Gaussian 09 GINC-KIMIK2025 CBGUSER 000100069 EM64L-G09RevD.01 26-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 358.2390999999997 0 1 AuxInfo=1/0/N:21,28,27,26,25,20,23,10,9,12,19,14,13,16,15,11,8,7,24,22,18,17,6,3,5,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1OONCC3CCC3CC3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s7;s8;s11;s12;s3s6;s1s13;s2s14s17;s15;s15;s16;s4s19;s20;s5s22s23;s1;s2;s4;s5;s7;s9;s9;s10;s10;s12;s12;s13;s14;s19;s20;s21;s21;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28806.inp" -scrdir="/scratch/" chk=000100069.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 000100069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 17 25 18 26 16 22 27 24 28 7 9 16 8 12 29 11 13 10 30 31 11 32 33 14 15 34 35 17 36 18 37 19 20 21 18 22 38 23 39 40 41 42 24 24 43 44 45 46 47 48 49 50 51 52 53 54 55 1.3625 1.4262 1.3626 1.4263 1.2337 1.362 1.4264 1.3621 1.4263 1.4826 1.473 1.4025 1.5148 1.5341 1.0993 1.4038 1.4008 1.5255 1.0943 1.0975 1.5003 1.096 1.0965 1.3984 1.5011 1.0983 1.0983 1.395 1.0873 1.3945 1.0872 1.39 1.39 1.5095 1.3938 1.3949 1.087 1.3947 1.0866 1.0944 1.0928 1.093 1.395 1.3949 1.0867 1.0935 1.0946 1.0946 1.0946 1.0934 1.0947 1.0926 1.0935 1.0949 1.0946 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A97 A98 A99 A100 17 18 22 24 7 7 9 6 6 6 8 8 12 7 7 11 6 6 6 10 10 30 9 9 9 11 11 32 8 8 10 7 7 7 15 15 34 8 8 17 11 11 18 12 12 19 3 3 6 1 1 13 2 2 14 15 15 22 15 15 23 16 16 16 40 40 41 4 4 19 20 20 24 5 5 22 1 1 1 44 44 45 2 2 2 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 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 9 16 16 8 12 29 12 29 29 11 13 13 10 30 31 30 31 31 11 32 33 32 33 33 10 14 14 15 34 35 34 35 35 17 36 36 18 37 37 19 20 20 6 21 21 13 18 18 14 17 17 22 38 38 23 39 39 40 41 42 41 42 42 19 24 24 24 43 43 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 116.9981 117.0139 117.0383 117.0274 118.9255 118.4034 122.5134 113.5807 110.4402 105.2386 110.1446 107.6721 109.5642 119.6541 120.8978 119.4113 114.2631 109.5904 106.2776 109.1924 109.9469 107.325 109.8368 109.1279 110.5182 110.8845 108.8163 107.6344 118.2154 120.0791 121.688 111.3383 111.681 110.7155 110.1005 108.1425 104.6026 120.2683 120.373 119.3426 120.0416 120.1273 119.8299 119.6439 119.6566 120.6995 124.1247 119.4327 116.4423 119.4163 120.4822 120.101 119.4324 120.4752 120.0912 119.6522 120.8998 119.4256 119.6554 120.9833 119.3611 109.3105 110.8172 109.9556 107.9313 108.3667 110.3952 119.4709 120.5367 119.9924 119.9998 119.6076 120.3925 120.527 119.4722 120.0008 108.2376 110.6296 110.491 108.6505 108.6554 110.1125 110.6164 108.2683 110.4829 108.6594 110.0846 108.6666 109.8055 108.2341 111.2908 108.5794 110.2112 108.6486 110.6219 108.2592 110.4949 108.6447 110.0936 108.663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 27 27 22 22 22 28 28 24 24 24 9 9 9 16 16 16 7 7 7 16 16 16 7 7 9 9 6 6 12 12 29 29 6 6 6 8 8 8 29 29 29 7 7 13 13 7 7 11 11 6 6 6 30 30 30 31 31 31 9 9 32 32 33 33 8 8 10 10 7 7 34 34 35 35 8 8 36 36 11 11 37 37 12 12 20 20 12 12 19 19 3 3 3 6 6 6 1 1 13 13 15 15 38 38 15 15 39 39 4 4 19 19 20 20 43 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 17 17 25 25 25 18 18 26 26 26 22 22 27 27 27 24 24 28 28 28 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 18 44 45 46 14 17 47 48 49 19 24 50 51 52 22 23 53 54 55 8 12 29 8 12 29 10 30 31 10 30 31 3 21 3 21 11 13 11 13 11 13 15 34 35 15 34 35 15 34 35 10 14 10 14 17 36 17 36 11 32 33 11 32 33 11 32 33 8 14 8 14 8 14 18 37 18 37 19 20 19 20 19 20 1 18 1 18 2 17 2 17 22 38 22 38 23 39 23 39 40 41 42 40 41 42 2 14 2 14 4 24 4 24 24 43 24 43 5 23 5 23 5 22 5 22 89.7607 -89.9974 179.5967 60.6611 -61.5425 90.3991 -89.9903 60.54 179.4976 -61.614 -90.0458 90.0079 74.1401 -167.4877 -48.166 90.0042 -89.9496 -60.6369 -179.5743 61.5402 -20.1703 104.1415 -137.6997 155.3806 -80.3076 37.8511 -21.5267 -144.4262 99.9025 163.1146 40.2151 -75.4562 4.6143 -175.5927 179.9961 -0.2109 33.0098 -149.2125 -91.4617 86.316 149.1173 -33.105 155.9314 -80.5396 35.5905 -77.8083 45.7208 161.8509 40.4552 163.9842 -79.8857 -1.453 177.0522 -179.264 -0.7588 -177.7588 3.7108 0.0242 -178.5062 51.5664 173.3179 -68.5074 174.6816 -63.567 54.6078 -67.8171 53.9343 172.1091 -40.3445 141.1756 -161.0408 20.4793 80.7583 -97.7216 1.0082 -179.3903 179.4603 -0.9383 90.0021 -89.9725 -34.4222 145.6032 -148.152 31.8734 -179.2946 0.4644 -0.7491 179.01 179.0936 -0.5185 -0.509 179.8789 -179.9762 1.7546 -0.0018 -178.2711 179.9782 0.1378 0.0039 -179.8365 -8.9866 -127.8184 109.8581 171.2102 52.3784 -69.9451 -0.0693 179.5387 -179.8258 -0.2177 -179.9539 -0.0073 -1.659 178.2877 0.0032 -179.9223 179.8462 -0.0793 0.0067 179.9603 -179.9393 0.0143 179.9418 -0.0122 -0.1333 179.9127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 125919 LenC2= 20918 LenP2D= 63420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.53D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00482 0.00659 0.00733 0.00815 0.00865 0.00970 0.01089 0.01284 0.01329 0.01344 0.01400 0.01469 0.01621 0.01672 0.01758 0.02026 0.02121 0.02135 0.02137 0.02155 0.02161 0.02168 0.02170 0.02178 0.02187 0.02193 0.02215 0.02229 0.02256 0.02317 0.02990 0.03420 0.03527 0.03785 0.04281 0.04610 0.05320 0.05526 0.05680 0.05844 0.06248 0.06383 0.07000 0.07519 0.08742 0.08896 0.09004 0.09202 0.10131 0.10194 0.10213 0.10238 0.10720 0.10727 0.10778 0.10862 0.11601 0.12850 0.13813 0.15768 0.15874 0.15963 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16018 0.16081 0.16093 0.16184 0.16208 0.16340 0.17190 0.18769 0.20536 0.20663 0.22438 0.22570 0.23086 0.23264 0.23377 0.23915 0.24261 0.24624 0.24892 0.24943 0.24978 0.24986 0.25002 0.25036 0.25248 0.26062 0.27380 0.27673 0.29084 0.29653 0.30033 0.30741 0.31522 0.31638 0.33171 0.33678 0.33731 0.33787 0.33898 0.33926 0.33987 0.34095 0.34166 0.34247 0.34274 0.34283 0.34288 0.34296 0.34317 0.34346 0.34354 0.34414 0.34422 0.34426 0.34442 0.34475 0.34488 0.34608 0.34731 0.35134 0.35155 0.35195 0.35214 0.35229 0.37074 0.41045 0.41479 0.41581 0.41928 0.42070 0.42604 0.43376 0.44768 0.45199 0.46109 0.46259 0.46458 0.46764 0.47064 0.47627 0.49642 0.49996 0.52024 0.52459 0.52795 0.87261 RFO step: Lambda=-2.64507557D-07. 1 2 3 0.00116061 0.00000115 0.00000000 0.00000094 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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2.02992 -1.16406 3.09965 1.00854 -1.11598 2.04632 -1.14528 1.01016 3.10085 -1.11454 -1.95476 1.19463 1.07680 -3.13024 -1.04847 1.06839 -2.12999 -1.01130 -3.10370 1.11341 -0.28422 1.88285 -2.39999 2.74969 -1.36642 0.63392 -0.49449 -2.60817 1.61110 2.76180 0.64812 -1.41580 0.05434 -3.09299 3.08547 -0.06186 0.61964 -2.59912 -1.53737 1.52705 2.69353 -0.52524 2.83894 -1.29650 0.74380 -1.26512 0.88263 2.92294 0.83442 2.98216 -1.26072 -0.11420 3.03994 3.10372 -0.02532 -3.03181 0.09641 0.03289 -3.12208 0.97903 3.10713 -1.14019 3.08585 -1.06923 0.96663 -1.14269 0.98541 3.02127 -0.69137 2.43724 -2.80023 0.32838 1.40811 -1.74646 -0.01495 -3.13850 3.13992 0.01637 1.65536 -1.40261 -0.46914 2.75608 -2.56926 0.65596 3.09017 -0.00026 -0.03841 -3.12883 3.14052 0.04750 -0.01857 -3.11159 -3.04578 0.04968 0.01325 3.10872 3.08311 -0.06527 0.02286 -3.12552 -0.12007 -2.21542 1.95184 3.02726 0.93191 -1.18401 0.06384 -3.12825 -3.13085 -0.03976 3.09927 -0.04997 0.00247 3.13642 -0.02203 3.11839 3.12642 -0.01635 -0.01497 -3.09923 3.13453 0.05027 -3.10143 -0.01474 0.04130 3.12799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.005955 0.001161 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.883874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 17 19 19 20 20 21 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 17 25 18 26 16 22 27 24 28 7 9 16 8 12 29 11 13 10 30 31 11 32 33 14 15 34 35 17 36 18 37 19 20 21 18 22 38 23 39 40 41 42 24 24 43 44 45 46 47 48 49 50 51 52 53 54 55 1.4177 1.4821 1.4154 1.482 1.2754 1.4184 1.4854 1.4153 1.4811 1.4957 1.4824 1.3924 1.5199 1.5811 1.1055 1.4208 1.4126 1.5437 1.1036 1.1105 1.5177 1.1048 1.1089 1.4114 1.518 1.1058 1.1037 1.4096 1.0946 1.4113 1.0955 1.4158 1.4203 1.5273 1.4246 1.4097 1.0955 1.4111 1.0965 1.0998 1.1049 1.1064 1.4246 1.4126 1.0949 1.1007 1.105 1.1064 1.105 1.1006 1.1066 1.1068 1.1012 1.1058 1.1046 1.1009 1.1069 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 17 18 22 24 7 7 9 6 6 6 8 8 12 7 7 11 6 6 6 10 10 30 9 9 9 11 11 32 8 8 10 7 7 7 15 15 34 8 8 17 11 11 18 12 12 19 3 3 6 1 1 13 2 2 14 15 15 22 15 15 23 16 16 16 40 40 41 4 4 19 20 20 24 5 5 22 1 1 1 44 44 45 2 2 2 47 47 48 4 4 4 50 50 51 5 5 5 53 53 54 1 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 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 9 16 16 8 12 29 12 29 29 11 13 13 10 30 31 30 31 31 11 32 33 32 33 33 10 14 14 15 34 35 34 35 35 17 36 36 18 37 37 19 20 20 6 21 21 13 18 18 14 17 17 22 38 38 23 39 39 40 41 42 41 42 42 19 24 24 24 43 43 22 23 23 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 114.4985 114.5751 113.2725 114.9275 120.4334 116.4521 122.807 112.2332 110.006 106.513 111.0428 110.6329 106.1418 119.83 120.5533 119.4689 111.1071 109.0749 110.3064 109.7356 108.7207 107.835 109.728 109.2095 108.9193 111.0357 110.7929 107.0894 117.3523 119.7334 122.9101 111.4404 108.9066 106.5305 111.2116 110.0436 108.5559 120.823 120.9462 118.2265 120.8242 121.1472 118.021 121.3362 119.9097 118.5834 121.0939 121.2352 117.6701 118.292 121.9399 119.7 118.3714 122.1871 119.3798 121.1593 120.8938 117.8955 120.6021 119.2033 120.1934 107.5061 112.4564 111.438 109.0652 108.4417 107.847 118.4416 121.7299 119.827 120.5176 121.4387 118.0437 122.4518 118.2332 119.2354 105.5442 110.863 109.9874 110.6229 109.8778 109.8678 111.0309 105.4118 110.0538 110.593 109.755 109.9212 110.2577 105.3784 110.6154 110.255 109.8891 110.3674 110.9971 105.3597 110.0286 110.717 109.7832 109.8765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 17 17 17 26 26 18 18 18 27 27 22 22 22 28 28 24 24 24 9 9 9 16 16 16 7 7 7 16 16 16 7 7 9 9 6 6 12 12 29 29 6 6 6 8 8 8 29 29 29 7 7 13 13 7 7 11 11 6 6 6 30 30 30 31 31 31 9 9 32 32 33 33 8 8 10 10 7 7 34 34 35 35 8 8 36 36 11 11 37 37 12 12 20 20 12 12 19 19 3 3 3 6 6 6 1 1 13 13 15 15 38 38 15 15 39 39 4 4 19 19 20 20 43 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 17 17 25 25 25 18 18 26 26 26 22 22 27 27 27 24 24 28 28 28 7 7 7 7 7 7 9 9 9 9 9 9 16 16 16 16 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 18 44 45 46 14 17 47 48 49 19 24 50 51 52 22 23 53 54 55 8 12 29 8 12 29 10 30 31 10 30 31 3 21 3 21 11 13 11 13 11 13 15 34 35 15 34 35 15 34 35 10 14 10 14 17 36 17 36 11 32 33 11 32 33 11 32 33 8 14 8 14 8 14 18 37 18 37 19 20 19 20 19 20 1 18 1 18 2 17 2 17 22 38 22 38 23 39 23 39 40 41 42 40 41 42 2 14 2 14 4 24 4 24 24 43 24 43 5 23 5 23 5 22 5 116.3017 -66.7121 177.7631 57.9449 -63.7658 117.3546 -65.5224 57.9094 177.7029 -63.8156 -112.078 68.3619 61.6556 -179.3818 -60.0988 61.2767 -121.9931 -58.0261 -177.9186 63.6948 -16.2769 107.8926 -137.4913 157.5307 -78.2998 36.3163 -28.3349 -149.4308 92.3073 158.263 37.167 -81.0948 3.1472 -177.1791 176.7942 -3.5321 35.5086 -148.933 -88.0829 87.4755 154.3262 -30.1155 162.6616 -74.2874 42.6189 -72.4821 50.5689 167.4752 47.8095 170.8605 -72.2332 -6.566 174.1564 177.8273 -1.4504 -173.69 5.5386 1.8843 -178.8872 56.0841 178.0059 -65.354 176.7912 -61.287 55.3531 -65.4894 56.4324 173.0725 -39.5891 139.6638 -160.4135 18.8394 80.7171 -100.03 -0.8584 -179.833 179.9059 0.9312 94.8346 -80.3486 -26.8894 157.9274 -147.218 37.5988 177.0416 -0.0142 -2.2075 -179.2632 179.9295 2.7237 -1.0646 -178.2704 -174.4856 2.8501 0.7598 178.0954 176.626 -3.7668 1.3109 -179.0819 -6.9117 -126.9765 111.7874 173.4152 53.3504 -67.8857 3.6805 -179.2246 -179.3747 -2.2798 177.561 -2.8703 0.1478 179.7166 -1.2579 178.6628 179.1388 -0.9405 -0.8545 -177.5532 179.5913 2.8926 -177.6941 -0.8559 2.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 358.2390999999997 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-0.27159 0.65602 0.16324 0.08703 0.22248 0.05771 0.39338 -0.12508 -0.04235 -0.28595 -0.51130 0.28011 -1.81254 0.01942 0.54432 0.24264 0.00153 0.81124 -0.03245 -0.25948 -0.06635 0.09455 -0.01544 -0.01535 -0.06046 0.22283 -0.03878 -0.04843 -0.30787 0.06951 0.07653 0.07633 0.09907 0.22372 0.03333 0.11233 0.18049 0.05861 0.06854 -0.00674 -0.10827 0.19575 -0.11998 -0.05930 -0.00789 0.03643 0.02218 0.09783 0.01185 -0.00593 0.00129 0.00312 0.00828 -0.01492 0.05392 -0.18665 -0.02433 0.04304 -0.03544 0.02335 0.00428 0.00598 0.03504 -0.00059 -0.01795 -0.01668 -0.00770 0.00362 0.01059 -0.00488 0.00391 -0.00042 0.00273 -0.00344 0.00424 -0.01308 0.01562 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 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 1 -3.3271 -2.0163 -1.8420 4.3044 -148.0567 -165.4380 -160.1465 -4.1418 5.6379 -6.2555 9.8237 -7.5576 -2.2661 -4.1418 5.6379 -6.2555 2.0872 -86.0617 16.9567 16.7280 74.1727 -32.8430 -22.1612 -33.4199 -32.6641 -9.9654 -7212.1833 -6233.3380 -1019.7938 30.4982 -98.8151 -4.3221 -3.8724 0.9931 -69.3658 -2229.8825 -1534.7757 -1146.1081 -0.0034 86.7971 44.2447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.2390999999997 AuxInfo=1/0/N:21,28,27,26,25,20,23,10,9,12,19,14,13,16,15,11,8,7,24,22,18,17,6,3,5,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1OONCC3CCC3CC3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s7;s8;s11;s12;s3s6;s1s13;s2s14s17;s15;s15;s16;s4s19;s20;s5s22s23;s1;s2;s4;s5;s7;s9;s9;s10;s10;s12;s12;s13;s14;s19;s20;s21;s21;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1893083 0.1454472 0.0920937 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= 320 321 321 321 321 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 24753 NPrTT= 125919 LenC2= 20886 LenP2D= 63285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.96D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1283.21317976682 -1283.24133319016 -0.028153423342 -1283.50998044006 -0.268647249901 -1282.74788215855 0.762098281507 -1283.61290620983 -0.865024051275 -1283.67275791290 -0.059851703073 -1283.67651387329 -0.003755960387 -1283.67669714850 -0.000183275212 -1283.67673623925 -0.000039090745 -1283.67674515357 -0.000008914322 -1283.67672330969 0.000021843874 -1283.67673698400 -0.000013674304 -1283.67673516797 0.000001816029 -1283.67673720598 -0.000002038014 -1283.67673726862 -0.000000062636 -1283.67673727100 -0.000000002382 -1283.67673727113 -0.000000000130 -1283.67673727125 -0.000000000118 -1283.67673727115 0.000000000095 -1283.67673727 19 1.279465582812e+03 -8.460874975538e+03 3.165845865268e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30896463e+00 -7.93287131e-01 -7.24695018e-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 53 54 55 8 8 8 8 8 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 0.034824659 -0.020297349 -0.008637795 -0.020242011 -0.028213280 0.020839608 0.049762121 0.013335070 0.018699787 0.024685432 -0.012480480 -0.030414335 0.020696322 -0.017835940 0.031368521 0.002560689 0.001525944 -0.004137843 -0.006281416 0.001324084 0.009330283 -0.002838034 0.007307357 0.003363993 -0.006429670 0.008597013 0.006089386 0.003399500 0.000377574 0.003702725 -0.003723544 -0.002287632 -0.006170671 0.009234964 0.011197939 -0.011438340 -0.002118877 0.009546472 0.005123253 -0.004087138 0.006060777 -0.003220617 -0.019037208 0.002328595 -0.012379624 -0.034272846 -0.020692535 -0.017402371 -0.003346056 0.017786930 0.002143393 -0.005266770 0.009856935 -0.011451770 0.002755384 -0.004404625 -0.004315707 0.005439851 0.010986592 0.009411690 -0.005001127 0.000450729 0.001394203 -0.015895865 0.002835212 0.001488396 -0.000807302 0.010542414 0.003432473 -0.006433710 0.013984562 -0.001370764 -0.004162598 -0.006233910 0.014791797 0.008667307 -0.008737503 -0.009881102 -0.001341086 -0.013427983 0.009991561 0.011001643 0.001206333 -0.010189963 0.006738387 0.004443056 0.001327973 -0.003334672 0.005133184 -0.003226880 -0.009480941 -0.006762157 0.002266238 -0.004788023 -0.001119819 -0.001951838 0.001222242 0.004914837 -0.007262917 -0.004537957 -0.006271311 -0.002529435 -0.004163169 0.005017236 0.004850842 0.004055981 0.000683842 0.002798296 -0.004093068 -0.003908680 -0.002173960 -0.001865197 -0.004060107 -0.002130750 -0.004954430 0.004492334 0.000674810 0.003344634 0.002600591 0.001394787 -0.008931504 -0.003027867 -0.000544825 -0.006455465 0.001599415 -0.006742353 0.006028406 0.001756083 0.002919434 0.004912020 -0.002866981 -0.000346916 -0.008214490 -0.003205667 0.001541287 -0.002172714 0.006971157 0.006765954 0.009054174 0.000925044 -0.001263017 -0.002800447 -0.004458907 0.002370718 -0.000700583 0.003016463 -0.009645895 -0.009752041 -0.004184961 0.004624915 0.004261641 -0.002783707 -0.003462080 0.001368322 0.001866362 0.008047193 -0.000619209 -0.002752814 -0.008755651 0.003485216 -0.002176914 0.004292864 0.000650270 0.009520993 -0.003998961 0.049762121 0.010301684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1283.71378799453 -1283.71381585167 -0.000027857143 -1283.71381481605 0.000001035620 -1283.71381609988 -0.000001283830 -1283.71381619028 -0.000000090395 -1283.71381620264 -0.000000012365 -1283.71381620374 -0.000000001100 -1283.71381620380 -0.000000000060 -1283.71381620376 0.000000000045 -1283.71381620 9 1.277487210587e+03 -8.416243639024e+03 3.144881956225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357336 IEndB= 357336 NGot= 939524096 MDV= 939295291 LenX= 939295291 LenY= 939183294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785017 -18.784047 -18.772048 -18.769732 -18.724103 -14.030385 -9.993068 -9.963436 -9.961951 -9.949704 -9.949021 -9.947605 -9.944156 -9.943159 -9.943129 -9.931230 -9.928006 -9.920578 -9.917926 -9.916850 -9.910133 -9.907984 -9.905248 -9.900300 -9.896817 -9.896225 -9.895448 -9.893057 -0.965990 -0.952568 -0.946245 -0.938611 -0.932572 -0.856994 -0.787242 -0.769771 -0.728452 -0.720840 -0.687786 -0.678526 -0.671616 -0.670703 -0.643564 -0.635736 -0.624570 -0.613826 -0.598384 -0.585294 -0.572779 -0.553926 -0.542057 -0.522130 -0.508316 -0.490012 -0.473918 -0.459889 -0.453119 -0.447922 -0.439624 -0.433139 -0.429663 -0.421488 -0.413986 -0.412099 -0.402807 -0.400754 -0.399407 -0.394850 -0.390826 -0.389529 -0.385911 -0.381406 -0.377116 -0.373321 -0.371502 -0.368014 -0.365508 -0.362901 -0.358473 -0.347908 -0.341939 -0.332610 -0.328929 -0.325473 -0.314658 -0.313255 -0.305020 -0.303230 -0.302070 -0.291509 -0.286825 -0.282161 -0.273540 -0.250560 -0.239965 -0.231862 -0.218876 -0.211386 -0.204676 -0.201523 -0.197866 -0.194583 -0.186063 -0.043307 -0.039932 -0.027279 -0.027007 -0.017451 0.027390 0.040403 0.050520 0.064851 0.066148 0.076570 0.081639 0.092233 0.095890 0.099203 0.103309 0.106880 0.112999 0.115379 0.119173 0.121373 0.125882 0.130081 0.131872 0.137363 0.138716 0.144428 0.151571 0.155321 0.158730 0.159223 0.162168 0.164749 0.167403 0.169857 0.171313 0.175912 0.176779 0.178827 0.183157 0.185362 0.188742 0.191369 0.193842 0.198975 0.204491 0.210916 0.213985 0.215600 0.222299 0.227614 0.229332 0.230277 0.241430 0.245337 0.248404 0.250715 0.254740 0.259755 0.268847 0.276434 0.280735 0.288146 0.289329 0.293451 0.298744 0.299659 0.305331 0.307892 0.309040 0.315954 0.320099 0.323621 0.328009 0.333509 0.343066 0.344909 0.355070 0.357060 0.360873 0.362097 0.368858 0.373890 0.377369 0.380802 0.388644 0.394902 0.397395 0.407604 0.409322 0.414574 0.418000 0.423418 0.431064 0.434487 0.436585 0.448351 0.456900 0.462553 0.472190 0.473990 0.481288 0.487492 0.493730 0.503572 0.511203 0.514564 0.529171 0.531029 0.549486 0.553802 0.557995 0.572142 0.578968 0.587927 0.600259 0.602785 0.615724 0.618963 0.625149 0.636927 0.642397 0.648327 0.661046 0.675484 0.684780 0.707253 0.722075 0.727637 0.745454 0.748643 0.766052 0.778003 0.784147 0.802972 0.808286 0.823045 0.826148 0.841287 0.843855 0.852191 0.865729 0.873399 0.875441 0.881442 0.892329 0.903497 0.909862 0.921010 0.929372 0.931488 0.943560 0.959384 0.969269 0.978229 0.984103 0.990832 0.997535 1.002076 1.020077 1.024856 1.043294 1.046132 1.064285 1.074116 1.077975 1.088855 1.094113 1.104894 1.111613 1.117054 1.122651 1.130591 1.138195 1.141298 1.144966 1.148727 1.150728 1.164524 1.170309 1.177564 1.179972 1.195003 1.203829 1.208833 1.214785 1.256360 1.270983 1.276172 1.309463 1.322632 1.356212 1.381559 1.401089 1.413889 1.447639 1.486651 1.596908 1.708023 1.734526 1.745558 1.774397 1.811430 22.300457 22.354403 22.428297 22.512564 22.515304 22.525598 22.532168 22.549823 22.556232 22.572647 22.597404 22.612479 22.619026 22.645392 22.655507 22.687816 22.695156 22.718609 22.723069 22.739785 22.801127 22.817437 31.523771 41.557082 41.560614 41.571215 41.575568 41.581370 29.117326 29.117532 29.117540 29.117686 29.117773 22.046105 15.958268 15.955538 15.955283 15.955954 15.955510 15.958551 15.957805 15.958505 15.958513 15.958559 15.958262 15.953541 15.955863 15.952980 15.953093 15.952690 15.955193 15.954927 15.954219 15.955560 15.953085 15.954589 2.435408 2.435275 2.618248 2.379543 2.616989 2.013198 1.597595 1.536136 1.490305 1.630472 1.662376 1.614090 1.633968 1.616461 1.582637 1.618385 1.611093 1.627980 1.724851 1.625501 1.639389 1.416638 1.458497 1.669002 1.621147 1.387023 1.502882 1.500995 1.425430 1.470514 1.358157 1.290437 1.643575 1.317419 1.432044 1.330409 1.218574 1.292326 1.285423 1.206264 1.257426 1.212260 1.354026 1.196434 1.267688 1.245203 1.261260 1.201477 1.207843 1.252050 1.179771 1.266515 1.408995 1.477759 1.648258 1.314092 1.522109 1.486060 1.559465 1.733127 1.540393 1.630510 1.725586 1.741779 1.814523 1.998521 1.998922 1.582689 1.716029 1.949819 1.934256 1.825173 1.941110 2.334082 1.761289 1.502700 1.644913 1.543169 1.606234 2.050191 1.950672 1.924902 1.885600 1.628217 1.472611 1.371316 1.434162 1.625369 1.579312 1.438912 1.327703 1.431995 1.152461 1.199132 1.320351 1.341522 1.255148 1.182790 1.399665 1.289079 1.266593 1.235706 1.222222 1.250831 1.442434 1.364150 1.410514 1.372978 1.356119 1.479483 1.372569 1.439360 1.158322 1.402470 1.438035 1.487754 1.139696 1.573770 1.331248 1.603823 1.586477 1.732913 1.255139 2.363633 1.745318 1.802726 1.498292 1.537939 1.260424 1.441532 1.293121 1.482954 1.466169 1.419199 1.584498 1.345075 1.378786 1.645135 1.722298 1.787948 1.887756 1.791206 1.879272 1.799557 1.693299 2.013725 1.730850 1.739570 1.837875 1.691869 1.836880 2.006097 1.679161 1.710582 1.741736 1.654945 1.813616 2.022235 2.032381 2.317668 2.068594 1.930520 1.864578 1.971898 2.189267 2.194422 1.837222 1.956652 2.080223 2.033521 2.250596 2.059925 2.189188 1.971084 2.434082 1.790402 1.904666 2.303063 2.015569 1.998551 2.221621 2.086587 2.095044 1.977203 2.263730 1.968208 2.079722 2.296638 2.290123 2.153193 2.592794 2.219873 2.790705 2.519207 2.307847 2.452777 2.764261 2.250245 2.287672 2.332300 2.159001 2.355510 2.196957 2.401550 2.453992 2.332925 2.415774 2.484109 2.428310 2.419585 2.561350 2.523819 2.713679 2.651048 2.723644 2.550055 2.568775 2.552099 2.863743 2.974385 2.982195 2.825115 2.837784 2.890823 2.797860 2.788659 2.714728 2.743230 2.827398 2.750448 2.841275 2.871102 2.753402 2.881470 2.931714 2.774165 2.929110 2.834186 2.656445 2.843892 2.905786 2.752840 2.780768 2.776637 2.781444 2.738102 2.744164 2.664678 2.713911 2.688274 2.877483 2.707948 2.822216 2.679004 2.738408 2.793821 2.742547 2.745169 2.769610 2.713203 2.793906 2.868427 2.969757 2.916538 2.811823 2.978184 2.872029 3.203419 2.886008 2.903552 2.959399 3.092089 3.731901 5.051070 5.398967 5.395150 5.396799 5.430618 57.407977 57.403482 57.405556 57.393538 57.411187 57.392277 57.393439 57.403329 57.398842 57.407244 57.409099 57.407817 57.388240 57.399978 57.389802 57.381578 57.407184 57.397856 57.398855 57.401894 57.384233 57.390582 80.073109 105.841555 105.842554 105.844419 105.840327 105.839686 1.277487210587D+03 PT12614S 2017-07-26T09:54:38.000+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 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 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 1.13213 0.85961 0.92554 0.90096 1.20339 1.25319 1.03730 0.40115 0.37222 0.19947 1.13214 0.85962 0.92882 0.88767 1.28503 1.02169 1.18605 0.42531 0.19131 0.35351 1.13244 0.85926 0.96761 0.85113 1.15127 1.20875 1.04748 0.29178 0.38596 0.36321 1.13213 0.85963 0.92787 0.88720 1.32583 0.99066 1.17852 0.45280 0.14362 0.38101 1.13214 0.85962 0.92881 0.88683 0.97246 1.34225 1.17831 0.12964 0.46034 0.38114 1.15919 0.83105 0.81620 0.71301 0.95650 0.98132 1.14069 0.08194 0.11779 0.35874 1.17429 0.81391 0.72706 0.66371 0.81011 0.86521 0.94668 0.02074 0.03203 0.16767 1.17429 0.81375 0.74767 0.42832 0.87942 0.90417 0.83991 -0.05821 -0.14819 0.02378 1.17427 0.81425 0.73298 0.61937 0.82970 0.90618 0.92028 0.10777 0.10767 0.18806 1.17417 0.81411 0.72044 0.67857 0.92164 0.88719 0.90511 0.20933 0.15020 0.16197 1.17430 0.81376 0.74986 0.39517 0.86886 0.92493 0.82575 -0.06837 -0.15887 0.04429 1.17421 0.81397 0.72299 0.71646 0.87321 0.94243 0.88568 0.08851 0.27424 0.16412 1.17431 0.81382 0.74961 0.56052 0.88830 0.92213 0.83867 0.23218 0.14901 0.26361 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 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 1.13232 0.85940 0.93706 0.93107 1.12454 1.17533 1.12562 0.39171 0.32850 0.31381 1.13233 0.85941 0.94053 0.91652 1.14491 0.99567 1.28458 0.35645 0.22499 0.44468 1.13251 0.85921 0.96867 0.87366 1.11183 1.22644 1.04020 0.29544 0.40910 0.38129 1.13234 0.85941 0.94032 0.91975 1.32271 0.98017 1.12013 0.46108 0.19917 0.37641 1.13233 0.85941 0.94080 0.91537 0.97346 1.33296 1.11833 0.18995 0.46817 0.36845 1.15922 0.83104 0.81925 0.71373 0.94770 0.97616 1.14594 0.08463 0.09873 0.37054 1.17435 0.81391 0.72567 0.68826 0.79169 0.86379 0.93716 0.02385 0.04391 0.18499 1.17432 0.81381 0.74656 0.45124 0.87012 0.89948 0.83750 -0.03836 -0.14580 -0.01226 1.17431 0.81426 0.73219 0.63743 0.82494 0.89573 0.91419 0.10817 0.10506 0.19001 1.17422 0.81413 0.71883 0.69522 0.90999 0.88382 0.89541 0.20314 0.15479 0.15813 1.17434 0.81380 0.74854 0.41968 0.85917 0.91514 0.82365 -0.04771 -0.14573 0.03149 1.17428 0.81401 0.72209 0.72629 0.85558 0.93897 0.87506 0.08981 0.26871 0.17149 1.17435 0.81388 0.74889 0.58843 0.87538 0.91015 0.84357 0.23402 0.17118 0.24390 1.17434 0.81394 0.74582 0.58804 0.87639 0.92153 0.83511 0.25333 0.15018 0.25190 1.17438 0.81396 0.75323 0.40126 0.88422 0.87678 0.82534 -0.12068 -0.17719 0.00740 1.17455 0.81418 0.79182 0.23730 0.89039 0.83833 0.74988 0.02757 0.08406 0.15632 1.17440 0.81388 0.76102 0.36926 0.81465 0.89754 0.83072 0.05535 -0.04751 0.11540 1.17441 0.81389 0.76320 0.36047 0.90687 0.76525 0.86810 0.06308 -0.03197 0.10869 1.17436 0.81391 0.74877 0.57449 0.88998 0.89437 0.84138 0.16599 0.17062 0.26014 1.17437 0.81403 0.74790 0.58312 0.89450 0.89921 0.82415 0.09318 0.21192 0.18366 1.17419 0.81428 0.72441 0.72698 0.88632 0.92468 0.92640 0.17371 0.22903 0.22406 1.17442 0.81392 0.76398 0.34639 0.90555 0.78188 0.85260 -0.00125 0.02870 0.11863 1.17437 0.81403 0.75012 0.55628 0.91061 0.87201 0.83739 0.07655 0.13059 0.22188 1.17442 0.81394 0.76431 0.36256 0.77564 0.90383 0.85937 0.01963 0.00867 0.14049 1.17438 0.81430 0.74652 0.69777 0.94108 0.86924 0.81486 0.19064 0.15972 0.12293 1.17438 0.81431 0.74675 0.69584 0.81014 0.90184 0.91343 0.12119 0.17680 0.17371 1.17437 0.81428 0.74441 0.71291 0.97687 0.81484 0.83416 0.21714 0.12799 0.13697 1.17437 0.81432 0.74658 0.69534 0.82477 0.96871 0.83287 0.13186 0.20541 0.13612 0.51069 0.19103 0.51715 0.25045 0.51317 0.25166 0.51231 0.25207 0.51017 0.26199 0.51487 0.27054 0.51038 0.22796 0.51072 0.20290 0.51213 0.22716 0.51214 0.22781 0.51268 0.21860 0.50560 0.22777 0.50825 0.25390 0.50572 0.26156 0.51152 0.24196 0.51413 0.25697 0.50975 0.23773 0.51255 0.26246 0.50980 0.23962 0.51403 0.25621 0.51261 0.26369 0.51017 0.22888 0.51484 0.26457 0.51042 0.24273 0.50902 0.23528 0.51443 0.25958 0.51281 0.26665 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 O O O O O 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 -0.319359 -0.300071 -0.298353 -0.311487 -0.299251 -0.146933 -0.247585 0.403381 -0.396298 -0.607688 0.407632 -0.636298 -0.603754 -0.610587 0.561291 0.235612 0.215297 0.208008 -0.534019 -0.426034 -0.804067 0.215178 -0.343837 0.177152 -0.531452 -0.528389 -0.553946 -0.530344 0.298275 0.232399 0.235164 0.235619 0.227844 0.214591 0.261660 0.286379 0.260713 0.260042 0.268722 0.266629 0.237850 0.232720 0.246523 0.228905 0.252521 0.224993 0.250579 0.229754 0.223694 0.260952 0.220593 0.246850 0.255698 0.225993 0.220539 0.00000 -1.17867160e+00 -1.26184835e+00 -5.50049933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9959 -3.2073 -1.3981 4.6062 -144.7903 -163.4551 -163.7463 -12.1563 3.8881 -8.1058 12.5403 -6.1245 -6.4157 -12.1563 3.8881 -8.1058 8.2392 -139.5814 19.0683 21.6485 51.2111 -32.1396 -20.5827 -30.5557 -12.0239 4.6415 -7130.4804 -6290.3290 -1024.0954 100.8718 -71.5760 217.2846 -60.9505 42.5690 -22.2145 -2288.6113 -1555.3321 -1178.3242 -0.4598 64.1011 152.9725 0 -1283.7138162 4.407E-9 3.838E-5 9.3233727,-4.5534484,-4.7699244,-9.0378984,2.8906835,-6.0264563 C01 [X(C22H27N1O5)] -1.1786716 -1.2618484 -0.5500499 @ -0.000021462 0.000097989 -0.000030612 -0.000041044 0.000009007 0.000039897 -0.000082300 -0.000015191 -0.000021534 0.000034515 -0.000004950 -0.000078542 -0.000088059 0.000053790 -0.000012413 0.000003915 0.000043247 0.000029615 -0.000051781 -0.000023439 0.000012166 0.000012602 0.000015842 -0.000029870 0.000000478 -0.000022893 -0.000023530 -0.000034531 -0.000024022 -0.000011630 0.000013842 0.000062579 0.000024221 0.000020624 -0.000007062 0.000002074 0.000014785 -0.000032501 0.000018462 -0.000009725 -0.000063072 -0.000006741 0.000059875 0.000015367 0.000056432 0.000081037 0.000012291 0.000044793 -0.000028047 -0.000097757 -0.000057188 0.000057164 0.000081031 0.000051028 -0.000022435 -0.000051208 -0.000034555 -0.000070726 0.000009584 -0.000045066 0.000027320 -0.000019882 -0.000045577 0.000012673 0.000145269 0.000097116 0.000052531 0.000001591 0.000002327 0.000016648 -0.000142655 -0.000040305 -0.000084578 -0.000048530 0.000057367 0.000078265 0.000002360 -0.000067992 -0.000009594 -0.000048512 0.000128276 0.000014661 -0.000003791 -0.000091942 0.000005137 -0.000001404 0.000004352 -0.000000603 0.000013162 0.000023152 0.000008519 0.000014106 0.000008971 0.000013926 0.000022757 0.000011182 0.000013951 0.000000463 0.000015267 -0.000006433 0.000012975 -0.000003990 0.000006070 -0.000008774 -0.000011291 -0.000008287 0.000012824 -0.000012263 -0.000000998 0.000025763 -0.000001536 -0.000004418 0.000021884 0.000007815 0.000016906 -0.000013115 0.000011537 -0.000002004 -0.000001622 0.000011525 0.000008533 -0.000000502 0.000017775 0.000003786 0.000000980 0.000021529 -0.000021660 0.000003451 0.000000193 -0.000003601 -0.000015705 -0.000004355 0.000028177 0.000014853 -0.000008829 0.000042660 0.000001933 -0.000014614 -0.000031493 -0.000009051 -0.000001176 0.000001746 -0.000004886 -0.000006901 -0.000029745 -0.000008410 0.000014554 0.000012266 0.000009157 -0.000046674 -0.000007341 -0.000006615 -0.000015229 -0.000004789 -0.000003655 -0.000036772 -0.000002405 0.000000397 0.000023175 0.000006037 -0.000012028 -0.000006803 -0.000000588 -0.000013420 0.000033132 358.2390999999997 AuxInfo=1/0/N:21,28,27,26,25,20,23,10,9,12,19,14,13,16,15,11,8,7,24,22,18,17,6,3,5,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1OONCC3CCC3CC3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s7;s8;s11;s12;s3s6;s1s13;s2s14s17;s15;s15;s16;s4s19;s20;s5s22s23;s1;s2;s4;s5;s7;s9;s9;s10;s10;s12;s12;s13;s14;s19;s20;s21;s21;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000100069 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.2390999999997 0 1 AuxInfo=1/0/N:21,28,27,26,25,20,23,10,9,12,19,14,13,16,15,11,8,7,24,22,18,17,6,3,5,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1OONCC3CCC3CC3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s7;s8;s11;s12;s3s6;s1s13;s2s14s17;s15;s15;s16;s4s19;s20;s5s22s23;s1;s2;s4;s5;s7;s9;s9;s10;s10;s12;s12;s13;s14;s19;s20;s21;s21;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29705.inp" -scrdir="/scratch/" chk=000100069-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 000100069 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000061 0.076569 0.023356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.231255e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2710.1606458546 334 780 334 103 103 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 55 55 55 1.00e+00 60 F C22H27NO5 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 0 358.2390999999997 AuxInfo=1/0/N:21,28,27,26,25,20,23,10,9,12,19,14,13,16,15,11,8,7,24,22,18,17,6,3,5,4,2,1/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,24.1/rA:55OOO1OONCC3CCC3CC3C3C3C3C3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s6;s9;s8s10;s7;s8;s11;s12;s3s6;s1s13;s2s14s17;s15;s15;s16;s4s19;s20;s5s22s23;s1;s2;s4;s5;s7;s9;s9;s10;s10;s12;s12;s13;s14;s19;s20;s21;s21;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1893083 0.1454472 0.0920937 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= 24753 NPrTT= 125919 LenC2= 20886 LenP2D= 63285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 2.96D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1283.28343654016 -1283.25119358482 0.032242955343 -1283.53666874847 -0.285475163647 -1283.61100969625 -0.074340947781 -1283.70245631684 -0.091446620585 -1283.71171315000 -0.009256833164 -1283.71333308778 -0.001619937777 -1283.71359984546 -0.000266757681 -1283.71361573278 -0.000015887320 -1283.71368690049 -0.000071167714 -1283.71369915283 -0.000012252333 -1283.71369383923 0.000005313595 -1283.71370014506 -0.000006305829 -1283.71370036413 -0.000000219074 -1283.71370037201 -0.000000007873 -1283.71370037217 -0.000000000162 -1283.71370037222 -0.000000000055 -1283.71370037232 -0.000000000091 -1283.71370037 18 1.277487696283e+03 -8.416244151292e+03 3.144882108781e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357892 IEndB= 357892 NGot= 939524096 MDV= 939294735 LenX= 939294735 LenY= 939182738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 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= 720000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 4.78D+02 9.19D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 1.70D+02 1.52D+00. 165 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 4.37D-01 3.56D-02. 165 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 2.56D-04 1.12D-03. 108 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 2.41D-08 1.07D-05. 8 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 1.60D-12 8.02D-08. 3 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 2.43D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 779 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.212 -25.573 284.586 -22.778 -25.403 184.793 522.361 -41.389 506.074 -70.137 -88.559 355.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12928.200S 2017-07-26T10:48:59.000+02:00 -18.78502 -18.78406 -18.77204 -18.76972 -18.72409 -14.03038 -9.99307 -9.96344 -9.96197 -9.94968 -9.94900 -9.94761 -9.94417 -9.94316 -9.94313 -9.93123 -9.92801 -9.92058 -9.91792 -9.91685 -9.91014 -9.90800 -9.90523 -9.90030 -9.89681 -9.89622 -9.89543 -9.89305 -0.96599 -0.95256 -0.94625 -0.93861 -0.93257 -0.85699 -0.78725 -0.76975 -0.72845 -0.72084 -0.68779 -0.67853 -0.67161 -0.67070 -0.64356 -0.63574 -0.62457 -0.61382 -0.59838 -0.58530 -0.57278 -0.55393 -0.54205 -0.52213 -0.50831 -0.49001 -0.47392 -0.45988 -0.45312 -0.44793 -0.43962 -0.43313 -0.42966 -0.42149 -0.41399 -0.41210 -0.40281 -0.40075 -0.39940 -0.39485 -0.39083 -0.38953 -0.38591 -0.38141 -0.37711 -0.37332 -0.37150 -0.36801 -0.36551 -0.36290 -0.35847 -0.34791 -0.34194 -0.33261 -0.32893 -0.32548 -0.31466 -0.31325 -0.30502 -0.30323 -0.30207 -0.29151 -0.28682 -0.28216 -0.27354 -0.25056 -0.23996 -0.23186 -0.21887 -0.21139 -0.20468 -0.20152 -0.19786 -0.19458 -0.18606 -0.04330 -0.03994 -0.02727 -0.02700 -0.01745 0.02739 0.04042 0.05052 0.06486 0.06615 0.07657 0.08164 0.09223 0.09590 0.09920 0.10331 0.10688 0.11301 0.11538 0.11918 0.12138 0.12590 0.13008 0.13188 0.13737 0.13871 0.14443 0.15158 0.15532 0.15874 0.15923 0.16217 0.16474 0.16741 0.16986 0.17132 0.17592 0.17679 0.17884 0.18317 0.18538 0.18874 0.19137 0.19385 0.19898 0.20449 0.21092 0.21399 0.21560 0.22231 0.22761 0.22933 0.23028 0.24142 0.24533 0.24841 0.25071 0.25475 0.25978 0.26884 0.27645 0.28074 0.28815 0.28934 0.29344 0.29874 0.29966 0.30534 0.30790 0.30903 0.31596 0.32008 0.32361 0.32801 0.33350 0.34307 0.34491 0.35504 0.35706 0.36086 0.36209 0.36886 0.37390 0.37738 0.38080 0.38864 0.39492 0.39738 0.40761 0.40933 0.41459 0.41799 0.42340 0.43105 0.43448 0.43657 0.44836 0.45692 0.46260 0.47218 0.47403 0.48129 0.48747 0.49373 0.50357 0.51122 0.51456 0.52917 0.53100 0.54948 0.55382 0.55797 0.57214 0.57894 0.58794 0.60025 0.60279 0.61572 0.61896 0.62515 0.63693 0.64240 0.64832 0.66106 0.67548 0.68480 0.70725 0.72208 0.72765 0.74547 0.74869 0.76607 0.77803 0.78414 0.80297 0.80830 0.82304 0.82615 0.84129 0.84385 0.85219 0.86574 0.87339 0.87543 0.88145 0.89233 0.90351 0.90987 0.92100 0.92938 0.93150 0.94356 0.95938 0.96926 0.97823 0.98411 0.99083 0.99754 1.00207 1.02009 1.02487 1.04330 1.04614 1.06428 1.07413 1.07796 1.08884 1.09412 1.10490 1.11161 1.11707 1.12265 1.13060 1.13820 1.14130 1.14497 1.14873 1.15074 1.16451 1.17031 1.17756 1.17997 1.19502 1.20383 1.20884 1.21480 1.25636 1.27100 1.27617 1.30947 1.32263 1.35623 1.38158 1.40111 1.41389 1.44765 1.48665 1.59690 1.70800 1.73453 1.74555 1.77440 1.81140 22.30046 22.35441 22.42830 22.51256 22.51530 22.52560 22.53217 22.54983 22.55623 22.57265 22.59742 22.61247 22.61903 22.64541 22.65551 22.68781 22.69516 22.71860 22.72308 22.73978 22.80114 22.81743 31.52377 41.55707 41.56062 41.57122 41.57557 41.58137 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 O O O O O 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 -0.319256 -0.300090 -0.298353 -0.311561 -0.299267 -0.146811 -0.247849 0.403200 -0.396481 -0.607548 0.407846 -0.636194 -0.603743 -0.610385 0.561561 0.235622 0.214700 0.208297 -0.533961 -0.426160 -0.803996 0.215287 -0.343781 0.177025 -0.531433 -0.528371 -0.553873 -0.530291 0.298361 0.232411 0.235174 0.235614 0.227789 0.214521 0.261623 0.286369 0.260662 0.259966 0.268746 0.266605 0.237825 0.232709 0.246496 0.228910 0.252538 0.224987 0.250608 0.229752 0.223676 0.260964 0.220570 0.246816 0.255676 0.225967 0.220530 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.319256 -0.300090 -0.298353 -0.311561 -0.299267 -0.146811 0.050512 0.403200 0.071104 -0.144145 0.407846 -0.160050 -0.317374 -0.349723 0.561561 0.235622 0.214700 0.208297 -0.273995 -0.157413 -0.066858 0.215287 -0.097285 0.177025 0.175002 0.175665 0.174477 0.171882 0.00000 5.88861010e-01 1.61306221e+00 -5.79630792e-01 3.19212216e+02 -2.55728779e+01 2.84586355e+02 -2.27777933e+01 -2.54034718e+01 1.84793465e+02 -9.1686 -3.9611 0.0005 0.0006 0.0007 3.9167 15.3276 27.4267 30.8917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2533 27.3122 30.8734 44.3302 60.4237 69.3886 71.6684 94.2876 96.6398 101.9264 107.9775 117.3698 126.5297 143.2401 150.6209 158.1833 160.7805 169.2621 177.2295 178.9758 187.9950 198.2989 212.8216 247.0142 264.7917 275.9458 286.9133 293.1961 302.3256 315.9617 336.9067 349.7941 368.2970 404.2939 415.7405 427.9135 449.0203 479.0103 486.1762 495.1792 505.9324 540.6500 550.4702 562.7957 570.7890 586.4077 622.8846 645.3616 682.1211 697.1665 709.3963 718.8694 724.4318 746.0245 750.5472 762.8570 790.2647 844.1761 882.1418 884.3914 888.5775 899.8011 905.6030 930.5750 940.7587 948.5161 951.6836 961.3177 967.2165 971.5935 985.3185 1001.6980 1029.9908 1040.0683 1057.9971 1087.6275 1090.1986 1112.4222 1114.3454 1114.9566 1119.7227 1135.6914 1145.9555 1149.1334 1153.3756 1154.8363 1155.7714 1157.4175 1173.2947 1189.8802 1193.9260 1206.6015 1225.6786 1243.7497 1256.9788 1263.8876 1271.1586 1285.7750 1306.2696 1327.0329 1344.2769 1358.9491 1365.2845 1370.6960 1377.1008 1388.6396 1399.2419 1403.1105 1423.9558 1425.3977 1443.6516 1446.5316 1451.4865 1456.0308 1457.0172 1457.1837 1458.6717 1460.7285 1462.9580 1468.3219 1476.8477 1480.1921 1484.5983 1485.1526 1486.4979 1490.7431 1491.3099 1568.6174 1570.8198 1583.5054 1612.4950 1620.4574 2953.4411 2967.0250 2970.0083 2971.0294 2972.9098 2975.9861 2985.5139 3002.3108 3020.3876 3052.5665 3053.5463 3064.3675 3066.9077 3067.0966 3069.3651 3071.2054 3072.7101 3112.9994 3118.4464 3120.8820 3121.0012 3129.2177 3130.9433 3142.6870 3142.7161 3153.9277 3160.6006 5.3231 4.4748 4.3696 4.0998 4.0169 3.4761 3.5303 3.5771 4.2127 2.9321 3.1453 3.2151 3.4407 3.4142 1.4045 1.2546 1.2456 1.4330 1.6410 1.2246 1.7562 2.6463 3.9539 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