Gaussian 09 GINC-KIMIK2151 CBGUSER 000123879 EM64L-G09RevD.01 26-Aug-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 395.2991031999997 0 1 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28610.inp" -scrdir="/scratch/" chk=000123879.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 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 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 3 4 8 23 29 24 50 24 11 16 17 9 37 10 13 30 12 31 32 12 14 15 14 33 34 35 36 16 18 19 20 38 39 21 40 22 41 24 42 43 22 44 45 25 26 27 46 28 47 29 48 29 49 1.4506 1.4504 1.6955 1.7676 1.3395 1.3591 0.981 1.2229 1.3652 1.3786 1.448 1.4895 1.0262 1.5443 1.5442 1.0924 1.493 1.0964 1.0975 1.3789 1.4853 1.4238 1.5419 1.0984 1.0963 1.0951 1.0962 1.3992 1.4096 1.3996 1.5294 1.0961 1.0965 1.3995 1.0863 1.3977 1.0847 1.5134 1.096 1.0961 1.3931 1.0868 1.087 1.384 1.384 1.3949 1.0856 1.395 1.0854 1.3948 1.086 1.395 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 8 24 11 11 16 1 1 9 8 8 8 10 10 13 9 9 9 12 12 31 7 7 12 10 10 11 9 9 9 14 14 33 11 11 11 13 13 35 12 12 16 7 7 15 7 7 7 20 20 38 15 15 21 16 16 22 17 17 17 24 24 42 18 18 22 19 19 21 1 1 25 5 5 6 23 23 27 23 23 28 25 25 29 26 26 29 2 2 27 1 1 1 1 1 1 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 8 23 8 23 23 50 16 17 17 9 37 37 10 13 30 13 30 30 12 31 32 31 32 32 12 14 14 11 15 15 14 33 34 33 34 34 13 35 36 35 36 36 16 18 18 15 19 19 20 38 39 38 39 39 21 40 40 22 41 41 24 42 43 42 43 43 22 44 44 21 45 45 25 26 26 6 20 20 27 46 46 28 47 47 29 48 48 29 49 49 27 28 28 120.2048 109.5321 107.9614 108.6478 106.9524 101.9859 111.8553 109.7025 125.3614 124.9345 119.6894 120.7644 118.0437 109.4346 109.1935 110.0401 112.5866 106.4927 109.0525 111.8374 110.4944 108.8847 110.2591 107.8227 107.3926 108.558 124.8899 126.5347 122.5453 130.0921 107.3532 113.5111 108.1344 110.6861 108.6571 108.979 106.6223 109.8266 111.4811 109.4644 108.8509 109.7208 107.4548 106.9685 134.3672 118.6642 107.4169 129.9914 122.5917 113.4781 108.3748 108.0229 110.6723 110.4829 105.4549 119.2933 120.787 119.9197 117.6366 122.0455 120.3171 113.512 109.7679 109.6216 107.771 107.8937 108.1158 120.7789 119.5198 119.7013 121.0351 119.4048 119.56 119.2095 119.2181 121.5724 122.9243 111.4284 125.6294 119.2204 121.9294 118.8481 119.2146 122.0967 118.6857 119.996 120.0333 119.9706 119.9913 120.0321 119.9765 120.0019 119.9927 120.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3 3 4 4 23 23 3 3 4 4 8 8 50 50 16 16 17 17 11 11 17 17 11 11 11 16 16 16 1 1 1 37 37 37 8 8 8 13 13 13 30 30 30 8 8 8 10 10 10 30 30 30 9 9 31 31 32 32 7 7 14 14 7 7 7 12 12 12 10 10 11 11 9 9 9 33 33 33 34 34 34 12 12 18 18 12 12 16 16 7 7 15 15 7 7 7 38 38 38 39 39 39 15 15 40 40 16 16 41 41 17 17 42 42 43 43 18 18 44 44 1 1 26 26 1 1 25 25 23 23 46 46 23 23 47 47 25 25 48 48 26 26 49 49 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 8 8 8 8 8 23 23 23 23 23 23 24 24 11 11 11 11 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 9 37 9 37 9 37 25 26 25 26 25 26 6 20 12 14 12 14 15 19 15 19 20 38 39 20 38 39 10 13 30 10 13 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 11 15 11 15 11 15 10 15 10 15 13 35 36 13 35 36 16 18 16 18 11 35 36 11 35 36 11 35 36 7 19 7 19 21 40 21 40 22 41 22 41 24 42 43 24 42 43 24 42 43 22 44 22 44 21 45 21 45 5 6 5 6 5 6 19 45 19 45 27 46 27 46 28 47 28 47 29 48 29 48 29 49 29 49 2 28 2 28 2 27 2 27 -54.1942 140.0595 172.7191 6.9729 59.9987 -105.7475 -154.6501 25.3423 -23.9796 156.0128 90.0017 -90.0059 -0.5495 -179.0884 -0.28 -178.8452 179.2672 0.7019 0.1148 -179.8552 -179.4347 0.5953 90.5186 -146.1251 -32.3367 -90.0015 33.3548 147.1432 117.9412 -118.4113 1.252 -75.9285 47.7191 167.3823 80.3618 -42.8696 -160.5882 -41.2632 -164.4946 77.7867 -160.7279 76.0408 -41.6779 -64.8223 174.5416 58.0912 56.9396 -63.6965 179.8531 174.9063 54.2702 -62.1801 15.0683 -166.197 138.4328 -42.8326 -104.6079 74.1267 179.3144 0.3286 -2.1502 178.8639 -166.4803 -45.7505 72.9979 15.2125 135.9424 -105.3093 -179.1383 0.7472 -0.2558 179.6297 -41.5392 -163.8445 78.8273 78.8015 -43.5037 -160.832 -165.3873 72.3075 -45.0208 0.0884 -179.9389 -179.8183 0.1544 179.9951 0.037 -0.1297 179.9122 179.8786 0.2122 -0.0873 -179.7538 -177.418 -56.7511 61.8628 60.4938 -178.8393 -60.2255 -55.9286 64.7383 -176.6479 0.0449 -179.9799 -179.9967 -0.0215 -0.0031 -179.9118 179.6694 -0.2394 178.529 0.038 56.7427 -121.7484 -59.7829 121.726 0.0228 179.9314 -179.9523 -0.0437 179.991 -0.5421 -0.0013 179.4656 -179.9898 -0.6319 0.0025 179.3604 0.0006 179.8814 -179.4828 0.3979 -0.003 179.8667 -179.3829 0.4867 -179.9636 -0.0012 0.1556 -179.882 179.9648 0.0023 0.095 -179.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123927 LenC2= 19312 LenP2D= 58518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.65D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00224 0.00354 0.00404 0.00442 0.00515 0.00563 0.00701 0.01098 0.01240 0.01446 0.01610 0.01682 0.01877 0.01929 0.02011 0.02031 0.02059 0.02077 0.02100 0.02128 0.02137 0.02146 0.02151 0.02155 0.02168 0.02185 0.02197 0.02227 0.02233 0.02289 0.02756 0.03015 0.03242 0.03722 0.04192 0.04293 0.04440 0.04620 0.04877 0.05267 0.05297 0.05457 0.05485 0.05911 0.06637 0.07808 0.08205 0.08681 0.08955 0.09152 0.09232 0.09427 0.09516 0.10103 0.10784 0.11403 0.12682 0.12991 0.13167 0.13422 0.14560 0.15677 0.15790 0.15958 0.15975 0.15991 0.15999 0.16000 0.16018 0.16087 0.16277 0.17284 0.19176 0.19961 0.21474 0.21769 0.21978 0.22066 0.22081 0.22607 0.22944 0.24064 0.24189 0.24539 0.24701 0.24920 0.24995 0.25004 0.25192 0.25377 0.25932 0.27158 0.27453 0.28107 0.28349 0.29459 0.30850 0.32458 0.32964 0.33813 0.33906 0.33987 0.34059 0.34106 0.34114 0.34121 0.34137 0.34220 0.34316 0.34792 0.35157 0.35188 0.35241 0.35252 0.35288 0.35299 0.35341 0.35424 0.35854 0.38606 0.38698 0.39544 0.41401 0.42603 0.42886 0.43494 0.44729 0.45126 0.45509 0.45739 0.46143 0.46520 0.46729 0.46993 0.47943 0.48164 0.50072 0.50692 0.51239 0.54000 0.59181 0.93469 0.94356 RFO step: Lambda=-1.90465405D-08. 1 2 0.00134217 0.00000089 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.09062 3.07875 3.55100 3.55812 2.65421 2.64685 1.88241 2.36456 2.66828 2.65775 2.76821 2.83418 1.97045 2.93790 2.93564 2.08936 2.85541 2.09139 2.09651 2.64144 2.84582 2.73828 2.93505 2.09226 2.08597 2.09432 2.09692 2.72392 2.68146 2.66854 2.92453 2.08639 2.08364 2.66308 2.07080 2.66622 2.07079 2.86180 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2.09432 2.09693 2.72394 2.68146 2.66855 2.92456 2.08641 2.08365 2.66309 2.07081 2.66623 2.07080 2.86181 2.08998 2.09048 2.69423 2.07039 2.07063 2.65597 2.65384 2.66714 2.06747 2.66907 2.06824 2.66113 2.06588 2.65864 2.06591 2.14574 1.91940 1.85195 1.83798 1.88862 1.78884 1.91029 1.89159 2.20506 2.18422 1.98498 1.79173 1.94660 1.97350 1.86805 1.87029 1.94051 1.90378 1.90545 1.91647 1.90767 1.89711 1.95334 1.93841 1.84899 1.91253 2.17563 2.19458 2.14394 2.26777 1.87146 1.96339 1.87615 1.90824 1.91380 1.91368 1.88677 1.91337 1.95006 1.93381 1.90380 1.90823 1.85333 1.86807 2.33736 2.07775 1.88103 2.26912 2.13298 1.95259 1.90996 1.90705 1.91705 1.91865 1.85600 2.07647 2.10487 2.10184 2.05112 2.12870 2.10333 1.95197 1.93747 1.93211 1.89665 1.89659 1.84539 2.11318 2.08996 2.08004 2.11487 2.08440 2.08391 2.06231 2.05902 2.16136 2.13364 1.93943 2.21012 2.06114 2.10575 2.11607 2.06149 2.09736 2.12403 2.06312 2.12338 2.09667 2.06287 2.12319 2.09710 2.06281 2.06408 2.15626 -0.06794 2.03764 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0.00045 3.12128 0.00227 0.01414 -3.10487 -3.12136 -0.00554 -0.01416 3.10166 -0.00181 -3.13895 3.11706 -0.02009 0.00185 3.13679 -3.11356 0.02139 3.14052 -0.01023 -0.00545 3.12698 -3.14055 0.01021 0.00759 -3.12483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.006029 0.001342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.334443e-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 1 1 1 1 2 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 25 25 26 26 27 27 28 28 3 4 8 23 29 24 50 24 11 16 17 9 37 10 13 30 12 31 32 12 14 15 14 33 34 35 36 16 18 19 20 38 39 21 40 22 41 24 42 43 22 44 45 25 26 27 46 28 47 29 48 29 49 1.6355 1.6292 1.8791 1.8829 1.4045 1.4007 0.9961 1.2513 1.412 1.4064 1.4649 1.4998 1.0427 1.5547 1.5535 1.1056 1.511 1.1067 1.1094 1.3978 1.5059 1.449 1.5532 1.1072 1.1038 1.1083 1.1096 1.4414 1.419 1.4121 1.5476 1.1041 1.1026 1.4092 1.0958 1.4109 1.0958 1.5144 1.106 1.1062 1.4257 1.0956 1.0957 1.4055 1.4043 1.4114 1.0941 1.4124 1.0945 1.4082 1.0932 1.4069 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 8 24 11 11 16 1 1 9 8 8 8 10 10 13 9 9 9 12 12 31 7 7 12 10 10 11 9 9 9 14 14 33 11 11 11 13 13 35 12 12 16 7 7 15 7 7 7 20 20 38 15 15 21 16 16 22 17 17 17 24 24 42 18 18 22 19 19 21 1 1 25 5 5 6 23 23 27 23 23 28 25 25 29 26 26 29 2 2 27 1 1 1 1 1 1 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 4 8 23 8 23 23 50 16 17 17 9 37 37 10 13 30 13 30 30 12 31 32 31 32 32 12 14 14 11 15 15 14 33 34 33 34 34 13 35 36 35 36 36 16 18 18 15 19 19 20 38 39 38 39 39 21 40 40 22 41 41 24 42 43 42 43 43 22 44 44 21 45 45 25 26 26 6 20 20 27 46 46 28 47 47 29 48 48 29 49 49 27 28 28 122.9429 109.9616 106.1075 105.3183 108.2049 102.5023 109.4511 108.3808 126.34 125.1469 113.735 102.6597 111.5367 113.0716 107.0358 107.1553 111.1879 109.0707 109.1783 109.8068 109.3034 108.6982 111.9157 111.0613 105.938 109.5785 124.6537 125.7423 122.8387 129.9323 107.2285 112.4971 107.4965 109.3337 109.6497 109.645 108.104 109.6278 111.7305 110.7995 109.0802 109.3326 106.1879 107.0315 133.9215 119.0466 107.7755 130.011 122.2109 111.8734 109.4298 109.2705 109.8381 109.9306 106.3422 118.973 120.5999 120.4267 117.5205 121.9654 120.5118 111.8407 111.0068 110.701 108.6698 108.6686 105.7335 121.076 119.7463 119.1774 121.173 119.4279 119.3988 118.1642 117.9704 123.8371 122.2473 111.122 126.6307 118.0949 120.6505 121.2416 118.1141 120.1699 121.6991 118.2072 121.6616 120.1307 118.1947 121.6498 120.1543 118.1903 118.2631 123.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 4 4 23 23 3 3 4 4 8 8 50 50 16 16 17 17 11 11 17 17 11 11 11 16 16 16 1 1 1 37 37 37 8 8 8 13 13 13 30 30 30 8 8 8 10 10 10 30 30 30 9 9 31 31 32 32 7 7 14 14 7 7 7 12 12 12 10 10 11 11 9 9 9 33 33 33 34 34 34 12 12 18 18 12 12 16 16 7 7 15 15 7 7 7 38 38 38 39 39 39 15 15 40 40 16 16 41 41 17 17 42 42 43 43 18 18 44 44 1 1 26 26 1 1 25 25 23 23 46 46 23 23 47 47 25 25 48 48 26 26 49 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 8 8 8 8 8 23 23 23 23 23 23 24 24 11 11 11 11 16 16 16 16 17 17 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 9 37 9 37 9 37 25 26 25 26 25 26 6 20 12 14 12 14 15 19 15 19 20 38 39 20 38 39 10 13 30 10 13 30 12 31 32 12 31 32 12 31 32 14 33 34 14 33 34 14 33 34 11 15 11 15 11 15 10 15 10 15 13 35 36 13 35 36 16 18 16 18 11 35 36 11 35 36 11 35 36 7 19 7 19 21 40 21 40 22 41 22 41 24 42 43 24 42 43 24 42 43 22 44 22 44 21 45 21 45 5 6 5 6 5 6 19 45 19 45 27 46 27 46 28 47 28 47 29 48 29 48 29 49 29 49 2 28 2 28 2 27 2 -3.8136 116.8352 -138.1894 -17.5407 108.6987 -130.6525 -165.3173 12.8215 -31.6222 146.5167 79.3417 -102.5194 -0.3711 179.6781 -0.7191 -178.971 -176.6929 5.0553 0.7113 -179.8814 176.7451 -3.8476 94.7705 -143.2657 -27.2001 -80.5555 41.4083 157.4739 83.2042 -154.0171 -37.0054 -32.3209 90.4578 -152.5305 72.3696 -50.757 -165.9526 -48.0706 -171.1972 73.6072 -168.521 68.3524 -46.8432 -61.2619 177.9292 60.807 62.6803 -58.1286 -175.2508 -176.9328 62.2582 -54.8639 18.9716 -160.7463 140.5471 -39.1708 -101.2819 79.0001 -179.3437 0.4299 -1.1154 178.6582 -169.6535 -48.606 69.5863 12.3759 133.4234 -108.3842 179.7634 0.022 0.0115 -179.7299 -41.988 -164.6232 79.6568 77.5771 -45.058 -160.7781 -163.8804 73.4844 -42.2356 -0.4458 -179.9093 179.3411 -0.1223 179.8203 0.0458 0.1031 -179.6714 -179.2411 0.2037 0.0918 179.5365 178.9305 -59.5139 57.5913 57.2011 178.7568 -64.138 -59.4783 62.0773 179.1826 -0.0607 -179.8685 179.7142 -0.0936 -0.0458 179.7689 -179.499 0.3157 178.0668 -1.8813 55.1734 -124.7747 -59.4269 120.625 0.0319 -179.7828 179.8408 0.0261 178.8395 0.1366 0.8185 -177.8844 -178.8503 -0.3209 -0.8257 177.7037 -0.1053 -179.8506 178.5896 -1.1558 0.1192 179.7313 -178.3864 1.2256 179.9365 -0.5844 -0.3141 179.165 -179.944 0.5773 0.4379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.2991031999997 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.874938 0.000000 1.450565 6.471086 0.000000 1.450379 6.448608 2.514880 0.000000 10.272492 11.541928 11.125580 10.764519 0.000000 9.464065 11.295388 10.478471 9.669530 2.269210 0.000000 6.250458 9.666900 6.893057 6.764342 4.863295 4.302465 0.000000 1.695514 6.444468 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5.794993 3.376185 4.358561 5.566930 4.066601 4.088622 2.754906 1.104070 5.183888 2.930796 2.184888 5.261375 4.317163 8.790859 2.766141 8.840304 9.807316 9.935627 10.806132 10.827310 7.201436 6.397159 6.407465 5.967365 6.222592 4.032221 4.044356 5.339554 0.000000 6.933830 10.669113 7.863529 7.103095 4.070634 2.828913 2.104216 5.155063 5.155048 5.242737 2.715864 4.044438 4.297467 2.747282 4.376750 3.402691 1.102615 5.719421 4.168287 2.184989 6.189719 5.543062 7.780572 2.784761 7.822011 8.692094 8.794584 9.577657 9.588583 6.194259 6.023465 5.841803 4.751951 4.768793 2.519124 2.637143 4.651171 1.766295 0.000000 5.699612 11.645509 5.417359 5.752606 8.769214 8.661300 4.491003 5.235396 4.745169 3.243825 4.263496 2.983632 5.634016 5.568192 2.190281 3.466856 5.899995 1.095821 3.979216 6.540390 2.179665 3.461536 7.540129 8.005919 8.373948 8.199423 9.744991 9.596325 10.250577 5.294926 2.841701 3.407453 5.691740 6.663404 6.312289 6.138914 4.767033 6.183212 6.557057 0.000000 8.372011 13.484211 8.951750 8.133188 5.088044 4.609699 2.900255 7.029693 6.876964 6.006842 4.225544 4.519970 6.714907 5.481273 3.498581 2.198491 2.968569 3.979190 1.095815 3.356790 3.464231 2.182066 9.847360 4.217855 10.107186 10.838893 11.360783 12.017509 12.216078 7.915199 6.380178 6.459222 6.922790 7.617632 5.624052 5.754660 6.217359 2.459749 4.000142 5.074904 0.000000 8.171030 12.103738 8.671946 8.659653 2.621679 3.185054 2.772911 6.355921 5.728351 5.495629 3.300605 4.357546 4.674289 3.510921 4.569703 3.699847 2.201221 5.776371 4.337953 1.105971 6.188663 5.577093 9.139665 2.142167 9.492880 9.785292 10.467615 10.734234 11.015194 6.611637 6.456367 5.619809 4.515176 5.329619 2.798407 4.132578 6.066547 3.108887 2.553467 6.585110 4.216382 0.000000 8.788193 13.260728 9.281962 9.021341 2.654183 3.165035 2.753748 7.097171 6.576441 5.995277 3.838673 4.621310 5.842065 4.600299 4.263468 3.087102 2.197533 5.214893 3.145367 1.106229 5.231321 4.336978 9.995686 2.142343 10.334016 10.768471 11.430866 11.825969 12.094844 7.538252 6.776698 6.173800 5.757313 6.645311 4.199561 5.134871 6.589909 2.561890 3.106014 6.180218 2.785823 1.763641 0.000000 7.871696 13.836437 7.791265 7.579436 8.841417 8.762417 5.282701 7.320472 6.990210 5.542354 5.699233 4.786373 7.649551 7.184606 3.431921 3.896961 6.381419 2.172190 3.452367 6.869395 1.095600 2.180833 9.723818 8.154366 10.377751 10.528211 11.777717 11.911535 12.440246 7.681845 5.258383 5.733854 7.712691 8.707035 7.766612 7.676584 6.633470 6.302601 7.281281 2.507807 4.354335 7.223980 6.207969 0.000000 8.969556 14.633911 9.256348 8.585137 7.282811 7.091879 4.701477 8.024908 7.812373 6.578634 5.683576 5.344765 8.065769 7.149849 3.928108 3.411546 5.282918 3.451682 2.170352 5.626732 2.183351 1.095727 10.689834 6.609194 11.110306 11.642448 12.468782 12.946331 13.283841 8.718977 6.610241 6.904765 8.191352 9.082261 7.499900 7.526995 7.199025 4.885662 6.301606 4.354141 2.505655 6.290351 4.852039 2.497720 0.000000 2.941117 4.596557 4.442049 2.753793 11.336234 9.972908 7.278986 3.510555 4.922013 5.970637 6.382947 6.430941 5.581248 5.870700 7.385311 7.854614 7.921147 8.150544 8.965631 9.264530 9.211837 9.578605 2.177188 10.117909 1.094061 3.460780 2.188778 3.947140 3.424744 5.081220 5.801491 6.896914 6.614019 5.239841 6.776212 5.135740 3.696486 8.227326 7.341422 8.099231 9.492842 9.212699 9.920707 9.920569 10.510156 0.000000 2.926596 4.601905 2.523765 4.337179 12.250852 11.657772 8.257174 3.929188 4.137767 5.185858 6.915973 6.477720 5.089742 6.358094 7.697188 8.688812 9.269477 8.251512 10.008513 10.194591 9.615814 10.407828 2.171370 11.349860 3.457848 1.094457 3.946884 2.194824 3.427409 3.302529 4.998395 5.481273 5.552454 4.754868 7.177920 6.322748 4.843998 9.960550 8.889633 7.771981 10.810017 9.731044 10.695853 10.186875 11.468573 4.344219 0.000000 5.023952 2.636742 6.212360 5.171910 12.949055 11.559955 9.399812 5.576058 6.773191 8.067772 8.441946 8.643241 7.153452 7.603743 9.737288 10.154364 9.861546 10.585170 11.316929 11.103498 11.693747 12.027541 3.423112 11.791889 2.192477 3.945977 1.093215 3.458737 2.173397 6.689076 8.010733 8.859686 8.106086 6.472356 8.316299 6.826532 5.999738 10.232749 9.106553 10.510678 11.774517 10.945154 11.889167 12.428547 12.973141 2.552732 5.039735 0.000000 5.021071 2.637336 5.030212 6.167420 13.760369 13.044237 10.181008 5.853571 6.232314 7.512100 8.856848 8.684102 6.781418 7.990073 9.982187 10.818200 10.978062 10.670002 12.165520 11.894720 12.021399 12.704152 3.422955 12.867960 3.946370 2.193281 3.459112 1.093228 2.172484 5.467950 7.456727 7.815238 7.270699 6.089803 8.650294 7.762288 6.772216 11.675885 10.398460 10.267944 12.865381 11.389022 12.547961 12.649295 13.767407 5.039949 2.561221 4.341838 0.000000 11.408036 14.785786 12.091416 11.711500 0.996131 2.402970 5.738226 9.567282 9.146672 8.994426 6.626418 7.753018 7.986232 6.702270 7.696752 6.485254 4.500731 8.755800 6.490584 3.274328 8.751105 7.713873 12.227083 1.970618 12.334399 12.950594 13.179003 13.758196 13.834035 10.048865 9.909046 9.158732 7.886607 8.423306 5.861056 6.976071 9.182505 4.670747 4.675049 9.708947 5.788374 3.543913 3.564902 9.705484 8.016647 11.935667 13.027287 13.456546 14.436706 0.000000 0.2482683 0.0649123 0.0556272 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= 316 317 319 320 320 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123927 LenC2= 18803 LenP2D= 56511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.08D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 309 309 309 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1718.38014386684 -1718.34048350889 0.039660357951 -1718.93422757496 -0.593744066072 -1718.58911157972 0.345115995246 -1719.11797426349 -0.528862683776 -1719.16976479038 -0.051790526888 -1719.17862470293 -0.008859912544 -1719.18051050350 -0.001885800575 -1719.18061081792 -0.000100314419 -1719.18061613472 -0.000005316802 -1719.18067136531 -0.000055230590 -1719.18067147050 -0.000000105191 -1719.18067178251 -0.000000312009 -1719.18067212716 -0.000000344645 -1719.18067215697 -0.000000029812 -1719.18067215861 -0.000000001644 -1719.18067215882 -0.000000000204 -1719.18067215890 -0.000000000084 -1719.18067216 18 1.714649566372e+03 -9.820426210133e+03 3.491831419008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700486745. IVT= 371570 IEndB= 371570 NGot= 2818572288 MDV= 1137911284 LenX= 1137911284 LenY= 1137795243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.26335566e-01 -2.37274133e+00 1.36901326e+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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038446564 -0.099044943 0.050311327 0.026233897 -0.033752773 0.017270399 0.029149202 0.145587795 0.095975054 0.015726210 -0.000983837 -0.178882680 -0.006274422 -0.004910285 0.028575023 -0.001015618 -0.012628776 -0.044136561 -0.025230244 -0.024172632 -0.012013024 -0.034302119 -0.015929273 0.015044099 -0.011664643 0.003461191 -0.015712966 -0.005056997 -0.000753985 0.005350305 0.018384345 0.002460640 0.007008724 0.018655230 0.003813464 0.003652448 -0.001571341 -0.000700811 0.006046083 0.003818304 0.004156538 0.002132028 0.007424138 0.024569821 0.009309317 -0.021524415 -0.007574719 -0.006430485 0.000282462 -0.003920417 -0.012070441 0.004036870 0.005479479 0.002452571 -0.004720446 -0.004039957 -0.001825077 -0.002419526 -0.000706953 0.001303596 0.012051328 0.015340930 0.007674396 -0.016383395 -0.009789778 -0.007139154 0.013655934 -0.015219203 0.011665133 0.011985412 0.024766533 0.015221029 0.001310579 -0.011676895 -0.010409919 0.004627226 0.001665818 0.014607310 0.003918167 -0.012013745 -0.008313141 0.005197880 -0.000999000 0.014725383 -0.023434753 0.031033276 -0.014845251 0.009230126 0.001634901 -0.000174156 0.005690675 0.003928470 -0.001246556 0.002793162 0.003227103 0.009243712 -0.001962287 -0.000144515 0.006062012 0.006369202 -0.001157784 -0.001576227 -0.001217152 -0.007984251 0.000466512 0.002757972 -0.005561006 -0.008848591 0.005355596 0.005837501 -0.000511453 -0.004676319 -0.000764655 -0.003097018 0.001991363 -0.005234974 -0.002322189 0.004490656 0.004348629 0.002309818 -0.004740110 -0.005118835 -0.002893131 0.001817802 -0.000355104 0.007147306 -0.002682668 0.002311433 0.006721968 -0.001969255 0.005557329 0.001166404 -0.005828909 0.001021050 -0.001223722 -0.001873425 0.003604270 -0.005845068 -0.000892926 0.007198410 0.000548653 0.002449170 -0.004993479 -0.002583157 0.002576768 -0.000783881 0.005454441 -0.004092142 -0.010088111 -0.005345085 0.178882680 0.025121652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1719.26941745747 -1719.26943081683 -0.000013359360 -1719.26942957338 0.000001243444 -1719.26943090794 -0.000001334559 -1719.26943094987 -0.000000041928 -1719.26943095888 -0.000000009009 -1719.26943096101 -0.000000002131 -1719.26943096122 -0.000000000209 -1719.26943096113 0.000000000085 -1719.26943096 9 1.711888863515e+03 -9.638728013696e+03 3.403344149748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1700486745. IVT= 371570 IEndB= 371570 NGot= 2818572288 MDV= 1137911284 LenX= 1137911284 LenY= 1137795243 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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22.582863 22.585046 22.601938 22.620093 22.629860 22.644233 22.653945 22.684633 22.692374 22.695301 22.731696 22.772694 22.831884 31.459859 31.561853 41.429320 41.435949 41.441596 41.506052 52.968220 191.642213 121.098166 37.167779 29.116107 29.117196 29.118822 29.118922 22.044965 22.047310 15.958068 15.957863 15.953392 15.958177 15.959449 15.954936 15.954912 15.954596 15.954867 15.954625 15.955196 15.952993 15.956929 15.957439 15.956292 15.954893 15.952077 15.952863 15.956435 15.954958 15.956277 18.407283 17.469179 17.475776 17.476825 3.666291 2.511351 2.552194 2.853209 1.798921 2.839984 1.853807 1.581381 1.534544 1.553925 1.637670 1.842878 1.636804 1.538445 1.647867 1.638652 1.661066 2.324817 1.758797 1.514300 1.557539 1.908691 1.777850 1.574763 1.446504 1.450831 1.656901 1.427841 1.686438 1.522850 1.555431 1.648329 1.777411 1.653397 1.318971 1.379794 2.034764 1.513972 1.197898 1.553488 1.867480 1.489634 1.562671 1.745170 1.513987 1.439180 1.695357 1.455266 1.435361 1.467568 2.058957 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6.418229 13.861626 13.835780 13.859920 29.760542 57.406391 57.409500 57.404694 57.405120 57.413314 57.407249 57.407234 57.411599 57.396824 57.403361 57.410422 57.402537 57.384383 57.392716 57.392129 57.388771 57.394112 57.400652 57.384227 57.388962 57.389629 80.072705 80.071826 105.855005 105.854646 105.852688 105.843043 135.434977 495.419842 1.711888863515D+03 PT45120.300S 2017-08-26T19:34:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S F 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 H H H H H H H H H H H H H H H H H H H H H 1.153593 -0.158982 -0.531614 -0.563024 -0.392853 -0.216709 -0.195822 -0.697419 -0.058806 -0.505863 0.157473 0.121832 -0.421444 -0.525548 0.159349 0.202547 -0.441130 -0.427671 -0.381550 -0.490952 -0.256049 -0.239569 -0.115069 0.169997 -0.218024 -0.190982 -0.353701 -0.376788 0.327265 0.258558 0.251910 0.216375 0.221197 0.229578 0.233076 0.229260 0.359192 0.254322 0.249690 0.239103 0.236302 0.259944 0.278551 0.227539 0.227221 0.288738 0.286791 0.268299 0.268371 0.383498 0.00000 -18.77090 -14.04901 -14.03818 -10.05691 -10.02022 -9.97185 -9.95894 -9.95415 -9.95398 -9.95317 -9.94845 -9.94837 -9.93951 -9.93756 -9.93487 -9.92210 -9.91611 -9.90689 -9.90545 -9.90233 -9.89994 -9.89985 -9.89910 -9.89524 -7.89707 -5.91692 -5.91526 -5.91421 -1.12578 -1.03339 -0.98043 -0.95381 -0.90863 -0.88688 -0.84291 -0.82591 -0.77461 -0.75852 -0.73773 -0.72720 -0.72434 -0.70793 -0.68402 -0.67054 -0.65344 -0.63905 -0.62422 -0.60063 -0.58845 -0.56660 -0.55888 -0.55557 -0.53079 -0.52645 -0.51432 -0.49669 -0.48552 -0.47910 -0.46798 -0.46378 -0.45552 -0.44458 -0.44405 -0.43433 -0.43161 -0.42525 -0.42127 -0.41659 -0.41446 -0.40624 -0.40154 -0.39565 -0.39497 -0.39239 -0.38931 -0.38063 -0.37846 -0.36951 -0.36773 -0.36185 -0.35670 -0.35131 -0.34959 -0.34180 -0.33423 -0.33130 -0.32578 -0.31715 -0.30994 -0.29963 -0.29294 -0.29095 -0.28388 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74106 1.22733 0.97831 1.00450 1.14466 0.59564 1.79747 1.79627 1.79655 0.20991 0.20948 0.20779 0.69732 0.68676 0.70805 0.52012 0.47548 0.26925 1.13099 0.86131 1.02695 0.91657 1.18759 1.30393 1.42386 0.39061 0.45315 0.49841 1.13286 0.85891 0.97879 1.01744 1.23049 1.05822 0.97283 0.49843 0.41249 0.37248 1.13288 0.85888 0.98080 1.01483 1.22798 1.19087 0.83931 0.50213 0.47986 0.30294 1.13238 0.85936 0.95552 0.88895 1.14226 1.11607 1.18432 0.37681 0.33490 0.41879 1.13255 0.85915 0.97810 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0.15649 0.11573 0.22817 1.17432 0.81411 0.74526 0.53230 0.88780 0.92734 0.82026 0.14380 0.08340 0.23580 1.17423 0.81417 0.72840 0.63449 0.90395 0.87693 0.91386 0.16014 0.13594 0.14612 1.17440 0.81416 0.75189 0.52779 0.87848 0.93005 0.79925 0.03742 0.14362 0.19431 1.17441 0.81415 0.75244 0.53993 0.89828 0.90333 0.80082 0.14764 -0.01645 0.22170 1.17444 0.81393 0.75052 0.57363 0.80884 0.83826 0.92822 -0.00193 0.12596 0.00942 1.17471 0.81398 0.81132 0.23899 0.75766 0.86023 0.79651 0.13562 0.13968 0.08158 1.17439 0.81408 0.75745 0.53470 0.88701 0.80843 0.91445 0.11595 0.07537 0.11606 1.17439 0.81407 0.75608 0.54364 0.86134 0.83894 0.91098 0.01086 0.16745 0.13869 1.17435 0.81416 0.75310 0.54179 0.87202 0.85060 0.90555 0.08427 0.20205 0.14378 1.17435 0.81416 0.75267 0.54228 0.89518 0.82977 0.90379 0.14392 0.14458 0.14038 1.17456 0.81399 0.78641 0.31627 0.73148 0.79664 0.94815 0.05257 0.10254 -0.05946 0.51330 0.21715 0.50894 0.23461 0.51059 0.26605 0.51204 0.26800 0.51289 0.25917 0.51214 0.26434 0.51013 0.24098 0.48617 0.18505 0.51150 0.23500 0.51379 0.23519 0.51576 0.24637 0.51615 0.25024 0.50506 0.22829 0.50421 0.21120 0.51612 0.26206 0.51611 0.26275 0.50676 0.20907 0.50493 0.20210 0.50749 0.22249 0.50755 0.22250 0.47193 0.14699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S F 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 H H H H H H H H H H H H H H H H H H H H H 0.934052 -0.193368 -0.532937 -0.530462 -0.409343 -0.232912 -0.239404 -0.536172 -0.150791 -0.528218 0.169900 0.130225 -0.410751 -0.510832 0.145824 0.211059 -0.434255 -0.416443 -0.364383 -0.488227 -0.251359 -0.236250 -0.021281 0.189718 -0.197896 -0.216447 -0.341673 -0.341073 0.336842 0.269548 0.256451 0.223362 0.219961 0.227943 0.223529 0.248885 0.328782 0.253496 0.251019 0.237872 0.233611 0.266657 0.284581 0.221813 0.221140 0.284170 0.292971 0.270028 0.269953 0.381085 0.00000 -5.80122244e-01 -1.86712126e+00 1.12239599e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4745 -4.7457 2.8528 5.7302 -167.3666 -184.5496 -177.1155 -0.3228 2.7157 -0.1801 8.9773 -8.2057 -0.7716 -0.3228 2.7157 -0.1801 -213.5064 -68.8176 29.4669 -119.5159 -59.7112 25.4689 30.0729 -29.3043 45.4970 57.3866 -17901.4589 -4116.9586 -1153.7990 303.5669 565.4316 -417.4602 -79.9124 235.1638 160.5865 -3551.4150 -3130.7863 -1013.9684 -94.9606 -93.2302 -305.8434 0 -1719.269431 7.191E-9 8.147E-6 6.6743948,-6.1007339,-0.5736609,-0.2400155,2.0190385,-0.1339148 C01 [X(C21H21F1N2O4S1)] -0.5801222 -1.8671213 1.122396 @ 0.000002292 0.000016210 0.000010563 -0.000007189 0.000007520 0.000001119 -0.000001126 -0.000008695 -0.000003788 -0.000000187 -0.000005154 0.000007405 0.000007302 -0.000002762 -0.000002722 0.000004143 0.000002745 -0.000002872 0.000006372 -0.000004913 -0.000012153 -0.000005317 -0.000041902 0.000011079 0.000014053 0.000032454 -0.000025190 -0.000020142 -0.000003610 0.000002336 -0.000011084 0.000008104 -0.000002317 -0.000002837 0.000000088 0.000003071 0.000003077 0.000003842 0.000000967 0.000002677 0.000000264 -0.000005235 0.000005508 -0.000005648 -0.000000115 -0.000003731 -0.000007285 0.000005796 -0.000007500 0.000007633 -0.000004035 0.000003963 0.000002111 0.000002706 -0.000007523 0.000001155 0.000002258 0.000007838 -0.000008482 0.000005950 -0.000002002 0.000000740 0.000005584 0.000000146 0.000000124 -0.000003169 -0.000010895 0.000009139 -0.000021056 -0.000014127 -0.000000071 -0.000012161 -0.000005427 -0.000000573 -0.000001867 -0.000001090 -0.000014317 0.000018685 -0.000000259 0.000006646 -0.000003152 0.000011587 0.000015098 0.000003084 0.000007930 -0.000016758 0.000007595 0.000014618 -0.000010360 0.000009776 0.000006961 -0.000001464 0.000002947 -0.000000685 -0.000000510 0.000009475 0.000003799 0.000004567 -0.000002018 0.000004426 -0.000003201 0.000001224 0.000001059 -0.000000751 -0.000004004 -0.000000954 -0.000002464 -0.000004525 0.000001050 0.000017167 0.000006441 -0.000002391 -0.000002720 -0.000008950 0.000007176 0.000002301 -0.000004721 0.000001144 0.000000756 0.000002530 -0.000000707 -0.000000659 -0.000002946 -0.000004771 0.000000015 -0.000001825 -0.000006196 -0.000000382 -0.000002844 0.000000721 0.000002399 0.000002582 -0.000001071 0.000000836 -0.000002006 -0.000002186 -0.000000486 0.000004833 -0.000000924 -0.000001882 0.000008939 0.000000844 0.000002607 -0.000002067 0.000001975 0.000000191 0.000004638 -0.000000337 0.000000336 -0.000005844 395.2991031999997 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000123879 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H21FN2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.2991031999997 0 1 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15462.inp" -scrdir="/scratch/" chk=000123879-Freq.chk nprocshared=8 mem=21GB #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 000123879 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 19 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 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 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000054 0.091975 0.024372 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.261049e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2804.2255421824 340 792 340 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2991031999997 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.026089 0.000000 1.635488 6.661902 0.000000 1.629203 6.707788 2.868293 0.000000 10.627625 14.237911 11.240634 10.968442 0.000000 9.760375 13.159578 10.669695 9.853495 2.323314 0.000000 6.109623 10.864844 6.748323 6.270342 4.900000 4.323205 0.000000 1.879108 6.709763 2.881707 2.793367 8.797370 7.980937 4.484768 0.000000 2.837101 7.509237 3.047092 4.007065 8.304585 7.887801 4.229078 1.499786 0.000000 3.554285 8.908554 3.429158 4.382741 8.080021 7.848946 3.741283 2.548299 1.554669 0.000000 4.977734 9.698576 5.534272 5.419444 5.768729 5.304902 1.411991 3.277783 2.843633 2.554926 0.000000 4.471461 9.794862 4.720601 4.921286 6.843199 6.539064 2.295707 3.127718 2.508421 1.511017 1.397788 0.000000 4.136365 7.850836 4.518648 5.235182 7.188400 6.875378 3.852830 2.455158 1.553472 2.564384 2.500306 2.876503 0.000000 4.843150 8.707727 5.527642 5.539783 5.933339 5.390852 2.584523 2.971547 2.583027 3.097315 1.505943 2.584743 1.553161 0.000000 5.467799 11.053011 5.681377 5.585527 6.782137 6.518186 2.300772 4.344469 3.905298 2.682109 2.292013 1.449037 4.298763 3.757386 0.000000 6.379367 11.647576 6.841470 6.376785 5.618909 5.223988 1.406420 5.025095 4.733889 3.808894 2.285637 2.324002 4.735782 3.738439 1.441434 0.000000 7.191925 11.419166 7.984073 7.306559 3.775666 2.869756 1.464873 5.471024 5.327821 5.087456 2.567279 3.712610 4.631027 3.138704 3.719753 2.548708 0.000000 6.013396 11.875706 5.988955 5.985159 7.836503 7.678017 3.634178 5.263239 4.836749 3.405968 3.696401 2.639267 5.488628 5.129906 1.418965 2.465220 4.976192 0.000000 7.585475 12.934639 8.045566 7.390695 5.693231 5.328935 2.554589 6.341361 6.121419 5.110960 3.671383 3.676242 6.140498 5.076269 2.498365 1.412130 3.160678 2.883452 0.000000 8.362545 12.474666 8.980116 8.644864 2.404986 2.473926 2.496018 6.586120 6.153235 5.828911 3.451335 4.509117 5.253020 3.906799 4.458486 3.312363 1.547597 5.614661 3.689693 0.000000 7.261311 13.129624 7.314329 7.036171 7.879576 7.739369 4.188023 6.511984 6.180337 4.790948 4.657163 3.851599 6.720045 6.154801 2.436531 2.801577 5.297084 1.409242 2.470989 5.828976 0.000000 7.955623 13.615134 8.232025 7.667931 6.910003 6.692322 3.772570 6.970476 6.719647 5.489051 4.646990 4.250802 6.993162 6.132508 2.832576 2.413708 4.555354 2.468363 1.410905 5.011836 1.425720 0.000000 1.882876 4.143426 2.815804 2.848903 11.521587 10.555082 7.384175 2.933961 3.903400 5.057423 6.199205 5.981578 4.799394 5.639069 7.126736 7.898304 8.259977 7.812432 9.156526 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5.415370 7.150679 6.800008 7.515853 2.565951 0.000000 4.357605 9.447782 3.878454 5.338440 8.211026 8.285108 4.302166 3.473028 2.180299 1.109427 3.169146 2.172293 2.907404 3.645136 3.151517 4.305574 5.615924 3.696109 5.546500 6.097399 5.061640 5.837261 5.746959 7.550223 6.801376 6.025105 7.964005 7.312734 8.146031 2.419534 1.769169 0.000000 4.932845 8.571964 5.002033 6.121116 7.048019 7.098536 4.168603 3.406877 2.161787 2.755676 2.893822 3.131638 1.107175 2.189669 4.475241 4.959173 4.948720 5.589235 6.328870 5.265442 6.815759 7.128178 5.628398 6.444128 6.429162 5.829648 7.320031 6.799871 7.448198 2.497891 3.795810 2.659834 0.000000 4.233805 7.019022 4.738201 5.426021 7.703675 7.279457 4.720966 2.691808 2.183391 3.514266 3.439695 3.927142 1.103850 2.187135 5.348459 5.716805 5.302950 6.543782 7.110665 5.934849 7.775417 8.017570 4.441144 6.909705 5.011899 4.728915 5.761300 5.517271 5.951340 2.476204 4.344509 3.854342 1.789936 0.000000 5.896816 9.322736 6.526900 6.632589 5.122051 4.786898 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5.794993 3.376185 4.358562 5.566930 4.066601 4.088622 2.754907 1.104070 5.183888 2.930797 2.184888 5.261375 4.317164 8.790859 2.766141 8.840303 9.807316 9.935627 10.806132 10.827310 7.201436 6.397159 6.407466 5.967364 6.222592 4.032221 4.044356 5.339553 0.000000 6.933829 10.669113 7.863530 7.103094 4.070634 2.828913 2.104217 5.155062 5.155048 5.242737 2.715864 4.044439 4.297468 2.747282 4.376750 3.402692 1.102615 5.719421 4.168288 2.184989 6.189720 5.543063 7.780572 2.784762 7.822011 8.692094 8.794584 9.577657 9.588583 6.194259 6.023465 5.841803 4.751950 4.768793 2.519124 2.637143 4.651172 1.766295 0.000000 5.699612 11.645509 5.417359 5.752606 8.769214 8.661300 4.491002 5.235395 4.745168 3.243825 4.263495 2.983631 5.634016 5.568192 2.190281 3.466855 5.899995 1.095821 3.979216 6.540390 2.179665 3.461535 7.540129 8.005919 8.373948 8.199423 9.744991 9.596325 10.250576 5.294926 2.841701 3.407453 5.691740 6.663403 6.312289 6.138914 4.767033 6.183211 6.557057 0.000000 8.372011 13.484211 8.951751 8.133189 5.088044 4.609700 2.900255 7.029692 6.876964 6.006842 4.225544 4.519970 6.714907 5.481273 3.498581 2.198491 2.968569 3.979190 1.095815 3.356790 3.464232 2.182066 9.847361 4.217855 10.107186 10.838893 11.360784 12.017510 12.216078 7.915199 6.380178 6.459222 6.922790 7.617632 5.624053 5.754660 6.217359 2.459749 4.000142 5.074904 0.000000 8.171030 12.103738 8.671947 8.659653 2.621679 3.185054 2.772912 6.355921 5.728351 5.495629 3.300606 4.357547 4.674290 3.510921 4.569703 3.699848 2.201221 5.776371 4.337954 1.105971 6.188664 5.577094 9.139666 2.142167 9.492880 9.785292 10.467616 10.734235 11.015195 6.611638 6.456367 5.619809 4.515176 5.329619 2.798407 4.132579 6.066547 3.108887 2.553468 6.585111 4.216382 0.000000 8.788193 13.260728 9.281962 9.021341 2.654183 3.165035 2.753747 7.097170 6.576440 5.995277 3.838672 4.621310 5.842065 4.600298 4.263468 3.087102 2.197533 5.214893 3.145367 1.106229 5.231321 4.336979 9.995687 2.142343 10.334015 10.768471 11.430866 11.825969 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9.972907 7.278986 3.510555 4.922014 5.970637 6.382947 6.430941 5.581248 5.870701 7.385311 7.854614 7.921147 8.150543 8.965630 9.264530 9.211837 9.578605 2.177189 10.117909 1.094061 3.460780 2.188779 3.947141 3.424744 5.081220 5.801491 6.896914 6.614019 5.239842 6.776212 5.135740 3.696487 8.227325 7.341422 8.099231 9.492842 9.212699 9.920707 9.920569 10.510156 0.000000 2.926596 4.601905 2.523765 4.337179 12.250853 11.657772 8.257175 3.929188 4.137767 5.185858 6.915973 6.477720 5.089742 6.358095 7.697189 8.688812 9.269477 8.251512 10.008514 10.194592 9.615814 10.407828 2.171370 11.349861 3.457848 1.094458 3.946885 2.194825 3.427409 3.302529 4.998396 5.481273 5.552454 4.754869 7.177921 6.322748 4.843999 9.960550 8.889633 7.771981 10.810018 9.731045 10.695853 10.186875 11.468573 4.344220 0.000000 5.023952 2.636743 6.212360 5.171910 12.949055 11.559955 9.399812 5.576058 6.773191 8.067771 8.441946 8.643241 7.153452 7.603743 9.737288 10.154363 9.861545 10.585170 11.316928 11.103498 11.693746 12.027541 3.423112 11.791888 2.192477 3.945977 1.093215 3.458737 2.173397 6.689076 8.010733 8.859686 8.106086 6.472356 8.316299 6.826531 5.999738 10.232748 9.106553 10.510678 11.774516 10.945154 11.889166 12.428546 12.973140 2.552732 5.039735 0.000000 5.021070 2.637336 5.030211 6.167419 13.760369 13.044237 10.181008 5.853571 6.232314 7.512099 8.856848 8.684102 6.781417 7.990073 9.982187 10.818199 10.978062 10.670001 12.165520 11.894720 12.021398 12.704151 3.422954 12.867960 3.946370 2.193280 3.459112 1.093228 2.172484 5.467949 7.456727 7.815237 7.270699 6.089803 8.650293 7.762287 6.772215 11.675885 10.398459 10.267943 12.865381 11.389022 12.547960 12.649294 13.767406 5.039949 2.561220 4.341839 0.000000 11.408036 14.785785 12.091417 11.711500 0.996131 2.402970 5.738227 9.567282 9.146672 8.994427 6.626419 7.753019 7.986232 6.702270 7.696752 6.485254 4.500731 8.755800 6.490585 3.274328 8.751105 7.713873 12.227083 1.970618 12.334399 12.950595 13.179003 13.758197 13.834036 10.048866 9.909046 9.158733 7.886607 8.423306 5.861056 6.976072 9.182505 4.670747 4.675050 9.708947 5.788374 3.543913 3.564902 9.705484 8.016647 11.935667 13.027288 13.456546 14.436706 0.000000 C21H21FN2O4S 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 0 395.2991031999997 AuxInfo=1/0/N:21,22,18,19,27,28,13,25,26,14,20,17,10,29,9,23,15,12,16,11,24,2,8,7,5,6,3,4,1/E:(5,6)(8,9)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,26.1,27.1,28.1/rA:50SFO1O1OO1NNCCC3C3CCC3C3CC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s8;s9;s7;s10s11;s9;s11s13;s12;s7s15;s7;s15;s16;s17;s18;s19s21;s1;s5s6s20;s23;s23;s25;s26;s2s27s28;s9;s10;s10;s13;s13;s14;s14;s8;s17;s17;s18;s19;s20;s20;s21;s22;s25;s26;s27;s28;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2482683 0.0649123 0.0556272 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 123927 LenC2= 18803 LenP2D= 56511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 6.08D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 311 312 312 312 312 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1718.44366411452 -1717.97485666205 0.468807452464 -1718.42385257626 -0.448995914208 -1717.90572172788 0.518130848381 -1719.24558673484 -1.339865006961 -1719.21155282435 0.034033910491 -1719.25969662522 -0.048143800866 -1719.26845467632 -0.008758051103 -1719.26934736544 -0.000892689120 -1719.26952402286 -0.000176657414 -1719.26954254078 -0.000018517925 -1719.26940031227 0.000142228511 -1719.26938966473 0.000010647540 -1719.26940169853 -0.000012033797 -1719.26940167836 0.000000020165 -1719.26940192103 -0.000000242670 -1719.26940195121 -0.000000030179 -1719.26940195582 -0.000000004610 -1719.26940195623 -0.000000000407 -1719.26940195634 -0.000000000109 -1719.26940195633 0.000000000007 -1719.26940196 21 1.711889143762e+03 -9.638728752753e+03 3.403344664852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1700485945. IVT= 370770 IEndB= 370770 NGot= 2818572288 MDV= 1137912084 LenX= 1137912084 LenY= 1137796043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1700130148. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57970 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.52D-14 1.00D-09 XBig12= 6.15D+02 1.29D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.52D-14 1.00D-09 XBig12= 2.73D+02 3.57D+00. 150 vectors produced by pass 2 Test12= 2.52D-14 1.00D-09 XBig12= 1.22D+00 1.81D-01. 150 vectors produced by pass 3 Test12= 2.52D-14 1.00D-09 XBig12= 7.42D-04 2.25D-03. 113 vectors produced by pass 4 Test12= 2.52D-14 1.00D-09 XBig12= 1.45D-07 3.62D-05. 14 vectors produced by pass 5 Test12= 2.52D-14 1.00D-09 XBig12= 4.66D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 2.52D-14 1.00D-09 XBig12= 1.23D-14 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 730 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.168 -38.305 286.822 27.365 5.255 213.630 531.764 -63.607 587.023 83.767 40.356 495.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6174.500S 2017-08-27T05:38:53.000+02:00 -88.30598 -24.29594 -18.82635 -18.78507 -18.77250 -18.77089 -14.04900 -14.03816 -10.05690 -10.02021 -9.97183 -9.95894 -9.95415 -9.95397 -9.95316 -9.94845 -9.94836 -9.93951 -9.93757 -9.93487 -9.92211 -9.91612 -9.90688 -9.90545 -9.90234 -9.89994 -9.89986 -9.89910 -9.89525 -7.89706 -5.91691 -5.91525 -5.91420 -1.12577 -1.03340 -0.98042 -0.95382 -0.90863 -0.88687 -0.84291 -0.82590 -0.77461 -0.75853 -0.73774 -0.72720 -0.72433 -0.70793 -0.68402 -0.67054 -0.65344 -0.63904 -0.62422 -0.60063 -0.58844 -0.56660 -0.55888 -0.55556 -0.53080 -0.52645 -0.51430 -0.49669 -0.48551 -0.47910 -0.46797 -0.46379 -0.45552 -0.44458 -0.44405 -0.43433 -0.43161 -0.42525 -0.42127 -0.41659 -0.41446 -0.40624 -0.40153 -0.39564 -0.39497 -0.39239 -0.38931 -0.38063 -0.37846 -0.36951 -0.36773 -0.36185 -0.35670 -0.35130 -0.34959 -0.34180 -0.33423 -0.33129 -0.32578 -0.31715 -0.30994 -0.29963 -0.29295 -0.29095 -0.28388 -0.27124 -0.26780 -0.25983 -0.25434 -0.25166 -0.24843 -0.24520 -0.24025 -0.22380 -0.19696 -0.17691 -0.09469 -0.08504 -0.07869 -0.06893 -0.04397 -0.02482 -0.01446 -0.01170 0.00462 0.01913 0.02781 0.02955 0.05383 0.06666 0.06778 0.07446 0.08822 0.09379 0.09875 0.10342 0.10776 0.11172 0.11475 0.12061 0.12283 0.12461 0.12587 0.12755 0.13422 0.13966 0.14246 0.14704 0.15502 0.15562 0.16169 0.16532 0.16828 0.17066 0.17477 0.18106 0.18666 0.19088 0.19227 0.19575 0.20255 0.21261 0.21947 0.22487 0.23018 0.24167 0.24395 0.24756 0.25404 0.25950 0.26377 0.26900 0.27087 0.27791 0.28660 0.29061 0.29330 0.30092 0.30375 0.30634 0.31200 0.31621 0.32184 0.32609 0.33131 0.33417 0.33962 0.34570 0.35180 0.35577 0.35920 0.36067 0.36408 0.36792 0.37015 0.37079 0.37316 0.37511 0.37935 0.38219 0.38748 0.38965 0.39608 0.40242 0.40358 0.41162 0.41205 0.41441 0.42270 0.42901 0.43817 0.44186 0.45316 0.45562 0.47101 0.47346 0.47754 0.48178 0.49322 0.49350 0.50053 0.51677 0.52080 0.52856 0.53233 0.55332 0.55782 0.57381 0.57639 0.58151 0.59021 0.59461 0.60182 0.60577 0.61148 0.61504 0.62091 0.62278 0.62710 0.63054 0.65219 0.66060 0.66249 0.67828 0.68349 0.70049 0.71453 0.72051 0.73409 0.74163 0.75185 0.76389 0.77401 0.80172 0.80898 0.81615 0.82804 0.83277 0.84794 0.86852 0.87203 0.87740 0.88109 0.89176 0.89387 0.89956 0.92632 0.93360 0.93657 0.94205 0.94636 0.95213 0.95355 0.97336 0.98016 0.98565 0.99439 1.00300 1.01271 1.03796 1.04941 1.05759 1.06337 1.07185 1.07554 1.09798 1.11046 1.12389 1.13893 1.15096 1.16101 1.16694 1.17393 1.18773 1.19331 1.19639 1.23505 1.24728 1.27519 1.28892 1.31008 1.31273 1.37496 1.38908 1.40442 1.43743 1.44170 1.46689 1.48320 1.55068 1.57360 1.60866 1.66211 1.90928 5.06011 5.09899 5.16127 7.39727 22.22411 22.32227 22.36712 22.46000 22.49327 22.52928 22.53004 22.55758 22.58287 22.58505 22.60194 22.62009 22.62986 22.64424 22.65395 22.68463 22.69238 22.69530 22.73171 22.77269 22.83188 31.45988 31.56186 41.42933 41.43595 41.44161 41.50605 52.96823 191.64223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 S F 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 H H H H H H H H H H H H H H H H H H H H H 0.934043 -0.193359 -0.533009 -0.530430 -0.409333 -0.232924 -0.239421 -0.536106 -0.150935 -0.528214 0.169700 0.130475 -0.410474 -0.510976 0.145989 0.211077 -0.434376 -0.416466 -0.364458 -0.488155 -0.251362 -0.236298 -0.021001 0.189728 -0.197981 -0.216600 -0.341601 -0.341085 0.336770 0.269512 0.256471 0.223349 0.219951 0.227912 0.223576 0.248923 0.328771 0.253514 0.251032 0.237859 0.233583 0.266641 0.284546 0.221805 0.221149 0.284175 0.292981 0.270003 0.269946 0.381083 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F 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 0.934043 -0.193359 -0.533009 -0.530430 -0.028250 -0.232924 -0.239421 -0.207335 0.118577 -0.048394 0.169700 0.130475 0.037389 -0.038477 0.145989 0.211077 0.070171 -0.178607 -0.130875 0.063032 -0.029557 -0.015150 -0.021001 0.189728 0.086194 0.076381 -0.071598 -0.071138 0.336770 0.00000 -7.73440022e-01 -1.85225224e+00 1.02702624e+00 3.46167940e+02 -3.83052910e+01 2.86822080e+02 2.73645408e+01 5.25530070e+00 2.13629876e+02 -8.2555 -2.7250 0.0010 0.0016 0.0019 2.4733 8.4478 10.0552 12.8028 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0202 9.8834 12.6283 23.9424 28.2630 34.9605 38.6945 66.2604 83.8687 90.2036 117.0556 123.1409 151.6656 156.0888 170.0590 178.1227 197.4509 224.8932 229.3037 242.8068 260.1901 282.2237 308.8602 313.2519 332.0884 346.4563 377.2952 389.6604 404.5905 411.4609 413.7455 430.1373 445.0296 455.7025 477.6039 502.0920 514.8973 520.0062 548.0954 558.3094 577.0900 579.4070 584.3252 614.0621 614.4955 636.9063 641.9324 682.7318 709.5509 713.6702 747.8622 757.5477 763.3818 779.2557 796.6628 800.4286 817.9050 819.7735 837.7220 842.4908 847.7876 878.6122 883.1682 889.3993 929.0814 936.9853 951.3381 952.5638 968.3124 971.5609 978.4978 990.4062 995.1162 1013.0058 1016.7894 1044.7723 1047.6351 1060.9874 1075.5720 1081.3693 1098.0309 1100.4102 1123.6679 1147.0465 1153.0063 1157.9468 1170.3624 1185.8430 1194.6208 1199.1684 1211.6684 1240.8868 1244.2541 1259.9965 1276.0257 1277.7772 1284.7794 1307.1250 1319.8225 1325.7704 1341.7191 1348.5928 1373.5465 1382.7971 1387.0773 1392.4313 1394.4078 1410.2820 1428.6555 1441.7558 1447.2828 1463.0513 1464.4827 1465.0860 1468.9635 1478.0714 1481.8009 1578.5653 1586.1558 1588.4606 1608.9870 1624.9331 1661.9465 2958.0586 2966.1299 2993.2566 3007.9930 3009.4479 3026.4928 3027.4199 3032.7756 3056.1220 3072.8990 3090.6223 3122.7325 3130.4182 3144.2430 3160.1253 3162.4292 3163.0744 3183.6854 3186.2987 3316.0327 3509.4585 6.7872 12.4471 7.9735 5.7966 6.2783 5.0788 6.6804 5.7358 2.3734 5.2419 7.4657 6.3448 6.7144 4.2305 4.1661 4.0575 5.4579 5.4497 8.2763 5.1451 2.5012 4.8636 4.7413 3.9831 4.8598 6.2727 3.4035 5.2135 5.3813 4.7117 3.0456 2.9471 4.5135 4.1673 5.0495 1.8439 4.1581 3.2560 5.1935 4.5282 3.9564 8.0688 4.2091 6.8212 4.7712 4.3203 1.3115 4.4549 3.7162 2.8806 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