Gaussian 09 GINC-KIMIK2022 CBGUSER 000244996 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.32319999999976 0 1 AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24413.inp" -scrdir="/scratch/" chk=000244996.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000244996 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 22 24 24 24 25 25 26 26 27 16 17 8 9 14 12 14 9 23 17 23 23 49 50 8 10 11 28 29 30 12 31 32 33 34 35 36 17 15 16 18 37 19 22 38 39 20 24 21 25 21 40 41 26 42 43 44 45 27 46 27 47 48 1.8272 1.7423 1.4717 1.3936 1.4359 1.4032 1.3364 1.371 1.3773 1.3456 1.4064 1.3897 1.0095 1.0094 1.5517 1.5288 1.5303 1.122 1.1131 1.1184 1.4518 1.0946 1.0976 1.0982 1.097 1.0941 1.0972 1.4109 1.4416 1.4913 1.3876 1.0807 1.4192 1.4329 1.11 1.1087 1.4308 1.4947 1.4303 1.4312 1.3689 1.0894 1.0894 1.3722 1.0916 1.0994 1.0972 1.1027 1.3718 1.0889 1.4246 1.089 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 12 9 17 23 23 49 8 8 8 10 10 11 2 2 2 7 7 29 2 2 4 7 7 7 31 31 32 7 7 7 34 34 35 3 3 9 15 15 16 2 2 3 13 13 19 1 1 1 13 13 38 1 1 5 13 13 20 15 15 21 18 18 21 19 19 20 15 15 26 4 4 5 18 18 18 43 43 44 19 19 27 22 22 27 25 25 26 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 9 14 14 14 23 23 49 50 50 10 11 28 11 28 28 7 29 30 29 30 30 4 12 12 31 32 33 32 33 33 34 35 36 35 36 36 9 17 17 16 18 18 3 37 37 19 22 22 13 38 39 38 39 39 5 12 12 20 24 24 21 25 25 21 40 40 20 41 41 26 42 42 5 6 6 43 44 45 44 45 45 27 46 46 27 47 47 26 48 48 103.8967 126.4642 127.0937 106.1692 105.9258 113.0585 118.1835 118.3253 118.2997 116.7195 111.3026 111.6553 105.9251 111.2166 108.3006 108.1942 113.7339 108.5554 108.0708 110.0476 109.1264 107.0792 129.652 105.7229 124.5984 111.4754 111.8932 111.7428 107.2541 107.8562 106.3374 110.8811 112.1054 111.7947 107.3487 106.5494 107.888 109.7715 133.6548 116.5692 119.4501 119.8841 120.6655 112.391 121.3957 126.2046 119.343 122.4955 118.1615 104.3197 110.2062 110.4954 113.3697 113.1757 105.3667 119.5483 119.4897 120.9616 119.9953 122.1551 117.849 119.4207 119.7804 120.7988 120.9335 118.5235 120.5429 120.4228 118.7143 120.8628 121.0314 118.7811 120.1865 126.5932 117.4027 115.9534 111.8625 112.8536 110.8947 106.9931 107.0176 106.8902 120.5526 118.5651 120.8823 120.4974 120.7471 118.7553 119.9766 121.1062 118.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 9 9 9 14 14 14 8 8 14 14 8 8 9 9 14 14 12 12 23 23 9 9 23 23 17 17 49 49 50 50 10 10 10 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 10 10 10 28 28 28 2 2 4 4 3 3 9 9 16 16 18 18 15 15 15 18 18 18 15 15 16 16 13 13 22 22 13 13 19 19 13 13 24 24 13 13 13 20 20 20 15 15 25 25 15 15 21 21 18 18 40 40 15 15 42 42 19 19 46 46 22 22 47 47 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 16 16 16 17 17 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 14 14 9 9 23 23 17 17 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 24 24 21 21 21 21 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 27 27 27 27 13 38 39 5 12 7 29 30 7 29 30 4 12 4 12 3 37 3 37 9 17 2 37 2 12 5 6 1 12 4 6 4 5 4 5 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 17 3 17 1 5 1 5 19 22 19 22 1 38 39 1 38 39 20 24 20 24 21 25 21 25 26 42 26 42 21 40 21 40 43 44 45 43 44 45 20 41 20 41 27 46 27 46 19 41 19 41 27 47 27 47 26 48 26 48 25 48 25 48 -178.2626 59.7198 -56.3223 -0.4972 179.2688 -92.1932 144.9466 29.1362 80.9627 -41.8976 -157.708 -6.2155 175.6261 179.4644 1.306 -175.705 5.2996 -1.4319 179.5727 -0.0152 -179.1846 0.882 179.8193 -179.1193 -1.2729 2.295 -175.0 -179.446 0.7916 -2.1469 175.1823 -16.0005 166.4147 -166.4986 15.9165 58.0722 -179.8896 -62.6667 -66.8702 55.168 172.3909 175.5718 -62.39 54.8329 169.1082 -70.7853 48.335 -65.704 54.4025 173.5228 53.0582 173.1648 -67.715 -174.3715 -54.4101 66.886 60.6383 -179.4004 -58.1043 -58.1878 61.7735 -176.9304 -0.8482 178.4799 -179.1257 0.2024 -0.5654 179.1972 -179.6915 0.0711 -179.5526 0.4242 0.2697 -179.7536 -93.4127 26.497 146.4312 86.7664 -153.3239 -33.3897 -0.1197 179.6 179.7004 -0.5799 -0.2575 179.8742 179.7647 -0.1036 -179.9404 0.4334 0.0366 -179.5895 -0.0435 179.8022 -179.7751 0.0706 52.7519 173.4714 -66.6358 -127.5227 -6.8031 113.0896 0.0981 -179.7962 179.965 0.0707 0.0815 179.9879 -179.785 0.1215 0.0548 179.9468 -179.7878 0.1042 0.0546 -179.7762 179.6756 -0.1553 0.0103 179.8977 -179.894 -0.0065 -0.0789 -179.9688 179.7553 -0.1346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 17756 LenP2D= 53253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.34D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00232 0.00242 0.00352 0.00380 0.00697 0.00875 0.01121 0.01136 0.01189 0.01481 0.01538 0.01610 0.01673 0.01693 0.01705 0.01737 0.01773 0.01826 0.01827 0.01861 0.01901 0.01940 0.01954 0.01959 0.02031 0.02067 0.02092 0.02105 0.02122 0.02173 0.02209 0.02277 0.03278 0.04340 0.04654 0.04796 0.04882 0.05133 0.05300 0.05432 0.05505 0.05593 0.05611 0.06188 0.06535 0.07150 0.07239 0.09772 0.11396 0.13024 0.14030 0.14076 0.15894 0.15985 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16007 0.16028 0.16055 0.16062 0.16261 0.17291 0.17636 0.19194 0.22006 0.22348 0.22394 0.22613 0.22772 0.23618 0.24306 0.24633 0.24853 0.24954 0.24992 0.24995 0.24997 0.25014 0.25096 0.25152 0.25472 0.27132 0.27703 0.28935 0.29527 0.29656 0.29988 0.31411 0.31854 0.32319 0.32700 0.32907 0.33017 0.33360 0.33740 0.33894 0.33952 0.33971 0.34008 0.34023 0.34184 0.34316 0.34405 0.34686 0.34733 0.34883 0.34906 0.34935 0.35007 0.35407 0.35655 0.36043 0.37437 0.38454 0.38686 0.39459 0.39785 0.40872 0.41421 0.42449 0.42879 0.43190 0.43835 0.45610 0.46061 0.46760 0.47657 0.48172 0.48598 0.48666 0.49602 0.49982 0.52020 0.55559 0.57495 RFO step: Lambda=-9.29897452D-08. 1 2 0.00126316 0.00000075 0.00000045 0.00000026 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 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 3.63553 3.42876 2.78758 2.63899 2.66637 2.66166 2.53758 2.56638 2.59228 2.56496 2.61718 2.60463 1.91931 1.91897 2.93988 2.92143 2.92225 2.09961 2.09076 2.08782 2.70518 2.08867 2.08909 2.08740 2.08843 2.09161 2.08949 2.68257 2.73718 2.84941 2.67039 2.05573 2.74038 2.71570 2.07738 2.07537 2.70909 2.87239 2.70476 2.71011 2.63324 2.07180 2.07236 2.64061 2.06808 2.09296 2.08454 2.08944 2.63687 2.07269 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2.59235 2.56481 2.61714 2.60462 1.91931 1.91898 2.93987 2.92141 2.92226 2.09963 2.09078 2.08781 2.70521 2.08864 2.08908 2.08739 2.08842 2.09159 2.08946 2.68252 2.73711 2.84931 2.67040 2.05572 2.74041 2.71563 2.07738 2.07535 2.70909 2.87241 2.70475 2.71007 2.63325 2.07179 2.07235 2.64063 2.06809 2.09294 2.08452 2.08946 2.63689 2.07268 2.70267 2.07063 2.07019 1.74023 2.19412 2.23888 1.85014 1.81688 1.95694 2.07356 2.08212 2.07832 2.12273 1.95041 1.96195 1.82809 1.94320 1.88950 1.88444 1.99941 1.88768 1.85497 1.91771 1.91081 1.88961 2.23018 1.84256 2.21032 1.92850 1.93472 1.94591 1.88120 1.89504 1.87630 1.92763 1.94966 1.93922 1.88113 1.87380 1.88967 1.93228 2.33193 2.01894 2.09910 2.09572 2.08831 1.98290 2.12314 2.17703 2.08468 2.14150 2.05695 1.91671 1.85839 1.83859 1.98377 1.97398 1.88332 2.09690 2.09398 2.09230 2.08359 2.12430 2.07529 2.07709 2.08978 2.11630 2.12147 2.06839 2.09332 2.10313 2.07783 2.10217 2.11536 2.08995 2.07756 2.21424 2.04789 2.02105 1.95126 1.93310 1.94716 1.87458 1.87060 1.88373 2.10980 2.07053 2.10284 2.10524 2.09161 2.08632 2.08900 2.10285 2.09130 -2.97127 1.15698 -0.84027 -0.01183 3.12699 -1.71728 2.42081 0.39505 1.43517 -0.70993 -2.73568 -0.01237 -3.13800 3.12035 -0.00527 3.13726 0.01131 0.00484 -3.12111 -0.00144 -3.13307 -0.00209 3.12330 -3.12875 -0.00633 -0.00480 3.13846 3.13626 -0.00256 0.00930 -3.13394 -0.00019 -3.14030 3.13519 -0.00492 1.01954 -3.13483 -1.06176 -1.18019 0.94862 3.02170 3.06138 -1.09299 0.98009 3.01856 -1.18024 0.90941 -1.05465 1.02973 3.11938 1.01417 3.09855 -1.09499 -3.05624 -0.96278 1.14947 1.02331 3.11677 -1.05416 -1.04854 1.04492 -3.12601 0.00433 3.13792 -3.12153 0.01206 -0.01441 3.12441 3.13752 -0.00684 -3.08965 0.06282 0.04021 -3.09051 -1.52496 0.55460 2.70998 1.62832 -2.57530 -0.41993 -0.03165 3.10921 3.09828 -0.04405 -0.01956 3.12922 3.11168 -0.02272 -3.13446 0.03406 0.01785 -3.09682 0.00232 -3.13698 -3.13856 0.00532 1.20105 -2.99221 -0.89343 -1.94128 0.14866 2.24743 -0.00942 -3.13983 3.12487 -0.00554 0.01095 -3.13601 -3.12329 0.01294 0.01848 -3.13446 -3.12544 0.00481 -0.00084 -3.13416 3.11402 -0.01930 0.00645 3.13885 -3.12968 0.00272 -0.01168 3.13904 3.12166 -0.01080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.006124 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890701e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 16 18 18 19 19 20 20 21 22 22 24 24 24 25 25 26 26 27 16 17 8 9 14 12 14 9 23 17 23 23 49 50 8 10 11 28 29 30 12 31 32 33 34 35 36 17 15 16 18 37 19 22 38 39 20 24 21 25 21 40 41 26 42 43 44 45 27 46 27 47 48 1.9238 1.8144 1.4751 1.3965 1.411 1.4085 1.3428 1.3581 1.3718 1.3573 1.3849 1.3783 1.0157 1.0155 1.5557 1.546 1.5464 1.1111 1.1064 1.1048 1.4315 1.1053 1.1055 1.1046 1.1052 1.1068 1.1057 1.4196 1.4485 1.5078 1.4131 1.0878 1.4501 1.4371 1.0993 1.0982 1.4336 1.52 1.4313 1.4341 1.3935 1.0963 1.0966 1.3974 1.0944 1.1075 1.1031 1.1057 1.3954 1.0968 1.4302 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 9 12 9 17 23 23 49 8 8 8 10 10 11 2 2 2 7 7 29 2 2 4 7 7 7 31 31 32 7 7 7 34 34 35 3 3 9 15 15 16 2 2 3 13 13 19 1 1 1 13 13 38 1 1 5 13 13 20 15 15 21 18 18 21 19 19 20 15 15 26 4 4 5 18 18 18 43 43 44 19 19 27 22 22 27 25 25 26 1 2 2 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 17 9 14 14 14 23 23 49 50 50 10 11 28 11 28 28 7 29 30 29 30 30 4 12 12 31 32 33 32 33 33 34 35 36 35 36 36 9 17 17 16 18 18 3 37 37 19 22 22 13 38 39 38 39 39 5 12 12 20 24 24 21 25 25 21 40 40 20 41 41 26 42 42 5 6 6 43 44 45 44 45 45 27 46 46 27 47 47 26 48 48 99.7175 125.7186 128.2759 106.0036 104.1004 112.1249 118.8078 119.2984 119.0782 121.6222 111.7534 112.41 104.7413 111.3362 108.2599 107.9712 114.5572 108.1504 106.2944 109.8667 109.4855 108.2669 127.779 105.5726 126.6409 110.4962 110.8512 111.4934 107.7827 108.577 107.5051 110.445 111.7065 111.1096 107.7812 107.3628 108.2686 110.7119 133.6044 115.6817 120.2771 120.0756 119.6439 113.6107 121.639 124.7434 119.4411 122.7028 117.8532 109.8237 106.4873 105.3418 113.6565 113.101 107.9003 120.1474 119.9798 119.8726 119.3821 121.7133 118.9045 119.0112 119.7376 121.2499 121.5508 118.5056 119.9434 120.4994 119.0477 120.4498 121.2011 119.7465 119.0348 126.868 117.3368 115.7951 111.7978 110.7572 111.5642 107.4071 107.177 107.9303 120.8817 118.6309 120.4867 120.6221 119.8439 119.5323 119.6907 120.4886 119.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 9 9 9 14 14 14 8 8 14 14 8 8 9 9 14 14 12 12 23 23 9 9 23 23 17 17 49 49 50 50 10 10 10 11 11 11 28 28 28 8 8 8 11 11 11 28 28 28 8 8 8 10 10 10 28 28 28 2 2 4 4 3 3 9 9 16 16 18 18 15 15 15 18 18 18 15 15 16 16 13 13 22 22 13 13 19 19 13 13 24 24 13 13 13 20 20 20 15 15 25 25 15 15 21 21 18 18 40 40 15 15 42 42 19 19 46 46 22 22 47 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 16 16 16 17 17 8 8 8 8 8 8 9 9 9 9 14 14 14 14 12 12 14 14 9 9 23 23 17 17 23 23 23 23 23 23 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 24 24 24 24 24 24 21 21 21 21 25 25 25 25 21 21 21 21 26 26 26 26 27 27 27 27 27 27 27 13 38 39 5 12 7 29 30 7 29 30 4 12 4 12 3 37 3 37 9 17 2 37 2 12 5 6 1 12 4 6 4 5 4 5 2 29 30 2 29 30 2 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 17 3 17 1 5 1 5 19 22 19 22 1 38 39 1 38 39 20 24 20 24 21 25 21 25 26 42 26 42 21 40 21 40 43 44 45 43 44 45 20 41 20 41 27 46 27 46 19 41 19 41 27 47 27 47 26 48 26 48 25 48 25 -170.2626 66.2665 -48.1638 -0.6822 179.1611 -98.442 138.6707 22.5994 82.1305 -40.7568 -156.8281 -0.7409 -179.7903 178.7916 -0.2578 179.7624 0.6732 0.2459 -178.8433 -0.0568 -179.5085 -0.1163 178.94 -179.2272 -0.3684 -0.2752 179.8014 179.6966 -0.147 0.5358 -179.5397 0.0115 -179.9205 179.6163 -0.3157 58.4514 -179.5922 -60.8165 -67.5841 54.3723 173.148 175.4407 -62.603 56.1727 172.9492 -67.6263 52.1036 -60.429 58.9955 178.7254 58.1053 177.5299 -62.7402 -175.087 -55.1408 65.88 58.652 178.5982 -60.381 -60.0554 59.8908 -179.0884 0.2033 179.7627 -178.8604 0.699 -0.8092 179.0346 179.76 -0.3962 -177.0188 3.6109 2.3051 -177.0652 -87.4011 31.7605 155.2422 93.2721 -147.5663 -24.0846 -1.8198 178.1479 177.5084 -2.5239 -1.1187 179.2917 178.282 -1.3076 -179.593 1.9498 1.0273 -177.4299 0.1408 -179.7315 -179.8279 0.2999 68.8272 -171.4281 -51.1766 -111.2049 8.5398 128.7912 -0.54 -179.8977 179.0431 -0.3146 0.6307 -179.6756 -178.9494 0.7442 1.0539 -179.5974 -179.0757 0.273 -0.0488 -179.5762 178.4191 -1.1082 0.37 179.8404 -179.318 0.1524 -0.6711 179.8549 178.8577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.32319999999976 AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.989046 0.000000 3.275819 2.304298 0.000000 4.606732 2.502058 3.648823 0.000000 2.675534 4.122666 3.760374 2.486902 0.000000 5.040924 4.846260 5.500925 2.364328 2.370660 0.000000 7.160025 2.532162 4.487745 3.921336 6.010679 6.035770 0.000000 6.435030 1.471689 3.717702 3.148085 5.277280 5.449531 1.551686 0.000000 4.054495 1.393629 2.335564 1.370993 2.756316 3.568827 3.456638 2.558507 0.000000 6.827899 3.016770 4.728624 3.468392 5.414009 5.202158 1.528758 2.543306 3.350725 0.000000 7.363650 3.109651 4.449560 5.004472 6.738886 7.172619 1.530335 2.549942 4.210605 2.524349 0.000000 2.728815 2.268598 1.403170 2.499560 2.398880 4.122281 4.524704 3.706339 1.451815 4.417170 4.895907 0.000000 2.628736 7.572387 5.886203 6.772119 4.378941 6.407124 9.690697 8.993525 6.516514 9.191652 9.924198 5.304932 0.000000 4.560592 1.435914 1.336405 3.612163 4.527211 5.810399 3.404904 2.603223 2.262429 3.989733 3.336659 2.187224 7.185472 0.000000 3.465210 8.331960 6.575623 7.606700 5.259781 7.218183 10.256752 9.744255 7.319101 9.649680 10.366757 6.089532 1.441602 7.877270 0.000000 1.827151 6.387932 4.997007 5.343991 2.907963 4.925248 8.462701 7.756530 5.223235 7.909484 8.847308 4.156899 1.491279 6.212071 2.533007 0.000000 1.742295 3.581993 2.587046 2.864468 1.345578 3.597883 5.714137 4.947455 2.435323 5.338197 6.174742 1.410903 4.082781 3.584076 4.935771 2.811267 0.000000 3.368658 8.195593 6.437277 7.513823 5.196120 7.215242 10.479821 9.628160 7.208114 10.128502 10.709298 5.974108 1.387624 7.733374 2.448899 2.502047 4.842643 0.000000 4.645019 9.558882 7.659353 8.971977 6.634189 8.614371 11.517553 10.995084 8.614409 10.963764 11.531379 7.322000 2.469336 8.982917 1.419229 3.829928 6.234807 2.828667 0.000000 4.578922 9.448035 7.546870 8.902475 6.592393 8.621327 11.722247 10.900416 8.528516 11.391750 11.843940 7.233504 2.440854 8.863474 2.821213 3.815702 6.168822 1.430788 2.429536 0.000000 5.094166 10.051713 8.083250 9.536479 7.192894 9.224950 12.187340 11.512048 9.141029 11.763161 12.214734 7.813073 2.828301 9.419269 2.460569 4.319566 6.749837 2.436100 1.430338 1.368883 0.000000 3.727794 8.138576 6.551293 7.343407 5.132389 6.908420 9.790194 9.479675 7.119198 9.024595 9.884288 6.002938 2.520139 7.773738 1.432943 2.946026 4.902168 3.773938 2.446867 4.253324 3.758393 0.000000 3.977880 3.649008 4.114056 1.377323 1.406448 1.389674 5.202861 4.494953 2.292559 4.550665 6.187990 2.735911 5.778113 4.480303 6.629258 4.298184 2.361419 6.567180 8.017799 7.975716 8.596679 6.387935 0.000000 3.581279 7.861220 6.280928 7.159017 5.023009 6.919283 10.273348 9.241845 6.898034 10.056039 10.617708 5.780097 2.523321 7.484694 3.839882 2.943771 4.734693 1.494658 4.322012 2.505825 3.775269 5.043085 6.273516 0.000000 5.728151 10.470576 8.568582 9.933293 7.658656 9.561665 12.255113 11.880820 9.564782 11.623142 12.174206 8.289369 3.780219 9.863460 2.465826 4.998780 7.260668 4.259870 1.431213 3.737059 2.488089 2.806449 9.000525 5.753126 0.000000 4.975436 9.165205 7.564858 8.463352 6.369548 8.032304 10.631568 10.469291 8.215328 9.803894 10.614210 7.120246 3.770471 8.749102 2.442047 4.318221 6.120774 4.890853 2.811160 5.070697 4.241482 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6.034690 2.959801 7.963444 4.313745 3.043184 4.830719 2.187998 4.924245 3.233049 4.462744 5.416859 5.628857 1.107548 6.336775 6.694241 7.095036 11.138390 9.674392 8.982477 11.036185 9.389452 9.710642 11.929993 11.413853 10.433832 8.882773 3.877302 2.331672 3.398739 5.338145 5.459102 0.000000 4.783004 8.741828 7.345778 7.892916 5.868951 7.395716 11.219513 10.016716 7.741408 11.115211 11.743862 6.782519 3.464651 8.468987 4.646349 4.042619 5.746750 2.171565 4.863723 2.618938 4.009823 5.953802 6.966586 1.103089 6.270293 7.112329 7.254586 12.056684 10.340006 9.921182 12.124017 10.423263 10.891886 12.701854 12.015378 11.095763 9.254885 5.046373 3.653965 2.328349 4.685294 6.208393 1.781698 0.000000 3.173854 6.974999 5.587683 6.228105 4.267610 6.018125 9.452416 8.277325 5.985071 9.364209 9.961348 4.997702 2.842060 6.707309 4.217936 2.839937 4.005992 2.183663 4.915431 3.333202 4.536806 5.257706 5.391194 1.105686 6.324057 6.560386 7.026011 10.310553 8.630444 8.231854 10.375957 8.669352 9.186485 10.915941 10.252205 9.315362 7.526679 3.911318 2.422722 3.568688 5.450605 5.233299 1.781155 1.786148 0.000000 6.875279 11.852886 9.952891 11.219248 8.861361 10.703424 13.887439 13.294487 10.888312 13.329171 13.973045 9.635547 4.683880 11.280903 3.480478 6.023470 8.521367 4.929842 2.183386 4.102717 2.714809 3.929955 10.213181 6.417768 1.096818 3.444186 2.168642 14.947250 13.873848 13.522662 13.995475 12.295277 13.399043 14.599372 14.523029 13.003961 11.970568 6.168241 6.824807 4.803664 2.476559 5.023738 6.967017 6.707188 6.996952 0.000000 5.476703 9.493532 7.938368 8.892223 6.923243 8.593101 10.977865 10.796841 8.596829 10.146393 11.003014 7.551829 4.692171 9.081939 3.459960 5.018272 6.622698 5.924552 3.935547 6.184447 5.366538 2.162667 8.057621 7.251022 3.431123 1.095738 2.188855 12.033811 11.562739 11.097783 10.587302 9.069084 10.310653 11.401192 11.756339 10.042958 9.792213 4.484107 6.053353 7.261966 5.981736 2.473856 7.559915 8.082814 7.394163 4.344968 0.000000 6.980393 11.534845 9.749804 10.965333 8.788272 10.552538 13.234445 12.914987 10.628888 12.507824 13.218907 9.453370 5.413905 10.995436 3.965748 6.328052 8.444318 6.225527 3.457081 5.890491 4.661745 3.442915 10.045459 7.730677 2.167566 2.191763 1.095499 14.307870 13.597319 13.217789 13.008050 11.428962 12.664099 13.681376 13.885856 12.222092 11.660872 6.090704 7.310003 6.814474 4.816461 4.335710 8.174447 8.300415 8.110844 2.507653 2.515083 0.000000 6.025538 4.964953 6.034734 2.527293 3.269376 1.015657 5.871884 5.254559 3.863412 5.139299 7.208232 4.714084 7.321428 6.095773 8.288001 5.871103 4.421865 7.931405 9.653493 9.335116 10.095347 8.165055 2.073982 7.380471 10.693601 9.361976 10.571565 6.266218 6.147671 4.490317 5.934072 5.044093 4.239202 7.822444 7.882302 7.180663 7.090612 5.567659 5.263527 9.918428 11.169726 7.271483 6.752618 8.287986 6.925338 11.707159 9.487738 11.504647 0.000000 5.086849 5.668056 6.071339 3.270226 2.500483 1.015477 7.034085 6.341823 4.334307 6.254118 8.189036 4.663259 5.834516 6.508073 6.789817 4.467451 3.854093 6.446731 8.104842 7.806320 8.526260 6.763506 2.071569 6.018774 9.155306 7.981011 9.107563 7.614865 7.221120 5.759963 7.066979 5.871385 5.524648 8.847823 8.885566 7.939690 7.581232 4.123024 3.822341 8.416277 9.582854 5.972923 5.321051 6.970365 5.750087 10.139778 8.211410 10.060449 1.773213 0.000000 0.3870677 0.0718368 0.0685913 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 114161 LenC2= 17473 LenP2D= 52370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.54D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 297 297 297 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1483.88516081604 -1483.99068221014 -0.105521394095 -1484.27671570191 -0.286033491772 -1484.28612866689 -0.009412964981 -1484.34184841858 -0.055719751687 -1484.34540266339 -0.003554244814 -1484.34593911505 -0.000536451656 -1484.34599928848 -0.000060173429 -1484.34600695845 -0.000007669974 -1484.34591229727 0.000094661181 -1484.34592201130 -0.000009714030 -1484.34591807968 0.000003931619 -1484.34592269076 -0.000004611078 -1484.34592282476 -0.000000134003 -1484.34592282707 -0.000000002314 -1484.34592282732 -0.000000000246 -1484.34592282738 -0.000000000056 -1484.34592282734 0.000000000042 -1484.34592283 18 1.478606028699e+03 -8.406018711897e+03 2.976072423905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. 1.20831928e+00 -5.08855482e-01 7.90947223e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 7 7 7 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 -0.006193439 0.010819557 -0.032333117 -0.004090623 0.004340982 -0.005676400 -0.006352535 0.002474918 -0.005773354 -0.000857313 0.002045812 -0.003131559 0.018015637 -0.005114767 0.022133072 -0.000653208 -0.003931934 -0.010994918 0.007678083 -0.004277687 -0.000382125 0.007646859 -0.009170226 0.003259404 -0.018588023 -0.004891537 0.003260487 -0.002317943 -0.000628748 0.007057672 0.000670050 0.005014125 -0.001108050 0.026690024 0.000411952 0.000960995 -0.008112351 0.009491185 0.010465083 0.002116171 -0.008470107 0.020249652 0.012142694 -0.001395769 0.005938358 -0.002900230 -0.008361868 0.027397678 0.014635675 -0.002030947 0.003720242 -0.010735462 -0.009378364 -0.007925390 -0.016098281 0.001513381 -0.007999758 0.007641405 -0.010650869 -0.000895183 -0.008923648 0.015208436 0.001632132 0.011457081 -0.014406861 -0.000297483 -0.005425984 0.005056259 -0.007197329 0.008419946 -0.008827553 -0.001954862 -0.005291455 -0.012285860 -0.007667858 -0.006376877 0.014661814 0.002925967 0.003433766 0.014040028 0.007533657 -0.006465367 -0.000870797 -0.001842395 -0.002839962 0.001745202 0.002466867 -0.004641466 0.004655667 -0.005564768 0.003892435 0.005977075 0.001152834 -0.004643175 0.001212675 -0.002679555 0.000812227 -0.003309655 0.003104849 0.002777721 0.004568279 0.001902918 0.003973429 -0.003158129 -0.006731768 -0.005627335 0.000050938 -0.000362594 0.001836854 0.000858386 -0.004279849 0.000769580 -0.003366007 -0.006239241 0.001026241 0.003651238 -0.004960398 -0.001527825 -0.003455735 -0.002039663 -0.004452959 0.000527324 -0.001985588 0.001152839 0.002793821 0.000586630 0.002368196 -0.002390498 0.003527109 -0.004151877 -0.000813574 -0.001702610 0.003616206 -0.000119390 -0.000441823 -0.004719850 0.000316248 -0.002236327 0.002516744 0.003018660 0.002491908 -0.003308245 0.004031972 -0.000055520 0.009612265 0.001659639 0.001299682 -0.009606691 0.001161308 0.001392290 0.032333117 0.007769604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1484.36197405383 -1484.36203047603 -0.000056422200 -1484.36202978041 0.000000695626 -1484.36203089219 -0.000001111784 -1484.36203094795 -0.000000055759 -1484.36203096731 -0.000000019365 -1484.36203096802 -0.000000000706 -1484.36203096815 -0.000000000127 -1484.36203096822 -0.000000000070 -1484.36203097 9 1.477890576314e+03 -8.340097417355e+03 2.943539979314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.089225 -14.060697 -14.015196 -13.999147 -13.998525 -13.996080 -10.007272 -9.975447 -9.973374 -9.961351 -9.946489 -9.930274 -9.923031 -9.917192 -9.914951 -9.913726 -9.913436 -9.911253 -9.902606 -9.902291 -9.902073 -9.901738 -9.900955 -9.899731 -9.890553 -9.888609 -9.883221 -7.689985 -5.713116 -5.707724 -5.700010 -0.950901 -0.912497 -0.836764 -0.826141 -0.809230 -0.793688 -0.751015 -0.732010 -0.727176 -0.703231 -0.685595 -0.679069 -0.656248 -0.646192 -0.626940 -0.619421 -0.605153 -0.584524 -0.579469 -0.555017 -0.541059 -0.535738 -0.530252 -0.514231 -0.485915 -0.485159 -0.459020 -0.458075 -0.449663 -0.440250 -0.435132 -0.430460 -0.420864 -0.404211 -0.400448 -0.399580 -0.394342 -0.389190 -0.384565 -0.378140 -0.372585 -0.368619 -0.362141 -0.358142 -0.351781 -0.341249 -0.339925 -0.337568 -0.335636 -0.330397 -0.315561 -0.314560 -0.299808 -0.297394 -0.296739 -0.294320 -0.289145 -0.282889 -0.277962 -0.268127 -0.266533 -0.245089 -0.230674 -0.228379 -0.214108 -0.206496 -0.200689 -0.187165 -0.180773 -0.070590 -0.062265 -0.035531 -0.026044 -0.018096 -0.001202 0.011928 0.043022 0.059219 0.068365 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0.75355 0.53376 0.90525 0.92315 0.77880 0.04777 0.10624 0.20947 0.51510 0.28323 0.51378 0.26565 0.51006 0.24158 0.51107 0.27625 0.50980 0.26745 0.50990 0.26219 0.51036 0.26615 0.51126 0.28282 0.51075 0.25546 0.51312 0.21294 0.51073 0.19665 0.50892 0.17727 0.51683 0.25238 0.51582 0.24791 0.51729 0.23583 0.50785 0.25967 0.51236 0.25685 0.50641 0.24269 0.51621 0.24576 0.51623 0.25801 0.51621 0.25649 0.48973 0.18353 0.48926 0.18232 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 S N N N 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 0.270368 -0.171270 -0.049699 -0.071965 -0.056600 -0.591617 -0.026978 -0.421181 0.179983 -0.687598 -0.705640 0.098312 0.261294 -0.244367 0.194534 -0.883793 -0.354343 0.309907 0.430809 -0.439511 -0.468565 -0.375623 -0.057540 -0.844309 -0.437174 -0.262772 -0.246542 0.201672 0.220570 0.248353 0.212678 0.222756 0.227912 0.223486 0.205925 0.233791 0.273937 0.292621 0.313812 0.230785 0.236277 0.246887 0.232476 0.230788 0.250897 0.238035 0.225753 0.227305 0.326738 0.328423 0.00000 1.25092951e+00 -5.57037638e-01 1.03085906e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1795 -1.4158 2.6202 4.3565 -126.6856 -156.6120 -163.1435 1.7353 1.2728 -0.9575 22.1281 -7.7983 -14.3298 1.7353 1.2728 -0.9575 92.9262 -9.9975 60.3651 -39.8684 16.8643 -66.4546 41.2132 -39.3913 21.7400 -26.7892 -15687.0269 -2298.6939 -1315.4612 -140.0786 108.3494 -158.3877 98.0449 110.8960 -81.8117 -3155.0944 -3187.3182 -598.5381 61.7062 48.2039 -71.9771 0 -1484.362031 7.078E-9 2.323E-5 16.4517081,-5.7978741,-10.6538339,1.2901551,0.9463181,-0.7119112 C01 [X(C21H23N5S1)] 1.2509295 -0.5570376 1.0308591 @ -0.000011691 0.000037366 -0.000057769 -0.000019579 0.000076581 0.000012551 0.000007429 -0.000000729 -0.000009310 0.000021952 0.000015059 -0.000015841 -0.000027360 0.000036311 -0.000076390 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AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244996 EM64L-G09RevD.01 23-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H23N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.32319999999976 0 1 AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25225.inp" -scrdir="/scratch/" chk=000244996-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244996 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 32 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000056 0.066008 0.024428 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.626043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2434.3048013368 324 752 324 100 100 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.32319999999976 AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051872 0.000000 3.343502 2.304734 0.000000 4.677910 2.473505 3.647232 0.000000 2.758289 4.092906 3.772595 2.465677 0.000000 5.093201 4.804325 5.492619 2.349052 2.340760 0.000000 7.308760 2.550244 4.555618 3.936461 6.049449 6.071804 0.000000 6.497765 1.475124 3.728135 3.092183 5.226156 5.375015 1.555715 0.000000 4.107564 1.396491 2.336513 1.358068 2.718346 3.534666 3.519162 2.555670 0.000000 7.031943 3.059894 4.834665 3.563658 5.527763 5.349342 1.545952 2.567666 3.471391 0.000000 7.593890 3.160594 4.580890 5.069083 6.858443 7.277779 1.546388 2.577956 4.321969 2.553606 0.000000 2.807378 2.252288 1.408490 2.492805 2.403499 4.109104 4.584670 3.690392 1.431522 4.535594 5.024553 0.000000 2.818203 7.734594 6.153930 6.815658 4.405473 6.306604 9.948676 9.129092 6.618519 9.489970 10.338864 5.492458 0.000000 4.628152 1.410981 1.342831 3.571259 4.505378 5.762403 3.431362 2.597203 2.242217 4.035802 3.419042 2.169929 7.429407 0.000000 3.604191 8.564346 6.868392 7.757528 5.381798 7.278346 10.637857 9.977211 7.502697 10.081300 10.900653 6.326879 1.448452 8.168468 0.000000 1.923842 6.429085 5.103525 5.341080 2.911946 4.856946 8.577715 7.776994 5.234089 8.072627 9.076173 4.228997 1.507841 6.294715 2.563962 0.000000 1.814424 3.571060 2.599403 2.863529 1.357317 3.587406 5.783390 4.929752 2.413652 5.472971 6.322856 1.419555 4.210287 3.577653 5.112639 2.858615 0.000000 3.634921 8.378653 6.793187 7.485420 5.146649 6.940096 10.733068 9.756693 7.294681 10.408576 11.159652 6.187499 1.413107 8.051242 2.479189 2.525514 4.967375 0.000000 4.863865 9.894353 8.087369 9.157301 6.769769 8.641372 12.018195 11.327111 8.870282 11.502099 12.225088 7.649272 2.503160 9.413371 1.450144 3.887153 6.469857 2.870123 0.000000 4.862106 9.713760 8.001289 8.909885 6.565565 8.343794 12.080504 11.113910 8.675143 11.766608 12.432729 7.512917 2.457622 9.290359 2.842633 3.839448 6.334252 1.433589 2.452510 0.000000 5.368134 10.391552 8.575884 9.644580 7.251517 9.085989 12.662849 11.823267 9.368627 12.258734 12.919534 8.149141 2.856374 9.902337 2.482896 4.363495 6.969828 2.467273 1.431298 1.393452 0.000000 3.742663 8.340884 6.721704 7.583276 5.350644 7.192068 10.179025 9.717731 7.318832 9.490077 10.372206 6.196353 2.532287 7.966009 1.437086 2.987601 5.071177 3.809752 2.472942 4.278360 3.780056 0.000000 4.045028 3.618323 4.114926 1.371776 1.384950 1.378313 5.235236 4.438178 2.264818 4.671087 6.286023 2.731786 5.766525 4.444198 6.737469 4.272609 2.360521 6.450568 8.132216 7.878860 8.606730 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6.889773 6.620723 1.111068 2.129407 4.386954 2.168137 2.164721 5.560863 10.926676 4.388852 11.661601 9.529581 6.734296 11.671896 13.050301 13.038477 13.666310 11.223060 5.939147 11.228024 13.899008 12.196222 13.519739 0.000000 7.044894 2.101638 4.050684 3.990670 6.011226 6.264964 2.194126 1.106383 3.335345 3.522179 2.783893 4.284037 9.718978 2.797248 10.607711 8.435127 5.593879 10.243587 11.908053 11.566632 12.324784 10.429102 5.304218 9.642025 12.888537 11.524624 12.723734 2.472237 0.000000 6.721412 2.076335 4.344429 2.679967 5.042480 4.760280 2.188053 1.104829 2.636670 2.814975 3.521996 3.979199 9.186318 3.403272 10.121471 7.779770 5.020637 9.764286 11.490333 11.159366 11.938086 9.921317 4.036825 9.140816 12.501121 11.065783 12.318798 2.421580 1.791931 0.000000 7.920832 4.106492 5.763080 4.599717 6.468747 6.200201 2.192760 3.525149 4.547469 1.105277 2.811183 5.535177 10.333753 4.959202 10.828155 8.932216 6.431411 11.319850 12.246872 12.659183 13.079192 10.127955 5.627401 11.160749 12.913276 10.930104 12.325838 2.496831 4.361041 3.789133 0.000000 6.138575 2.819161 4.139925 3.294772 4.861116 5.050202 2.197440 2.889465 3.018227 1.105499 2.805252 3.826882 8.589444 3.574443 9.101142 7.209854 4.694578 9.572056 10.513507 10.898990 11.320430 8.459169 4.224723 9.454317 11.219535 9.325411 10.698155 3.097034 3.882635 3.276681 1.786089 0.000000 7.089429 3.307596 5.213591 3.075153 5.199239 4.595423 2.204877 2.776100 3.403334 1.104605 3.522495 4.639236 9.388448 4.514265 10.064900 7.917562 5.404759 10.264780 11.504872 11.658415 12.214486 9.538164 4.143044 9.947138 12.318735 10.505469 11.878810 2.541793 3.801129 2.573280 1.794350 1.782385 0.000000 8.415548 4.175825 5.532434 5.858885 7.645503 7.946960 2.192396 3.533663 5.228408 2.796239 1.105150 5.936122 11.115319 4.449537 11.588945 9.848695 7.167328 12.011282 12.920583 13.275698 13.693419 10.952122 7.041175 11.838717 13.567415 11.711547 13.024283 2.504674 3.783259 4.354246 2.600137 3.139748 3.820437 0.000000 8.066028 3.503884 4.850428 5.663470 7.472985 7.956593 2.209632 2.816367 4.826866 3.526093 1.106834 5.477035 10.860388 3.580369 11.478439 9.643777 6.853024 11.583732 12.762607 12.834722 13.376353 11.040732 6.924322 11.255868 13.529503 11.915576 13.152056 2.523377 2.566535 3.800195 3.823468 3.832689 4.385447 1.787047 0.000000 6.783264 2.921513 3.823552 4.910646 6.359513 7.098691 2.201256 2.891356 3.980191 2.820439 1.105709 4.400504 9.534540 2.829131 10.018166 8.337727 5.677447 10.394698 11.314079 11.623800 12.043331 9.459580 5.992821 10.254264 11.992974 10.262457 11.526412 3.097306 3.199478 3.907807 3.182398 2.619817 3.831099 1.781370 1.793029 0.000000 5.496221 2.187376 2.156759 4.565567 5.588509 6.812037 3.552126 2.904685 3.278212 4.441713 3.137634 3.228664 8.303276 1.087843 8.988808 7.250896 4.614813 8.889793 10.177958 10.069126 10.655245 8.773097 5.512775 8.565612 11.034842 9.744164 10.848737 4.417180 2.759837 3.876254 5.240775 4.101970 5.075279 4.159058 3.014796 2.576563 0.000000 2.471852 6.513393 5.381257 5.244259 2.854251 4.569843 8.435546 7.801050 5.271468 7.745462 8.965306 4.406287 2.193686 6.498415 2.759522 1.099302 3.042070 3.408959 4.170613 4.602080 4.902892 2.698774 4.116794 3.960013 5.135883 4.022870 5.085154 9.385512 8.570307 7.783592 8.521312 6.853486 7.565449 9.646100 9.640615 8.233955 7.485080 0.000000 2.454652 6.312333 5.256343 4.977111 2.577267 4.263220 8.506407 7.580966 5.049560 8.050307 9.158481 4.232093 2.186131 6.343773 3.464646 1.098240 2.854308 2.687164 4.657826 4.096923 4.884731 4.025638 3.826384 2.560489 5.920122 5.413642 6.234991 9.384425 8.218889 7.447408 8.969358 7.295312 7.771538 9.980326 9.690036 8.522741 7.341936 1.776724 0.000000 5.650801 10.318626 8.636154 9.532364 7.260571 8.954078 12.749212 11.693368 9.307706 12.516527 13.126756 8.177162 3.440960 9.893678 3.938867 4.704502 7.046729 2.181134 3.446714 1.096350 2.160738 5.374533 8.522390 2.716454 4.654769 6.183790 5.888252 13.676575 12.079885 11.705696 13.447819 11.691836 12.380955 14.012991 13.467220 12.349020 10.645055 5.537597 4.780633 0.000000 6.418197 11.439129 9.572598 10.734753 8.345878 10.162870 13.722309 12.877922 10.440883 13.333294 13.941932 9.202822 3.952991 10.904536 3.474507 5.459942 8.048410 3.461582 2.185283 2.166377 1.096643 4.655159 9.699209 4.710215 2.720917 4.903985 4.111142 14.731731 13.354418 13.007508 14.146832 12.385979 13.303927 14.713709 14.379323 13.047943 11.621848 5.979323 5.958650 2.496459 0.000000 3.201395 7.434322 5.963114 6.640112 4.514649 6.325111 9.173447 8.773243 6.402600 8.431957 9.404182 5.358665 2.775924 7.145203 2.196253 2.633301 4.266935 4.178079 3.470386 4.937277 4.671475 1.094378 5.730174 5.236934 3.927005 2.152823 3.441573 10.209291 9.533095 8.970240 9.054718 7.402473 8.475679 9.961055 10.116665 8.517882 7.986821 2.084179 3.666997 6.017184 5.621510 0.000000 4.231223 7.987713 6.897557 6.718105 4.596793 5.856182 10.332618 9.201780 6.815757 10.052861 11.021319 6.034689 2.959800 7.963444 4.313744 3.043183 4.830718 2.187998 4.924245 3.233048 4.462743 5.416858 5.628857 1.107549 6.336775 6.694241 7.095036 11.138390 9.674392 8.982477 11.036185 9.389451 9.710642 11.929993 11.413853 10.433832 8.882773 3.877302 2.331672 3.398739 5.338144 5.459102 0.000000 4.783004 8.741827 7.345778 7.892916 5.868951 7.395716 11.219513 10.016716 7.741408 11.115211 11.743861 6.782518 3.464651 8.468987 4.646350 4.042618 5.746750 2.171565 4.863723 2.618938 4.009823 5.953802 6.966586 1.103088 6.270294 7.112330 7.254587 12.056683 10.340005 9.921181 12.124017 10.423263 10.891885 12.701854 12.015378 11.095763 9.254885 5.046374 3.653965 2.328349 4.685295 6.208393 1.781698 0.000000 3.173853 6.974999 5.587683 6.228105 4.267609 6.018126 9.452416 8.277325 5.985071 9.364209 9.961348 4.997701 2.842059 6.707309 4.217936 2.839937 4.005992 2.183663 4.915431 3.333202 4.536805 5.257706 5.391194 1.105686 6.324058 6.560386 7.026012 10.310553 8.630444 8.231853 10.375957 8.669351 9.186484 10.915941 10.252206 9.315362 7.526679 3.911318 2.422722 3.568688 5.450605 5.233299 1.781155 1.786148 0.000000 6.875280 11.852886 9.952892 11.219249 8.861362 10.703424 13.887439 13.294487 10.888312 13.329170 13.973045 9.635547 4.683880 11.280904 3.480478 6.023471 8.521367 4.929842 2.183386 4.102717 2.714810 3.929955 10.213181 6.417768 1.096818 3.444186 2.168642 14.947250 13.873848 13.522662 13.995476 12.295277 13.399043 14.599372 14.523029 13.003962 11.970568 6.168241 6.824807 4.803665 2.476559 5.023738 6.967017 6.707189 6.996952 0.000000 5.476704 9.493531 7.938368 8.892224 6.923243 8.593101 10.977865 10.796841 8.596829 10.146392 11.003013 7.551829 4.692171 9.081940 3.459959 5.018273 6.622698 5.924552 3.935546 6.184447 5.366538 2.162668 8.057622 7.251022 3.431123 1.095737 2.188855 12.033811 11.562739 11.097783 10.587302 9.069084 10.310653 11.401192 11.756339 10.042959 9.792213 4.484106 6.053353 7.261966 5.981736 2.473856 7.559914 8.082814 7.394162 4.344968 0.000000 6.980393 11.534845 9.749805 10.965333 8.788272 10.552539 13.234445 12.914987 10.628887 12.507823 13.218906 9.453369 5.413905 10.995436 3.965748 6.328052 8.444318 6.225527 3.457080 5.890491 4.661745 3.442916 10.045459 7.730677 2.167565 2.191762 1.095498 14.307870 13.597319 13.217788 13.008051 11.428962 12.664099 13.681376 13.885856 12.222092 11.660871 6.090704 7.310002 6.814474 4.816461 4.335710 8.174446 8.300416 8.110844 2.507653 2.515083 0.000000 6.025539 4.964953 6.034734 2.527293 3.269376 1.015657 5.871884 5.254559 3.863412 5.139299 7.208232 4.714085 7.321428 6.095774 8.288001 5.871104 4.421866 7.931406 9.653493 9.335116 10.095348 8.165055 2.073982 7.380472 10.693602 9.361976 10.571565 6.266218 6.147671 4.490317 5.934071 5.044092 4.239202 7.822444 7.882303 7.180663 7.090613 5.567660 5.263527 9.918428 11.169726 7.271484 6.752618 8.287986 6.925338 11.707159 9.487738 11.504646 0.000000 5.086849 5.668056 6.071339 3.270226 2.500483 1.015477 7.034085 6.341823 4.334307 6.254118 8.189036 4.663259 5.834515 6.508073 6.789816 4.467451 3.854093 6.446731 8.104842 7.806320 8.526260 6.763505 2.071569 6.018774 9.155306 7.981011 9.107563 7.614865 7.221120 5.759963 7.066979 5.871385 5.524648 8.847823 8.885566 7.939690 7.581233 4.123024 3.822341 8.416277 9.582853 5.972923 5.321051 6.970365 5.750087 10.139778 8.211410 10.060449 1.773214 0.000000 C21H23N5S 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 0 354.32319999999976 AuxInfo=1/0/N:10,11,24,27,26,25,22,20,21,8,16,14,7,18,19,15,13,12,9,17,23,6,3,4,5,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,24.2,25.2/rA:50SNN2N2N2NCCC3CCC3C3C3C3CC3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s7;s2s4;s7;s7;s3s9;;s2s3;s13;s1s13;s1s5s12;s13;s15;s18;s19s20;s15;s4s5s6;s18;s19;s22;s25s26;s7;s8;s8;s10;s10;s10;s11;s11;s11;s14;s16;s16;s20;s21;s22;s24;s24;s24;s25;s26;s27;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3870677 0.0718368 0.0685913 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= 22578 NPrTT= 114161 LenC2= 17473 LenP2D= 52370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.54D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1483.91818436761 -1484.00786566129 -0.089681293671 -1484.29233156026 -0.284465898974 -1484.29909251133 -0.006760951073 -1484.35854691776 -0.059454406427 -1484.36140472578 -0.002857808020 -1484.36195714263 -0.000552416849 -1484.36202163019 -0.000064487564 -1484.36202873649 -0.000007106302 -1484.36191146620 0.000117270296 -1484.36192286280 -0.000011396598 -1484.36191729490 0.000005567897 -1484.36192365407 -0.000006359166 -1484.36192388725 -0.000000233187 -1484.36192388964 -0.000000002392 -1484.36192388978 -0.000000000139 -1484.36192388986 -0.000000000073 -1484.36192388976 0.000000000100 -1484.36192389 18 1.477891221952e+03 -8.340098581120e+03 2.943540633941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 640000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 8.62D+02 1.43D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.58D+02 2.30D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 8.53D-01 6.52D-02. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 4.78D-04 1.33D-03. 103 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 9.37D-08 3.69D-05. 16 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 1.25D-11 2.72D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.14D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 722 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.718 -12.278 268.716 3.055 3.367 223.564 706.003 -29.254 537.914 21.918 -4.909 454.972 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8018.500S 2018-01-23T17:26:56.000+01:00 -88.08924 -14.06069 -14.01519 -13.99913 -13.99851 -13.99608 -10.00725 -9.97544 -9.97336 -9.96135 -9.94647 -9.93028 -9.92303 -9.91718 -9.91493 -9.91371 -9.91342 -9.91124 -9.90260 -9.90229 -9.90206 -9.90173 -9.90095 -9.89972 -9.89054 -9.88860 -9.88321 -7.69000 -5.71313 -5.70774 -5.70003 -0.95090 -0.91249 -0.83676 -0.82614 -0.80923 -0.79368 -0.75101 -0.73200 -0.72717 -0.70323 -0.68559 -0.67907 -0.65624 -0.64619 -0.62694 -0.61942 -0.60515 -0.58452 -0.57947 -0.55501 -0.54106 -0.53573 -0.53025 -0.51422 -0.48591 -0.48516 -0.45901 -0.45807 -0.44966 -0.44024 -0.43513 -0.43046 -0.42086 -0.40421 -0.40044 -0.39957 -0.39434 -0.38919 -0.38456 -0.37813 -0.37258 -0.36861 -0.36214 -0.35814 -0.35178 -0.34125 -0.33992 -0.33756 -0.33563 -0.33040 -0.31556 -0.31456 -0.29981 -0.29740 -0.29674 -0.29432 -0.28914 -0.28288 -0.27795 -0.26811 -0.26653 -0.24508 -0.23067 -0.22837 -0.21410 -0.20650 -0.20068 -0.18716 -0.18078 -0.07058 -0.06227 -0.03552 -0.02604 -0.01809 -0.00119 0.01192 0.04302 0.05923 0.06838 0.07838 0.08772 0.09365 0.09633 0.10357 0.10543 0.10877 0.11116 0.11291 0.11535 0.12373 0.12488 0.12695 0.13142 0.13755 0.13848 0.14448 0.14823 0.15022 0.15450 0.16027 0.16213 0.16427 0.16653 0.17407 0.18158 0.18400 0.18826 0.19454 0.20169 0.20663 0.21298 0.21961 0.22161 0.22318 0.22753 0.23485 0.24080 0.24429 0.24755 0.25068 0.25950 0.26170 0.26801 0.27483 0.27771 0.27867 0.28016 0.28581 0.28903 0.29574 0.30059 0.30205 0.30954 0.31318 0.32028 0.32609 0.33024 0.33288 0.33614 0.33717 0.33973 0.34781 0.35238 0.35717 0.35925 0.36328 0.36832 0.36945 0.37163 0.37660 0.38228 0.38293 0.38780 0.39071 0.39826 0.40022 0.40484 0.41002 0.41552 0.41715 0.42319 0.43137 0.43300 0.43868 0.44581 0.45176 0.45479 0.46517 0.46757 0.47117 0.47576 0.47685 0.48140 0.48391 0.49419 0.50293 0.51225 0.52359 0.53285 0.53635 0.54856 0.57127 0.57885 0.58198 0.59237 0.59757 0.60137 0.61171 0.61569 0.62505 0.62824 0.64269 0.65166 0.66040 0.67135 0.67867 0.68959 0.69192 0.70521 0.72774 0.73184 0.73545 0.75859 0.76435 0.78215 0.78555 0.80799 0.81373 0.84495 0.85053 0.86397 0.87238 0.88750 0.89847 0.90214 0.92307 0.92652 0.93370 0.94643 0.95377 0.96353 0.97594 0.98407 0.98991 0.99978 1.01301 1.02359 1.02814 1.04072 1.05376 1.07078 1.07775 1.09485 1.09589 1.10929 1.12291 1.13340 1.13590 1.14108 1.15918 1.17012 1.17350 1.17997 1.19821 1.20641 1.21863 1.23400 1.24612 1.25360 1.25918 1.27552 1.28044 1.32123 1.34269 1.35535 1.43017 1.43581 1.45686 1.46582 1.47947 1.51427 1.55443 5.15242 5.16704 5.30066 7.49594 22.30450 22.36751 22.44694 22.48189 22.48298 22.50204 22.57524 22.58177 22.58888 22.60870 22.61481 22.62990 22.64933 22.65345 22.65694 22.68655 22.70424 22.73706 22.74420 22.77589 22.81689 31.45673 31.49813 31.54031 31.54946 31.57347 191.75673 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 S N N N 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 0.270348 -0.171399 -0.049715 -0.072363 -0.056910 -0.591766 -0.027042 -0.420560 0.180229 -0.687628 -0.705616 0.098045 0.261187 -0.244396 0.194789 -0.883779 -0.354262 0.310070 0.430839 -0.439505 -0.468639 -0.375770 -0.056790 -0.844440 -0.437092 -0.262740 -0.246604 0.201654 0.220461 0.248209 0.212659 0.222730 0.227916 0.223461 0.205915 0.233765 0.273970 0.292604 0.313818 0.230741 0.236288 0.246885 0.232479 0.230796 0.250939 0.238026 0.225723 0.227326 0.326731 0.328416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N N N N C C C C C C C C C C C C C C C C C C C C C 0.270348 -0.171399 -0.049715 -0.072363 -0.056910 0.063381 0.174612 0.048109 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