Gaussian 09 GINC-KIMIK2024 CBGUSER 000247269 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2642.inp" -scrdir="/scratch/" chk=000247269.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 21 27 22 28 9 13 10 14 8 9 29 30 10 31 32 33 34 35 36 13 15 17 14 16 18 37 38 19 39 20 40 23 41 24 42 21 22 23 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.3775 1.4481 1.3775 1.4481 1.3746 1.4492 1.3746 1.4492 1.4757 1.294 1.4757 1.294 1.532 1.5395 1.108 1.1092 1.5395 1.108 1.1092 1.1116 1.1166 1.1116 1.1166 1.4813 1.4183 1.3927 1.4813 1.4183 1.3927 1.1036 1.1036 1.3849 1.0859 1.3849 1.0859 1.4076 1.0932 1.4076 1.0932 1.4365 1.4365 1.3878 1.3878 1.0861 1.0861 1.0934 1.0934 1.0984 1.0934 1.0934 1.0984 1.0934 1.0935 1.0982 1.0935 1.0934 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 19 20 21 22 9 10 8 8 8 9 9 29 7 7 7 10 10 31 5 5 5 7 7 33 6 6 6 8 8 35 13 13 15 14 14 16 5 5 11 6 6 12 11 11 19 12 12 20 11 11 23 12 12 24 1 1 15 2 2 16 3 3 19 4 4 20 17 17 21 18 18 22 1 1 1 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 13 14 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 15 17 17 16 18 18 11 37 37 12 38 38 19 39 39 20 40 40 23 41 41 24 42 42 15 21 21 16 22 22 19 23 23 20 24 24 21 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 117.0904 117.0903 117.037 117.0371 119.896 119.896 112.2672 109.8859 110.1612 108.7592 109.3915 106.182 112.2676 109.8852 110.1614 108.7587 109.3913 106.183 110.4784 114.3134 105.8417 110.2629 109.3078 106.3697 110.4788 114.3138 105.8414 110.2623 109.3074 106.3702 118.0195 121.9353 120.0452 118.0195 121.9353 120.0452 120.1687 125.5103 114.3208 120.1687 125.5102 114.3208 119.4972 119.611 120.8918 119.4972 119.611 120.8917 120.8399 119.8596 119.3005 120.84 119.8596 119.3004 126.8511 112.9514 120.1975 126.8511 112.9514 120.1975 113.1517 126.9713 119.877 113.1517 126.9714 119.877 119.5432 119.153 121.3038 119.5432 119.153 121.3038 110.4952 110.4893 101.4133 112.0877 110.936 110.9396 110.4888 110.4958 101.4133 112.0877 110.9395 110.936 110.4461 110.4497 101.4282 112.0425 111.0028 110.9972 110.4497 110.4463 101.4283 112.0424 110.9972 111.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 13 13 13 9 9 14 14 14 10 10 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 1 1 15 15 2 2 16 16 3 3 19 19 4 4 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 25 25 25 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 15 21 45 46 47 16 22 48 49 50 19 23 51 52 53 20 24 54 55 56 7 33 34 11 37 8 35 36 12 38 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 5 37 5 37 19 39 19 39 23 41 23 41 6 38 6 38 20 40 20 40 24 42 24 42 1 21 1 21 2 22 2 22 21 43 21 43 22 44 22 44 3 23 3 23 4 24 4 24 17 43 17 43 18 44 18 44 -0.3009 179.727 -62.1834 62.4429 -179.8694 0.3122 -179.7171 -62.4506 62.1757 179.862 -179.8027 0.216 -62.3448 62.1605 179.9054 179.8057 -0.2127 -62.1622 62.3431 -179.9071 -101.2041 23.8533 140.5762 179.8022 -0.3965 101.209 -23.8484 -140.5719 -179.8028 0.3959 -179.9999 -58.826 57.8232 58.8253 179.9992 -63.3516 -57.8231 63.3508 -180.0 77.7921 -49.5351 -166.1295 -160.3883 72.2844 -44.3099 -44.8209 -172.1481 71.2576 -77.7794 49.5482 166.1425 160.4019 -72.2705 44.3239 44.8338 172.1614 -71.2442 -179.8742 0.3033 0.111 -179.7115 179.9696 -0.0699 -0.0159 179.9446 -179.981 0.0451 0.0039 -179.97 179.8667 -0.3108 -0.1185 179.704 -179.9697 0.0691 0.0158 -179.9454 179.9813 -0.0448 -0.0036 179.9703 -179.9549 0.0154 0.0851 -179.9446 179.9533 -0.0155 -0.0861 179.9451 0.0087 -179.9665 179.9827 0.0075 -0.0087 179.9664 -179.9828 -0.0077 -0.0115 179.9713 -179.9857 -0.0029 0.0134 -179.9696 179.9863 0.0033 179.971 -0.0543 -0.0092 179.9655 -179.9716 0.0539 0.0089 -179.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 16424 LenP2D= 49484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.24D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00272 0.00343 0.00391 0.00690 0.00986 0.01013 0.01032 0.01040 0.01055 0.01055 0.01700 0.01723 0.01761 0.01836 0.01837 0.01945 0.01949 0.01952 0.01986 0.01989 0.01990 0.01994 0.02028 0.02045 0.02045 0.02073 0.02075 0.02094 0.02099 0.02156 0.02157 0.02166 0.02167 0.03093 0.03285 0.03494 0.03558 0.04469 0.04771 0.04802 0.04810 0.05195 0.05851 0.05900 0.08012 0.08297 0.09903 0.09904 0.09912 0.09915 0.10532 0.10607 0.10608 0.10617 0.10632 0.11141 0.12175 0.12183 0.13756 0.13803 0.14490 0.15802 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16016 0.16039 0.17044 0.21729 0.21947 0.21995 0.22000 0.22032 0.22371 0.22405 0.22560 0.23275 0.23484 0.23668 0.24600 0.24600 0.24944 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25030 0.26216 0.27063 0.27345 0.28566 0.29217 0.31886 0.31912 0.32272 0.32428 0.32685 0.32688 0.32810 0.32878 0.33081 0.33288 0.33821 0.33863 0.33868 0.33883 0.33885 0.34413 0.34414 0.34417 0.34420 0.34420 0.34424 0.34426 0.34428 0.34448 0.34463 0.34677 0.35062 0.35134 0.35264 0.35277 0.35291 0.35390 0.38209 0.38345 0.38399 0.38493 0.38688 0.39066 0.40700 0.40733 0.42182 0.43081 0.45684 0.45713 0.46425 0.46589 0.47764 0.48045 0.49567 0.49712 0.50099 0.50501 0.68754 0.68876 RFO step: Lambda=-3.66976344D-08. 1 2 0.00064174 0.00000037 0.00000021 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 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.64626 2.76586 2.64626 2.76586 2.63930 2.76880 2.63930 2.76880 2.78871 2.46866 2.78871 2.46866 2.91287 2.92449 2.09208 2.09436 2.92449 2.09208 2.09436 2.11301 2.09424 2.11301 2.09424 2.78902 2.69123 2.67379 2.78902 2.69123 2.67379 2.10930 2.10930 2.66186 2.07031 2.66186 2.07031 2.66296 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-3.14020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.002902 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.115726e-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 R56 R57 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 22 23 24 25 25 25 26 26 26 27 27 27 28 28 28 19 25 20 26 21 27 22 28 9 13 10 14 8 9 29 30 10 31 32 33 34 35 36 13 15 17 14 16 18 37 38 19 39 20 40 23 41 24 42 21 22 23 24 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4003 1.4636 1.4003 1.4636 1.3967 1.4652 1.3967 1.4652 1.4757 1.3064 1.4757 1.3064 1.5414 1.5476 1.1071 1.1083 1.5476 1.1071 1.1083 1.1182 1.1082 1.1182 1.1082 1.4759 1.4241 1.4149 1.4759 1.4241 1.4149 1.1162 1.1162 1.4086 1.0956 1.4086 1.0956 1.4092 1.0941 1.4092 1.0941 1.4338 1.4338 1.4159 1.4159 1.0941 1.0941 1.108 1.108 1.0998 1.108 1.108 1.0998 1.1075 1.1075 1.0996 1.1075 1.1075 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 19 20 21 22 9 10 8 8 8 9 9 29 7 7 7 10 10 31 5 5 5 7 7 33 6 6 6 8 8 35 13 13 15 14 14 16 5 5 11 6 6 12 11 11 19 12 12 20 11 11 23 12 12 24 1 1 15 2 2 16 3 3 19 4 4 20 17 17 21 18 18 22 1 1 1 45 45 46 2 2 2 48 48 49 3 3 3 51 51 52 4 4 4 54 54 55 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 13 14 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 15 17 17 16 18 18 11 37 37 12 38 38 19 39 39 20 40 40 23 41 41 24 42 42 15 21 21 16 22 22 19 23 23 20 24 24 21 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 117.057 117.057 117.2909 117.2909 118.7938 118.7937 112.8339 109.6358 109.7382 108.5415 108.4712 107.4668 112.8339 109.6358 109.7382 108.5414 108.4713 107.4668 110.8056 112.7477 107.5174 109.3135 108.4607 107.8515 110.8057 112.7477 107.5173 109.3135 108.4607 107.8515 119.1738 121.7164 119.1097 119.1738 121.7165 119.1097 123.0039 121.5223 115.4738 123.004 121.5223 115.4737 121.0356 118.883 120.0814 121.0356 118.883 120.0814 120.358 118.3648 121.2772 120.358 118.3648 121.2772 124.9621 115.6152 119.4227 124.9621 115.6152 119.4227 115.7422 124.8931 119.3648 115.7422 124.893 119.3648 120.7092 119.3586 119.9323 120.7092 119.3586 119.9323 111.4204 111.4136 104.9835 109.5263 109.7006 109.701 111.4136 111.4204 104.9835 109.5263 109.701 109.7006 111.3369 111.3489 104.8853 109.617 109.7808 109.7735 111.3489 111.3369 104.8853 109.617 109.7735 109.7808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 19 19 19 26 26 20 20 20 27 27 21 21 21 28 28 22 22 22 13 13 13 9 9 14 14 14 10 10 9 9 9 29 29 29 30 30 30 8 8 8 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 15 15 17 17 13 13 17 17 13 13 15 15 16 16 18 18 14 14 18 18 14 14 16 16 11 11 39 39 12 12 40 40 11 11 41 41 12 12 42 42 1 1 15 15 2 2 16 16 3 3 19 19 4 4 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 25 25 25 20 20 26 26 26 21 21 27 27 27 22 22 28 28 28 9 9 9 13 13 10 10 10 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 15 21 45 46 47 16 22 48 49 50 19 23 51 52 53 20 24 54 55 56 7 33 34 11 37 8 35 36 12 38 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 6 35 36 6 35 36 6 35 36 5 37 5 37 19 39 19 39 23 41 23 41 6 38 6 38 20 40 20 40 24 42 24 42 1 21 1 21 2 22 2 22 21 43 21 43 22 44 22 44 3 23 3 23 4 24 4 24 17 43 17 43 18 44 18 -0.0047 179.9992 -61.2071 61.4434 -179.8834 0.0051 -179.9988 -61.4436 61.2068 179.8832 180.0185 0.006 -61.3062 61.3553 -179.9767 -180.0185 -0.0059 -61.3554 61.306 179.9766 -121.6495 1.2365 119.9815 179.8464 -0.0722 121.65 -1.236 -119.981 -179.8464 0.0723 -179.9993 -58.8975 58.916 58.8987 -179.9994 -62.186 -58.9147 62.1871 -179.9994 66.574 -58.2796 -175.6311 -171.704 63.4424 -53.9091 -55.2284 179.9181 62.5665 -66.5734 58.2802 175.6317 171.7047 -63.4418 53.9097 55.229 -179.9174 -62.5659 -179.2783 0.6448 0.6683 -179.4086 179.8868 -0.0857 -0.0612 179.9662 -179.8818 0.1876 0.0648 -179.8658 179.2785 -0.6448 -0.6682 179.4086 -179.8869 0.0857 0.0612 -179.9663 179.8818 -0.1876 -0.0648 179.8658 -179.9908 0.0052 -0.0186 179.9774 179.9908 -0.0052 0.0186 -179.9774 -0.0127 -179.976 179.9158 -0.0475 0.0127 179.976 -179.9158 0.0475 0.0318 -179.9564 -179.9646 0.0473 -0.0317 179.9564 179.9646 -0.0473 179.9692 -0.0677 -0.0438 179.9193 -179.9692 0.0677 0.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5093477 0.0356557 0.0343294 -13.97995 -9.95760 -9.95760 -9.95595 -9.95595 -9.94513 -9.94513 -9.94419 -9.94419 -9.92786 -9.92786 -9.91198 -9.91198 -9.90114 -9.90114 -9.89975 -9.89975 -9.89917 -9.89917 -9.89091 -9.89091 -9.88690 -9.88680 -0.98809 -0.98809 -0.96774 -0.96774 -0.83580 -0.83387 -0.77708 -0.77658 -0.71747 -0.70291 -0.69410 -0.68490 -0.68405 -0.65923 -0.64531 -0.64265 -0.63205 -0.62018 -0.58568 -0.56006 -0.54860 -0.54573 -0.53983 -0.51584 -0.49814 -0.49803 -0.47849 -0.47721 -0.45200 -0.45168 -0.44880 -0.44332 -0.42378 -0.42376 -0.41971 -0.41575 -0.41384 -0.41384 -0.40771 -0.40478 -0.40399 -0.40148 -0.39697 -0.38321 -0.38244 -0.37474 -0.36146 -0.35979 -0.35173 -0.35125 -0.34957 -0.33949 -0.33481 -0.32653 -0.31948 -0.31931 -0.31109 -0.30001 -0.29335 -0.28708 -0.28557 -0.28512 -0.27844 -0.27842 -0.27588 -0.26623 -0.26528 -0.24704 -0.24377 -0.20838 -0.20807 -0.18914 -0.18894 -0.17123 -0.17101 -0.06219 -0.05874 -0.02082 -0.02079 0.02241 0.02580 0.03849 0.03854 0.06977 0.06977 0.09075 0.09279 0.09386 0.09501 0.09533 0.09857 0.10507 0.11184 0.11256 0.11721 0.12549 0.12639 0.12929 0.13186 0.14526 0.14647 0.15246 0.15338 0.15394 0.15999 0.16789 0.17299 0.17628 0.17925 0.17925 0.18037 0.18039 0.18089 0.18123 0.18326 0.18522 0.19870 0.19931 0.20323 0.20909 0.21198 0.21708 0.22511 0.22521 0.23424 0.23427 0.23610 0.23915 0.24000 0.24228 0.25329 0.25462 0.27199 0.27611 0.27739 0.27811 0.28194 0.28682 0.29275 0.29456 0.29858 0.30059 0.30535 0.30672 0.31037 0.31250 0.31328 0.31578 0.32490 0.32731 0.32803 0.33551 0.33700 0.34123 0.35258 0.35451 0.36911 0.37585 0.37825 0.38301 0.38888 0.39527 0.39789 0.40219 0.40557 0.40656 0.40875 0.40996 0.41204 0.41983 0.42362 0.43071 0.43549 0.43696 0.44018 0.44021 0.45062 0.45289 0.45394 0.46302 0.47171 0.47978 0.48978 0.49366 0.50382 0.51238 0.51329 0.51499 0.52415 0.54353 0.55542 0.55727 0.58383 0.58748 0.60259 0.60271 0.61907 0.62076 0.62823 0.64068 0.65283 0.65883 0.66829 0.67615 0.67784 0.69605 0.71141 0.71843 0.73390 0.74030 0.74464 0.74821 0.74948 0.76109 0.77399 0.77801 0.84796 0.85002 0.85234 0.85366 0.86791 0.87376 0.87395 0.88052 0.88288 0.89373 0.90509 0.91945 0.92074 0.93133 0.95746 0.95911 0.97284 0.98667 1.00740 1.01782 1.02766 1.03033 1.04320 1.04609 1.06235 1.06249 1.06381 1.06540 1.06631 1.06689 1.08764 1.08846 1.09158 1.09200 1.10246 1.11292 1.12346 1.12754 1.14040 1.14047 1.15190 1.15302 1.18423 1.18769 1.21915 1.22975 1.24162 1.26661 1.26704 1.27465 1.33647 1.34675 1.37387 1.41205 1.42502 1.42516 1.49724 1.49787 1.52982 1.53398 1.78466 1.78534 1.81930 1.81987 22.28611 22.28766 22.50105 22.52211 22.52212 22.52540 22.52547 22.54437 22.54468 22.59017 22.59524 22.59538 22.63028 22.63314 22.66919 22.67424 22.68899 22.69167 22.74451 22.74453 22.81271 22.81315 31.55233 31.55340 41.55983 41.55988 41.58079 41.58085 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 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-0.23035 -0.23504 -0.32126 -0.26183 -0.13945 0.25231 -0.31927 -0.26850 0.14055 0.06008 0.23846 -0.29030 -0.18843 -0.33486 -0.15406 0.75681 0.72818 -0.35324 0.52228 0.31787 0.62123 0.00847 0.00568 -0.08177 -0.01317 0.47606 -0.18044 -0.55522 0.06229 -0.53398 -0.47798 -0.27213 0.24996 0.11471 -0.21466 0.01046 -0.00796 -0.00674 0.00267 -0.09717 0.10280 0.03344 0.03436 -0.22342 -0.03119 -0.48763 -0.39083 0.02807 0.36409 0.01107 0.04738 0.12842 -0.07303 -0.04815 -0.24702 0.34660 0.50421 -0.26548 -0.11108 -0.23871 -0.48668 0.08427 0.64350 0.68601 -0.29372 0.13799 -0.04686 -0.00084 -0.03693 -0.40610 -0.04620 0.00281 0.41446 0.64023 -0.19844 -0.10995 0.26723 0.53825 -0.38239 0.34001 0.02401 -0.19275 0.40414 0.23177 0.11098 0.16223 -0.13761 -0.12915 -0.15448 -0.01720 -0.02716 -0.17990 -0.30671 -0.38310 0.22547 0.36740 -0.20427 -0.54287 0.16445 -0.46806 0.37410 0.30984 0.35599 0.17677 -0.03831 0.43330 0.01072 -0.35209 -0.27370 -0.20497 -0.06677 0.23721 -0.06256 -0.07204 0.08981 -0.21578 0.09372 -0.17305 0.10637 -0.34764 -0.34520 -0.21897 -0.09737 -0.18946 -0.03579 -0.01297 0.07382 0.16942 -0.03614 -0.94218 0.69686 0.28959 0.72934 -0.06329 0.02219 -0.04774 0.16561 -0.23327 0.27919 0.30055 0.41767 0.44231 0.28135 0.22765 -0.26985 0.05396 -0.08707 -0.03412 0.00961 0.29325 0.26080 0.00512 -0.03214 0.15428 0.00424 0.22871 0.15035 0.08073 -0.17389 -0.14793 0.70336 0.98371 1.34729 0.67623 -0.32194 0.05783 -0.17501 0.38971 0.40596 -1.05064 1.07653 0.68663 -0.77489 0.14331 0.35751 -0.16094 -0.55716 -0.52372 0.13565 0.02578 -0.05591 0.03489 -0.07924 -0.32351 0.35115 -0.18887 0.18681 0.21928 -0.19981 -0.10130 -0.10068 0.13798 -0.13837 0.01606 -0.01442 0.00233 -0.07059 -0.07065 -0.03597 0.03659 -0.04846 0.04795 0.00541 0.00474 -0.00578 -0.01303 -0.01219 0.00014 0.00274 0.00432 -0.00316 0.03670 0.03620 -0.03859 0.03979 0.01107 -0.00966 0.00192 -0.00186 0.00567 -0.00557 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 56 H 1S 2S 1 0.0000 0.0003 0.0004 0.0005 -149.7190 -136.1360 -169.8633 -7.0096 -3.2624 -8.3724 2.1871 15.7701 -17.9572 -7.0096 -3.2624 -8.3724 -0.3719 -1.2549 1.4840 -0.1821 -0.5108 0.4394 -0.1574 -0.4815 0.3346 0.0270 -33464.4422 -1844.0840 -1109.1728 -1121.0958 231.8008 619.2098 246.6601 -282.5381 295.4019 -4387.1536 -6083.0758 -492.9837 -474.5934 -113.5989 294.8104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4902444 0.0342636 0.0330048 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= 288 290 293 295 296 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 25200 NPrTT= 127932 LenC2= 16247 LenP2D= 48765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.55D-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= 291 293 296 296 296 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.37701407118 -1263.47960870886 -0.102594637680 -1263.67798475393 -0.198376045069 -1262.90921249571 0.768772258220 -1263.68896606906 -0.779753573350 -1263.78017589932 -0.091209830260 -1263.78052822746 -0.000352328136 -1263.78073355704 -0.000205329578 -1263.78074414562 -0.000010588581 -1263.78087990403 -0.000135758415 -1263.78088335033 -0.000003446295 -1263.78088180085 0.000001549475 -1263.78088422856 -0.000002427711 -1263.78088429253 -0.000000063962 -1263.78088429326 -0.000000000737 -1263.78088429340 -0.000000000140 -1263.78088429345 -0.000000000051 -1263.78088429 17 1.258730934773e+03 -7.533808482652e+03 2.718473872396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. 2.98765071e-06 9.95068478e-05 1.64255458e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006009540 -0.000670490 0.002188067 0.006009875 0.000672360 -0.002186473 -0.005430586 -0.001266018 0.002251967 0.005430307 0.001267166 -0.002252892 0.012920351 0.001204359 -0.004599654 -0.012921034 -0.001207553 0.004600397 0.005205131 0.001023863 -0.002662119 -0.005203499 -0.001023659 0.002662734 -0.000692151 0.007112547 -0.014787033 0.000692787 -0.007114238 0.014786668 0.012595864 -0.013942901 0.002604416 -0.012597864 0.013941967 -0.002601549 -0.017671947 0.006683548 0.002350561 0.017672325 -0.006680186 -0.002352565 0.005327213 -0.000802703 -0.001360618 -0.005326411 0.000801853 0.001362576 -0.000480287 0.015502143 -0.006276176 0.000482693 -0.015503398 0.006274721 -0.009154789 0.013128676 -0.002581925 0.009157376 -0.013128612 0.002578052 -0.000679843 -0.017068866 0.007640131 0.000675603 0.017070307 -0.007638867 0.008402682 0.006768432 -0.005623266 -0.008401158 -0.006769927 0.005622780 -0.013946742 0.003956723 0.002879189 0.013946153 -0.003955585 -0.002884881 -0.010157801 -0.007512343 0.006469198 0.010155786 0.007514169 -0.006468007 -0.000064129 -0.001491347 0.000116401 -0.001821892 -0.001058757 -0.000520880 0.000064959 0.001489472 -0.000115369 0.001821208 0.001058456 0.000519877 -0.001158781 -0.002709186 0.003983307 0.000335126 -0.001365704 0.005338511 0.001158999 0.002710640 -0.003982537 -0.000336153 0.001368038 -0.005339722 0.005626346 -0.006478913 -0.000836606 -0.005627207 0.006477072 0.000837241 0.002378513 -0.005818037 0.001693261 -0.002379934 0.005818076 -0.001692493 0.002644011 -0.002222137 0.000078870 -0.002644313 0.002221638 -0.000078479 -0.002178933 0.004895368 -0.001397463 0.002180089 -0.004895298 0.001397098 0.003700408 -0.007814484 -0.004185270 0.006851338 -0.003737241 0.005642480 0.002181608 -0.007805276 0.002569786 -0.006852089 0.003738613 -0.005640898 -0.003701392 0.007812690 0.004188690 -0.002182888 0.007805363 -0.002568217 0.002699799 0.008737842 0.001431049 -0.000283778 0.004697210 -0.007930232 -0.002634775 0.007582750 -0.002381797 0.000285274 -0.004698247 0.007929470 -0.002698637 -0.008737691 -0.001431997 0.002636728 -0.007582543 0.002380488 0.017672325 0.006460134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1263.79745821059 -1263.79747238939 -0.000014178805 -1263.79747209940 0.000000289991 -1263.79747246126 -0.000000361860 -1263.79747247370 -0.000000012442 -1263.79747247731 -0.000000003601 -1263.79747247759 -0.000000000285 -1263.79747247770 -0.000000000107 -1263.79747247763 0.000000000063 -1263.79747248 9 1.257638442468e+03 -7.469302963037e+03 2.686841637058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.390775 57.392068 57.392054 57.411427 57.411553 57.406868 57.406688 57.404644 57.400546 57.405404 57.394870 57.373453 57.390422 57.390520 57.399088 57.398786 57.382906 57.382841 80.067989 80.067888 105.842717 105.842710 105.840449 105.840450 1.257638442468D+03 PT5290S 2018-01-28T14:13:33.000+01:00 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S 1.13230 0.85935 0.94679 0.89274 1.16882 1.03959 1.23662 0.36235 0.19258 0.40360 1.13230 0.85935 0.94679 0.89274 1.16886 1.03953 1.23665 0.36237 0.19252 0.40363 1.13231 0.85934 0.94788 0.88994 1.06573 1.10351 1.27486 0.25562 0.25064 0.44267 1.13231 0.85934 0.94788 0.88994 1.06570 1.10354 1.27487 0.25558 0.25067 0.44268 1.15978 0.83032 0.88333 0.76332 0.92238 1.10946 0.87713 -0.01428 0.28068 0.21566 1.15978 0.83032 0.88333 0.76332 0.92239 1.10949 0.87709 -0.01426 0.28067 0.21566 1.17429 0.81423 0.72717 0.60595 0.89798 0.90332 0.86178 0.15561 0.16744 0.06190 1.17429 0.81423 0.72717 0.60594 0.89798 0.90333 0.86178 0.15559 0.16745 0.06190 1.17434 0.81418 0.73319 0.65976 0.80372 0.91391 0.91673 0.06811 0.19907 0.17880 1.17434 0.81418 0.73319 0.65976 0.80371 0.91393 0.91672 0.06811 0.19910 0.17879 1.17432 0.81390 0.75432 0.42091 0.89573 0.90535 0.82221 -0.11363 -0.24663 0.09609 1.17432 0.81390 0.75432 0.42091 0.89573 0.90536 0.82221 -0.11362 -0.24666 0.09610 1.17446 0.81396 0.77304 0.51799 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0.07447 0.17468 1.17432 0.81427 0.75151 0.68014 0.97729 0.73374 0.94241 0.21657 0.07447 0.17470 1.17432 0.81427 0.75179 0.68079 0.93779 0.75680 0.95868 0.20488 0.08129 0.17978 1.17432 0.81427 0.75179 0.68079 0.93775 0.75681 0.95870 0.20486 0.08130 0.17979 0.51352 0.27069 0.51049 0.27665 0.51352 0.27070 0.51049 0.27665 0.51384 0.31073 0.51128 0.26972 0.51384 0.31073 0.51128 0.26972 0.51799 0.27561 0.51799 0.27561 0.51879 0.23521 0.51879 0.23521 0.51152 0.21612 0.51152 0.21612 0.51888 0.23409 0.51888 0.23409 0.51722 0.26124 0.51728 0.26152 0.51384 0.23997 0.51728 0.26152 0.51722 0.26124 0.51384 0.23997 0.51692 0.25997 0.51685 0.25973 0.51390 0.24020 0.51685 0.25973 0.51692 0.25997 0.51390 0.24020 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 56 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S 1.13234 0.85934 0.94755 0.90203 1.15533 1.01215 1.25904 0.36228 0.18386 0.42959 1.13234 0.85934 0.94755 0.90203 1.15533 1.01214 1.25904 0.36228 0.18386 0.42959 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0.07111 0.18508 1.17435 0.81431 0.74856 0.68791 0.95763 0.72248 0.95535 0.22184 0.07111 0.18508 0.51220 0.27079 0.51164 0.28721 0.51220 0.27079 0.51164 0.28721 0.51248 0.32311 0.51279 0.26425 0.51248 0.32311 0.51279 0.26425 0.51336 0.29054 0.51336 0.29054 0.51474 0.24361 0.51474 0.24361 0.51072 0.21720 0.51072 0.21720 0.51567 0.24222 0.51567 0.24222 0.51168 0.26887 0.51168 0.26882 0.51289 0.23999 0.51168 0.26882 0.51168 0.26886 0.51289 0.23999 0.51151 0.26696 0.51148 0.26673 0.51287 0.23989 0.51148 0.26673 0.51151 0.26696 0.51287 0.23989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243494 -0.243494 -0.232993 -0.232993 -0.055693 -0.055694 -0.359171 -0.359170 -0.441316 -0.441316 0.476580 0.476580 -0.359661 -0.359660 -0.519332 -0.519332 -0.425884 -0.425885 0.220286 0.220286 0.203298 0.203299 -0.320447 -0.320447 -0.537674 -0.537674 -0.538612 -0.538612 0.217014 0.201145 0.217014 0.201145 0.164416 0.222958 0.164417 0.222958 0.196103 0.196103 0.241651 0.241651 0.272085 0.272085 0.242112 0.242112 0.219452 0.219496 0.247115 0.219496 0.219452 0.247115 0.221529 0.221790 0.247246 0.221790 0.221529 0.247246 0.00000 -3.70421517e-06 5.43398399e-06 9.05732006e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -157.5713 -129.5413 -171.1505 -6.9674 -2.1913 -7.2063 -4.8169 23.2130 -18.3961 -6.9674 -2.1913 -7.2063 -0.4449 -1.2098 1.4869 -0.1672 -0.5100 0.4527 -0.1515 -0.4925 0.3294 0.0098 -36396.0744 -2022.1064 -930.0588 -1251.1056 196.9451 390.4272 125.3919 -216.5240 193.8702 -4240.9171 -6403.1474 -510.9709 -472.6157 -122.5718 210.1523 0 -1263.7974725 2.798E-9 1.267E-5 -3.5812585,17.2583196,-13.6770611,-5.1801207,-1.6291605,-5.3577164 C01 [X(C22H28N2O4)] -0.0000037 0.0000054 0.0000091 @ -0.000018926 0.000001315 0.000008334 0.000018964 -0.000001278 -0.000008247 -0.000026358 -0.000016042 -0.000002980 0.000026343 0.000016032 0.000002952 0.000010363 0.000014933 0.000013412 -0.000010395 -0.000014984 -0.000013651 0.000001508 -0.000023051 -0.000033883 -0.000001435 0.000023163 0.000033904 0.000041228 0.000007490 -0.000011543 -0.000041261 -0.000007584 0.000011682 0.000027451 -0.000018384 -0.000006797 -0.000027437 0.000018407 0.000006853 -0.000047621 0.000008203 -0.000002306 0.000047693 -0.000008177 0.000002374 -0.000009531 0.000002579 0.000004174 0.000009530 -0.000002575 -0.000004155 -0.000000113 0.000003201 0.000001852 0.000000101 -0.000003188 -0.000001859 0.000018738 0.000009249 -0.000007284 -0.000018774 -0.000009289 0.000007223 0.000035385 -0.000003258 -0.000005167 -0.000035370 0.000003282 0.000005188 -0.000007753 -0.000010772 0.000000253 0.000007746 0.000010770 -0.000000254 -0.000005342 -0.000018864 0.000006117 0.000005330 0.000018838 -0.000006181 -0.000009905 0.000024128 0.000007340 0.000009930 -0.000024131 -0.000007336 -0.000001773 0.000002104 0.000008259 -0.000008613 0.000001273 -0.000008339 0.000001778 -0.000002105 -0.000008256 0.000008640 -0.000001250 0.000008363 -0.000007054 -0.000006374 0.000004574 -0.000010470 0.000003029 -0.000003970 0.000007034 0.000006350 -0.000004582 0.000010385 -0.000003014 0.000004014 0.000009584 -0.000008875 0.000005318 -0.000009601 0.000008843 -0.000005418 0.000005190 0.000009819 -0.000003647 -0.000005191 -0.000009825 0.000003663 -0.000007917 0.000005111 0.000003178 0.000007914 -0.000005112 -0.000003180 0.000004654 -0.000004395 -0.000000159 -0.000004659 0.000004403 0.000000159 0.000004229 0.000001040 0.000002894 0.000001682 -0.000002930 -0.000005576 0.000003728 0.000005262 -0.000004065 -0.000001685 0.000002942 0.000005581 -0.000004219 -0.000001040 -0.000002887 -0.000003729 -0.000005266 0.000004063 0.000001973 -0.000005191 -0.000006513 0.000000555 -0.000000872 0.000003118 0.000005676 -0.000009312 0.000001685 -0.000000560 0.000000876 -0.000003120 -0.000001967 0.000005190 0.000006511 -0.000005675 0.000009307 -0.000001683 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000247269 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H28N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3376.inp" -scrdir="/scratch/" chk=000247269-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 000247269 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000044 0.048638 0.016652 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.119095e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.0253852877 336 784 336 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C22H28N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2463999999997 AuxInfo=1/0/N:27,28,25,26,7,8,17,18,23,24,9,10,15,16,13,14,11,12,21,22,19,20,5,6,3,4,1,2/E:(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)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.2,24.2/rA:56OOOON2N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s6s8;;;s5s11;s6s12;s11;s12;s11;s12;s1s15;s2s16;s3s19;s4s20;s17s21;s18s22;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s18;s23;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4902444 0.0342636 0.0330048 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= 25200 NPrTT= 127932 LenC2= 16247 LenP2D= 48765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 4.55D-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= 286 287 291 294 295 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1263.41198192652 -1263.49565035217 -0.083668425650 -1263.68356927025 -0.187918918079 -1263.02812092640 0.655448343847 -1263.72686379109 -0.698742864683 -1263.79701333616 -0.070149545071 -1263.79742703993 -0.000413703771 -1263.79751412813 -0.000087088195 -1263.79753805792 -0.000023929789 -1263.79750481576 0.000033242152 -1263.79750793685 -0.000003121092 -1263.79750660931 0.000001327542 -1263.79750826221 -0.000001652894 -1263.79750832806 -0.000000065848 -1263.79750832898 -0.000000000926 -1263.79750832909 -0.000000000105 -1263.79750832908 0.000000000005 -1263.79750833 17 1.257638315424e+03 -7.469302653564e+03 2.686841444524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523196 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= 520000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 1.15D+03 1.65D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 5.44D+02 3.09D+00. 168 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 2.22D+00 1.33D-01. 168 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.38D-03 2.93D-03. 93 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 9.54D-08 3.41D-05. 12 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 2.32D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 3.78D-15 3.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-14 Solved reduced A of dimension 779 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.798 12.008 281.134 -65.637 1.381 167.415 815.682 -6.388 534.441 -163.661 14.432 277.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7116S 2018-01-28T14:43:34.000+01:00 -18.79269 -18.79269 -18.78928 -18.78928 -13.98297 -13.98296 -9.96515 -9.96515 -9.96319 -9.96319 -9.95009 -9.95009 -9.94876 -9.94876 -9.93122 -9.93122 -9.91254 -9.91254 -9.90821 -9.90821 -9.90662 -9.90662 -9.90582 -9.90582 -9.89738 -9.89737 -9.88296 -9.88288 -0.97678 -0.97678 -0.95953 -0.95953 -0.83308 -0.83140 -0.77397 -0.77353 -0.71326 -0.70064 -0.69034 -0.68156 -0.68064 -0.65600 -0.64372 -0.64107 -0.63105 -0.62067 -0.58334 -0.56090 -0.54912 -0.54741 -0.54047 -0.51253 -0.49763 -0.49432 -0.47729 -0.47648 -0.44923 -0.44881 -0.44730 -0.44415 -0.41636 -0.41632 -0.41588 -0.41450 -0.40948 -0.40684 -0.40683 -0.40431 -0.40291 -0.39988 -0.39451 -0.38426 -0.38325 -0.37733 -0.36409 -0.36251 -0.35706 -0.34822 -0.34639 -0.33970 -0.33947 -0.32118 -0.32082 -0.31817 -0.30926 -0.29999 -0.28995 -0.28579 -0.28508 -0.28258 -0.27699 -0.27656 -0.27633 -0.27077 -0.26978 -0.24670 -0.24253 -0.20936 -0.20909 -0.19167 -0.19092 -0.17445 -0.17444 -0.06516 -0.06490 -0.02722 -0.02719 0.01974 0.02025 0.02910 0.02913 0.06180 0.06180 0.08897 0.09031 0.09118 0.09206 0.09889 0.10091 0.10374 0.11012 0.11160 0.11438 0.11786 0.12234 0.12836 0.13134 0.14340 0.14737 0.14823 0.14943 0.15161 0.15878 0.16573 0.16925 0.16929 0.17010 0.17011 0.17025 0.17437 0.17646 0.17729 0.17971 0.18278 0.19467 0.19509 0.19740 0.20284 0.20987 0.21459 0.22448 0.22875 0.22929 0.23305 0.23795 0.23803 0.23954 0.24018 0.25123 0.25147 0.26725 0.26788 0.26853 0.27218 0.27392 0.28041 0.28819 0.29136 0.29395 0.30046 0.30107 0.30221 0.30457 0.30526 0.30971 0.31090 0.32068 0.32493 0.32544 0.32954 0.33415 0.33605 0.35162 0.35322 0.36404 0.37199 0.37733 0.37989 0.38514 0.38553 0.38708 0.39643 0.40224 0.40335 0.40634 0.40801 0.41267 0.41341 0.41743 0.41804 0.42720 0.42746 0.42795 0.43283 0.44393 0.44727 0.45289 0.45356 0.46844 0.46941 0.48681 0.49221 0.49408 0.51240 0.51257 0.51935 0.52591 0.52685 0.53791 0.56799 0.56932 0.58904 0.58947 0.59653 0.60203 0.60990 0.61812 0.62978 0.65172 0.65547 0.65740 0.66346 0.66957 0.67891 0.70307 0.71307 0.72258 0.73385 0.74336 0.74344 0.75008 0.75421 0.77582 0.78316 0.83878 0.84153 0.84945 0.85104 0.86013 0.86014 0.86239 0.87157 0.88232 0.89275 0.89619 0.90578 0.92182 0.92376 0.95683 0.95933 0.96924 0.99119 1.01221 1.01821 1.01906 1.01936 1.04214 1.04442 1.04549 1.04561 1.04897 1.04904 1.05966 1.06249 1.07445 1.07797 1.09079 1.09359 1.09881 1.11434 1.12761 1.13026 1.13618 1.13891 1.14882 1.15486 1.18545 1.19457 1.20456 1.22782 1.24352 1.25879 1.26218 1.28277 1.32308 1.35645 1.35854 1.38851 1.39894 1.40435 1.47763 1.47787 1.52371 1.52822 1.77617 1.77676 1.80182 1.80190 22.28036 22.28295 22.50693 22.51201 22.51206 22.51726 22.51728 22.53795 22.53809 22.58462 22.58466 22.59380 22.62700 22.63380 22.66200 22.67410 22.67995 22.68604 22.73198 22.73205 22.79483 22.79486 31.55147 31.55227 41.55407 41.55412 41.56662 41.56664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243498 -0.243499 -0.232966 -0.232966 -0.055697 -0.055698 -0.359235 -0.359235 -0.441415 -0.441415 0.476663 0.476663 -0.359480 -0.359479 -0.519370 -0.519370 -0.425985 -0.425986 0.220282 0.220283 0.203055 0.203056 -0.320285 -0.320285 -0.537680 -0.537680 -0.538525 -0.538525 0.217045 0.201183 0.217044 0.201183 0.164423 0.222991 0.164423 0.222991 0.196026 0.196026 0.241677 0.241678 0.272095 0.272095 0.242091 0.242091 0.219459 0.219512 0.247113 0.219512 0.219460 0.247113 0.221519 0.221769 0.247231 0.221769 0.221519 0.247231 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.243498 -0.243499 -0.232966 -0.232966 -0.055697 -0.055698 0.058993 0.058993 -0.054001 -0.054001 0.476663 0.476663 -0.163454 -0.163453 -0.277693 -0.277693 -0.153890 -0.153891 0.220282 0.220283 0.203055 0.203056 -0.078194 -0.078194 0.148405 0.148405 0.151994 0.151995 0.00000 2.91138563e-06 5.51512579e-07 -9.56095190e-06 4.86798492e+02 1.20083669e+01 2.81134141e+02 -6.56370660e+01 1.38055521e+00 1.67414745e+02 -4.0751 -0.0011 0.0015 0.0018 1.8938 3.7664 8.3784 9.7018 14.7031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3784 9.7018 14.7031 19.4867 29.8114 61.3850 67.5455 85.7716 91.3535 92.4459 95.9901 109.1856 110.0745 151.1422 155.8051 161.8432 171.0651 176.1429 178.3567 218.5087 223.5106 226.6284 227.9864 245.5175 249.9853 262.3969 278.0959 296.1598 297.0410 302.1698 318.1176 359.9720 367.8536 371.8789 380.9023 400.2612 404.7485 461.3618 463.8122 468.0378 481.1129 493.6508 539.7163 578.4661 580.2234 608.4597 608.8138 622.2596 625.8958 729.8343 730.6059 741.4004 745.6422 745.9737 764.8242 781.9197 820.6580 822.0103 827.7272 859.2257 860.1266 899.7568 905.0816 919.5995 934.0945 953.5387 955.6149 970.6848 979.5681 981.8931 982.2117 985.8796 1000.7957 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