Gaussian 09 GINC-KIMIK2102 CBGUSER 000145975 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 382.2853999999997 0 1 AuxInfo=1/0/N:13,14,28,27,25,26,22,23,17,19,18,24,20,12,15,16,21,11,10,9,8,7,6,3,4,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,18.3,23.1,24.1,26.1,27.1/rA:55SO1O1OO1O1NNNCC3CCCCC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8s10;s9;s10;s10;s8;s3s7s12;s12;s15;s1s17;s18;s4s5s15;s20;s20;s6s9;s22;s23;s25s26;s1;s7;s12;s13;s13;s13;s14;s14;s14;s15;s8;s17;s17;s18;s18;s19;s19;s9;s22;s23;s24;s25;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7056.inp" -scrdir="/scratch/" chk=000145975.chk nprocshared=8 mem=21GB #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 000145975 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 28 28 28 19 28 11 16 21 52 21 24 10 16 29 11 15 38 12 24 45 11 13 14 16 17 30 31 32 33 34 35 36 18 21 37 19 39 40 20 41 42 43 44 22 23 25 46 26 47 48 27 49 27 50 51 53 54 55 1.8176 1.8071 1.2314 1.2292 1.3546 0.9809 1.2266 1.2242 1.4442 1.3875 1.0158 1.3877 1.4456 1.0151 1.4401 1.3795 1.0163 1.5411 1.5307 1.5314 1.5256 1.5348 1.098 1.0968 1.0956 1.0936 1.0964 1.0948 1.0937 1.5342 1.5216 1.0967 1.5306 1.0986 1.0957 1.5098 1.099 1.0981 1.0948 1.0942 1.3949 1.395 1.3948 1.0867 1.3948 1.0864 1.1025 1.3948 1.086 1.3948 1.0861 1.0862 1.0932 1.0925 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 21 10 10 16 11 11 15 12 12 24 7 7 7 11 11 13 2 2 8 9 9 9 16 16 17 10 10 10 31 31 32 10 10 10 34 34 35 8 8 8 18 18 21 3 3 7 12 12 12 19 19 39 15 15 15 20 20 41 1 1 1 17 17 43 18 18 22 4 4 5 20 20 25 20 20 26 6 6 9 22 22 27 23 23 27 25 25 26 1 1 1 53 53 54 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 52 16 29 29 15 38 38 24 45 45 11 13 14 13 14 14 8 10 10 16 17 30 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 21 37 21 37 37 7 12 12 19 39 40 39 40 40 20 41 42 41 42 42 17 43 44 43 44 44 22 23 23 5 15 15 25 46 46 26 47 47 9 48 48 27 49 49 27 50 50 26 51 51 53 54 55 54 55 55 98.2811 111.9596 122.5886 118.4199 118.936 123.1423 119.6297 117.1687 123.5005 118.4349 118.0546 106.2873 108.8441 109.1221 110.9366 110.6477 110.8659 123.8296 122.4982 113.6721 108.7638 112.1551 107.5592 112.8136 107.1092 108.1842 110.865 111.558 113.3288 106.8653 107.5407 106.3383 110.8217 111.6966 113.2466 107.4215 107.243 106.0818 111.1274 111.147 108.4807 109.9792 109.8044 106.1642 124.7894 122.9627 112.2302 113.6572 108.4629 109.1479 109.1316 109.966 106.1956 112.9702 110.0652 110.1807 109.044 109.2317 105.0386 110.5264 107.2631 109.452 109.9204 112.1917 107.3165 119.9959 120.0126 119.9915 122.2047 114.8353 122.9591 120.0071 120.6572 119.3355 119.9976 120.7621 119.2368 127.7656 121.72 110.5142 119.9956 120.0113 119.993 120.006 119.9969 119.9971 120.0022 120.0028 119.9949 110.6153 111.0973 109.0053 109.6741 108.2308 108.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 28 28 28 19 19 19 52 52 16 16 16 29 29 29 10 10 29 29 15 15 38 38 11 11 11 38 38 38 24 24 24 45 45 45 12 12 45 45 7 7 13 13 14 14 7 7 7 11 11 11 14 14 14 7 7 7 11 11 11 13 13 13 9 9 17 17 30 30 9 9 9 16 16 16 30 30 30 8 8 8 21 21 21 37 37 37 8 8 18 18 37 37 12 12 12 39 39 39 40 40 40 15 15 41 41 42 42 18 18 23 23 18 18 22 22 20 20 46 46 20 20 47 47 22 22 49 49 23 23 50 50 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 19 19 19 28 28 28 21 21 10 10 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 24 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 17 43 44 53 54 55 5 15 11 13 14 11 13 14 3 12 3 12 2 10 2 10 18 21 37 18 21 37 16 17 30 16 17 30 6 48 6 48 2 8 2 8 2 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 7 3 7 3 7 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 4 5 4 5 4 5 1 43 44 1 43 44 1 43 44 22 23 22 23 22 23 25 46 25 46 26 47 26 47 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 -81.5062 158.6705 42.5468 -57.9671 64.0844 -176.8544 -0.128 -179.7803 -179.9977 60.4594 -60.6493 2.7427 -116.8002 122.0912 -0.0025 178.4991 177.2435 -4.2549 -0.0053 179.8946 -177.1237 2.7762 121.2662 -115.8989 0.4607 -61.5492 61.2858 177.6454 -145.8052 88.7111 -30.1223 35.3663 -90.1173 151.0493 -0.0013 -179.8171 178.8313 -0.9845 -1.7493 178.3493 116.4196 -63.4818 -120.096 60.0026 56.2058 175.1807 -64.8339 -60.4007 58.5743 178.5597 176.2403 -64.7848 55.2007 -58.1601 -177.8995 62.4052 58.4462 -61.2932 179.0115 -178.0287 62.232 -57.4634 -5.6073 175.8594 119.4913 -59.042 -121.5804 59.8863 64.9725 -56.5941 -171.8843 -58.2616 -179.8282 64.8816 -176.563 61.8704 -53.4198 -58.1639 63.9845 179.3603 178.3309 -59.5206 55.8551 61.8589 -175.9927 -60.6169 -4.8844 175.4662 118.6094 -61.04 -122.658 57.6926 179.6241 -62.1642 57.16 -59.1825 59.0293 178.3534 56.9298 175.1415 -65.5343 -89.9823 89.9982 147.2984 -32.721 33.0221 -146.9973 179.9935 0.1409 0.013 -179.8396 -179.98 0.6994 0.0005 -179.32 -0.0181 -179.9258 179.8365 -0.0712 -0.0089 -179.9566 179.322 -0.6257 0.0097 -179.9092 179.9174 -0.0014 0.0038 179.9227 179.9515 -0.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128939 LenC2= 21233 LenP2D= 63613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 9.86D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00250 0.00284 0.00319 0.00324 0.00346 0.00364 0.00391 0.00515 0.00624 0.00722 0.00896 0.01059 0.01213 0.01475 0.01481 0.01588 0.01662 0.01920 0.01950 0.02083 0.02150 0.02155 0.02157 0.02157 0.02157 0.02158 0.02167 0.02282 0.02298 0.02501 0.03529 0.03739 0.04087 0.04231 0.04499 0.04588 0.04657 0.04766 0.04794 0.05035 0.05380 0.05447 0.05464 0.05524 0.05586 0.05736 0.05771 0.06008 0.06534 0.06647 0.07289 0.08465 0.08720 0.09181 0.09831 0.10283 0.11560 0.12263 0.12774 0.13824 0.14128 0.15268 0.15471 0.15683 0.15910 0.15936 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16006 0.16018 0.16053 0.16102 0.16200 0.16362 0.17541 0.17697 0.18110 0.18507 0.20143 0.21137 0.21783 0.21987 0.22004 0.22030 0.22318 0.22649 0.22743 0.23298 0.23539 0.23966 0.24523 0.24794 0.25060 0.25193 0.25308 0.25808 0.26733 0.27355 0.28715 0.28997 0.29274 0.29324 0.29575 0.29933 0.31189 0.31655 0.33422 0.33471 0.33759 0.33870 0.33890 0.33940 0.33989 0.34076 0.34118 0.34191 0.34199 0.34279 0.34301 0.34375 0.34399 0.34411 0.34459 0.34533 0.34621 0.35203 0.35237 0.35263 0.35275 0.35354 0.38476 0.39371 0.39837 0.42161 0.42468 0.44236 0.44815 0.45149 0.45712 0.46383 0.46482 0.46707 0.47508 0.48335 0.49119 0.50205 0.51151 0.51885 0.82603 0.90194 0.91221 0.92901 RFO step: Lambda=-2.86723563D-07. 1 2 3 0.00188277 0.00000152 0.00000000 0.00000063 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00045 -0.00001 -0.00028 -0.00027 -0.00032 -0.00039 -0.00038 -0.00043 -0.00028 -0.00027 -0.00033 0.00058 0.00047 0.00050 0.00043 0.00031 0.00035 0.00050 0.00039 0.00042 0.00052 0.00114 0.00056 0.00118 0.00049 0.00111 0.00016 0.00032 0.00019 0.00006 0.00023 0.00010 0.00024 0.00040 0.00027 0.00022 0.00018 0.00030 0.00027 0.00031 0.00027 -0.00007 -0.00008 -0.00003 -0.00005 0.00009 0.00007 0.00006 0.00003 -0.00002 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00005 0.00007 0.00008 0.00009 -0.00003 -0.00004 -0.00005 -0.00006 3.57421 3.55987 2.40707 2.41680 2.65566 1.88034 2.35456 2.39358 2.79926 2.58123 1.95046 2.59581 2.76822 1.92971 2.77257 2.59623 1.94494 2.95023 2.94024 2.93954 2.92727 2.95602 2.09508 2.08574 2.08839 2.08293 2.08641 2.08838 2.08272 2.97373 2.88582 2.08683 2.90357 2.08666 2.09268 2.87183 2.09091 2.09059 2.08505 2.08840 2.68091 2.67851 2.66675 2.07342 2.67237 2.07390 2.10511 2.67396 2.07029 2.67116 2.07091 2.07094 2.08368 2.08071 2.08171 1.73816 1.91611 2.18974 1.97493 2.11852 2.13195 2.09590 2.05164 2.13528 2.00531 2.13391 1.81022 1.92712 1.92944 1.92764 1.92719 1.93849 2.14059 2.11857 2.02403 1.85777 1.96498 1.89604 1.95957 1.91835 1.86667 1.93334 1.94509 1.89787 1.89354 1.90076 1.89236 1.93438 1.93963 1.89934 1.89187 1.90794 1.88999 1.97177 1.95549 1.86772 1.88567 1.89378 1.88687 2.16676 2.10895 2.00738 1.97567 1.87233 1.89598 1.92164 1.92442 1.87013 1.96466 1.89314 1.86454 1.92782 1.93412 1.87621 1.97686 1.82360 1.87746 1.93454 1.95511 1.88954 2.10384 2.10773 2.07161 2.14102 1.95105 2.18910 2.10689 2.08946 2.08684 2.10841 2.08578 2.08895 2.17167 2.14609 1.96542 2.09711 2.09168 2.09439 2.09429 2.09317 2.09568 2.08805 2.09697 2.09813 1.92516 1.94298 1.85202 1.92226 1.91098 1.90902 -1.22326 2.95272 0.94704 -0.93135 1.20810 -2.99960 -0.01918 -3.09595 -3.12451 1.09344 -1.05870 0.01866 -2.04658 2.08447 -0.01841 3.10775 3.12149 -0.03554 -0.00863 3.12971 -3.05570 0.08263 1.89655 -2.25187 -0.18659 -1.33728 0.79749 2.86276 -2.81485 1.31421 -0.74990 0.18843 -1.96569 2.25339 -0.04980 3.09138 -3.04296 0.09822 -0.01903 3.12578 2.04585 -1.09253 -2.08639 1.05841 1.02733 3.13733 -1.06086 -0.96462 1.14538 -3.05281 -3.10898 -0.99899 1.08601 -1.07416 3.10412 1.02444 0.91886 -1.18605 3.01746 3.06349 0.95858 -1.12109 -0.17448 2.98200 1.98302 -1.14369 -2.22470 0.93178 1.10304 -1.02032 -3.03645 -0.99330 -3.11665 1.15041 -3.09887 1.06096 -0.95516 -1.05814 1.08051 3.09827 3.05167 -1.09287 0.92489 1.00990 -3.13464 -1.11688 -0.40287 2.80569 1.78021 -1.29442 -2.45675 0.75182 -3.09223 -1.04906 1.06351 -0.99679 1.04637 -3.12424 1.06309 3.10626 -1.06436 -1.31177 1.82563 2.85240 -0.29338 0.77507 -2.37072 3.13704 -0.00517 -0.00044 3.14053 -3.13671 0.01509 0.00077 -3.13062 -0.00089 3.13935 3.14132 -0.00163 0.00024 -3.13238 3.13161 -0.00101 0.00190 3.13540 -3.13833 -0.00484 -0.00158 -3.13507 3.13103 -0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000024 0.007840 0.001883 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.525510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 20 20 22 22 23 23 24 25 25 26 26 27 28 28 28 19 28 11 16 21 52 21 24 10 16 29 11 15 38 12 24 45 11 13 14 16 17 30 31 32 33 34 35 36 18 21 37 19 39 40 20 41 42 43 44 22 23 25 46 26 47 48 27 49 27 50 51 53 54 55 1.8914 1.8838 1.2738 1.2789 1.4053 0.995 1.2459 1.2666 1.4813 1.3659 1.0321 1.3736 1.4649 1.0212 1.4672 1.3738 1.0292 1.5613 1.5559 1.5555 1.5491 1.5642 1.1087 1.1037 1.1051 1.1022 1.1041 1.1051 1.1021 1.5736 1.5271 1.1043 1.5364 1.1042 1.1074 1.5196 1.1064 1.1063 1.1033 1.1051 1.4187 1.4174 1.4112 1.0972 1.4141 1.0975 1.1139 1.415 1.0955 1.4135 1.0959 1.0959 1.1026 1.101 1.1016 -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 = 0.0001|-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 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 19 21 10 10 16 11 11 15 12 12 24 7 7 7 11 11 13 2 2 8 9 9 9 16 16 17 10 10 10 31 31 32 10 10 10 34 34 35 8 8 8 18 18 21 3 3 7 12 12 12 19 19 39 15 15 15 20 20 41 1 1 1 17 17 43 18 18 22 4 4 5 20 20 25 20 20 26 6 6 9 22 22 27 23 23 27 25 25 26 1 1 1 53 53 54 1 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 28 52 16 29 29 15 38 38 24 45 45 11 13 14 13 14 14 8 10 10 16 17 30 17 30 30 31 32 33 32 33 33 34 35 36 35 36 36 18 21 37 21 37 37 7 12 12 19 39 40 39 40 40 20 41 42 41 42 42 17 43 44 43 44 44 22 23 23 5 15 15 25 46 46 26 47 47 9 48 48 27 49 49 27 50 50 26 51 51 53 54 55 54 55 55 99.598 109.7839 125.4551 113.1463 121.3986 122.1554 120.0879 117.5454 122.3496 114.8929 122.2625 103.7526 110.4074 110.5467 110.4436 110.4084 111.0591 122.6381 121.3957 115.9659 106.4361 112.5871 108.6361 112.2764 109.9189 106.95 110.7777 111.4439 108.7392 108.4941 108.9042 108.4203 110.83 111.1228 108.8309 108.3944 109.3118 108.3002 112.977 112.0339 107.0131 108.0396 108.5081 108.1131 124.1457 120.8275 115.0204 113.2102 107.2776 108.6306 110.095 110.2566 107.1479 112.5716 108.4687 106.8254 110.4588 110.8133 107.4993 113.2544 104.4793 107.5759 110.848 112.0245 108.262 120.5441 120.7603 118.6952 122.6702 111.7827 125.4338 120.7144 119.7168 119.5688 120.8033 119.5068 119.6873 124.4321 122.955 112.6129 120.156 119.8449 119.999 119.9936 119.93 120.0744 119.6374 120.1463 120.2146 110.3093 111.3173 106.1058 110.1424 109.498 109.3753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 28 28 28 19 19 19 52 52 16 16 16 29 29 29 10 10 29 29 15 15 38 38 11 11 11 38 38 38 24 24 24 45 45 45 12 12 45 45 7 7 13 13 14 14 7 7 7 11 11 11 14 14 14 7 7 7 11 11 11 13 13 13 9 9 17 17 30 30 9 9 9 16 16 16 30 30 30 8 8 8 21 21 21 37 37 37 8 8 18 18 37 37 12 12 12 39 39 39 40 40 40 15 15 41 41 42 42 18 18 23 23 18 18 22 22 20 20 46 46 20 20 47 47 22 22 49 49 23 23 50 1 1 1 1 1 1 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 19 19 19 28 28 28 21 21 10 10 10 10 10 10 16 16 16 16 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 24 24 24 24 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 17 43 44 53 54 55 5 15 11 13 14 11 13 14 3 12 3 12 2 10 2 10 18 21 37 18 21 37 16 17 30 16 17 30 6 48 6 48 2 8 2 8 2 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 7 3 7 3 7 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 4 5 4 5 4 5 1 43 44 1 43 44 1 43 44 22 23 22 23 22 23 25 46 25 46 26 47 26 47 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 -70.0386 169.2286 54.3128 -53.373 69.2135 -171.8823 -1.082 -177.4028 -179.0306 62.6276 -60.6631 1.0341 -117.3077 119.4016 -1.0562 178.0316 178.8741 -2.0381 -0.5012 179.2948 -175.0892 4.7068 108.6672 -129.0253 -10.6937 -76.6139 45.6936 164.0252 -161.3018 75.2779 -42.985 10.7916 -112.6288 129.1083 -2.8592 177.1408 -174.3735 5.6265 -1.1305 179.0707 117.1864 -62.6124 -119.5934 60.6078 58.9248 179.8242 -60.721 -55.2413 65.6582 -174.8871 -178.0828 -57.1833 62.2715 -61.5592 177.8486 58.679 52.6669 -67.9254 172.905 175.5286 54.9363 -64.2333 -10.0225 170.8567 113.5915 -65.5293 -127.4915 53.3876 63.2152 -58.4447 -173.9572 -56.8894 -178.5493 65.9382 -177.5358 60.8043 -54.7082 -60.6601 61.8818 177.489 174.8237 -62.6345 52.9727 57.8344 -179.6238 -64.0166 -23.1122 160.6891 101.9663 -74.2324 -140.7892 43.0121 -177.1808 -60.1253 60.9233 -57.1157 59.9399 -179.0115 60.897 177.9525 -60.9989 -75.1716 104.5904 163.4132 -16.8249 44.3903 -135.8477 179.7432 -0.2914 -0.0235 179.9418 -179.7255 0.8608 0.0407 -179.373 -0.0497 179.8741 179.9849 -0.0912 0.0153 -179.4715 179.428 -0.0588 0.1059 179.6413 -179.8179 -0.2825 -0.0887 -179.6238 179.3974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 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-0.34409 0.07690 0.02564 -0.01352 0.24709 -0.00718 -0.08013 -0.07318 0.14565 -0.07017 0.02034 -0.15050 -0.00738 -0.22854 0.17144 0.14400 -0.06348 0.17500 0.00242 0.03341 0.06224 0.56100 -0.34400 0.27904 -0.28445 -0.01296 -0.17743 0.01737 -0.25003 -0.00351 -0.18488 0.14229 -0.06369 -0.08041 0.09519 0.03495 -0.15127 0.03409 0.06345 0.11723 0.05259 0.09158 -0.99600 -0.05690 0.40888 0.18603 -0.41872 0.11137 -0.01276 0.31186 -0.02084 -0.27256 0.34108 0.29278 -0.03204 -0.19958 -0.13746 0.50762 0.09643 0.36688 -1.18925 -0.48275 0.17750 1.12153 -0.96526 -0.79880 -0.42459 -0.42987 0.32784 -0.15660 -0.06474 -0.48958 0.38442 0.69786 0.81187 -0.09486 0.49195 0.97302 -0.19646 0.20151 0.18675 0.05397 -0.47457 0.31821 -0.32231 0.04008 0.37432 0.17892 0.20093 -0.08699 -0.09321 -0.10785 0.03140 -0.04861 0.01900 0.12801 0.07280 0.06887 0.02086 -0.00120 0.04063 0.06801 0.00204 -0.00452 -0.00165 0.00052 0.01222 -0.00244 -0.13698 -0.00641 -0.08129 0.01262 -0.01402 0.02605 -0.01511 0.00753 0.00170 0.01358 0.00099 -0.00036 0.00251 0.00257 -0.01324 -0.00498 -0.00125 -0.00546 -0.00144 0.00851 0.00484 0.01417 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 5.8749 0.2972 -4.4906 7.4005 -206.2125 -167.5737 -180.3578 6.4028 8.9955 -8.0835 -21.4979 17.1410 4.3569 6.4028 8.9955 -8.0835 203.0244 164.6610 -13.5893 129.9946 4.3200 -159.3957 69.3634 7.2958 -2.8850 -29.9223 -13926.8044 -4718.5596 -1191.0517 -82.2918 822.3003 -240.3870 -0.8476 59.8924 61.3837 -3179.3966 -2508.6702 -1071.2042 -295.6776 23.0736 -98.0751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:13,14,28,27,25,26,22,23,17,19,18,24,20,12,15,16,21,11,10,9,8,7,6,3,4,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,18.3,23.1,24.1,26.1,27.1/rA:55SO1O1OO1O1NNNCC3CCCCC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8s10;s9;s10;s10;s8;s3s7s12;s12;s15;s1s17;s18;s4s5s15;s20;s20;s6s9;s22;s23;s25s26;s1;s7;s12;s13;s13;s13;s14;s14;s14;s15;s8;s17;s17;s18;s18;s19;s19;s9;s22;s23;s24;s25;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156732 0.0940800 0.0731766 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= 310 311 311 312 315 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 128939 LenC2= 21173 LenP2D= 63131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.08D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 314 314 314 314 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1676.30958419616 -1676.11636783729 0.193216358868 -1676.71814447589 -0.601776638599 -1676.75521533806 -0.037070862167 -1676.97755136195 -0.222336023893 -1676.98748114452 -0.009929782563 -1676.99094024261 -0.003459098093 -1676.99123447919 -0.000294236583 -1676.99125525509 -0.000020775902 -1676.99128439985 -0.000029144760 -1676.99128275934 0.000001640511 -1676.99128554454 -0.000002785199 -1676.99128577719 -0.000000232645 -1676.99128583474 -0.000000057553 -1676.99128583898 -0.000000004242 -1676.99128583952 -0.000000000542 -1676.99128583970 -0.000000000176 -1676.99128583966 0.000000000044 -1676.99128584 18 1.671596025144e+03 -9.723171182115e+03 3.478987353560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667503. IVT= 374340 IEndB= 374340 NGot= 2818572288 MDV= 1098081418 LenX= 1098081418 LenY= 1097964013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31136495e+00 1.16941823e-01 -1.76672187e+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 16 8 8 8 8 8 7 7 7 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 -0.022309195 -0.028442901 0.001084882 -0.006882836 -0.013583493 0.048426323 -0.010683263 0.012528842 -0.054240687 -0.023403847 0.009418978 -0.022037106 0.032917587 0.004591494 0.021381447 0.001364912 0.010049181 0.053897218 -0.026158076 -0.001459224 -0.003127868 -0.014255828 -0.005330144 0.005899388 -0.014347813 -0.000926504 0.001389802 -0.002780040 0.002692980 -0.009228667 0.018012248 0.014525825 -0.047619914 0.000053805 0.006001111 0.005166065 0.008299894 0.016606043 -0.002616988 0.007006548 -0.010344919 -0.009675822 -0.004485193 0.008957999 -0.002706989 0.021170728 -0.014855147 0.051280821 0.000282447 -0.002291201 0.001803527 0.013461870 -0.008898181 -0.003559441 -0.007067228 0.016855917 -0.001532014 0.007901824 0.018477867 0.001324174 -0.005049410 -0.016790959 0.004040381 0.002336149 -0.002599053 0.009150672 -0.002713330 -0.000400133 -0.008131879 0.000996817 -0.009770731 -0.048678490 0.001137332 -0.006994462 0.009321021 -0.006259571 -0.002695709 -0.009748943 -0.005930444 -0.012078958 -0.000842192 0.020018442 0.000263994 0.004832438 0.005949242 -0.001478131 0.008029855 -0.002405158 0.002896368 0.006734106 -0.000327990 0.002329414 0.004906318 0.006734123 0.001920702 -0.002421704 -0.005626090 -0.005438021 -0.001866030 0.001921165 -0.004824733 0.003165291 0.006467389 0.001371892 -0.002730785 -0.006904327 0.005060950 0.000543095 -0.003388044 -0.003070247 0.004313504 -0.001594302 0.002163503 -0.003302026 -0.003318110 -0.000229169 0.002149836 0.005936582 -0.001321445 0.004325602 -0.000533282 0.004591944 -0.005558777 0.002020549 0.003619727 0.005527102 -0.005172238 -0.001779543 -0.002890912 0.006077947 0.001281035 -0.004032578 0.003047047 0.003349565 -0.006803727 0.003861109 0.003119912 0.004779119 0.000607497 0.004971568 -0.004546321 -0.006769601 0.000400754 -0.007507593 0.000816616 -0.004393830 0.004900615 -0.003065197 -0.002106145 -0.005729644 -0.002396892 -0.006269714 -0.000623065 0.006742146 0.009055988 0.002719918 0.004531942 0.001654170 -0.005252838 0.004015493 0.004602155 0.003879035 0.000137858 -0.004987180 0.002041444 0.054240687 0.012854035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1677.02235161135 -1677.02240354803 -0.000051936679 -1677.02240287746 0.000000670575 -1677.02254337099 -0.000140493537 -1677.02254298275 0.000000388245 -1677.02254379647 -0.000000813722 -1677.02254427116 -0.000000474693 -1677.02254428968 -0.000000018519 -1677.02254429282 -0.000000003140 -1677.02254429333 -0.000000000507 -1677.02254429333 0.000000000000 -1677.02254429344 -0.000000000112 -1677.02254429 12 1.669801693481e+03 -9.653859711260e+03 3.445559516160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667503. IVT= 374340 IEndB= 374340 NGot= 2818572288 MDV= 1098081418 LenX= 1098081418 LenY= 1097964013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74105 1.22735 0.97773 1.00868 1.07361 0.85947 1.79237 1.79213 1.81042 0.21217 0.21256 0.20957 0.61824 0.61042 0.84676 0.44778 0.47055 0.91801 1.13250 0.85921 0.96896 0.87443 1.29192 1.04890 1.04079 0.45343 0.37108 0.24340 1.13249 0.85921 0.96645 0.87339 1.27546 1.06288 1.04543 0.44141 0.39119 0.25869 1.13235 0.85941 0.95243 0.88435 1.21939 1.07046 1.15817 0.45722 0.29981 0.40326 1.13256 0.85911 0.98023 0.85183 1.04904 1.21896 1.10293 0.28581 0.40758 0.31917 1.13254 0.85922 0.97320 0.86526 1.30799 1.03110 1.03244 0.45587 0.38495 0.23491 1.15914 0.83105 0.81940 0.75433 0.95908 1.13654 1.02225 0.06929 0.44529 0.22592 1.15911 0.83113 0.82079 0.72447 0.95536 1.15352 1.01759 0.08470 0.42676 0.20060 1.15918 0.83117 0.82949 0.68943 0.95423 1.14423 1.01408 0.07645 0.45882 0.18077 1.17441 0.81391 0.73127 0.52587 0.78944 0.88947 0.86297 0.05992 -0.00526 -0.04183 1.17455 0.81396 0.78748 0.27300 0.88224 0.74126 0.85299 0.09130 0.14378 0.05211 1.17432 0.81404 0.72484 0.65007 0.78285 0.90068 0.92106 0.05318 0.08221 0.10985 1.17424 0.81427 0.72409 0.71137 0.94084 0.83841 0.93287 0.21794 0.11083 0.23256 1.17423 0.81425 0.72362 0.71466 0.94192 0.90386 0.86656 0.22296 0.18606 0.15348 1.17432 0.81403 0.73396 0.59890 0.80936 0.87002 0.93343 -0.01173 0.04289 0.17720 1.17452 0.81402 0.78335 0.30413 0.87516 0.75564 0.85305 0.07544 0.14414 0.04632 1.17431 0.81417 0.72618 0.61595 0.94062 0.82420 0.89042 0.21418 0.02603 0.10849 1.17428 0.81409 0.72195 0.72590 0.89074 0.84604 0.93458 0.16338 0.07583 0.26095 1.17434 0.81421 0.71258 0.80890 0.95016 0.78710 0.89954 0.28322 0.11530 0.16878 1.17440 0.81397 0.75592 0.39081 0.79818 0.86415 0.91900 0.10230 -0.07889 -0.26782 1.17469 0.81381 0.81077 0.25060 0.81476 0.83888 0.76480 0.13577 0.13201 0.10028 1.17439 0.81403 0.75264 0.55475 0.79868 0.88782 0.92539 0.21454 0.10130 0.14041 1.17440 0.81404 0.75297 0.55165 0.79667 0.88849 0.92396 0.21290 0.12450 0.16934 1.17455 0.81436 0.79713 0.36417 0.90709 0.74294 0.85943 0.15479 0.17051 0.08767 1.17442 0.81414 0.75629 0.52626 0.78595 0.88451 0.93316 0.18799 0.06546 0.11052 1.17442 0.81414 0.75502 0.52581 0.79186 0.88214 0.93043 0.21861 0.06748 0.09009 1.17442 0.81416 0.75601 0.53751 0.79489 0.89973 0.90746 0.20047 0.15979 -0.02792 1.17428 0.81439 0.72124 0.81751 0.80785 0.94461 0.93854 0.14974 0.22764 0.24608 0.47408 0.16486 0.50778 0.20507 0.50893 0.25927 0.51154 0.28886 0.50433 0.21708 0.50878 0.25529 0.51172 0.29655 0.50440 0.21572 0.50258 0.18747 0.48915 0.18284 0.50697 0.21384 0.51432 0.27055 0.51286 0.26666 0.50861 0.24030 0.50885 0.21547 0.51100 0.23308 0.47721 0.17607 0.51540 0.25335 0.51628 0.25970 0.51172 0.31319 0.51561 0.25242 0.51573 0.25101 0.51509 0.25913 0.46884 0.13650 0.50745 0.23619 0.50883 0.23123 0.50675 0.24715 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O N N N 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 0.171123 -0.284613 -0.306611 -0.436861 -0.207228 -0.277476 -0.422305 -0.374019 -0.337853 0.199836 0.187346 -0.213101 -0.697414 -0.701601 -0.142378 0.174223 -0.334541 -0.607731 -0.714132 0.527980 0.163623 -0.363957 -0.408907 -0.072645 -0.238707 -0.250002 -0.216508 -0.841880 0.361060 0.287155 0.231797 0.199602 0.278590 0.235934 0.191725 0.279881 0.309954 0.328015 0.279187 0.215136 0.220477 0.251084 0.275680 0.255920 0.346723 0.231253 0.224021 0.175092 0.231965 0.233257 0.225774 0.394656 0.256363 0.259937 0.246100 0.00000 2.82843649e+00 9.12679103e-01 -1.81463536e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1892 2.3198 -4.6123 8.8509 -204.8229 -167.1320 -181.9156 -2.5366 5.0207 -9.7625 -20.1994 17.4915 2.7079 -2.5366 5.0207 -9.7625 232.0793 174.1220 -4.0596 108.5865 112.7655 -173.5365 95.0893 16.5363 -2.9295 -41.0089 -13450.4884 -5120.2104 -1257.6456 -803.4362 708.3995 -590.6078 -37.1676 102.0559 86.4111 -3102.0856 -2628.1275 -1122.2640 -202.0000 -138.6063 -260.5350 0 -1677.0225443 4.328E-9 3.413E-5 -15.0177776,13.0045058,2.0132718,-1.8859159,3.7327926,-7.2581566 C01 [X(C19H27N3O5S1)] 2.8284365 0.9126791 -1.8146354 @ 0.000015275 0.000010300 -0.000021694 -0.000064433 0.000012789 -0.000119464 -0.000000505 0.000016428 0.000016539 0.000012289 -0.000016529 0.000005489 0.000056181 -0.000010909 0.000019694 0.000016972 0.000010008 -0.000030023 0.000191682 -0.000037666 0.000074145 0.000097779 0.000009726 -0.000067489 0.000015774 -0.000009547 -0.000037571 0.000022064 0.000019538 -0.000057162 -0.000135036 -0.000028688 0.000175734 0.000005681 0.000039623 -0.000019301 0.000015271 0.000017051 0.000003354 0.000002664 -0.000038354 0.000024972 -0.000001724 -0.000002368 -0.000012368 -0.000059492 -0.000056844 0.000013265 -0.000006559 -0.000026051 0.000035074 0.000008525 0.000030287 0.000019462 0.000009476 -0.000039581 -0.000006486 -0.000014477 -0.000023712 -0.000038725 -0.000090295 0.000013156 -0.000004016 -0.000000488 -0.000002419 -0.000001060 0.000011208 0.000013758 0.000000626 -0.000043427 -0.000017126 0.000086439 0.000000748 0.000002769 0.000005249 -0.000009819 -0.000011527 0.000000851 -0.000005809 -0.000006766 -0.000014246 -0.000062108 -0.000021372 0.000017656 -0.000050795 0.000027098 0.000004332 0.000001530 0.000010675 0.000002006 0.000002720 -0.000007522 0.000008211 0.000010341 0.000005887 0.000016752 -0.000003787 0.000006878 0.000000596 0.000000433 0.000014480 -0.000001602 -0.000012731 -0.000000369 -0.000033176 0.000002532 0.000022273 -0.000015113 0.000009723 0.000004391 0.000003583 -0.000000572 0.000010088 0.000013318 0.000002365 0.000011448 0.000004251 0.000000800 0.000004724 -0.000002472 -0.000001962 -0.000001117 -0.000005507 0.000009403 -0.000010855 -0.000004023 -0.000009967 0.000021828 0.000006139 0.000011647 0.000003928 0.000000075 0.000000578 0.000005249 0.000014060 -0.000001072 -0.000007047 -0.000001458 -0.000002782 0.000003810 -0.000002541 -0.000000765 0.000011908 -0.000006004 0.000002704 -0.000006600 -0.000006744 -0.000003344 -0.000000357 -0.000009048 -0.000009064 -0.000005216 -0.000011381 0.000010534 0.000012698 -0.000002081 0.000013385 0.000007995 -0.000024326 0.000010862 0.000005362 -0.000002176 0.000019866 0.000002389 -0.000014613 382.2853999999997 AuxInfo=1/0/N:13,14,28,27,25,26,22,23,17,19,18,24,20,12,15,16,21,11,10,9,8,7,6,3,4,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,18.3,23.1,24.1,26.1,27.1/rA:55SO1O1OO1O1NNNCC3CCCCC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8s10;s9;s10;s10;s8;s3s7s12;s12;s15;s1s17;s18;s4s5s15;s20;s20;s6s9;s22;s23;s25s26;s1;s7;s12;s13;s13;s13;s14;s14;s14;s15;s8;s17;s17;s18;s18;s19;s19;s9;s22;s23;s24;s25;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000145975 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H27N3O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 382.2853999999997 0 1 AuxInfo=1/0/N:13,14,28,27,25,26,22,23,17,19,18,24,20,12,15,16,21,11,10,9,8,7,6,3,4,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,18.3,23.1,24.1,26.1,27.1/rA:55SO1O1OO1O1NNNCC3CCCCC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8s10;s9;s10;s10;s8;s3s7s12;s12;s15;s1s17;s18;s4s5s15;s20;s20;s6s9;s22;s23;s25s26;s1;s7;s12;s13;s13;s13;s14;s14;s14;s15;s8;s17;s17;s18;s18;s19;s19;s9;s22;s23;s24;s25;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-874.inp" -scrdir="/scratch/" chk=000145975-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 000145975 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 32 16 16 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000406 0.000094 0.104891 0.023330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.109489e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2861.4759912532 342 792 342 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H27N3O5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.2853999999997 AuxInfo=1/0/N:13,14,28,27,25,26,22,23,17,19,18,24,20,12,15,16,21,11,10,9,8,7,6,3,4,5,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,16.3,17.3,18.3,23.1,24.1,26.1,27.1/rA:55SO1O1OO1O1NNNCC3CCCCC3CCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7;s2s8s10;s9;s10;s10;s8;s3s7s12;s12;s15;s1s17;s18;s4s5s15;s20;s20;s6s9;s22;s23;s25s26;s1;s7;s12;s13;s13;s13;s14;s14;s14;s15;s8;s17;s17;s18;s18;s19;s19;s9;s22;s23;s24;s25;s26;s27;s4;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156732 0.0940800 0.0731766 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= 25651 NPrTT= 128939 LenC2= 21173 LenP2D= 63131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 1.08D-03 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 313 313 313 313 314 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1676.35148617915 -1675.49749851188 0.853987667270 -1673.83240675189 1.665091759988 -1676.71908080377 -2.886674051882 -1676.96304332064 -0.243962516870 -1676.97508152640 -0.012038205750 -1677.02003600180 -0.044954475406 -1677.02187969100 -0.001843689197 -1677.02204495733 -0.000165266336 -1677.02216833015 -0.000123372814 -1677.02219456948 -0.000026239332 -1677.02221400739 -0.000019437914 -1677.02222015163 -0.000006144239 -1677.02231008259 -0.000089930959 -1677.02231549399 -0.000005411403 -1677.02231278213 0.000002711869 -1677.02231646318 -0.000003681056 -1677.02231659565 -0.000000132471 -1677.02231660116 -0.000000005505 -1677.02231660146 -0.000000000306 -1677.02231660154 -0.000000000075 -1677.02231660152 0.000000000023 -1677.02231660 22 1.669803047587e+03 -9.653861777506e+03 3.445560422064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 939524096 MDV= 939283819 LenX= 939283819 LenY= 939166414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523200 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= 710000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 3.68D+02 5.95D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 1.26D+02 2.34D+00. 165 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 4.15D-01 6.99D-02. 165 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.99D-04 1.51D-03. 110 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.34D-08 1.88D-05. 9 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 4.44D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.39D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 782 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.589 -20.043 252.530 -5.294 -14.578 214.732 443.880 -50.594 403.508 -18.493 -58.993 482.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12359.400S 2017-07-21T10:18:55.000+02:00 -88.06850 -18.84501 -18.79886 -18.76584 -18.74974 -18.72833 -14.05797 -14.03707 -14.02183 -10.06916 -10.02889 -10.01502 -9.98809 -9.98763 -9.98555 -9.95750 -9.93573 -9.93217 -9.92113 -9.92047 -9.92009 -9.91892 -9.91854 -9.91801 -9.91281 -9.90716 -9.90689 -9.90638 -7.66909 -5.69270 -5.68790 -5.67760 -1.04922 -0.98124 -0.97054 -0.96154 -0.93613 -0.88285 -0.86304 -0.84340 -0.79376 -0.75816 -0.73938 -0.72752 -0.69823 -0.69062 -0.68759 -0.64488 -0.64364 -0.63414 -0.61147 -0.58988 -0.58525 -0.57505 -0.55909 -0.54613 -0.53901 -0.52536 -0.52036 -0.50879 -0.50083 -0.47489 -0.45978 -0.44530 -0.44425 -0.43809 -0.43366 -0.42713 -0.42416 -0.42064 -0.41580 -0.41243 -0.40784 -0.39597 -0.39157 -0.38785 -0.38406 -0.38198 -0.37725 -0.37622 -0.37267 -0.36856 -0.36660 -0.35450 -0.35197 -0.34762 -0.34501 -0.34113 -0.33672 -0.33179 -0.33103 -0.32674 -0.31928 -0.31598 -0.31522 -0.31237 -0.30706 -0.30225 -0.27449 -0.26535 -0.24863 -0.24047 -0.23764 -0.23573 -0.22990 -0.22272 -0.21394 -0.19584 -0.18068 -0.08595 -0.05397 -0.05141 -0.04940 -0.03846 -0.02059 0.00252 0.01407 0.02373 0.03684 0.05898 0.06805 0.07299 0.07585 0.08026 0.08498 0.09158 0.09696 0.09805 0.10293 0.10476 0.10974 0.11154 0.11593 0.12107 0.12406 0.12622 0.13066 0.13366 0.13925 0.14173 0.14568 0.14633 0.14953 0.15353 0.15961 0.16357 0.17066 0.17301 0.17363 0.17603 0.18142 0.18353 0.18739 0.19256 0.19464 0.19788 0.20171 0.20687 0.22152 0.22401 0.22848 0.23608 0.24078 0.24467 0.24996 0.25679 0.26465 0.26806 0.27280 0.27481 0.27924 0.28239 0.28966 0.29038 0.29577 0.30372 0.30901 0.31454 0.31847 0.32268 0.32694 0.33145 0.33449 0.34266 0.34730 0.34783 0.35593 0.36080 0.36225 0.36513 0.37161 0.37638 0.38026 0.38131 0.38755 0.40002 0.40027 0.40374 0.40557 0.41051 0.41200 0.42206 0.42769 0.43054 0.43996 0.44794 0.45010 0.46011 0.47206 0.47914 0.48707 0.49019 0.49878 0.50465 0.51364 0.51468 0.52002 0.53304 0.54040 0.54721 0.55624 0.56501 0.57883 0.58639 0.59561 0.60074 0.61005 0.61472 0.61778 0.62924 0.63663 0.63758 0.64637 0.65468 0.65602 0.67462 0.67786 0.68763 0.70872 0.71704 0.72618 0.73227 0.74739 0.75640 0.76669 0.77074 0.77524 0.79062 0.79724 0.81682 0.82481 0.83639 0.84132 0.85026 0.86271 0.87170 0.87471 0.88509 0.89499 0.89583 0.90127 0.90781 0.92666 0.93489 0.94091 0.95736 0.97022 0.98129 0.98842 1.00717 1.01435 1.02466 1.03292 1.04750 1.05386 1.05417 1.07100 1.08057 1.08646 1.09258 1.11003 1.11970 1.13418 1.13913 1.15589 1.16356 1.16812 1.17702 1.18546 1.19359 1.19955 1.22988 1.24320 1.25382 1.26683 1.27608 1.29133 1.32205 1.33496 1.36212 1.39917 1.46833 1.49947 1.52178 1.55262 1.59395 1.65204 1.67568 1.69517 1.73882 5.15241 5.16463 5.21557 7.40840 22.29716 22.39266 22.40326 22.42313 22.44346 22.52444 22.53853 22.54319 22.57856 22.58055 22.60604 22.61218 22.62182 22.62451 22.64631 22.65635 22.66003 22.66751 22.76530 31.46428 31.49529 31.53126 41.42402 41.50573 41.52888 41.53766 41.56927 191.64557 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 S O O O O O N N N 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 0.171147 -0.284640 -0.306740 -0.436900 -0.207266 -0.277491 -0.422487 -0.373981 -0.338015 0.199863 0.187405 -0.212795 -0.697261 -0.701575 -0.142637 0.174491 -0.334327 -0.607873 -0.714048 0.528162 0.163784 -0.363914 -0.408612 -0.072620 -0.238715 -0.250159 -0.216542 -0.841908 0.361071 0.287079 0.231802 0.199580 0.278562 0.235869 0.191694 0.279885 0.310005 0.327985 0.279113 0.215042 0.220513 0.251114 0.275616 0.255852 0.346708 0.231246 0.223779 0.175083 0.231960 0.233276 0.225776 0.394655 0.256352 0.259943 0.246094 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O N N N C C C C C C C C C C C C C C C C C C C 0.171147 -0.284640 -0.306740 -0.042245 -0.207266 -0.277491 -0.061417 -0.045997 0.008693 0.199863 0.187405 0.074285 0.012683 0.005873 0.167368 0.174491 0.159828 -0.136245 -0.182580 0.528162 0.163784 -0.132668 -0.184833 0.102463 -0.006755 -0.016883 0.009234 -0.079519 0.00000 2.97131823e+00 -4.49366854e-01 1.75879360e+00 2.86589489e+02 -2.00432392e+01 2.52530315e+02 -5.29396902e+00 -1.45784182e+01 2.14732295e+02 -11.3354 -6.9033 -4.3110 0.0016 0.0018 0.0020 4.3764 7.9272 16.1062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.8232 2.6075 15.9949 23.4402 28.6300 34.9022 41.6759 47.4097 48.4196 50.0550 62.2985 79.4872 80.1382 110.0018 115.8303 119.9874 129.0456 135.7697 150.5461 172.2373 197.0009 206.2735 216.4143 221.6181 236.2162 252.5628 257.8801 269.5597 288.6754 303.4113 313.5415 325.4181 340.3998 350.5299 372.0603 401.1733 401.9643 442.0309 476.0016 488.5145 531.7775 536.2829 555.7988 572.7655 594.3569 599.7144 614.9234 617.6426 643.7670 649.6676 688.9720 691.0617 703.8490 705.5443 710.5874 733.7654 754.6426 757.0398 781.6678 789.7337 810.4289 814.8530 852.9454 862.5594 873.4223 879.2266 903.7338 923.5901 929.1102 930.8290 955.2289 963.1630 974.5240 976.1961 989.4686 990.8183 996.8652 998.3658 1013.0056 1018.4554 1026.9040 1069.7234 1074.0783 1080.8931 1085.1568 1097.0295 1159.9218 1164.7106 1169.4203 1173.6441 1183.8204 1189.8164 1204.1312 1205.2419 1217.7594 1219.8528 1238.2816 1256.7272 1262.6981 1277.9909 1284.0005 1297.0342 1311.9245 1319.9013 1328.4714 1336.9246 1339.4065 1352.4367 1360.4785 1378.8757 1384.5526 1401.8709 1436.5161 1441.5085 1446.7213 1449.0233 1453.6642 1462.5540 1463.8280 1468.8024 1471.4830 1479.6906 1483.8416 1486.8658 1493.3917 1515.4025 1593.0111 1594.3683 1607.4716 1614.6857 1629.2958 1673.7708 2937.6784 2986.6806 2988.9430 2992.3206 2995.7891 2998.7727 3001.7081 3009.0939 3047.8187 3063.4876 3066.9906 3083.9953 3089.8744 3091.9185 3107.9292 3110.8856 3112.4394 3114.4667 3119.7769 3124.3559 3133.0508 3146.9455 3164.1662 3394.7517 3444.6008 3525.4804 3561.3768 5.1026 3.4056 4.6417 6.0495 5.2826 9.0918 7.8726 7.3584 5.1179 5.9679 4.3618 4.8644 2.7600 5.0561 2.4083 5.6709 3.0595 2.6595 2.6016 4.3527 2.0151 4.5394 3.8692 1.7072 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