 0.35658 0.36456 0.36825 0.37182 0.37423 0.37868 0.38026 0.38410 0.38804 0.39316 0.39713 0.40658 0.40878 0.41478 0.41727 0.42031 0.42631 0.43131 0.43238 0.43641 0.44141 0.44883 0.45448 0.46085 0.46356 0.47689 0.48316 0.49432 0.49680 0.50638 0.51167 0.52681 0.52803 0.54156 0.54647 0.55104 0.56854 0.59231 0.60729 0.61035 0.61977 0.62553 0.63644 0.64474 0.65210 0.65655 0.66542 0.66987 0.69372 0.71230 0.72057 0.72809 0.74976 0.75183 0.77129 0.78748 0.79138 0.80258 0.82383 0.83970 0.84614 0.85449 0.88210 0.89349 0.89783 0.90615 0.91697 0.94091 0.94601 0.94946 0.95556 0.95839 0.97000 0.98256 0.99146 1.01665 1.01782 1.01849 1.03211 1.03696 1.04414 1.04798 1.06064 1.06743 1.07774 1.08015 1.08963 1.09164 1.09560 1.10878 1.11892 1.12634 1.12954 1.14217 1.16085 1.16765 1.17196 1.19109 1.19917 1.21522 1.22220 1.24507 1.25602 1.27528 1.29368 1.29527 1.33862 1.36370 1.38039 1.39304 1.40615 1.48022 1.48473 1.50945 5.16583 5.18089 5.19932 5.21401 5.24047 5.28599 7.48014 7.49022 22.30739 22.38304 22.49134 22.50002 22.53866 22.55233 22.57385 22.57579 22.57789 22.59260 22.59531 22.61593 22.63779 22.65055 22.65522 22.66388 22.66955 22.70686 22.70896 22.71658 22.78476 22.79253 31.52121 191.72403 191.74068 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 S S 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 H H 0.158404 0.170871 -0.085543 -0.813524 0.510759 0.530556 -0.671061 -0.286294 -0.358332 -0.389336 -0.359356 -0.429851 -0.188879 -0.267919 -0.220533 0.429309 -0.308569 -0.398888 -0.387443 -0.690863 -0.318970 -0.616137 -0.613778 -0.806637 -0.687960 0.273967 0.268144 0.263646 0.185400 0.225850 0.257098 0.241236 0.271169 0.231544 0.251581 0.243923 0.222825 0.198475 0.231490 0.229538 0.245613 0.260989 0.187345 0.213472 0.186734 0.222637 0.228981 0.223170 0.184803 0.230155 0.236839 0.226206 0.224410 0.211381 0.216418 0.204940 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 S S N C C C C C C C C C C C C C C C C C C C C C C 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2761 10.8681 13.4030 15.6751 19.2942 25.5626 27.7331 31.5178 48.5236 54.4754 78.0736 85.1402 95.7177 112.9226 126.3198 146.1381 156.2723 178.8158 189.6036 212.4500 218.5487 227.4037 238.0567 257.2436 275.5568 283.7014 297.5743 314.1924 322.0133 338.4480 357.3608 366.0960 402.5668 404.8462 408.2640 418.5055 444.3958 463.8775 507.7881 512.2886 549.0348 589.3543 625.8871 630.3536 655.0529 690.2046 694.6893 725.0016 738.3588 744.8384 756.1446 762.5269 795.2688 799.8723 813.7131 834.4351 844.8429 848.4915 857.3024 864.1139 866.3619 919.0346 956.0893 957.1072 976.8422 985.0466 987.2257 1002.0664 1003.9846 1011.7878 1012.5635 1015.6742 1033.9626 1047.2283 1061.1797 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