Gaussian 09 GINC-KIMIK2027 CBGUSER 000131433 EM64L-G09RevD.01 16-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 378.23379999999975 0 1 AuxInfo=1/0/N:29,27,28,24,25,22,21,15,17,26,23,14,18,13,11,19,16,12,20,10,7,9,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,16.3,17.3,19.3,21.2,22.2,23.2/rA:52OOOOONN2N2N2NCCCCCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s5s8s9;s5;s21;s22;s23;s23;;s24s26;s25s26;s26;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s22;s22;s24;s25;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20092.inp" -scrdir="/scratch/" chk=000131433.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 12 14 11 36 13 37 15 39 20 21 12 16 17 17 18 16 20 19 20 19 40 41 12 13 30 31 14 32 15 33 34 35 18 38 19 22 42 43 23 44 45 24 25 27 46 28 47 27 28 29 48 49 50 51 52 1.4437 1.4369 1.4266 0.9725 1.4115 0.9721 1.4168 0.9725 1.3777 1.4193 1.4639 1.3669 1.3708 1.3168 1.3723 1.3416 1.3508 1.3548 1.355 1.4055 1.011 1.0109 1.5298 1.5171 1.0948 1.0964 1.5189 1.0964 1.5182 1.0977 1.0934 1.0938 1.3857 1.0815 1.3913 1.5247 1.0969 1.0973 1.5094 1.0978 1.0969 1.3858 1.3859 1.3948 1.0862 1.3948 1.0863 1.3949 1.3948 1.4913 1.0868 1.0868 1.0953 1.0954 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 13 15 20 12 12 16 17 16 19 19 19 40 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 34 6 6 8 6 6 7 7 7 16 9 9 10 5 5 8 5 5 5 22 22 42 21 21 21 23 23 44 22 22 24 23 23 27 23 23 28 27 27 28 24 24 26 25 25 26 26 26 26 50 50 51 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 14 36 37 39 21 16 17 17 18 20 20 40 41 41 12 13 30 13 30 30 6 11 31 11 31 31 11 14 32 14 32 32 13 15 33 15 33 33 14 34 35 34 35 35 8 18 18 7 38 38 16 19 19 10 18 18 8 9 9 22 42 43 42 43 43 23 44 45 44 45 45 24 25 25 27 46 46 28 47 47 28 29 29 26 48 48 26 49 49 50 51 52 51 52 52 108.3565 107.3437 107.74 107.5485 116.4828 126.8899 126.144 106.9651 104.8452 110.4562 117.5006 120.3555 119.223 120.4215 109.2316 111.2285 107.1066 102.8334 114.329 112.1346 109.4558 107.592 107.2343 113.6272 106.4427 112.3009 113.4774 112.1254 108.7972 102.2627 109.2422 110.8089 105.2041 109.7923 107.3782 113.4908 111.4138 109.3174 108.6754 107.7326 108.2101 112.2009 111.3382 108.5442 127.5224 105.246 127.2316 112.2162 122.2671 125.5166 110.7274 132.3943 116.8782 120.1928 119.095 120.7121 115.6093 115.5519 128.8383 109.7667 110.3192 109.6802 107.7392 110.428 108.8816 112.3441 109.6898 109.8227 108.8216 109.7404 106.2318 119.3517 119.3527 121.2956 119.3515 121.1674 119.4809 119.3529 121.2697 119.3773 119.9945 120.003 120.0025 120.0046 119.2939 120.7014 120.0009 119.3204 120.6784 111.0765 111.2301 110.0541 106.9936 108.7326 108.6531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 14 14 14 12 12 12 36 36 36 37 37 37 39 39 39 21 21 20 20 20 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 40 40 41 41 2 2 2 13 13 13 30 30 30 2 2 2 12 12 12 30 30 30 3 3 3 11 11 11 32 32 32 1 1 1 13 13 13 33 33 33 6 6 8 8 7 7 16 16 5 5 5 42 42 42 43 43 43 21 21 44 44 45 45 22 22 25 25 22 22 24 24 23 23 46 46 23 23 47 47 28 28 29 29 27 27 29 29 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 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 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 20 20 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 29 29 6 11 31 13 15 33 12 13 30 11 14 32 14 34 35 8 9 22 42 43 1 11 31 1 11 31 8 18 8 18 7 38 7 38 6 38 16 19 6 18 5 9 10 18 5 8 9 18 9 18 1 6 31 1 6 31 1 6 31 3 14 32 3 14 32 3 14 32 1 15 33 1 15 33 1 15 33 4 34 35 4 34 35 4 34 35 7 19 7 19 9 10 9 10 23 44 45 23 44 45 23 44 45 24 25 24 25 24 25 27 46 27 46 28 47 28 47 26 48 26 48 26 49 26 49 24 48 24 48 25 49 25 49 50 51 52 50 51 52 -128.9754 -5.064 115.9441 26.4343 148.8999 -92.3487 64.6477 177.4704 -59.6774 -177.3123 -62.0626 60.8586 -59.414 62.3778 179.5522 -149.9956 29.7772 -179.4561 -60.8806 59.0489 34.2775 -86.014 149.8641 -146.1413 93.5672 -30.5547 -0.3061 179.687 -179.9525 0.0406 -179.6888 0.1878 -0.039 179.8376 0.0193 -179.8526 0.0076 179.9763 179.9857 -0.006 179.758 0.0212 -179.9292 -0.0043 -179.7537 -0.0167 179.9389 0.0153 -0.0238 -179.9474 100.1094 -138.5521 -17.6647 -18.1059 103.2326 -135.88 -139.9154 -18.5769 102.3105 36.9589 -84.0133 158.5397 153.761 32.7888 -84.6582 -82.9535 156.0743 38.6273 -158.9765 80.9759 -42.9337 -37.0746 -157.1221 78.9682 79.246 -40.8015 -164.7112 62.1171 -56.9077 -178.7924 179.5247 60.4998 -61.3849 -55.4323 -174.4571 63.6582 -0.0307 179.9952 179.9624 -0.0116 -179.9505 -0.026 0.0166 179.9411 -61.728 59.4408 175.837 178.115 -60.7162 55.68 59.3175 -179.5138 -63.1176 -90.0315 90.0002 148.3033 -31.6651 32.4501 -147.5183 -179.9815 0.1736 -0.0138 -179.8586 179.9815 -0.1003 0.0138 179.932 0.0051 -179.8462 179.8527 0.0013 -0.0051 179.7824 -179.9249 -0.1373 0.0032 179.8524 179.9812 -0.1696 -0.0032 -179.7879 -179.9812 0.2341 -147.6891 -28.6281 91.8415 32.2889 151.3499 -88.1805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 299 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20107 LenP2D= 60746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.79D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00159 0.00247 0.00378 0.00495 0.00572 0.00627 0.00868 0.00946 0.01303 0.01366 0.01552 0.01599 0.01629 0.01686 0.01746 0.01972 0.02146 0.02163 0.02182 0.02188 0.02226 0.02238 0.02252 0.02283 0.02311 0.02398 0.02497 0.03059 0.03519 0.03750 0.03816 0.04238 0.04522 0.05003 0.05148 0.05289 0.05418 0.05497 0.05686 0.05789 0.06061 0.06241 0.06301 0.06590 0.06775 0.06927 0.07255 0.07366 0.07827 0.08258 0.08737 0.09617 0.09878 0.11135 0.11578 0.11615 0.13150 0.13799 0.13934 0.14959 0.15019 0.15539 0.15766 0.15922 0.15968 0.15996 0.16021 0.16072 0.16102 0.16120 0.16400 0.16699 0.17240 0.18340 0.18917 0.20262 0.21110 0.21329 0.22063 0.22187 0.22470 0.22705 0.23002 0.23731 0.24123 0.24581 0.24886 0.25075 0.25155 0.25592 0.26786 0.27269 0.28952 0.29404 0.30468 0.31127 0.31712 0.32781 0.33401 0.33591 0.33674 0.33840 0.33955 0.34037 0.34099 0.34169 0.34231 0.34253 0.34369 0.34519 0.34685 0.34839 0.35066 0.35149 0.35348 0.35512 0.35710 0.35815 0.36011 0.37173 0.39430 0.40120 0.41853 0.42869 0.43023 0.43653 0.44067 0.44765 0.44966 0.45280 0.45799 0.45832 0.46351 0.46551 0.46966 0.47867 0.49122 0.49468 0.50998 0.52424 0.52755 0.52885 0.53490 0.53808 0.55973 0.57764 0.59314 0.69201 2.58498 RFO step: Lambda=-4.70605678D-08. 1 2 0.00132304 0.00000046 0.00000017 0.00000001 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 2.78150 2.82781 2.75482 1.89104 2.78849 1.86840 2.77033 1.87456 2.60972 2.81292 2.77671 2.64819 2.67034 2.53342 2.66296 2.57279 2.58204 2.59111 2.58082 2.58395 1.92377 1.92275 2.92510 2.95356 2.09011 2.08559 2.91577 2.08510 2.89166 2.09009 2.09418 2.08653 2.68447 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2.92510 2.95359 2.09012 2.08561 2.91582 2.08511 2.89161 2.09010 2.09416 2.08655 2.68447 2.05650 2.69206 2.91167 2.09029 2.08313 2.87868 2.09130 2.09276 2.67809 2.68194 2.67201 2.07471 2.66706 2.06959 2.67934 2.68307 2.87144 2.07360 2.07391 2.09311 2.08712 2.08695 1.93020 1.85031 1.91849 1.87062 2.07687 2.23540 2.19148 1.85230 1.81380 1.94845 2.06810 2.08595 2.08571 2.11138 1.87626 1.91721 1.92366 1.82976 1.95046 1.96262 1.92832 1.86563 1.89526 2.00306 1.86771 1.90176 1.91855 1.89397 1.96000 1.82413 1.91637 1.94591 1.85865 1.87439 1.87981 1.98612 1.92213 1.93742 1.95111 1.94214 1.84025 1.89833 1.91492 1.91650 2.24140 1.83587 2.20580 1.97886 2.11889 2.18544 1.94386 2.30730 2.03188 2.07825 2.07469 2.13024 1.97517 2.07072 2.23728 1.86886 1.87493 1.90673 1.94466 1.96157 1.90455 1.97921 1.88756 1.86911 1.93483 1.92138 1.86721 2.11448 2.10897 2.05929 2.11051 2.08640 2.08627 2.11401 2.07352 2.09545 2.05916 2.11550 2.10838 2.11319 2.08700 2.08299 2.11009 2.08974 2.08329 1.93843 1.94827 1.94269 1.87353 1.86858 1.88891 -2.06317 0.12737 2.17667 0.16416 2.29795 -1.89738 -2.33151 -0.34996 1.82199 1.76167 -2.53642 -0.37730 -0.96982 1.15660 -3.04965 -2.97451 0.16218 2.54228 -1.65013 0.41367 1.18609 -0.92452 -3.03680 -1.84585 2.32673 0.21445 0.06810 -3.05746 3.11690 -0.00867 3.06478 -0.07765 0.01298 -3.12945 -0.01110 3.13137 0.00515 -3.11701 -3.11132 0.01106 3.11526 -0.02086 3.14053 -0.00005 -3.11967 0.01620 -3.13407 0.00647 -0.01107 3.12947 1.67761 -2.46089 -0.36740 -0.36200 1.78268 -2.40701 -2.49263 -0.34795 1.74554 0.47115 -1.55835 2.63570 2.48244 0.45294 -1.63619 -1.67806 2.57563 0.48649 -2.42848 1.79314 -0.39503 -0.38199 -2.44356 1.65146 1.68717 -0.37439 -2.56256 1.05421 -1.09722 3.08933 3.10671 0.95527 -1.14136 -0.99646 3.13529 1.03866 0.00243 3.12794 -3.12357 0.00195 3.11356 -0.02698 -0.00782 3.13482 -1.21975 0.93355 2.94042 3.01796 -1.11192 0.89494 0.87411 3.02741 -1.24891 -1.80092 1.30779 2.35512 -0.81935 0.29260 -2.88187 3.10464 -0.03513 -0.00498 3.13844 -3.09505 0.02505 0.01468 3.13477 -0.00261 3.13968 3.13716 -0.00374 -0.01699 3.11279 -3.13681 -0.00703 0.00071 -3.14158 3.12427 -0.01802 0.00895 -3.12087 -3.11469 0.03867 -1.63619 0.45402 2.56675 1.48687 -2.70611 -0.59338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.006089 0.001323 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.972885e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 12 14 11 36 13 37 15 39 20 21 12 16 17 17 18 16 20 19 20 19 40 41 12 13 30 31 14 32 15 33 34 35 18 38 19 22 42 43 23 44 45 24 25 27 46 28 47 27 28 29 48 49 50 51 52 1.4719 1.4964 1.4578 1.0007 1.4756 0.9887 1.466 0.992 1.381 1.4885 1.4694 1.4014 1.4131 1.3406 1.4092 1.3615 1.3664 1.3712 1.3657 1.3674 1.018 1.0175 1.5479 1.563 1.106 1.1036 1.543 1.1034 1.5302 1.106 1.1082 1.1041 1.4206 1.0883 1.4246 1.5408 1.1061 1.1023 1.5233 1.1067 1.1074 1.4172 1.4192 1.414 1.0979 1.4113 1.0952 1.4179 1.4198 1.5195 1.0973 1.0975 1.1076 1.1045 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 13 15 20 12 12 16 17 16 19 19 19 40 2 2 2 12 12 13 1 1 1 6 6 11 3 3 3 11 11 14 1 1 1 13 13 15 4 4 4 14 14 34 6 6 8 6 6 7 7 7 16 9 9 10 5 5 8 5 5 5 22 22 42 21 21 21 23 23 44 22 22 24 23 23 27 23 23 28 27 27 28 24 24 26 25 25 26 26 26 26 50 50 51 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 11 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 14 36 37 39 21 16 17 17 18 20 20 40 41 41 12 13 30 13 30 30 6 11 31 11 31 31 11 14 32 14 32 32 13 15 33 15 33 33 14 34 35 34 35 35 8 18 18 7 38 38 16 19 19 10 18 18 8 9 9 22 42 43 42 43 43 23 44 45 44 45 45 24 25 25 27 46 46 28 47 47 28 29 29 26 48 48 26 49 49 50 51 52 51 52 52 110.5883 106.0172 109.9207 107.1809 118.9982 128.0786 125.5641 106.1279 103.9241 111.6382 118.493 119.5162 119.5022 120.973 107.5019 109.8523 110.2141 104.8393 111.7534 112.4484 110.4829 106.8919 108.587 114.7706 107.0121 108.9645 109.9295 108.5157 112.3004 104.5134 109.7945 111.4948 106.4962 107.3969 107.7079 113.7951 110.1261 111.003 111.7913 111.2754 105.4399 108.7663 109.7159 109.8063 128.4216 105.1894 126.3823 113.3802 121.4017 125.218 111.3736 132.1994 116.4187 119.0746 118.8709 122.0545 113.1651 118.647 128.1872 107.0743 107.428 109.2497 111.4258 112.3886 109.1177 113.3986 108.1492 107.0915 110.8575 110.088 106.9843 121.1513 120.8346 117.9883 120.9235 119.541 119.5354 121.1242 118.8049 120.0594 117.9801 121.2039 120.8077 121.0771 119.577 119.3459 120.9005 119.7332 119.3629 111.058 111.6269 111.3087 107.3446 107.0757 108.2189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 14 14 14 12 12 12 36 36 36 37 37 37 39 39 39 21 21 20 20 20 16 16 16 17 17 17 12 12 17 17 12 12 16 16 18 18 17 17 20 20 16 16 20 20 19 19 40 40 41 41 2 2 2 13 13 13 30 30 30 2 2 2 12 12 12 30 30 30 3 3 3 11 11 11 32 32 32 1 1 1 13 13 13 33 33 33 6 6 8 8 7 7 16 16 5 5 5 42 42 42 43 43 43 21 21 44 44 45 45 22 22 25 25 22 22 24 24 23 23 46 46 23 23 47 47 28 28 29 29 27 27 29 29 27 27 27 28 28 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 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 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 12 12 12 14 14 14 11 11 11 13 13 13 15 15 15 20 20 21 21 21 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 29 29 29 29 29 6 11 31 13 15 33 12 13 30 11 14 32 14 34 35 8 9 22 42 43 1 11 31 1 11 31 8 18 8 18 7 38 7 38 6 38 16 19 6 18 5 9 10 18 5 8 9 18 9 18 1 6 31 1 6 31 1 6 31 3 14 32 3 14 32 3 14 32 1 15 33 1 15 33 1 15 33 4 34 35 4 34 35 4 34 35 7 19 7 19 9 10 9 10 23 44 45 23 44 45 23 44 45 24 25 24 25 24 25 27 46 27 46 28 47 28 47 26 48 26 48 26 49 26 49 24 48 24 48 25 49 25 49 50 51 52 50 51 -118.2073 7.3041 124.7199 9.4006 131.6595 -108.7156 -133.583 -20.0448 104.397 100.9284 -145.334 -21.6224 -55.567 66.2685 -174.7331 -170.4441 9.2672 145.7434 -94.4585 23.7849 67.9571 -52.9719 -174.001 -105.761 133.31 12.2808 3.9033 -175.1843 178.5869 -0.5007 175.6037 -4.447 0.7478 -179.303 -0.6379 179.4152 0.2944 -178.6026 -178.2758 0.6304 178.4808 -1.197 179.9359 -0.0025 -178.7312 0.9312 -179.5714 0.3649 -0.6264 179.3099 96.1202 -140.9993 -21.0468 -20.7463 102.1342 -137.9133 -142.8216 -19.9412 100.0113 26.9945 -89.2873 151.0143 142.2357 25.9539 -93.7445 -96.1432 147.5749 27.8765 -139.1438 102.7325 -22.6324 -21.8847 -140.0085 94.6267 96.6637 -21.46 -146.8249 60.4036 -62.8643 177.009 178.0082 54.7403 -65.3864 -57.0945 179.6376 59.5109 0.1421 179.2298 -178.9699 0.1177 178.4009 -1.5356 -0.4522 179.6114 -69.893 53.4811 168.4672 172.9064 -63.7196 51.2665 50.0759 173.4499 -71.564 -103.2059 74.9101 134.9188 -46.9652 16.7427 -165.1413 177.8875 -2.0113 -0.2805 179.8206 -177.338 1.4279 0.8361 179.602 -0.1516 179.89 179.7473 -0.2112 -0.9711 178.3539 -179.7217 -0.3967 0.0397 -180.0017 179.0013 -1.0402 0.5138 -178.8136 -178.452 2.2205 -93.7426 26.0125 147.0535 85.1896 -155.0553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.15498 -0.12364 -0.75211 -0.85704 -0.59141 -0.02335 0.55204 -0.02093 0.59722 -0.06175 -0.02487 0.45391 0.28751 -0.02875 -0.05304 -0.06480 0.20030 -0.14812 0.65903 -0.48876 0.73517 0.03007 0.15517 0.13210 -0.38438 1.73251 0.38248 -0.08669 0.12107 0.60524 -0.24060 0.16273 0.38812 -0.29505 -0.05997 -0.09364 0.08833 -0.29225 -0.04662 0.30995 0.36182 -0.16857 -0.02195 -0.19897 -0.02681 -0.12595 -0.02623 -0.01189 -0.02565 -0.17941 -0.09525 -0.08188 -0.06257 -0.04002 0.01647 0.03244 -0.06674 0.03719 -0.00776 -0.00030 0.01126 0.01427 0.03395 0.00377 -0.05196 0.00287 0.00248 0.02215 -0.08619 -0.00527 0.04875 0.03585 0.00114 -0.00027 -0.01506 -0.00048 -0.00127 0.00169 -0.00056 0.00227 0.00045 0.00843 0.00010 -0.00176 0.00150 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -2.4987 -3.6422 -0.3362 4.4297 -155.6531 -163.8285 -168.2187 1.9872 5.4266 0.1012 6.9137 -1.2617 -5.6519 1.9872 5.4266 0.1012 -135.2832 -210.1437 -3.5666 22.5623 2.3487 -62.1642 13.5958 -1.5899 1.2152 43.8971 -9996.1704 -5040.2418 -951.4718 -244.7331 -46.0262 467.3943 10.7152 37.3773 -6.4460 -2592.7008 -1879.7124 -1118.1858 -132.4278 165.3544 8.5065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.23379999999975 AuxInfo=1/0/N:29,27,28,24,25,22,21,15,17,26,23,14,18,13,11,19,16,12,20,10,7,9,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,16.3,17.3,19.3,21.2,22.2,23.2/rA:52OOOOONN2N2N2NCCCCCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s5s8s9;s5;s21;s22;s23;s23;;s24s26;s25s26;s26;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s22;s22;s24;s25;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1983242 0.1205631 0.0950342 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= 325 325 325 325 325 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20358 LenP2D= 61473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.16D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 326 326 326 326 326 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1385.40229429712 -1385.45626052320 -0.053966226079 -1385.82875107141 -0.372490548209 -1385.84309607997 -0.014345008567 -1385.88748291348 -0.044386833510 -1385.89259101722 -0.005108103737 -1385.89300373270 -0.000412715480 -1385.89305371815 -0.000049985450 -1385.89305957034 -0.000005852185 -1385.89290863363 0.000150936709 -1385.89291709045 -0.000008456826 -1385.89291627074 0.000000819708 -1385.89291726729 -0.000000996545 -1385.89291727625 -0.000000008956 -1385.89291727675 -0.000000000507 -1385.89291727691 -0.000000000158 -1385.89291727691 -0.000000000002 -1385.89291728 17 1.381711330574e+03 -8.979867035890e+03 3.341770011824e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 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. -9.83056010e-01 -1.43296437e+00 -1.32290672e-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 51 52 8 8 8 8 8 7 7 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 -0.002462844 -0.014742885 -0.022175479 0.005281420 0.028437704 -0.000033182 -0.018768133 0.020813702 0.015347132 0.024862803 0.022354017 -0.018092330 -0.012071180 0.031184415 0.005367240 0.006132248 0.030757870 -0.002297438 -0.026925195 -0.029471424 -0.006493459 0.017299578 0.002739458 0.011130135 -0.002751185 -0.012605265 -0.001729468 0.016287848 0.026822146 0.003902932 -0.010470921 -0.005285434 0.013840522 0.003285868 -0.014053261 -0.010785048 0.003086994 -0.002537480 -0.002321102 0.015037891 0.009805737 0.013689028 -0.005961629 -0.012084153 0.004644403 0.016032550 0.015989003 0.006849548 -0.023536216 0.008407777 -0.009786772 -0.005635151 -0.010345352 -0.001639154 -0.008520345 -0.051066769 0.000151297 0.010632682 -0.000297897 0.003549487 0.020850084 -0.030917712 0.004148317 0.002091429 0.009387056 0.003192779 -0.009698404 -0.028236920 0.015528475 0.007021890 -0.000127066 -0.012917184 -0.001991802 0.015497956 0.006094689 0.007951037 0.011422705 -0.005043074 0.002752601 -0.007128350 -0.007182235 -0.005885416 0.002878726 0.007934649 0.006177431 0.006360808 -0.002061940 0.000289897 -0.012857490 0.002998379 -0.009250379 0.003692497 -0.002290207 0.002951547 -0.012307952 -0.003376476 -0.001500616 0.009232281 0.003252479 -0.005447086 -0.009839834 0.009323146 0.001902639 0.008116607 0.002831122 -0.016189949 0.000162589 -0.005132316 0.013481922 0.005597766 0.007147046 -0.004166841 0.001272171 -0.002397503 -0.003712405 -0.009736786 -0.011790859 -0.005746404 0.002189889 -0.002145295 0.004129144 -0.003920958 0.001727301 -0.005132835 -0.005906951 -0.000937742 -0.000293684 -0.001943660 -0.006782351 -0.003573799 -0.001252966 0.005828923 -0.000408296 -0.007157409 -0.002961269 0.000678750 -0.007512727 -0.001141721 -0.003920942 -0.002500408 0.004849131 0.004610199 0.001812376 -0.005214312 0.000408275 0.007030595 0.001022617 -0.000410064 0.006133910 0.002650219 0.004150141 -0.000290225 -0.005083158 -0.002955146 0.006027571 -0.005189923 0.051066769 0.011600176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1385.95487768226 -1385.95484607516 0.000031607104 -1385.95531218328 -0.000466108120 -1385.95531881886 -0.000006635585 -1385.95531557526 0.000003243606 -1385.95532197434 -0.000006399087 -1385.95532226330 -0.000000288956 -1385.95532227048 -0.000000007186 -1385.95532227065 -0.000000000161 -1385.95532227082 -0.000000000174 -1385.95532227090 -0.000000000079 -1385.95532227 11 1.379613380080e+03 -8.966697294996e+03 3.336518530148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 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. (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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57.411828 57.407860 57.399725 57.405732 57.401875 57.405215 57.386925 57.389765 57.382515 57.388480 57.390627 57.396082 57.396390 57.384178 80.071396 80.071596 80.072461 80.069731 80.069792 105.848394 105.849991 105.844255 105.843865 105.844072 1.379613380080D+03 PT70817.600S 2017-07-16T17:28:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13230 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0.86598 0.10844 0.07171 0.11327 1.17436 0.81394 0.74983 0.52931 0.91683 0.86788 0.80772 0.02343 0.11231 0.09448 1.17428 0.81411 0.74244 0.62289 0.86037 0.98661 0.79026 0.08010 0.21742 0.07334 1.17418 0.81396 0.76925 0.20934 0.88920 0.90315 0.85160 -0.00091 0.08956 0.16148 1.17429 0.81416 0.77544 0.42314 0.89386 0.87156 0.85011 0.13956 0.13124 0.20741 1.17406 0.81394 0.75423 0.32992 0.87185 0.93778 0.89721 0.08076 0.06206 0.22147 1.17439 0.81404 0.77731 0.24767 0.88804 0.87997 0.79002 0.06092 0.05136 0.16229 1.17433 0.81421 0.78276 0.26224 0.82600 0.89589 0.81750 0.01802 0.25126 0.17144 1.17433 0.81416 0.74847 0.57908 0.83057 0.82984 0.95873 0.03165 0.09815 0.18824 1.17420 0.81411 0.72170 0.69444 0.87957 0.90414 0.92094 0.11577 0.16640 0.21257 1.17433 0.81396 0.75710 0.34928 0.82670 0.91355 0.87667 0.07166 -0.19475 -0.10355 1.17434 0.81400 0.75098 0.52891 0.82496 0.93682 0.88037 0.18278 0.20963 0.13445 1.17435 0.81398 0.75462 0.51914 0.82259 0.92588 0.88958 0.21505 0.03057 0.23968 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13241 0.85933 0.94498 0.92234 1.08520 1.20106 1.11798 0.29606 0.35358 0.36986 1.13233 0.85946 0.94389 0.91690 1.13894 1.06913 1.23509 0.41633 0.29938 0.43778 1.13234 0.85947 0.94228 0.91730 1.32079 1.13246 0.98593 0.53979 0.41317 0.22645 1.13235 0.85949 0.94600 0.90989 1.21586 1.25755 0.96239 0.46743 0.48090 0.21907 1.13233 0.85936 0.94735 0.88827 1.05839 1.19302 1.18247 0.24290 0.36863 0.37083 1.15922 0.83092 0.82997 0.71182 1.04150 0.99026 1.05456 0.22131 0.10605 0.23675 1.15983 0.83026 0.88761 0.77854 0.91354 1.00617 0.98200 0.14695 0.10990 0.26715 1.15963 0.83037 0.87290 0.75342 0.92112 1.06268 0.98075 0.05544 0.21741 0.21088 1.15959 0.83051 0.87168 0.72063 1.00998 1.03394 0.93077 0.25675 0.17087 0.13799 1.15905 0.83134 0.82025 0.74330 1.07845 0.99065 1.08802 0.32379 0.22704 0.35226 1.17443 0.81406 0.74360 0.56570 0.81383 0.85966 0.88108 0.07175 0.09597 0.11719 1.17450 0.81399 0.75468 0.57147 0.86594 0.74752 0.91026 0.09725 0.03858 0.08797 1.17443 0.81401 0.74273 0.59565 0.90897 0.83614 0.80793 0.13515 0.13457 0.10627 1.17447 0.81393 0.74985 0.54578 0.86648 0.92403 0.75379 0.02339 0.14986 0.05170 1.17438 0.81415 0.74286 0.62932 0.87931 0.94151 0.77789 0.08388 0.18605 0.10587 1.17427 0.81403 0.76661 0.24971 0.84464 0.87870 0.87357 0.04113 0.06601 0.11716 1.17441 0.81416 0.77987 0.42696 0.88532 0.86046 0.82051 0.17213 0.12102 0.16250 1.17416 0.81402 0.74889 0.39324 0.87290 0.91429 0.86879 0.10699 0.07021 0.18472 1.17441 0.81406 0.77920 0.23472 0.85579 0.87316 0.82087 0.13452 0.06284 0.06570 1.17438 0.81427 0.78324 0.25558 0.82495 0.88108 0.81251 0.06294 0.24096 0.11431 1.17446 0.81411 0.75049 0.61462 0.77058 0.81401 0.98615 0.04871 0.09804 0.19165 1.17424 0.81416 0.72210 0.68802 0.87921 0.90385 0.90147 0.13603 0.18411 0.16691 1.17440 0.81401 0.75405 0.40135 0.86027 0.87830 0.84167 -0.04538 -0.10139 -0.03248 1.17440 0.81404 0.75151 0.54822 0.85899 0.89197 0.85817 0.15116 0.22694 0.15424 1.17439 0.81394 0.75295 0.55686 0.86941 0.87854 0.86467 0.19684 0.08697 0.16695 1.17443 0.81403 0.75698 0.40475 0.85270 0.87275 0.84276 -0.04759 -0.08460 -0.00511 1.17440 0.81406 0.75148 0.54415 0.86574 0.88175 0.86229 0.21624 0.09046 0.19039 1.17439 0.81396 0.75041 0.57882 0.85838 0.89912 0.85572 0.09431 0.21929 0.13010 1.17420 0.81432 0.72357 0.72929 0.92422 0.91420 0.89149 0.23634 0.21570 0.18609 0.51585 0.23752 0.51131 0.23849 0.50720 0.18360 0.51143 0.23020 0.51138 0.25118 0.51393 0.27207 0.46726 0.16329 0.48353 0.14960 0.51137 0.21688 0.48319 0.16267 0.48580 0.16544 0.48737 0.18155 0.51560 0.26773 0.50919 0.24280 0.50997 0.26297 0.51126 0.28513 0.51711 0.25786 0.51583 0.24103 0.51683 0.25692 0.51354 0.21731 0.50721 0.25931 0.51069 0.27107 0.50928 0.25749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N 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 -0.282786 -0.449231 -0.469974 -0.450939 -0.243558 -0.182339 -0.081948 -0.064609 -0.122717 -0.614137 -0.137262 -0.062164 -0.255860 -0.053290 -0.335223 0.174154 -0.217345 -0.148216 0.184733 0.035788 -0.262800 -0.570103 0.455208 -0.429639 -0.361520 0.418903 -0.390967 -0.374495 -0.809415 0.246628 0.250203 0.309199 0.258377 0.237443 0.213995 0.369445 0.366874 0.271752 0.354146 0.348756 0.331084 0.216671 0.248007 0.227056 0.203605 0.225033 0.243136 0.226254 0.269145 0.233476 0.218235 0.233235 0.00000 8.66863469e-02 -1.59535675e+00 6.88290286e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2203 -4.0550 1.7495 4.4218 -174.0922 -161.9127 -156.3919 -4.2702 -1.3104 7.6443 -9.9599 2.2196 7.7404 -4.2702 -1.3104 7.6443 36.1526 -193.1938 57.9069 7.5867 -47.9073 -31.2871 -15.0089 6.3675 -0.8248 -14.9981 -9220.2716 -4540.2279 -1831.8218 413.5575 -32.9890 486.8665 106.6142 -59.7600 -73.5253 -2368.7082 -1751.8777 -1007.8774 -156.4127 79.7778 66.3782 0 -1385.9553223 6.003E-9 2.256E-5 -7.4049638,1.6501937,5.7547702,-3.1748055,-0.9742462,5.6833485 C01 [X(C19H23N5O5)] 0.0866863 -1.5953568 0.6882903 @ -0.000008916 -0.000024244 0.000016858 -0.000003364 0.000031772 0.000014776 -0.000022431 0.000004030 -0.000019574 -0.000002071 0.000011958 -0.000004953 0.000017380 -0.000047580 0.000008992 -0.000019008 0.000012411 -0.000021585 0.000004269 -0.000002201 -0.000073543 -0.000027677 0.000002171 -0.000004543 0.000051378 0.000004689 0.000029443 -0.000004565 -0.000006272 -0.000001707 0.000009300 -0.000027646 0.000022546 0.000037842 -0.000025970 -0.000025142 -0.000034523 -0.000020861 -0.000007246 0.000063071 0.000005350 0.000023979 -0.000033986 -0.000015577 -0.000006156 0.000007061 0.000043933 0.000000547 -0.000021204 0.000063931 0.000047121 -0.000016495 -0.000040775 0.000048303 -0.000013778 -0.000017279 0.000004275 0.000026993 0.000025956 -0.000015393 -0.000049093 -0.000012946 0.000016324 -0.000012419 -0.000050415 -0.000020679 -0.000003995 0.000009014 0.000005688 0.000015975 0.000000592 -0.000024253 -0.000031784 -0.000006666 0.000046135 -0.000020731 0.000014020 -0.000023875 0.000008378 -0.000027669 0.000026772 0.000057683 0.000011142 -0.000056981 -0.000078510 0.000000532 -0.000011623 -0.000006183 -0.000009045 0.000001267 -0.000014135 0.000009661 0.000002176 0.000018596 -0.000003044 0.000007618 -0.000000968 0.000016492 -0.000011764 0.000000497 0.000013461 0.000018466 0.000006683 0.000004567 0.000020590 0.000012236 -0.000012761 0.000017110 0.000010210 -0.000009495 0.000018752 -0.000003760 -0.000004581 -0.000003226 -0.000006417 0.000002879 -0.000006356 -0.000002444 0.000005219 -0.000009761 0.000002259 0.000004014 -0.000011223 0.000024799 0.000005097 -0.000010946 0.000004858 0.000005742 -0.000034886 -0.000006660 0.000008951 0.000005993 0.000015350 0.000017663 0.000004134 0.000002676 -0.000008069 -0.000007606 0.000012057 -0.000000218 -0.000011466 -0.000005859 -0.000009443 -0.000001438 -0.000013506 0.000003716 0.000002050 0.000020606 0.000034123 0.000001091 0.000009766 0.000001395 0.000001584 0.000024564 0.000008279 0.000013336 378.23379999999975 AuxInfo=1/0/N:29,27,28,24,25,22,21,15,17,26,23,14,18,13,11,19,16,12,20,10,7,9,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,16.3,17.3,19.3,21.2,22.2,23.2/rA:52OOOOONN2N2N2NCCCCCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s5s8s9;s5;s21;s22;s23;s23;;s24s26;s25s26;s26;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s22;s22;s24;s25;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000131433 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H23N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.23379999999975 0 1 AuxInfo=1/0/N:29,27,28,24,25,22,21,15,17,26,23,14,18,13,11,19,16,12,20,10,7,9,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,16.3,17.3,19.3,21.2,22.2,23.2/rA:52OOOOONN2N2N2NCCCCCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s5s8s9;s5;s21;s22;s23;s23;;s24s26;s25s26;s26;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s22;s22;s24;s25;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16484.inp" -scrdir="/scratch/" chk=000131433-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 000131433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000064 0.066570 0.023955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.310949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2864.6100699514 336 788 336 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H23N5O5 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 0 378.23379999999975 AuxInfo=1/0/N:29,27,28,24,25,22,21,15,17,26,23,14,18,13,11,19,16,12,20,10,7,9,8,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,13.3,16.3,17.3,19.3,21.2,22.2,23.2/rA:52OOOOONN2N2N2NCCCCCC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s2;s1s6s11;s3s11;s1s13;s4s14;s6s8;s6s7;s7s16;s9s10s18;s5s8s9;s5;s21;s22;s23;s23;;s24s26;s25s26;s26;s11;s12;s13;s14;s15;s15;s2;s3;s17;s4;s10;s10;s21;s21;s22;s22;s24;s25;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1983242 0.1205631 0.0950342 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 20358 LenP2D= 61473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.16D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 326 326 326 326 326 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1385.52370621168 -1385.56418555895 -0.040479347268 -1385.88236993383 -0.318184374877 -1385.87042899824 0.011940935590 -1385.94368014611 -0.073251147875 -1385.95450231547 -0.010822169357 -1385.95519505510 -0.000692739630 -1385.95530367506 -0.000108619961 -1385.95531590398 -0.000012228923 -1385.95529527961 0.000020624369 -1385.95530585339 -0.000010573774 -1385.95530485808 0.000000995309 -1385.95530607589 -0.000001217810 -1385.95530609432 -0.000000018435 -1385.95530609524 -0.000000000917 -1385.95530609528 -0.000000000044 -1385.95530609530 -0.000000000020 -1385.95530610 17 1.379613286159e+03 -8.966697404535e+03 3.336518742330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 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= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.44D-14 1.00D-09 XBig12= 4.37D+02 9.29D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.44D-14 1.00D-09 XBig12= 1.73D+02 2.04D+00. 156 vectors produced by pass 2 Test12= 2.44D-14 1.00D-09 XBig12= 6.85D-01 7.15D-02. 156 vectors produced by pass 3 Test12= 2.44D-14 1.00D-09 XBig12= 4.22D-04 1.19D-03. 112 vectors produced by pass 4 Test12= 2.44D-14 1.00D-09 XBig12= 9.50D-08 1.97D-05. 15 vectors produced by pass 5 Test12= 2.44D-14 1.00D-09 XBig12= 8.00D-12 2.75D-07. 3 vectors produced by pass 6 Test12= 2.44D-14 1.00D-09 XBig12= 2.77D-15 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 754 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.738 -20.074 262.488 -17.183 0.917 220.619 478.161 -76.851 484.696 -49.866 -8.972 418.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11501.600S 2017-07-16T18:17:00.000+02:00 -18.79925 -18.79851 -18.78058 -18.76286 -18.75276 -14.07263 -14.03401 -14.01216 -14.00894 -14.00673 -10.02661 -10.00875 -10.00725 -9.98600 -9.97598 -9.97249 -9.97027 -9.95779 -9.95300 -9.94059 -9.93939 -9.90510 -9.90441 -9.90438 -9.89602 -9.89355 -9.89031 -9.88843 -9.88221 -0.99275 -0.98039 -0.96552 -0.94715 -0.92944 -0.91778 -0.90589 -0.86998 -0.83097 -0.80807 -0.77042 -0.72644 -0.71850 -0.70811 -0.69860 -0.67361 -0.66166 -0.63605 -0.62051 -0.61418 -0.59162 -0.57478 -0.56961 -0.54848 -0.54012 -0.53704 -0.53044 -0.50779 -0.50483 -0.49208 -0.48234 -0.47853 -0.46594 -0.44788 -0.44636 -0.44099 -0.44041 -0.43230 -0.42275 -0.41365 -0.40971 -0.40584 -0.40458 -0.39765 -0.39151 -0.37726 -0.37124 -0.36485 -0.36336 -0.35938 -0.35781 -0.34951 -0.34879 -0.34524 -0.33113 -0.32181 -0.32065 -0.30183 -0.30071 -0.29331 -0.29165 -0.29056 -0.28365 -0.28324 -0.27533 -0.27415 -0.26401 -0.25337 -0.24559 -0.23581 -0.23099 -0.22662 -0.21750 -0.21417 -0.20832 -0.20134 -0.19714 -0.06418 -0.04255 -0.02788 -0.02478 -0.01461 -0.00484 0.03824 0.05127 0.05542 0.06201 0.07150 0.07766 0.08828 0.09059 0.09421 0.09511 0.09820 0.10326 0.10505 0.10916 0.11440 0.11766 0.12197 0.12432 0.13229 0.13885 0.14356 0.14640 0.15032 0.15238 0.15253 0.15609 0.16436 0.16456 0.17138 0.17288 0.17825 0.17959 0.18006 0.18355 0.19031 0.19420 0.20101 0.20401 0.21102 0.21822 0.22168 0.22471 0.23392 0.24456 0.24846 0.25209 0.25686 0.26051 0.26421 0.26857 0.26970 0.27619 0.27815 0.28661 0.29276 0.29981 0.30506 0.31086 0.31444 0.31680 0.32631 0.33227 0.33622 0.33786 0.33856 0.34602 0.34835 0.35150 0.35958 0.36187 0.36653 0.37140 0.37634 0.38209 0.38424 0.38455 0.39535 0.39830 0.40078 0.40566 0.40803 0.40987 0.41545 0.42035 0.42772 0.42919 0.43675 0.43919 0.44034 0.45335 0.45794 0.46188 0.46412 0.47459 0.48130 0.48973 0.49367 0.50327 0.50624 0.51195 0.53167 0.53571 0.54587 0.55587 0.56561 0.57328 0.58528 0.59648 0.60721 0.61158 0.61945 0.63016 0.63198 0.64106 0.64480 0.65351 0.65883 0.67962 0.68775 0.69345 0.69853 0.73471 0.73820 0.74576 0.74791 0.76142 0.77071 0.77880 0.78353 0.79485 0.79747 0.80750 0.82329 0.83295 0.83709 0.85098 0.86191 0.87432 0.88455 0.89595 0.89790 0.90608 0.91387 0.91926 0.93631 0.94284 0.94944 0.96508 0.96871 0.97133 0.97956 0.98432 0.99480 0.99849 1.02172 1.02672 1.03961 1.04705 1.05314 1.07163 1.08222 1.08764 1.08803 1.09594 1.11033 1.12501 1.13773 1.14260 1.15136 1.16344 1.17286 1.17575 1.19211 1.20986 1.22302 1.24417 1.25067 1.28190 1.29876 1.31992 1.34990 1.37315 1.38323 1.39469 1.43262 1.45988 1.48165 1.50032 1.51699 1.57279 1.68005 1.68532 1.75561 1.77746 1.80312 22.32555 22.34515 22.40640 22.44113 22.48893 22.51200 22.51899 22.55152 22.56867 22.58371 22.60565 22.62050 22.63673 22.64984 22.66360 22.70015 22.71292 22.71941 22.80995 31.45032 31.49431 31.52627 31.54577 31.57722 41.48864 41.50463 41.53278 41.54495 41.55019 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N 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 -0.282838 -0.449352 -0.470013 -0.450949 -0.243637 -0.182154 -0.081926 -0.064630 -0.122785 -0.614164 -0.136914 -0.062437 -0.255877 -0.052903 -0.335232 0.173651 -0.217273 -0.148360 0.184913 0.036281 -0.262831 -0.569994 0.455310 -0.429599 -0.361566 0.418973 -0.391115 -0.374540 -0.809385 0.246543 0.250272 0.309125 0.258223 0.237433 0.213990 0.369418 0.366861 0.271723 0.354155 0.348748 0.331070 0.216655 0.248018 0.227032 0.203585 0.225075 0.243071 0.226247 0.269155 0.233480 0.218233 0.233238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.282838 -0.079934 -0.103152 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3700 26.4844 30.9866 44.2454 49.0240 52.9230 65.3197 66.5009 76.9047 85.5646 104.4214 109.0265 133.6824 157.9172 181.5868 191.8363 203.9027 217.0241 233.7202 241.0567 251.8337 284.9753 295.5077 304.0769 311.3876 326.2135 331.7524 369.8974 372.0716 400.7789 403.2327 409.6681 418.1715 452.9611 456.4756 509.3758 514.4207 517.5444 534.6682 547.9621 556.5291 564.5833 586.4657 615.4253 637.6730 639.3959 666.4105 672.2643 686.6968 698.0112 705.9133 731.0778 734.0734 761.5381 783.0179 802.7100 805.7486 811.3757 816.7910 823.4866 851.1734 856.1211 873.2895 916.6879 926.1601 948.2049 963.7327 969.2699 980.6871 985.2529 987.1322 1000.2449 1010.3719 1014.4847 1018.3411 1025.9749 1043.7991 1048.6415 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