Gaussian 09 GINC-KIMIK2066 CBGUSER 000145063 EM64L-G09RevD.01 21-Jul-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 296.2374999999998 0 1 AuxInfo=1/0/N:21,17,16,24,22,23,7,9,11,19,20,5,8,10,14,18,12,15,4,6,13,3,2,1/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,14.3,16.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CC3CCC2C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s12;s14;s16;s3s11;s15;s15;s17;s19;s20;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26683.inp" -scrdir="/scratch/" chk=000145063.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 000145063 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 13 6 12 13 18 5 6 8 25 7 26 27 10 9 28 29 11 30 31 10 32 33 34 18 35 36 15 37 38 14 16 39 40 19 20 17 41 42 21 43 44 22 45 23 46 47 48 49 24 50 24 51 52 1.2345 1.3691 1.4628 1.4036 1.1604 1.5445 1.5191 1.5349 1.0987 1.524 1.0957 1.0981 1.3441 1.5268 1.0975 1.0958 1.5225 1.0973 1.0984 1.4991 1.0959 1.0964 1.0871 1.4688 1.0962 1.0944 1.5015 1.0954 1.0978 1.527 1.5298 1.0952 1.0927 1.3949 1.395 1.5283 1.0968 1.0967 1.5203 1.0965 1.095 1.3948 1.0868 1.395 1.0861 1.0947 1.0947 1.0945 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 5 6 6 8 4 4 4 7 7 26 2 2 4 5 5 5 9 9 28 4 4 4 11 11 30 7 7 7 10 10 32 6 6 9 8 8 8 18 18 35 2 2 2 15 15 37 1 1 2 13 13 13 16 16 39 12 12 19 14 14 14 17 17 41 16 16 16 21 21 43 15 15 22 15 15 23 17 17 17 47 47 48 19 19 24 20 20 24 22 22 23 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 6 8 25 8 25 25 7 26 27 26 27 27 4 10 10 9 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 9 34 34 18 35 36 35 36 36 15 37 38 37 38 38 2 14 14 16 39 40 39 40 40 19 20 20 17 41 42 41 42 42 21 43 44 43 44 44 22 45 45 23 46 46 47 48 49 48 49 49 24 50 50 24 51 51 23 52 52 120.3497 120.3532 119.2971 112.2919 108.3242 106.8103 113.2975 106.7709 109.1052 111.8239 110.3138 110.5817 108.3397 108.7664 106.8572 117.6317 119.6365 122.7141 110.7217 109.4825 110.1761 109.7864 109.681 106.9159 111.0808 111.0589 110.5961 107.6815 110.6677 105.5844 112.7385 108.8854 110.0781 109.3862 108.5155 107.0781 123.6687 120.9482 115.2138 110.6329 110.1006 111.1874 109.3891 108.2545 107.1863 111.9736 110.9654 108.8848 110.1913 109.3882 105.1965 123.1786 120.238 116.5834 112.5582 108.2377 112.5586 108.314 105.6941 109.3687 119.9991 120.0062 119.9947 111.3456 110.014 108.9531 109.6772 109.7709 106.9771 111.4876 109.7679 111.1485 108.9409 108.3663 106.9974 120.0083 120.7002 119.2915 119.9921 121.0288 118.9766 110.9796 111.0186 110.2724 108.3279 108.0819 108.0537 119.9986 120.0004 120.001 120.004 120.0046 119.9913 120.0023 120.0034 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 3 3 18 18 11 11 16 16 -1 -2 180.0895 estimate D2E/DX2|estimate D2E/DX2 179.9938 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 12 12 13 13 6 6 6 13 13 13 6 6 12 12 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 2 2 4 4 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 33 33 2 2 37 37 38 38 1 1 1 2 2 2 13 13 13 39 39 39 40 40 40 12 12 20 20 12 12 19 19 14 14 14 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 15 15 45 45 15 15 46 46 19 19 50 50 20 20 51 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 6 6 6 6 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 4 10 4 10 15 37 38 15 37 38 1 14 1 14 7 26 27 7 26 27 7 26 27 2 10 2 10 2 10 11 30 31 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 9 34 9 34 10 32 33 10 32 33 10 32 33 18 35 36 18 35 36 18 35 36 6 34 6 34 6 34 19 20 19 20 19 20 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 22 45 22 45 23 46 23 46 21 43 44 21 43 44 21 43 44 47 48 49 47 48 49 47 48 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 52 58.5038 -120.0111 -121.4862 59.9989 92.0138 -31.5721 -146.8976 -87.996 148.418 33.0925 -179.9987 -0.0589 0.0111 179.9509 41.6174 162.2588 -79.7517 167.4952 -71.8634 46.1261 -75.1026 45.5389 163.5283 170.5401 -10.9941 47.4136 -134.1206 -72.7164 105.7494 72.8847 -167.2981 -50.4106 -161.8282 -42.011 74.8765 -43.0361 76.7811 -166.3314 -59.5592 61.6218 178.9323 178.6567 -60.1624 57.1482 62.8531 -175.9659 -58.6554 175.9368 0.8953 -2.4994 -177.5409 45.2138 166.7981 -76.1043 -75.7873 45.797 162.8946 167.0135 -71.4022 45.6954 -179.4122 59.5543 -59.0859 58.7794 -62.254 179.1057 -56.158 -177.1914 64.1683 -15.0232 160.277 -136.3233 38.9769 107.1788 -77.521 -89.979 89.999 34.0411 -145.981 149.2239 -30.7982 -30.0501 89.6286 -149.3739 150.0083 -90.3131 30.6845 -61.5141 60.2959 177.2745 178.8515 -59.3385 57.6401 61.7307 -176.4593 -59.4808 179.9881 0.0246 0.0101 -179.9534 -179.9855 0.5954 -0.0075 -179.4267 -178.4844 -57.6765 60.4937 59.5104 -179.6818 -61.5115 -57.7518 63.0561 -178.7737 -60.6358 59.9031 179.6286 178.0738 -61.3872 58.3383 61.9963 -177.4647 -57.7392 -0.0129 -179.987 179.9511 -0.023 0.0077 -179.8686 179.4387 -0.4376 0.0131 179.9788 179.9872 -0.0471 -0.0105 -179.9762 179.8659 -0.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17702 LenP2D= 54531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.15D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00225 0.00340 0.00376 0.00405 0.00484 0.00497 0.00498 0.00676 0.00851 0.01231 0.01340 0.01456 0.01587 0.01770 0.01793 0.02117 0.02153 0.02156 0.02157 0.02157 0.02157 0.02159 0.02164 0.02371 0.03027 0.03170 0.03446 0.03589 0.03618 0.03912 0.04007 0.04309 0.04344 0.04762 0.04868 0.04906 0.04912 0.05049 0.05194 0.05359 0.05404 0.05563 0.05632 0.05900 0.05955 0.06014 0.06166 0.06313 0.07746 0.07849 0.08014 0.08068 0.08300 0.08337 0.08370 0.08439 0.09174 0.09348 0.09934 0.09996 0.12068 0.12138 0.12199 0.12237 0.12772 0.13379 0.15150 0.15710 0.15964 0.15997 0.15999 0.16000 0.16001 0.16002 0.16011 0.16025 0.16118 0.16334 0.18226 0.19642 0.21639 0.21887 0.21967 0.21998 0.22032 0.22248 0.22315 0.22567 0.23193 0.23611 0.24475 0.24722 0.25145 0.25909 0.26428 0.27405 0.28831 0.28843 0.29250 0.29590 0.29636 0.29908 0.30296 0.31221 0.31560 0.32182 0.33086 0.33358 0.33839 0.33856 0.33896 0.33956 0.33967 0.34038 0.34049 0.34082 0.34090 0.34109 0.34147 0.34163 0.34177 0.34202 0.34263 0.34268 0.34282 0.34289 0.34318 0.34384 0.34908 0.35145 0.35204 0.35231 0.35263 0.35267 0.35308 0.35463 0.36246 0.40226 0.42216 0.42598 0.45051 0.46279 0.46481 0.46538 0.47749 0.51534 0.55421 0.86468 1.24269 RFO step: Lambda=-4.60406746D-08. 1 2 0.00097208 0.00000041 0.00000021 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 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 2.40581 2.73937 2.82992 2.64978 2.25523 2.93662 2.90495 2.93727 2.10666 2.91733 2.09124 2.09739 2.57173 2.91877 2.09402 2.09023 2.93718 2.08757 2.09152 2.86144 2.09272 2.09999 2.07530 2.78349 2.09449 2.09013 2.87959 2.08885 2.08548 2.90000 2.92335 2.09543 2.08718 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2.08887 2.08548 2.90007 2.92328 2.09544 2.08724 2.67724 2.68359 2.92095 2.09021 2.09523 2.91635 2.09850 2.09320 2.67246 2.07461 2.66813 2.07147 2.09024 2.09160 2.08859 2.67117 2.07125 2.67536 2.07103 2.07108 2.04112 2.18247 2.05416 1.93075 1.95284 1.87875 1.93649 1.88999 1.87203 1.95797 1.91777 1.89853 1.91483 1.90554 1.86683 2.03674 2.09197 2.15375 1.92916 1.90891 1.92478 1.90710 1.92501 1.86775 1.96116 1.91732 1.91456 1.90013 1.90762 1.86026 1.94613 1.92726 1.92186 1.90507 1.91554 1.84528 2.16445 2.06397 2.05464 1.96394 1.91748 1.93398 1.89282 1.88732 1.86509 1.97064 1.88506 1.85019 1.92676 1.92673 1.90171 2.10401 2.11224 2.06679 1.94835 1.87600 1.93797 1.90683 1.93451 1.85668 2.11282 2.09324 2.07711 1.97949 1.89561 1.89625 1.90567 1.90958 1.87436 1.96359 1.91272 1.90375 1.90918 1.90769 1.86425 2.10650 2.08674 2.08991 2.10095 2.07470 2.10754 1.93353 1.93925 1.94395 1.87988 1.88245 1.88224 2.09386 2.09475 2.09457 2.09898 2.09113 2.09306 2.08897 2.09659 2.09761 3.13081 3.14242 1.20468 -1.89727 -2.05183 1.12940 1.34082 -0.79469 -2.83077 -1.69455 2.45312 0.41704 -2.99655 0.16298 0.02934 -3.09431 0.76175 2.89680 -1.34816 2.93054 -1.21760 0.82063 -1.30009 0.83495 2.87318 2.94422 -0.23855 0.76611 -2.41666 -1.28399 1.81642 1.07475 -3.09032 -1.05098 -3.04286 -0.92475 1.11460 -0.98183 1.13629 -3.10755 -1.07652 1.02392 3.07341 3.06995 -1.11279 0.93669 1.02934 3.12978 -1.10392 3.10616 -0.01841 0.00699 -3.11758 0.80446 2.92563 -1.32627 -1.29706 0.82410 2.85539 2.93759 -1.22443 0.80686 3.06024 0.94945 -1.10751 0.93232 -1.17847 3.04776 -1.09327 3.07912 1.02216 -0.29477 2.82989 -2.42876 0.69590 1.83961 -1.31892 -1.79281 1.34260 0.31918 -2.82860 2.42289 -0.72490 -0.60815 1.48263 -2.77643 2.51542 -1.67699 0.34714 -1.19841 0.92362 2.95729 3.01226 -1.14890 0.88477 0.97181 3.09383 -1.15568 3.13447 -0.01491 -0.00099 3.13281 -3.13338 0.01004 0.00215 -3.13762 -3.12229 -0.99423 1.04105 1.04451 -3.11062 -1.07535 -1.00224 1.12581 -3.12210 -1.05000 1.03897 3.13788 3.10312 -1.09109 1.00782 1.06761 -3.12661 -1.02770 -0.00085 3.13602 -3.13464 0.00223 -0.00147 -3.13552 3.13825 0.00421 0.00154 3.13778 -3.13533 0.00092 -0.00038 -3.13662 3.13365 -0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004034 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124580e-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 1 2 2 2 3 4 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 13 6 12 13 18 5 6 8 25 7 26 27 10 9 28 29 11 30 31 10 32 33 34 18 35 36 15 37 38 14 16 39 40 19 20 17 41 42 21 43 44 22 45 23 46 47 48 49 24 50 24 51 52 1.2731 1.4496 1.4975 1.4022 1.1934 1.554 1.5372 1.5543 1.1148 1.5438 1.1066 1.1099 1.3609 1.5445 1.1081 1.1061 1.5543 1.1047 1.1068 1.5142 1.1074 1.1113 1.0982 1.473 1.1084 1.106 1.5238 1.1054 1.1036 1.5346 1.547 1.1089 1.1045 1.4168 1.4201 1.5457 1.1061 1.1088 1.5433 1.1105 1.1077 1.4142 1.0978 1.4119 1.0962 1.1061 1.1068 1.1052 1.4135 1.0961 1.4157 1.0959 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 12 5 5 5 6 6 8 4 4 4 7 7 26 2 2 4 5 5 5 9 9 28 4 4 4 11 11 30 7 7 7 10 10 32 6 6 9 8 8 8 18 18 35 2 2 2 15 15 37 1 1 2 13 13 13 16 16 39 12 12 19 14 14 14 17 17 41 16 16 16 21 21 43 15 15 22 15 15 23 17 17 17 47 47 48 19 19 24 20 20 24 22 22 23 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 12 13 13 6 8 25 8 25 25 7 26 27 26 27 27 4 10 10 9 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 9 34 34 18 35 36 35 36 36 15 37 38 37 38 38 2 14 14 16 39 40 39 40 40 19 20 20 17 41 42 41 42 42 21 43 44 43 44 44 22 45 45 23 46 46 47 48 49 48 49 49 24 50 50 24 51 51 23 52 52 116.9417 125.0478 117.694 110.6244 111.885 107.6439 110.9566 108.2913 107.2575 112.1866 109.8775 108.7765 109.7158 109.1767 106.9611 116.6928 119.8662 123.399 110.5308 109.3786 110.2819 109.2699 110.2911 107.0128 112.3586 109.8535 109.6967 108.8783 109.2955 106.5869 111.5098 110.4242 110.1148 109.1493 109.7501 105.7257 124.0151 118.2617 117.7163 112.5313 109.8637 110.8031 108.4497 108.1351 106.8631 112.9089 107.9956 106.0198 110.3896 110.4014 108.9571 120.5467 121.0199 118.4251 111.6303 107.484 111.0444 109.2391 110.8412 106.3909 121.0516 119.9396 119.0079 113.4219 108.6089 108.641 109.1908 109.4101 107.3911 112.5026 109.5909 109.08 109.3893 109.3003 106.814 120.6948 119.5615 119.7422 120.3752 118.8708 120.7539 110.781 111.1091 111.3801 107.7103 107.8576 107.8459 119.9693 120.0203 120.0098 120.2641 119.8117 119.9228 119.6886 120.126 120.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 3 18 11 16 -1 179.3904 -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 12 12 13 13 6 6 6 13 13 13 6 6 12 12 6 6 6 8 8 8 25 25 25 5 5 8 8 25 25 5 5 5 6 6 6 25 25 25 4 4 4 26 26 26 27 27 27 2 2 4 4 5 5 5 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 7 7 32 32 33 33 2 2 37 37 38 38 1 1 1 2 2 2 13 13 13 39 39 39 40 40 40 12 12 20 20 12 12 19 19 14 14 14 41 41 41 42 42 42 16 16 16 43 43 43 44 44 44 15 15 45 45 15 15 46 46 19 19 50 50 20 20 51 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 6 6 6 6 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 4 10 4 10 15 37 38 15 37 38 1 14 1 14 7 26 27 7 26 27 7 26 27 2 10 2 10 2 10 11 30 31 11 30 31 11 30 31 9 28 29 9 28 29 9 28 29 9 34 9 34 10 32 33 10 32 33 10 32 33 18 35 36 18 35 36 18 35 36 6 34 6 34 6 34 19 20 19 20 19 20 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 22 45 22 45 23 46 23 46 21 43 44 21 43 44 21 43 44 47 48 49 47 48 49 47 48 49 24 50 24 50 24 51 24 51 23 52 23 52 22 52 22 69.0147 -108.7073 -117.6169 64.6611 76.7795 -45.562 -162.2182 -97.0909 140.5676 23.9113 -171.6446 9.3893 1.6784 -177.2877 43.65 165.9844 -77.2362 167.9146 -69.7511 47.0283 -74.4882 47.8462 164.6256 168.6939 -13.6723 43.9 -138.4663 -73.5637 104.07 61.5677 -177.0672 -60.2188 -174.3535 -52.9885 63.86 -56.2607 65.1044 -178.0472 -61.6738 58.6768 176.1054 175.9 -63.7494 53.6792 58.9813 179.3319 -63.2395 177.9605 -1.0585 0.3983 -178.6207 46.0801 167.6136 -76.0027 -74.3355 47.198 163.5817 168.2955 -70.171 46.2127 175.2651 54.3227 -63.5304 53.3438 -67.5986 174.5483 -62.7202 176.3374 58.4843 -16.8792 162.1448 -139.1495 39.8744 105.4138 -75.5623 -102.6966 76.945 18.2937 -162.0647 138.8251 -41.5333 -34.9119 84.86 -159.1513 144.049 -96.1791 19.8097 -68.6391 52.9521 169.4668 172.6291 -65.7796 50.735 55.7143 177.3055 -66.1798 179.5834 -0.8676 -0.0615 179.4876 -179.522 0.5838 0.1269 -179.7673 -178.9182 -56.9894 59.6256 59.8166 -178.2546 -61.6396 -57.4539 64.475 -178.91 -60.1789 59.509 179.7684 177.778 -62.5341 57.7253 61.1516 -179.1604 -58.901 -0.0467 179.6808 -179.595 0.1326 -0.0847 -179.6503 179.8076 0.2419 0.09 179.7816 -179.6375 0.054 -0.0248 -179.7162 179.5404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 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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 H 1S 2S 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 1 2.5837 4.3951 4.1872 6.5974 -162.1055 -141.1770 -149.5486 -0.2952 -15.2724 0.1490 -11.1618 9.7667 1.3951 -0.2952 -15.2724 0.1490 227.5170 63.2493 30.8738 10.5836 -12.8593 93.0398 51.3792 -2.2850 -1.1938 -5.2574 -7018.5702 -3834.6085 -2117.6404 -18.1318 -456.3088 -148.7495 -31.1614 -123.6824 29.9214 -1675.3990 -1803.3541 -956.2739 127.4918 0.5764 7.9614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:21,17,16,24,22,23,7,9,11,19,20,5,8,10,14,18,12,15,4,6,13,3,2,1/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,14.3,16.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CC3CCC2C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s12;s14;s16;s3s11;s15;s15;s17;s19;s20;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2655346 0.1587247 0.1282003 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= 284 284 284 284 285 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 17606 LenP2D= 54211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 283 283 283 283 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.828588312764 -999.838652087621 -0.010063774857 -1000.14647357000 -0.307821482382 -999.196514849813 0.949958720190 -1000.27253500967 -1.076020159855 -1000.35222455113 -0.079689541461 -1000.35899103085 -0.006766479718 -1000.35961430626 -0.000623275412 -1000.35974123508 -0.000126928824 -1000.35977463567 -0.000033400586 -1000.35964417405 0.000130461620 -1000.35965343951 -0.000009265462 -1000.35965039721 0.000003042305 -1000.35965393863 -0.000003541420 -1000.35965407178 -0.000000133154 -1000.35965407620 -0.000000004423 -1000.35965407670 -0.000000000495 -1000.35965407685 -0.000000000149 -1000.35965407678 0.000000000067 -1000.35965408 19 9.966282922623e+02 -6.471777017325e+03 2.401506542139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01649097e+00 1.72916877e+00 1.64738798e+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 8 7 7 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 0.018800865 -0.029792936 -0.032677435 -0.003358282 -0.041541019 -0.023224419 -0.055553143 -0.028469218 -0.038372373 -0.007299077 0.004619691 0.008495014 0.005547998 0.002676580 0.001474087 -0.007444026 0.037041751 0.021539883 -0.000216719 0.001976791 0.002271531 0.008959427 -0.010940879 -0.002697998 -0.001554080 -0.000336678 0.000552972 0.009549926 0.015511706 0.013430660 -0.011494998 -0.000323139 -0.005241568 -0.000301172 -0.004266838 -0.016331621 -0.012574209 0.022534349 0.025640070 -0.009273598 -0.009055410 0.001744612 -0.011793140 0.001817029 -0.003238537 0.006285646 -0.001080884 -0.008684812 -0.002158626 -0.004468383 0.001201428 0.052198491 0.030925724 0.033396931 0.000965284 0.009352740 0.003108388 0.002819329 -0.012326610 -0.004784789 -0.005236514 -0.001492662 -0.002898160 0.005005703 0.010162859 0.004362089 0.005349546 -0.008669427 -0.001083843 0.013408524 0.000082985 0.002461777 0.002940605 0.005843352 -0.008203933 -0.003915113 0.004796157 -0.004381849 -0.004839287 -0.005144169 0.001360797 0.005576261 0.003122637 -0.002617413 -0.002365841 0.004984863 0.004476045 0.003294204 -0.004878619 -0.002747751 -0.003117274 -0.000599212 0.003959735 0.005528363 -0.001035382 0.005728957 -0.005512460 -0.001169829 0.009208351 0.004086344 -0.005683711 -0.001793865 0.003962649 0.002503768 -0.004922344 -0.002803045 0.005806243 0.003264575 -0.003754678 0.006890448 0.003179507 -0.002170506 -0.006757636 -0.000476050 0.003786270 0.003083831 0.006624362 0.001909485 0.008049936 0.003621443 0.003103331 -0.005050776 -0.002416688 -0.003400150 -0.000566270 0.006690379 -0.004392194 0.008069180 0.001907023 0.005947696 0.002045959 -0.004229148 -0.005046896 0.005240831 0.000245188 -0.006383298 -0.003601229 -0.000730932 0.003406776 -0.006023699 -0.001149673 -0.003990982 -0.002562482 0.006265368 -0.006099436 -0.001725290 -0.004886755 0.003407375 0.005684011 0.001773136 0.003376986 -0.005461828 -0.001139862 0.006831659 0.000200797 0.000947511 0.055553143 0.011930097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.38656592971 -1000.38660236829 -0.000036438588 -1000.38660235783 0.000000010465 -1000.38660249248 -0.000000134655 -1000.38660254015 -0.000000047665 -1000.38660254977 -0.000000009620 -1000.38660255022 -0.000000000447 -1000.38660255026 -0.000000000048 -1000.38660255030 -0.000000000033 -1000.38660255 9 9.950183527288e+02 -6.417700210005e+03 2.375504554728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 402653184 MDV= 402472683 LenX= 402472683 LenY= 402384626 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 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 -18.729045 -14.036154 -14.015517 -9.996049 -9.953361 -9.951373 -9.949700 -9.937141 -9.931568 -9.923125 -9.915804 -9.914493 -9.913568 -9.913511 -9.910163 -9.909028 -9.908651 -9.907996 -9.906416 -9.902337 -9.901342 -9.885699 -9.882289 -9.871865 -0.943600 -0.860915 -0.838491 -0.780714 -0.773645 -0.743174 -0.720012 -0.702717 -0.690380 -0.681243 -0.674513 -0.662629 -0.626139 -0.614516 -0.580369 -0.564930 -0.552974 -0.546332 -0.531934 -0.518288 -0.507583 -0.487126 -0.467932 -0.459443 -0.451147 -0.440532 -0.433523 -0.419867 -0.414694 -0.408821 -0.405853 -0.397667 -0.390744 -0.389269 -0.385496 -0.374422 -0.373477 -0.367492 -0.362863 -0.360173 -0.350662 -0.348626 -0.340885 -0.329685 -0.324842 -0.323453 -0.318364 -0.308387 -0.305775 -0.303598 -0.301499 -0.299682 -0.297355 -0.292458 -0.289620 -0.285344 -0.283508 -0.273036 -0.271307 -0.240273 -0.227156 -0.225848 -0.202960 -0.198415 -0.046617 -0.041264 -0.038183 -0.020489 -0.011491 -0.011039 0.050274 0.059046 0.066153 0.069598 0.086205 0.090694 0.094654 0.096772 0.099038 0.109293 0.110807 0.115471 0.117626 0.121198 0.126953 0.129381 0.134676 0.136181 0.140191 0.143474 0.147364 0.148831 0.153646 0.160777 0.162216 0.166431 0.170504 0.174077 0.175498 0.178814 0.182747 0.186195 0.188817 0.192492 0.196658 0.203992 0.205500 0.211409 0.215159 0.221092 0.223237 0.224192 0.229389 0.234869 0.239101 0.246485 0.250191 0.256437 0.262604 0.268078 0.272684 0.280134 0.284303 0.287007 0.292835 0.293477 0.301194 0.305996 0.308834 0.314809 0.320843 0.323889 0.327460 0.331229 0.335503 0.341566 0.345232 0.350529 0.354282 0.360758 0.365257 0.368170 0.372633 0.374979 0.389595 0.390118 0.400852 0.404501 0.405321 0.408269 0.410015 0.424531 0.424894 0.429251 0.433887 0.438154 0.449574 0.456134 0.463013 0.469059 0.474846 0.486559 0.488018 0.494354 0.500545 0.506376 0.514858 0.523721 0.527468 0.535001 0.553997 0.559917 0.569993 0.574584 0.580424 0.602272 0.617462 0.623583 0.630456 0.636318 0.644515 0.656239 0.658831 0.671493 0.681313 0.695524 0.707021 0.713395 0.739861 0.740705 0.763905 0.794434 0.805648 0.815220 0.845636 0.864125 0.869056 0.885259 0.890833 0.899924 0.909780 0.915963 0.925219 0.939331 0.943699 0.950418 0.962430 0.973686 0.992651 1.002247 1.014226 1.022559 1.024676 1.031488 1.057822 1.070608 1.073535 1.087516 1.091251 1.097280 1.098515 1.107255 1.121825 1.129610 1.140587 1.152630 1.163526 1.164134 1.181570 1.195661 1.215420 1.234184 1.245690 1.261531 1.280984 1.295391 1.306679 1.324771 1.327761 1.356439 1.373559 1.402892 1.432978 1.451294 1.491635 1.541564 1.589091 1.765147 22.315872 22.385021 22.450751 22.489131 22.536081 22.545054 22.552156 22.560173 22.584661 22.621741 22.623530 22.629336 22.652509 22.655790 22.667654 22.671909 22.677616 22.687207 22.703025 22.727435 22.778360 31.483279 31.567882 41.594054 29.117205 22.045203 22.047959 15.957882 15.957036 15.949102 15.956274 15.956744 15.957583 15.957168 15.955299 15.954659 15.957374 15.957610 15.957992 15.955690 15.955146 15.956304 15.955843 15.955893 15.954537 15.958121 15.958774 15.957633 2.400186 2.039098 2.205590 1.439231 1.482048 1.430488 1.389997 1.521652 1.489707 1.637091 1.607862 1.456545 1.530170 1.506322 1.505957 1.426852 1.407713 1.438112 1.493065 1.408438 1.328264 1.109505 1.112889 1.177350 1.202658 0.999154 1.204217 1.258862 1.204036 1.206683 1.212802 1.096331 1.205431 1.252161 1.189490 1.204413 1.188048 1.104741 1.107709 1.369063 1.330989 1.268092 1.706459 1.158431 1.353453 1.168181 1.164724 1.300126 1.302060 1.532410 1.480446 1.525834 1.342650 1.461330 1.422093 1.356597 1.410341 1.130572 1.272572 1.460450 1.152356 1.227736 1.905656 2.232655 1.467118 1.487853 1.479378 1.930326 1.710081 1.794107 1.248207 1.091335 1.204145 1.136851 1.674593 1.164842 1.099286 1.129253 1.126193 1.072355 1.092273 1.203162 1.432783 1.200571 1.146241 1.108353 1.333484 1.250292 1.203083 1.317468 1.331763 1.352944 1.367188 1.126032 1.279531 1.343007 1.365884 1.371531 1.423741 1.254346 1.364104 1.333950 1.121775 1.287040 1.273916 1.506358 1.280421 1.312693 1.259427 1.263678 1.291509 1.496928 1.316007 1.439856 1.333325 1.405087 1.467512 1.439805 1.516001 1.324457 1.613393 1.434146 1.344074 1.489872 1.407861 1.482161 1.428164 1.502812 1.592033 1.466092 1.577293 1.623373 1.710049 1.934120 1.591285 1.666600 1.750362 1.837126 1.812923 1.746287 1.726528 1.783682 1.493219 1.529493 1.717970 1.745548 1.931388 2.013257 1.988150 2.048559 2.019822 1.814511 2.511989 1.825067 1.853730 1.947687 1.975057 2.123749 1.863575 2.190000 1.908075 2.285683 2.220810 2.262458 2.092685 2.144655 1.973271 2.178664 2.103516 2.590184 2.247463 2.056303 2.067686 1.904615 2.011865 2.250295 2.289859 3.045687 1.796093 1.869263 1.967742 1.997777 2.029922 1.871048 2.331276 2.078617 2.196808 2.407100 2.157116 2.356513 2.095993 2.751754 3.383718 2.491722 2.919119 2.933896 2.790398 2.903229 2.883770 3.042042 3.007339 2.939508 3.099014 2.984671 2.897554 2.848492 2.968650 3.017288 3.005588 2.868616 3.055548 3.045434 2.812387 3.034619 2.947238 2.746183 2.772345 2.808315 2.753822 2.649723 2.819928 2.623850 2.707130 2.612637 2.756547 2.817354 2.656899 2.747470 2.692486 2.657923 2.754125 2.767024 2.674715 2.692698 2.902050 3.061135 2.868004 3.110058 2.879542 2.889798 2.849422 2.880130 2.896538 2.892133 3.008032 3.307327 3.860130 5.214224 57.408736 57.411073 57.407408 57.415327 57.410746 57.409818 57.407605 57.407152 57.413174 57.401846 57.403025 57.399444 57.387194 57.384332 57.386354 57.386400 57.390111 57.374863 57.389025 57.394863 57.381457 80.060970 80.071336 105.842314 9.950183527288D+02 PT12348S 2017-07-21T22:11:31.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|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 1.13243 0.85924 0.96691 0.85408 1.09752 1.16022 1.15106 0.37778 0.30344 0.34104 1.15909 0.83096 0.81207 0.75538 1.11926 0.97784 1.02989 0.35200 0.02601 0.14094 1.16036 0.82966 0.94773 0.72976 0.97856 0.86588 0.89948 0.17741 0.20855 0.19365 1.17425 0.81395 0.72078 0.59637 0.87004 0.88851 0.89166 0.02145 0.04482 0.08485 1.17425 0.81417 0.72236 0.62602 0.89285 0.90844 0.87742 0.14740 0.20620 0.10585 1.17426 0.81392 0.75301 0.33334 0.85353 0.84610 0.91426 0.05951 -0.01559 -0.15000 1.17424 0.81422 0.72253 0.62299 0.89765 0.88741 0.89596 0.14970 0.13263 0.14178 1.17424 0.81413 0.72399 0.64978 0.89185 0.88891 0.90055 0.12475 0.10784 0.17995 1.17421 0.81421 0.72490 0.62966 0.92283 0.87327 0.90466 0.18857 0.06635 0.16840 1.17435 0.81394 0.74388 0.58754 0.82391 0.87666 0.91878 0.19954 0.12234 0.09871 1.17419 0.81418 0.72862 0.63401 0.88416 0.92023 0.91009 0.12441 0.13681 0.13255 1.17420 0.81410 0.72562 0.74341 0.87746 0.97128 0.83633 0.08688 0.27155 0.14331 1.17452 0.81402 0.78811 0.26406 0.78459 0.83830 0.87202 0.12782 0.06644 0.11290 1.17421 0.81407 0.72631 0.63569 0.90117 0.91688 0.88453 0.16578 0.12272 0.15515 1.17434 0.81392 0.75799 0.34027 0.89960 0.92214 0.79068 -0.18395 -0.21912 0.16785 1.17426 0.81419 0.72383 0.62936 0.88937 0.88649 0.89828 0.10891 0.14209 0.12380 1.17425 0.81426 0.72605 0.59237 0.88818 0.88533 0.90649 0.10953 0.09766 0.16333 1.17462 0.81368 0.78384 0.31643 0.88516 0.81192 0.83544 0.16480 0.19801 0.19188 1.17435 0.81400 0.75270 0.53396 0.93051 0.92518 0.78090 0.07443 0.18814 0.23485 1.17436 0.81399 0.75490 0.54635 0.92901 0.93492 0.77016 0.05339 0.18815 0.23566 1.17422 0.81433 0.72607 0.67725 0.91010 0.89162 0.92198 0.20109 0.16477 0.22277 1.17437 0.81411 0.75541 0.50735 0.92512 0.92768 0.77485 0.01765 0.10577 0.23891 1.17438 0.81410 0.75607 0.50875 0.92926 0.92731 0.76890 0.03595 0.10462 0.22234 1.17438 0.81413 0.75597 0.51756 0.94174 0.91001 0.77317 0.15137 -0.01633 0.22059 0.52057 0.26747 0.52151 0.26706 0.51778 0.26775 0.51837 0.26939 0.51902 0.26368 0.51766 0.22415 0.51542 0.24674 0.51682 0.25459 0.51604 0.26228 0.52046 0.23808 0.50979 0.24234 0.51211 0.22192 0.51967 0.25977 0.51190 0.22499 0.51561 0.25569 0.51719 0.24962 0.51512 0.26412 0.51873 0.28495 0.52032 0.30254 0.51839 0.24170 0.52165 0.24911 0.51619 0.20404 0.51496 0.26770 0.51610 0.28077 0.51590 0.26385 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0.25644 0.26260 0.26808 0.27268 0.28013 0.28430 0.28701 0.29283 0.29348 0.30119 0.30600 0.30883 0.31481 0.32084 0.32389 0.32746 0.33123 0.33550 0.34157 0.34523 0.35053 0.35428 0.36076 0.36526 0.36817 0.37263 0.37498 0.38959 0.39012 0.40085 0.40450 0.40532 0.40827 0.41002 0.42453 0.42489 0.42925 0.43389 0.43815 0.44957 0.45613 0.46301 0.46906 0.47485 0.48656 0.48802 0.49435 0.50055 0.50638 0.51486 0.52372 0.52747 0.53500 0.55400 0.55992 0.56999 0.57458 0.58042 0.60227 0.61746 0.62358 0.63046 0.63632 0.64451 0.65624 0.65883 0.67149 0.68131 0.69552 0.70702 0.71340 0.73986 0.74070 0.76391 0.79443 0.80565 0.81522 0.84564 0.86413 0.86906 0.88526 0.89083 0.89992 0.90978 0.91596 0.92522 0.93933 0.94370 0.95042 0.96243 0.97369 0.99265 1.00225 1.01423 1.02256 1.02468 1.03149 1.05782 1.07061 1.07354 1.08752 1.09125 1.09728 1.09851 1.10726 1.12183 1.12961 1.14059 1.15263 1.16353 1.16413 1.18157 1.19566 1.21542 1.23418 1.24569 1.26153 1.28098 1.29539 1.30668 1.32477 1.32776 1.35644 1.37356 1.40289 1.43298 1.45129 1.49164 1.54156 1.58909 1.76515 22.31587 22.38502 22.45075 22.48913 22.53608 22.54505 22.55216 22.56017 22.58466 22.62174 22.62353 22.62934 22.65251 22.65579 22.66765 22.67191 22.67762 22.68721 22.70302 22.72744 22.77836 31.48328 31.56788 41.59405 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 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 -18.72904 -14.03615 -14.01552 -9.99605 -9.95336 -9.95137 -9.94970 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2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 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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 -0.288254 -0.254812 -0.015130 -0.123710 -0.456781 0.409868 -0.429120 -0.415227 -0.454573 -0.338248 -0.444256 -0.606380 0.187585 -0.494055 0.528621 -0.369449 -0.337032 -0.163323 -0.416535 -0.386869 -0.696667 -0.229478 -0.233412 -0.239459 0.208008 0.212501 0.203363 0.209329 0.213048 0.251316 0.222425 0.227067 0.219523 0.232198 0.241953 0.264117 0.208036 0.271802 0.227176 0.224732 0.227304 0.190970 0.175268 0.221676 0.218830 0.279771 0.214875 0.201955 0.221311 0.223224 0.226968 0.227951 0.00000 9.93579048e-01 1.93640311e+00 1.73584195e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5254 4.9218 4.4121 7.0759 -163.6419 -141.0226 -148.6231 -0.6407 -12.8109 -2.7773 -12.5460 10.0733 2.4727 -0.6407 -12.8109 -2.7773 244.5807 72.2530 11.5439 4.4761 4.0323 93.7362 40.5842 8.9245 -1.9674 -7.8708 -7681.5920 -3913.4953 -1789.0774 -250.9965 -527.5698 -325.5366 -128.7148 -190.4135 -62.2702 -1730.7984 -1821.5068 -914.8931 11.6738 -29.5589 -76.7464 0 -1000.3866026 7.376E-9 1.413E-5 -9.3276514,7.4892285,1.8384229,-0.4763343,-9.5245762,-2.0648409 C01 [X(C21H28N2O1)] 0.993579 1.9364031 1.735842 @ 0.000007951 -0.000036095 -0.000025216 0.000008822 -0.000057052 0.000035142 0.000018291 -0.000007871 -0.000005962 -0.000038478 0.000013457 0.000014597 -0.000016809 -0.000009333 -0.000022141 -0.000008538 0.000000461 -0.000009998 0.000003683 -0.000017056 0.000022946 0.000002591 0.000026337 0.000025177 -0.000000006 0.000007283 0.000007067 0.000019628 0.000008218 0.000002079 0.000029742 -0.000011294 0.000009184 0.000024029 0.000026817 0.000006648 0.000017396 0.000064434 -0.000028175 -0.000013454 -0.000044118 0.000016248 0.000008761 0.000015327 -0.000001182 0.000006789 0.000009904 0.000021837 0.000002824 -0.000007882 -0.000011566 -0.000038744 -0.000009654 0.000000191 -0.000005880 -0.000013694 -0.000002886 -0.000017868 0.000006659 0.000000498 0.000009539 0.000008612 0.000006386 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-0.000005368 0.000002116 0.000000076 -0.000002313 -0.000005776 0.000001591 0.000004964 0.000001567 0.000002582 0.000002297 0.000009483 0.000003165 0.000003097 0.000003606 296.2374999999998 AuxInfo=1/0/N:21,17,16,24,22,23,7,9,11,19,20,5,8,10,14,18,12,15,4,6,13,3,2,1/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,14.3,16.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CC3CCC2C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s12;s14;s16;s3s11;s15;s15;s17;s19;s20;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000145063 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:21,17,16,24,22,23,7,9,11,19,20,5,8,10,14,18,12,15,4,6,13,3,2,1/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,14.3,16.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CC3CCC2C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s12;s14;s16;s3s11;s15;s15;s17;s19;s20;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27634.inp" -scrdir="/scratch/" chk=000145063-Freq.chk nprocshared=4 mem=3GB #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 000145063 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 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000501 0.000101 0.081477 0.023881 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.801406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.7907235037 296 688 296 88 88 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 52 52 52 1.00e+00 60 F C21H28N2O 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 0 296.2374999999998 AuxInfo=1/0/N:21,17,16,24,22,23,7,9,11,19,20,5,8,10,14,18,12,15,4,6,13,3,2,1/E:(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,14.3,16.2,18.3,20.3,21.3,22.1,24.1/rA:52O1NN1CCC3CCCC3CCC3CC3CCC2C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2s4;s5;s4;s7;s6s9;s8;s2;s1s2;s13;s12;s14;s16;s3s11;s15;s15;s17;s19;s20;s22s23;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s14;s14;s16;s16;s17;s17;s19;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2655346 0.1587247 0.1282003 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= 20100 NPrTT= 101164 LenC2= 17606 LenP2D= 54211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.52D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 283 284 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.889177860794 -999.820906766861 0.068271093933 -1000.15339692731 -0.332490160453 -1000.18922965665 -0.035832729331 -1000.37721806037 -0.187988403726 -1000.38242955378 -0.005211493404 -1000.38568594310 -0.003256389327 -1000.38616657083 -0.000480627724 -1000.38621668313 -0.000050112303 -1000.38648225513 -0.000265572000 -1000.38648500703 -0.000002751898 -1000.38647625927 0.000008747761 -1000.38649015482 -0.000013895556 -1000.38649076789 -0.000000613064 -1000.38649078696 -0.000000019074 -1000.38649078807 -0.000000001108 -1000.38649078823 -0.000000000161 -1000.38649078828 -0.000000000054 -1000.38649079 18 9.950190023434e+02 -6.417701005270e+03 2.375504788635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 402653184 MDV= 402472187 LenX= 402472187 LenY= 402384130 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652364 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= 770000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.48D+02 6.77D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.51D+02 2.88D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 7.07D-01 9.16D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 5.19D-04 1.65D-03. 78 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 6.15D-08 4.72D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 5.72D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 2.21D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 708 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.282 11.478 236.697 -18.956 -2.396 187.251 433.875 27.361 438.486 -49.907 -7.290 336.522 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11417.100S 2017-07-21T22:59:22.000+02:00 -18.72904 -14.03618 -14.01552 -9.99605 -9.95336 -9.95137 -9.94969 -9.93714 -9.93156 -9.92311 -9.91579 -9.91448 -9.91357 -9.91351 -9.91016 -9.90902 -9.90865 -9.90798 -9.90641 -9.90233 -9.90134 -9.88569 -9.88228 -9.87186 -0.94361 -0.86092 -0.83849 -0.78071 -0.77364 -0.74317 -0.72001 -0.70272 -0.69038 -0.68124 -0.67451 -0.66263 -0.62614 -0.61452 -0.58037 -0.56493 -0.55297 -0.54633 -0.53193 -0.51829 -0.50758 -0.48712 -0.46793 -0.45944 -0.45115 -0.44053 -0.43353 -0.41987 -0.41469 -0.40882 -0.40585 -0.39766 -0.39074 -0.38927 -0.38549 -0.37442 -0.37348 -0.36748 -0.36286 -0.36017 -0.35066 -0.34862 -0.34088 -0.32968 -0.32484 -0.32345 -0.31836 -0.30839 -0.30577 -0.30360 -0.30150 -0.29968 -0.29735 -0.29246 -0.28962 -0.28534 -0.28351 -0.27304 -0.27131 -0.24027 -0.22716 -0.22585 -0.20296 -0.19842 -0.04661 -0.04126 -0.03819 -0.02049 -0.01149 -0.01104 0.05028 0.05905 0.06616 0.06960 0.08621 0.09069 0.09467 0.09677 0.09904 0.10930 0.11081 0.11547 0.11764 0.12120 0.12697 0.12939 0.13469 0.13618 0.14020 0.14348 0.14737 0.14885 0.15365 0.16080 0.16222 0.16644 0.17051 0.17408 0.17550 0.17882 0.18276 0.18620 0.18883 0.19250 0.19667 0.20399 0.20551 0.21142 0.21516 0.22110 0.22325 0.22420 0.22941 0.23488 0.23911 0.24650 0.25021 0.25646 0.26261 0.26809 0.27269 0.28016 0.28430 0.28701 0.29286 0.29349 0.30123 0.30604 0.30884 0.31481 0.32089 0.32390 0.32748 0.33123 0.33549 0.34157 0.34522 0.35057 0.35427 0.36077 0.36525 0.36818 0.37263 0.37498 0.38962 0.39016 0.40086 0.40452 0.40534 0.40834 0.41002 0.42453 0.42492 0.42924 0.43390 0.43817 0.44958 0.45616 0.46303 0.46907 0.47483 0.48657 0.48803 0.49434 0.50054 0.50637 0.51487 0.52375 0.52750 0.53502 0.55401 0.55995 0.57001 0.57458 0.58044 0.60230 0.61746 0.62359 0.63043 0.63634 0.64454 0.65617 0.65884 0.67151 0.68133 0.69552 0.70702 0.71339 0.73990 0.74069 0.76390 0.79443 0.80565 0.81522 0.84564 0.86414 0.86907 0.88525 0.89083 0.89992 0.90979 0.91597 0.92524 0.93934 0.94371 0.95041 0.96243 0.97369 0.99265 1.00225 1.01424 1.02255 1.02467 1.03149 1.05782 1.07060 1.07355 1.08753 1.09125 1.09728 1.09852 1.10727 1.12185 1.12961 1.14057 1.15262 1.16352 1.16414 1.18157 1.19565 1.21540 1.23418 1.24569 1.26153 1.28098 1.29540 1.30669 1.32476 1.32774 1.35644 1.37355 1.40289 1.43299 1.45129 1.49163 1.54158 1.58913 1.76515 22.31588 22.38503 22.45075 22.48913 22.53609 22.54506 22.55216 22.56018 22.58467 22.62174 22.62354 22.62934 22.65251 22.65580 22.66766 22.67191 22.67762 22.68722 22.70303 22.72744 22.77837 31.48327 31.56786 41.59406 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 O N N 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 -0.288302 -0.255057 -0.015146 -0.123197 -0.456870 0.410061 -0.429258 -0.415277 -0.454378 -0.338505 -0.444193 -0.606128 0.187645 -0.493935 0.528768 -0.369306 -0.337140 -0.163337 -0.416747 -0.386828 -0.696494 -0.229473 -0.233437 -0.239443 0.207863 0.212507 0.203386 0.209368 0.213045 0.251311 0.222382 0.227049 0.219481 0.232178 0.241921 0.264109 0.207988 0.271730 0.227147 0.224653 0.227243 0.190940 0.175251 0.221682 0.218872 0.279704 0.214830 0.201910 0.221278 0.223226 0.226986 0.227938 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.288302 -0.255057 -0.015146 0.084666 -0.040978 0.410061 -0.006845 0.058416 -0.007848 -0.106327 0.061837 -0.126410 0.187645 -0.042135 0.528768 0.048876 0.059792 -0.163337 -0.197875 -0.107124 -0.058475 -0.006247 -0.006451 -0.011504 0.00000 -1.40733672e+00 -1.84896942e+00 1.53320380e+00 2.72281546e+02 1.14776311e+01 2.36697131e+02 -1.89559718e+01 -2.39640082e+00 1.87251370e+02 -10.8201 -7.3394 0.0004 0.0004 0.0006 3.2150 8.3776 14.2522 17.1388 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.0739 13.9054 16.6895 29.7911 32.0039 46.8801 54.6839 67.4386 74.0238 76.9737 86.7906 108.6752 120.5460 149.3692 179.9748 208.8256 223.8640 225.2842 236.7633 242.9516 277.5451 287.5023 308.0214 333.3880 357.6338 373.2292 404.4258 406.4807 426.8515 452.9974 466.5733 472.9200 503.2787 525.6739 538.1864 579.4881 606.6632 617.6562 648.8824 661.5472 706.7341 725.8388 746.8160 755.4592 769.8819 805.0844 816.3559 823.5325 828.1979 857.1033 860.0306 878.0781 892.7032 899.0385 926.2496 933.0975 934.4926 968.1240 977.3747 981.5908 983.7599 988.6504 989.9757 1001.3829 1025.9644 1030.2400 1031.9725 1061.3222 1068.5961 1082.0131 1083.3077 1088.5111 1096.7569 1114.1279 1115.4789 1131.2682 1171.4423 1175.7359 1180.7974 1188.0144 1194.3249 1212.2390 1218.2561 1232.3966 1236.1536 1244.7985 1257.3511 1279.4738 1286.8480 1296.0673 1300.6334 1303.1946 1312.4957 1326.4012 1332.2262 1335.1250 1342.8686 1348.6101 1353.4998 1356.2045 1359.4682 1371.7036 1387.8385 1388.4121 1442.3055 1444.7413 1449.2697 1453.0672 1455.3518 1458.6190 1467.1714 1468.1942 1471.2864 1475.6654 1478.0046 1482.5661 1484.2187 1571.4917 1593.7951 1612.8560 1670.1442 2198.8645 2911.2523 2953.1927 2960.9760 2967.3852 2972.4287 2978.1628 2982.3433 2984.5839 2991.2607 3001.3340 3012.4912 3015.8157 3017.6933 3030.9261 3039.3060 3044.1346 3048.1457 3058.9029 3070.0639 3071.3096 3075.1864 3077.1372 3108.4901 3116.9255 3124.3715 3136.2650 3147.4900 3162.1113 4.4699 3.6573 5.5141 4.4803 4.2079 3.7689 4.3906 2.6219 2.5862 2.9990 2.9924 4.4322 2.9259 4.6610 3.6803 3.9657 3.0513 1.3000 2.7346 2.1407 3.0953 2.0735 3.1643 3.0164 4.1056 3.5406 2.7829 2.1118 3.0671 3.7834 3.9371 3.6558 4.1534 4.8257 3.8984 3.3156 4.1148 6.2132 3.0427 2.3272 1.7784 1.8533 1.4240 1.4942 2.0968 1.8898 2.8597 2.0418 1.7673 1.5955 1.3622 1.9410 1.7212 1.8266 1.9369 1.8515 1.8394 2.6285 1.7784 1.4165 2.3322 2.5938 5.0478 1.3373 2.2834 3.7800 2.6623 2.3357 1.9131 1.8715 1.9498 1.5474 1.7991 2.0149 1.7753 1.3306 1.1013 1.8067 1.3736 1.1355 1.6250 2.7828 1.4479 1.5126 1.3787 1.4848 1.2610 1.1762 1.1560 1.2970 1.2653 1.2664 1.4427 1.5690 1.3231 1.4348 1.5463 1.4622 1.5338 1.4636 1.4161 3.1722 4.1057 1.2365 2.0859 1.1166 1.0850 1.0906 1.0891 1.1446 1.0840 1.0831 1.0857 1.0795 1.0475 2.2134 1.0693 6.5855 6.0627 6.0420 7.7625 12.4334 1.0805 1.0663 1.0616 1.0617 1.0363 1.0627 1.0634 1.0599 1.0635 1.0607 1.0602 1.0944 1.0926 1.0983 1.0984 1.0998 1.1028 1.0986 1.1011 1.1022 1.0996 1.1022 1.0877 1.0914 1.0862 1.0916 1.0960 1.1015 0.0001 0.0004 0.0009 0.0023 0.0025 0.0049 0.0077 0.0070 0.0083 0.0105 0.0133 0.0308 0.0251 0.0613 0.0702 0.1019 0.0901 0.0389 0.0903 0.0744 0.1405 0.1010 0.1769 0.1975 0.3094 0.2906 0.2682 0.2056 0.3293 0.4574 0.5050 0.4817 0.6198 0.7857 0.6653 0.6560 0.8923 1.3965 0.7548 0.6001 0.5233 0.5753 0.4679 0.5025 0.7322 0.7217 1.1229 0.8159 0.7142 0.6906 0.5936 0.8817 0.8081 0.8699 0.9791 0.9498 0.9464 1.4515 1.0009 0.8042 1.3298 1.4937 2.9148 0.7901 1.4161 2.3639 1.6705 1.5501 1.2871 1.2909 1.3482 1.0802 1.2751 1.4736 1.3015 1.0033 0.8904 1.4715 1.1284 0.9443 1.3656 2.4094 1.2661 1.3536 1.2413 1.3556 1.1746 1.1345 1.1278 1.2836 1.2612 1.2672 1.4643 1.6264 1.3836 1.5069 1.6430 1.5668 1.6555 1.5861 1.5420 3.5167 4.6592 1.4043 2.5566 1.3731 1.3427 1.3567 1.3591 1.4347 1.3747 1.3756 1.3847 1.3850 1.3482 2.8664 1.3878 9.5821 9.0736 9.2602 12.7574 35.4189 5.3955 5.4793 5.4836 5.5083 5.3946 5.5532 5.5724 5.5624 5.6065 5.6294 5.6689 5.8645 5.8620 5.9448 5.9782 6.0047 6.0372 6.0567 6.1146 6.1255 6.1265 6.1488 6.1926 6.2475 6.2474 6.3261 6.3973 6.4891 0.1311 0.5176 1.0229 0.9176 2.0340 1.1541 1.4310 0.7358 3.3179 0.5422 0.6354 5.2325 0.1268 2.5387 0.5183 1.6944 0.3014 0.9056 0.9592 1.0958 2.1257 3.5617 7.1660 0.9166 1.7591 1.5124 0.0531 0.4017 11.7809 1.4141 4.3382 9.3321 2.8061 3.2232 2.4962 11.6475 22.5437 0.2760 17.1457 5.6292 57.4723 14.5722 3.5933 18.9391 11.0173 4.7892 10.6485 0.6555 6.6175 0.9304 0.3259 2.7493 5.0567 6.7493 4.9573 2.7910 17.1772 2.7216 4.7819 0.1796 17.4726 2.1311 0.7727 1.9020 6.5648 1.6667 3.3623 3.1942 1.8767 17.8445 16.0526 6.3003 3.2034 1.8880 0.5270 6.9790 2.9074 19.3181 12.8273 1.3376 51.6899 6.8190 8.5800 33.0894 21.0460 56.0538 3.7570 2.6984 4.4538 2.7989 0.2439 2.6513 11.6615 8.0285 10.9476 1.6326 0.7925 0.6485 6.6288 4.0805 8.6980 88.6695 21.1003 16.3592 6.7321 28.6575 2.9009 9.7287 7.5275 22.9183 7.9844 27.9401 7.7417 6.5455 10.9605 19.5611 11.4540 204.2583 0.1089 4.3590 3.0515 14.9709 24.0751 32.4892 45.2109 37.6336 36.2235 50.0945 26.3106 1.9749 30.5160 16.3580 34.4017 9.9052 33.4654 57.2695 9.8463 5.2622 52.4428 12.2256 29.6198 81.2667 48.0693 4.9796 14.3789 17.4350 1.1944 21.5461 20.3985 28.1839 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 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