Gaussian 09 GINC-KIMIK2032 CBGUSER 000127221 EM64L-G09RevD.01 6-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 394.1819999999998 0 1 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10436.inp" -scrdir="/scratch/" chk=000127221.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 000127221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 28 28 28 15 17 17 19 13 37 14 38 16 39 18 22 22 24 50 25 51 29 52 29 23 27 14 15 30 16 31 18 32 17 33 34 35 36 20 40 41 21 23 24 25 26 42 27 43 44 29 45 46 28 47 48 49 1.4287 1.4257 1.4273 1.419 1.4252 0.9724 1.4284 0.9723 1.4273 0.9724 1.4159 1.3738 1.2229 1.3589 0.9696 1.4212 0.9725 1.3589 0.981 1.2213 1.3519 1.3519 1.5289 1.5305 1.0968 1.5287 1.0964 1.5254 1.0986 1.5287 1.0965 1.0992 1.0969 1.0959 1.5004 1.0956 1.0982 1.3905 1.3857 1.3905 1.4948 1.5092 1.0857 1.3857 1.0959 1.0945 1.5061 1.0957 1.0955 1.4936 1.0947 1.0958 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 17 13 14 16 18 24 25 29 23 3 3 3 14 14 15 4 4 4 13 13 16 1 1 1 13 13 18 5 5 5 14 14 17 1 1 1 2 2 16 6 6 6 15 15 35 2 2 2 20 20 40 19 19 21 20 20 24 6 6 7 12 12 20 8 8 21 9 9 9 21 21 43 22 22 22 29 29 45 12 12 24 27 27 27 47 47 48 10 10 11 1 2 3 4 5 6 8 9 10 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 17 19 37 38 39 22 50 51 52 27 14 15 30 15 30 30 13 16 31 16 31 31 13 18 32 18 32 32 14 17 33 17 33 33 2 16 34 16 34 34 15 35 36 35 36 36 20 40 41 40 41 41 21 23 23 24 25 25 7 26 26 20 42 42 21 27 27 21 43 44 43 44 44 29 45 46 45 46 46 24 28 28 47 48 49 48 49 49 11 26 26 112.5546 111.3196 107.9954 108.1333 108.0793 116.1264 111.3592 107.0825 111.8631 116.3668 109.3114 109.3028 107.3435 110.7837 109.6195 110.4073 108.0133 109.4493 106.16 111.2234 110.8704 110.9446 109.9519 107.5473 108.4943 111.7291 111.0401 107.9506 109.3875 108.2522 106.7603 111.333 110.5144 110.454 109.7348 110.526 109.7519 107.9395 109.1789 109.6763 108.5727 108.624 109.6039 109.9512 110.6475 109.4073 109.0514 111.3546 109.3551 112.0116 108.8463 106.1354 122.031 120.0652 117.9038 119.7288 120.282 119.9892 125.0986 109.2781 125.6221 124.0493 114.5188 121.4317 120.9936 121.0909 117.9155 109.2637 108.3186 109.5429 111.0957 112.8544 105.6267 116.1165 107.551 107.5636 107.6739 107.6028 110.296 124.0358 115.8691 120.095 110.7898 110.6947 110.8041 107.3427 109.7547 107.3344 123.5067 109.8695 126.6225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 15 15 15 19 19 19 17 17 17 37 37 37 38 38 38 39 39 39 22 22 22 18 18 50 50 51 51 51 52 52 27 27 23 23 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 1 1 1 13 13 13 32 32 32 5 5 5 14 14 14 33 33 33 2 2 40 40 41 41 19 19 23 23 19 19 21 21 20 20 25 25 20 20 20 24 24 24 6 6 6 7 7 7 8 8 21 21 22 22 45 45 46 46 12 12 12 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 9 9 9 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 27 15 15 15 17 17 17 17 17 17 19 19 19 13 13 13 14 14 14 16 16 16 18 18 18 22 22 24 24 25 25 25 29 29 23 23 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 28 13 18 32 2 16 34 1 16 34 20 40 41 14 15 30 13 16 31 14 17 33 15 35 36 7 26 21 27 21 43 44 11 26 20 42 24 28 4 16 31 4 16 31 4 16 31 1 18 32 1 18 32 1 18 32 5 17 33 5 17 33 5 17 33 6 35 36 6 35 36 6 35 36 1 2 34 1 2 34 1 2 34 21 23 21 23 21 23 24 25 24 25 12 42 12 42 8 27 8 27 9 43 44 9 43 44 29 45 46 29 45 46 12 28 12 28 10 11 10 11 10 11 47 48 49 47 48 49 63.1965 -174.942 -58.4158 178.9044 -62.1664 58.9276 -79.4908 159.9991 40.8346 -179.9972 55.8944 -61.0812 -62.0296 59.3783 179.1431 -62.1219 59.1117 178.9146 60.4759 -61.0004 -179.9221 -179.9989 -60.4547 59.0335 -0.0007 -179.6107 179.9728 -0.0651 -179.8745 -58.7209 56.0261 -0.1477 -179.7609 0.0086 -179.8501 -0.0047 -179.9816 -69.8117 170.0632 46.1134 169.6812 49.5561 -74.3937 47.5918 -72.5334 163.5169 -176.3946 64.2679 -56.3143 -55.8824 -175.2199 64.1979 65.7453 -53.5923 -174.1745 72.5551 -167.8483 -44.7079 -168.1735 -48.577 74.5635 -44.2659 75.3306 -161.5289 58.7854 -59.9251 179.1075 179.5344 60.8238 -60.1435 -58.0966 -176.8071 62.2255 174.1472 -65.8397 53.0083 53.8787 173.8917 -67.2602 -69.2963 50.7168 169.5648 -89.9879 89.9988 33.732 -146.2813 150.7792 -29.2341 179.9953 -0.0197 0.0084 179.9934 -179.9978 -0.1485 -0.0106 179.8387 179.9584 -0.0049 -0.0267 -179.99 -90.0012 150.5475 32.1287 89.9837 -29.4676 -147.8864 179.1353 -60.2219 58.5748 -0.4723 120.1706 -121.0327 -179.9602 0.0158 0.0031 179.9791 -179.7528 0.6491 59.6702 -119.9279 -59.2134 121.1885 118.9407 -0.0233 -118.9862 -61.0372 179.9988 61.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 18697 LenP2D= 55604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.82D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 71 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00331 0.00379 0.00476 0.00537 0.00559 0.00725 0.00803 0.00852 0.00887 0.00929 0.01177 0.01253 0.01509 0.01619 0.01691 0.01753 0.02046 0.02192 0.02239 0.02255 0.02261 0.02324 0.02375 0.02888 0.03236 0.03420 0.03937 0.04158 0.04427 0.04906 0.04940 0.05189 0.05315 0.05407 0.05507 0.05826 0.05877 0.06068 0.06410 0.06510 0.06568 0.06935 0.07028 0.07040 0.07093 0.07227 0.07341 0.07528 0.07716 0.08039 0.08672 0.09247 0.09519 0.10004 0.11397 0.11526 0.11622 0.11895 0.12765 0.13544 0.13895 0.14345 0.14469 0.15327 0.15767 0.15947 0.16002 0.16003 0.16028 0.16079 0.16236 0.16567 0.16989 0.17616 0.17991 0.19038 0.20138 0.20808 0.21581 0.22998 0.23296 0.23606 0.24359 0.24440 0.24560 0.24913 0.24962 0.25068 0.25432 0.25795 0.26441 0.27623 0.27844 0.28566 0.29219 0.29682 0.29912 0.30781 0.31861 0.32155 0.33017 0.33388 0.33672 0.33837 0.33846 0.33964 0.33985 0.34082 0.34112 0.34142 0.34161 0.34206 0.34233 0.34267 0.34282 0.34343 0.34520 0.34628 0.35191 0.35349 0.37400 0.38241 0.39589 0.41240 0.41876 0.42253 0.42841 0.43490 0.44114 0.44282 0.45642 0.47600 0.48282 0.49272 0.51254 0.51436 0.51855 0.52451 0.52949 0.53124 0.53478 0.53715 0.53925 0.54681 0.87675 0.92051 0.94955 1.42527 3.57539 RFO step: Lambda=-6.75809241D-07. 1 2 3 0.00132960 0.00000214 0.00000000 0.00000100 0.00000029 0.00000029 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 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 2.79229 2.80489 2.69151 2.84931 2.76475 1.87561 2.76991 1.87365 2.77134 1.87309 2.81301 2.63133 2.35589 2.65950 1.86934 2.80150 1.88629 2.62185 1.88240 2.37214 2.57780 2.57804 2.90371 2.92329 2.10041 2.89734 2.10362 2.87711 2.10129 2.90785 2.09680 2.11103 2.08638 2.08198 2.84992 2.08523 2.09172 2.68906 2.67079 2.67332 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2.07369 2.04282 2.11518 2.12511 2.18361 1.88887 2.21044 2.16152 2.02079 2.10087 2.05055 2.12223 2.11040 1.92209 1.93447 1.84784 1.93015 1.92146 1.90614 1.94631 1.86777 1.90096 1.91229 1.92642 1.90892 2.11559 2.05380 2.11378 1.95911 1.89197 1.95947 1.88101 1.88708 1.88219 2.12746 1.95159 2.20414 1.09978 -3.06715 -0.98275 3.12225 -1.12477 0.98701 -1.34823 2.88936 0.74776 2.61810 0.51316 -1.57207 0.86325 2.95719 -1.23059 -3.05024 -0.92457 1.17612 -3.13793 1.06836 -1.03832 -2.15596 -0.03388 2.06368 -0.09180 3.07318 -3.13572 0.00326 -1.78403 0.35749 2.42247 -0.05263 3.08973 -0.00375 3.14103 -0.00592 3.14040 -1.12505 3.02376 0.93953 3.08658 0.95221 -1.13203 0.99539 -1.13899 3.05997 -3.09402 1.11719 -0.99519 -0.98887 -3.06084 1.10996 1.08416 -0.98782 -3.10020 1.12464 -3.04711 -0.97957 -3.08605 -0.97462 1.09292 -0.99218 1.11925 -3.09640 1.28934 -0.80835 -2.95889 -2.90894 1.27655 -0.87398 -0.80382 -2.90152 1.23113 3.07644 -1.15810 0.99393 1.03293 3.08158 -1.04958 -1.06654 0.98211 3.13414 -1.47458 1.67603 0.61174 -2.52084 2.75622 -0.37635 3.13434 -0.02062 -0.01614 3.11208 -3.13525 0.00302 0.01517 -3.12974 -3.13690 0.00728 0.01814 -3.12086 -1.14936 2.98976 0.88175 1.97823 -0.16583 -2.27384 -3.08972 -0.99866 1.06323 0.07573 2.16678 -2.05452 -3.13490 0.00180 0.00400 3.14070 -1.67640 1.46600 2.54223 -0.59855 0.43909 -2.70169 2.06220 -0.01346 -2.09080 -1.07466 3.13286 1.05551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000364 0.000049 0.007660 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.182697e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 20 20 21 21 22 23 24 25 25 26 26 26 27 28 28 28 15 17 17 19 13 37 14 38 16 39 18 22 22 24 50 25 51 29 52 29 23 27 14 15 30 16 31 18 32 17 33 34 35 36 20 40 41 21 23 24 25 26 42 27 43 44 29 45 46 28 47 48 49 1.4776 1.4843 1.4243 1.5078 1.463 0.9925 1.4658 0.9915 1.4665 0.9912 1.4886 1.3924 1.2467 1.4073 0.9892 1.4825 0.9982 1.3874 0.9961 1.2553 1.3641 1.3642 1.5366 1.5469 1.1115 1.5332 1.1132 1.5225 1.112 1.5388 1.1096 1.1171 1.1041 1.1017 1.5081 1.1035 1.1069 1.423 1.4133 1.4147 1.5198 1.5309 1.0966 1.4269 1.1022 1.1023 1.5141 1.1017 1.1021 1.5155 1.109 1.1004 1.109 -DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 15 17 13 14 16 18 24 25 29 23 3 3 3 14 14 15 4 4 4 13 13 16 1 1 1 13 13 18 5 5 5 14 14 17 1 1 1 2 2 16 6 6 6 15 15 35 2 2 2 20 20 40 19 19 21 20 20 24 6 6 7 12 12 20 8 8 21 9 9 9 21 21 43 22 22 22 29 29 45 12 12 24 27 27 27 47 47 48 10 10 11 1 2 3 4 5 6 8 9 10 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 17 19 37 38 39 22 50 51 52 27 14 15 30 15 30 30 13 16 31 16 31 31 13 18 32 18 32 32 14 17 33 17 33 33 2 16 34 16 34 34 15 35 36 35 36 36 20 40 41 40 41 41 21 23 23 24 25 25 7 26 26 20 42 42 21 27 27 21 43 44 43 44 44 29 45 46 45 46 46 24 28 28 47 48 49 48 49 49 11 26 26 111.453 114.0472 107.1826 107.7721 107.8709 117.6616 110.739 109.8719 109.9036 118.1576 110.7856 107.6196 110.7128 109.7137 108.1687 109.8395 106.1465 112.1217 109.8164 111.3559 109.1546 108.2104 108.8653 107.6427 110.3147 111.7241 108.7786 109.5099 105.9161 112.1751 111.1241 109.1421 110.6996 107.7922 108.6981 108.3884 108.5537 107.6011 112.2368 111.2658 108.4076 109.1836 107.0976 111.4518 109.64 110.9278 108.4249 109.0074 107.3027 110.6968 110.9825 110.3251 120.9109 120.2797 118.8078 117.0473 121.1976 121.7511 125.1106 108.219 126.6545 123.8494 115.7795 120.3708 117.4874 121.5931 120.9193 110.1531 110.829 105.8561 110.5855 110.0895 109.2191 111.5276 107.024 108.9137 109.567 110.3613 109.3696 121.2117 117.6745 121.1132 112.2424 108.402 112.2752 107.7757 108.1216 107.8402 121.8979 111.7994 126.3027 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 17 17 17 15 15 15 19 19 19 17 17 17 37 37 37 38 38 38 39 39 39 22 22 22 18 18 50 50 51 51 51 52 52 27 27 23 23 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 1 1 1 13 13 13 32 32 32 5 5 5 14 14 14 33 33 33 2 2 40 40 41 41 19 19 23 23 19 19 21 21 20 20 25 25 20 20 20 24 24 24 6 6 6 7 7 7 8 8 21 21 22 22 45 45 46 46 12 12 12 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 9 9 9 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 26 26 26 26 26 26 27 27 27 27 27 15 15 15 17 17 17 17 17 17 19 19 19 13 13 13 14 14 14 16 16 16 18 18 18 22 22 24 24 25 25 25 29 29 23 23 27 27 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 28 28 28 28 28 13 18 32 2 16 34 1 16 34 20 40 41 14 15 30 13 16 31 14 17 33 15 35 36 7 26 21 27 21 43 44 11 26 20 42 24 28 4 16 31 4 16 31 4 16 31 1 18 32 1 18 32 1 18 32 5 17 33 5 17 33 5 17 33 6 35 36 6 35 36 6 35 36 1 2 34 1 2 34 1 2 34 21 23 21 23 21 23 24 25 24 25 12 42 12 42 8 27 8 27 9 43 44 9 43 44 29 45 46 29 45 46 12 28 12 28 10 11 10 11 10 11 47 48 49 47 48 63.0817 -175.6445 -56.2095 178.8113 -64.514 56.4661 -77.2813 165.5406 42.8037 149.9993 29.4182 -90.0604 49.4099 169.3513 -70.5965 -174.7774 -52.9793 67.3557 -179.8086 61.2152 -59.5297 -123.5837 -1.9902 118.1883 -5.2895 176.0807 -179.6689 0.1835 -102.0385 20.6688 138.9752 -3.0255 177.0237 -0.2111 179.9847 -0.3343 179.9361 -64.4623 173.2517 53.8434 176.8564 54.5704 -64.8378 57.0529 -65.2331 175.3587 -177.3155 63.9391 -57.0708 -56.6968 -175.4422 63.5479 62.0808 -56.6646 -177.6745 64.3844 -174.6558 -56.1709 -176.8473 -55.8875 62.5974 -56.879 64.0808 -177.4342 73.9063 -46.2833 -169.4935 -166.624 73.1863 -50.0238 -46.04 -166.2296 70.5602 176.2939 -66.3265 57.0062 59.2329 176.6125 -60.0548 -61.0548 56.3248 179.6575 -84.4654 96.0148 35.0615 -144.4583 157.9204 -21.5994 179.5529 -1.1544 -0.9203 178.3724 -179.6096 0.186 0.8605 -179.3438 -179.7258 0.4208 0.9858 -178.8676 -65.7913 171.3585 50.5759 113.4678 -9.3824 -130.165 -176.8973 -57.0755 61.0607 4.5 124.3217 -117.542 -179.6268 0.0935 0.2205 179.9409 -95.9768 84.075 145.7144 -34.2339 25.2263 -154.722 118.0862 -0.8389 -119.8639 -61.6437 179.4312 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 0 394.1819999999998 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1498402 0.0950586 0.0611089 -18.78550 -18.77473 -18.77343 -18.77325 -18.77267 -18.75924 -13.99552 -10.05167 -10.04658 -10.01883 -9.98554 -9.97944 -9.97689 -9.97173 -9.97122 -9.97120 -9.95242 -9.94355 -9.94090 -9.93998 -9.92262 -9.92102 -9.91792 -9.89917 -1.05211 -1.04747 -1.02124 -1.00579 -0.98587 -0.97417 -0.96872 -0.96209 -0.95945 -0.95229 -0.94856 -0.87644 -0.76721 -0.75880 -0.73948 -0.73414 -0.72275 -0.68922 -0.66617 -0.63958 -0.62969 -0.61581 -0.59841 -0.59035 -0.57901 -0.57740 -0.54436 -0.53933 -0.51571 -0.51180 -0.50929 -0.48826 -0.47777 -0.47398 -0.47172 -0.46945 -0.46134 -0.46095 -0.45653 -0.45029 -0.44498 -0.43571 -0.43231 -0.41775 -0.41506 -0.41079 -0.40065 -0.39672 -0.38952 -0.38587 -0.38293 -0.37342 -0.36973 -0.36442 -0.36046 -0.34886 -0.34836 -0.34703 -0.33991 -0.33390 -0.32896 -0.32405 -0.32278 -0.30934 -0.30669 -0.30011 -0.29260 -0.29102 -0.28343 -0.27721 -0.26874 -0.25481 -0.25091 -0.25017 -0.23846 -0.23208 -0.22678 -0.22255 -0.21643 -0.21123 -0.20442 -0.06097 -0.05565 -0.05232 -0.03569 0.00924 0.02155 0.02387 0.02852 0.02906 0.03591 0.04822 0.05326 0.06531 0.07747 0.08292 0.09559 0.09784 0.10108 0.10566 0.10843 0.10924 0.11339 0.12361 0.13148 0.13758 0.13969 0.14196 0.15085 0.15128 0.15533 0.15913 0.16623 0.16771 0.17516 0.17660 0.17939 0.18084 0.18340 0.18722 0.19021 0.19264 0.19697 0.19871 0.20233 0.20848 0.21229 0.22385 0.23058 0.23489 0.24139 0.24314 0.24573 0.25202 0.26035 0.26955 0.27233 0.27616 0.28233 0.28463 0.29752 0.31082 0.31216 0.31368 0.32248 0.32390 0.32697 0.33395 0.33861 0.34523 0.34761 0.35990 0.36650 0.36807 0.37049 0.37685 0.38331 0.38573 0.38717 0.39742 0.40388 0.40596 0.41121 0.41419 0.42186 0.42717 0.43234 0.43977 0.44155 0.45128 0.45868 0.46544 0.46948 0.47103 0.48728 0.49272 0.49789 0.50695 0.51094 0.51826 0.52920 0.53443 0.53766 0.56117 0.57697 0.58368 0.58717 0.61584 0.62356 0.62696 0.63292 0.63568 0.63825 0.63944 0.64906 0.65972 0.67812 0.69764 0.70078 0.71347 0.73133 0.73905 0.74747 0.75413 0.75573 0.76431 0.76818 0.77858 0.78241 0.79767 0.80307 0.80929 0.81314 0.81877 0.82824 0.83743 0.84654 0.85619 0.86050 0.86781 0.87306 0.88345 0.89634 0.90173 0.90733 0.91372 0.92449 0.92959 0.94464 0.95770 0.96489 0.97967 0.99186 0.99898 1.01031 1.01721 1.02776 1.03813 1.04425 1.05116 1.05969 1.06704 1.07998 1.08853 1.09798 1.10671 1.11862 1.12438 1.13650 1.14379 1.15231 1.15622 1.15912 1.17860 1.19414 1.21619 1.23309 1.25639 1.28224 1.31453 1.32416 1.33262 1.37004 1.40255 1.44782 1.46315 1.47981 1.54761 1.55887 1.63850 1.66935 1.68968 1.72354 1.75697 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-0.14947 0.00940 -0.29185 0.20374 -0.01361 0.04347 0.00645 0.03871 -0.16992 0.18867 0.07441 -0.00167 0.15991 -0.01797 0.04368 0.01804 -0.14412 0.07242 -0.00234 0.00858 -0.02589 0.00106 0.00773 0.03603 -0.03656 0.01746 0.00591 0.02472 0.07135 0.05634 0.17929 0.49863 0.14011 -0.03263 -0.69276 -0.18676 0.06843 -0.42799 0.01748 -0.25177 -0.07784 0.09697 0.12992 -0.00663 0.49535 0.15832 0.65201 0.49022 1.07128 0.48249 -0.20225 0.99116 -0.24708 0.32424 -0.44538 -0.20678 0.57529 -0.02597 0.13941 0.15476 0.17794 -0.06658 0.10696 -0.01519 0.09618 0.01797 0.03111 -0.01925 0.16929 -0.02510 -0.29108 0.04254 0.02832 -0.18349 -0.12719 0.01794 -0.05332 0.11136 0.04314 -0.04237 0.02819 0.10136 -0.04701 -0.06510 -0.22057 -0.08258 -0.32229 -0.00582 -0.04486 -0.04056 -0.04950 -0.01103 0.04599 -0.49261 -0.06547 0.04260 -0.01353 0.01944 0.19922 -0.00739 -0.05302 0.30919 -0.03000 -0.00262 -0.07985 -0.05985 0.03103 0.01720 -0.01059 -0.00715 -0.01435 0.00208 -0.05114 0.00741 -0.00057 0.00053 0.01436 -0.00723 -0.00556 -0.05132 0.01855 0.02253 0.00045 -0.00273 -0.00295 0.00035 0.00018 0.00112 -0.00349 -0.00080 -0.00592 0.00007 -0.00008 0.00137 -0.00103 0.00033 0.00062 -0.00140 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.7422 2.4356 -2.3440 3.4608 -190.9373 -176.3936 -156.5890 12.4557 28.3130 7.1413 -16.2974 -1.7536 18.0510 12.4557 28.3130 7.1413 260.6693 280.8890 6.7687 -27.2429 94.8399 -30.5604 -10.8851 -51.3648 -38.9495 44.8765 -13205.8876 -7803.0622 -662.0560 779.8613 1008.5118 -764.2167 7.1329 -15.4306 -17.2030 -3267.9345 -2224.2563 -1162.9106 -58.3493 279.1876 37.6968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 394.1819999999998 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1615788 0.1223481 0.0748674 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 313 313 313 313 313 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 19637 LenP2D= 58913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1541.28038740008 -1541.13612514774 0.144262252334 -1541.65499607761 -0.518870929862 -1541.37348708553 0.281508992073 -1541.81400112000 -0.440514034468 -1541.87077206868 -0.056770948682 -1541.87326273147 -0.002490662790 -1541.87354238219 -0.000279650720 -1541.87356395453 -0.000021572335 -1541.87357150159 -0.000007547066 -1541.87355906638 0.000012435215 -1541.87356728198 -0.000008215600 -1541.87356447334 0.000002808637 -1541.87356773904 -0.000003265704 -1541.87356786091 -0.000000121867 -1541.87356786157 -0.000000000661 -1541.87356786180 -0.000000000224 -1541.87356786171 0.000000000084 -1541.87356786 18 1.537434355102e+03 -9.397768319438e+03 3.427211253542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.91987230e-01 9.58245597e-01 -9.22189037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007123436 0.026974197 0.016732319 -0.013472780 -0.022556928 0.021884885 -0.027194279 -0.005359983 0.015572858 -0.003795985 -0.029384546 -0.010537450 0.023836847 -0.015246696 0.010309268 0.015575019 0.018588176 -0.023681569 -0.022659191 -0.014320024 0.024887518 -0.018061809 0.017648246 0.019601046 -0.003067045 0.021403322 -0.030470680 0.020036505 0.014513459 -0.022337047 -0.030798970 0.009136373 0.022640451 -0.000595808 -0.003288184 -0.002903362 0.004849492 0.006302518 -0.014192104 0.002479112 0.012291691 0.020479515 -0.013125935 0.011622474 0.004082570 -0.000173402 0.004186378 -0.011785770 0.017772701 -0.009927838 0.012361359 0.000135537 -0.027205220 0.013920884 0.010768282 0.025113638 -0.019861395 -0.010945544 -0.004590427 -0.004269168 -0.024210896 0.010525143 0.016088892 0.003212498 0.022282893 -0.011832590 0.011745490 -0.013834052 -0.015110680 -0.006620086 -0.009334629 -0.009023831 0.002774324 -0.012136545 0.024411465 0.003454856 -0.001946157 -0.002408940 0.033323072 -0.009011532 -0.012005549 0.006618986 0.000937390 -0.000066623 0.007098196 -0.022222446 0.002874191 -0.001958152 0.001127584 0.004642687 -0.001235603 -0.001138798 -0.006841089 -0.003194768 -0.005333740 -0.012507257 0.002287239 0.002507302 0.003665211 -0.004569152 -0.001233246 -0.015831058 -0.001523829 -0.002498556 0.006957928 -0.004961367 -0.005120825 0.002366163 -0.003941838 -0.004546963 -0.016628476 0.002774829 0.000394710 0.016376947 -0.000948915 -0.003811567 -0.017297213 -0.004184224 0.006470911 0.002559555 0.001784348 -0.003727298 -0.009640864 -0.002861702 -0.005642719 -0.004751379 0.008768548 -0.000462322 0.008851967 -0.002498842 -0.012773004 -0.001134388 0.007966691 0.000665844 -0.006985070 0.007990431 0.000628620 -0.006766351 0.003881137 0.009758630 0.000156541 -0.000570561 -0.002497174 -0.002218050 0.004901329 0.001306168 0.009313000 0.016171758 0.005381684 0.003021972 -0.013045869 0.010736652 0.004413778 -0.007114110 0.008647414 0.002914983 0.033323072 0.012725343 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1541.95815477806 -1541.95827219369 -0.000117415624 -1541.95827032367 0.000001870014 -1541.95810946684 0.000160856833 -1541.95810897158 0.000000495258 -1541.95810918036 -0.000000208775 -1541.95811560063 -0.000006420276 -1541.95811575079 -0.000000150158 -1541.95811575236 -0.000000001573 -1541.95811575320 -0.000000000831 -1541.95811575339 -0.000000000189 -1541.95811575335 0.000000000038 -1541.95811575 12 1.535163620211e+03 -9.620105769018e+03 3.540836004823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.270015 2.033499 1.884087 1.970295 2.555469 1.982260 2.060093 2.152498 2.152805 1.993210 2.122477 2.258728 2.357121 2.193491 2.525157 2.533493 3.356769 2.438850 2.357756 2.355365 2.538186 2.504966 2.345250 2.421153 2.506722 2.185266 2.620306 2.487825 2.401122 2.750534 2.751408 2.498964 2.497900 2.489372 2.571990 2.775241 2.794865 2.622614 2.549806 2.656807 2.657932 2.797274 2.779579 2.825290 2.709177 2.748529 2.948890 3.051443 2.857630 2.980965 2.812259 2.889971 2.901311 2.932901 2.964959 2.851237 2.863633 2.733160 2.739313 2.814041 2.881555 2.793780 2.882807 2.855243 2.762185 2.866755 2.677107 2.820209 2.885611 2.917159 2.823340 2.861248 2.861810 2.781083 2.784808 2.876455 2.872889 2.935036 2.949490 2.822097 2.910974 2.935560 2.925201 2.859138 2.845416 2.997459 3.052013 3.096508 3.063991 3.124316 3.133207 3.120640 3.349240 3.577118 3.435373 3.316448 4.648991 5.098805 4.525196 4.815421 5.034561 5.050117 5.207084 5.135038 5.027640 5.217696 5.395148 57.406754 57.407790 57.414685 57.396905 57.413233 57.398188 57.416334 57.404423 57.398837 57.388468 57.396023 57.380113 57.389938 57.386637 57.390896 57.394584 57.391862 80.068981 105.854358 105.853307 105.846207 105.847365 105.847548 105.845776 105.844322 105.846754 105.840945 105.843979 105.840439 1.535163620212D+03 PT65799.800S Fri Jul 7 01:09:10 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13229 0.85938 0.93905 0.90830 0.95871 1.20891 1.28654 0.12479 0.39123 0.41385 1.13234 0.85930 0.94573 0.90977 1.08572 1.13220 1.22093 0.28469 0.26843 0.37418 1.13229 0.85948 0.94497 0.91006 1.10290 1.31461 1.04764 0.35786 0.48551 0.23134 1.13229 0.85948 0.94737 0.90012 1.35526 1.11332 0.99515 0.50011 0.37791 0.18827 1.13231 0.85946 0.94785 0.90570 1.18992 1.25979 1.01111 0.42013 0.44904 0.19669 1.13228 0.85935 0.94579 0.87619 1.21956 1.00893 1.23631 0.38230 0.14108 0.41861 1.13252 0.85913 0.98057 0.84448 1.04956 1.30145 1.03626 0.27096 0.41363 0.28489 1.13220 0.85953 0.94442 0.87591 1.12152 1.17096 1.20263 0.29684 0.37962 0.41515 1.13231 0.85950 0.94510 0.90266 1.13301 1.13462 1.19312 0.34218 0.34504 0.43766 1.13228 0.85944 0.95116 0.86745 1.23106 1.01875 1.22968 0.44677 0.20689 0.45246 1.13252 0.85915 0.98041 0.83654 1.04547 1.29750 1.04590 0.25543 0.42767 0.29763 1.15978 0.83026 0.89347 0.73784 1.09594 0.91224 0.91814 0.14051 0.12759 0.17449 1.17436 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9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85927 0.94519 0.93524 0.95694 1.17183 1.27227 0.18293 0.39661 0.41756 1.13240 0.85930 0.94438 0.92627 1.05730 1.13048 1.22166 0.26983 0.33449 0.39917 1.13233 0.85948 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-0.04227 0.04374 0.15021 1.17441 0.81397 0.74113 0.55954 0.85063 0.80651 0.90617 0.11724 0.05542 0.13493 1.17453 0.81392 0.75710 0.53706 0.73413 0.82875 0.92514 0.00820 0.06935 0.15818 1.17437 0.81405 0.74423 0.66453 0.97889 0.75489 0.86874 0.21291 0.02292 0.11914 1.17438 0.81401 0.73712 0.76819 0.96327 0.79680 0.83968 0.15354 0.11194 0.13046 1.17435 0.81385 0.75456 0.40563 0.91241 0.85073 0.83676 -0.14580 -0.06722 0.00301 1.17438 0.81379 0.75772 0.41994 0.91418 0.84393 0.83072 -0.14598 0.04501 0.09212 1.17466 0.81401 0.81187 0.20771 0.72848 0.82211 0.87424 0.13770 0.04304 0.05254 1.17437 0.81405 0.76097 0.53463 0.89194 0.85706 0.84933 0.17802 0.25931 0.24389 1.17441 0.81379 0.76436 0.40175 0.95287 0.79497 0.79445 0.01096 0.11676 0.13557 1.17432 0.81406 0.72770 0.77630 0.84020 0.96619 0.80575 0.09381 0.23648 0.10320 1.17417 0.81414 0.72841 0.68846 0.96460 0.84720 0.91200 0.20663 0.08081 0.17035 1.17436 0.81404 0.75852 0.35638 0.89992 0.84170 0.82890 0.06095 0.10678 0.13947 1.17419 0.81431 0.72176 0.73257 0.90548 0.91221 0.91813 0.22098 0.20709 0.21409 1.17470 0.81396 0.81268 0.23799 0.82232 0.87010 0.71843 0.05416 0.10071 0.15050 0.51117 0.26098 0.51062 0.26406 0.51040 0.26607 0.50867 0.24190 0.51315 0.29161 0.50385 0.24850 0.50866 0.22342 0.47745 0.15259 0.47722 0.15127 0.47888 0.15472 0.50770 0.20869 0.51553 0.27747 0.51768 0.22933 0.51253 0.22705 0.50992 0.22533 0.49741 0.21009 0.50186 0.22636 0.50615 0.26358 0.50460 0.21510 0.50622 0.26473 0.48194 0.14309 0.46683 0.14834 0.47072 0.14293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.270260 -0.275284 -0.465150 -0.464653 -0.462925 -0.256873 -0.245809 -0.430339 -0.509824 -0.390408 -0.264106 -0.014313 -0.096361 -0.166444 0.015519 -0.159962 -0.006377 -0.354670 -0.489376 0.461734 0.254195 0.333635 -0.563577 0.040113 -0.538004 -0.586779 0.018976 -0.820797 0.244452 0.227855 0.225319 0.223534 0.249426 0.195240 0.247657 0.267924 0.369957 0.371513 0.366401 0.283608 0.207005 0.252999 0.260419 0.264754 0.292506 0.271779 0.230268 0.280300 0.229050 0.374975 0.384836 0.386345 0.00000 -8.01479838e-02 4.54264376e-01 -2.22455869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2037 1.1546 -0.5654 1.3017 -170.0206 -145.3653 -166.7653 0.2604 11.3350 5.1671 -9.3036 15.3518 -6.0482 0.2604 11.3350 5.1671 -64.2372 106.1085 6.4051 -20.7728 75.3524 55.7103 -8.9533 1.0785 25.3258 42.3221 -8863.4122 -7069.0803 -798.8767 -427.3402 379.9291 -919.0403 105.0273 114.4562 -11.2711 -2368.0481 -1496.3546 -1510.2340 125.0549 111.6878 -208.3037 0 -1541.9581158 5.737E-9 5.023E-5 -6.9169695,11.4136928,-4.4967233,0.1936091,8.4272958,3.8415774 C01 [X(C17H23N1O11)] -0.080148 0.4542644 -0.2224559 @ 0.000146821 -0.000040165 -0.000108773 0.000055000 -0.000026435 0.000086069 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-0.000010982 0.000002052 -0.000011565 0.000008642 -0.000015428 0.000004497 -0.000008735 0.000002853 0.000027301 0.000015196 0.000034764 0.000008948 -0.000015551 0.000018814 -0.000008166 -0.000009333 0.000006123 -0.000016913 -0.000005752 0.000005236 0.000008552 -0.000011006 0.000007285 0.000009693 0.000009412 -0.000019977 0.000017763 0.000002855 -0.000078513 -0.000069346 -0.000011626 -0.000007103 0.000007291 -0.000002742 0.000021135 -0.000007426 0.000017455 -0.000000943 0.000001796 -0.000005955 0.000004363 0.000005413 0.000015260 0.000012755 0.000012585 0.000001756 0.000018662 -0.000010749 0.000015381 -0.000001537 -0.000012413 -0.000003640 0.000001648 0.000000278 0.000010007 0.000000894 0.000002440 -0.000004203 0.000002097 -0.000011519 0.000000381 -0.000007564 -0.000000227 0.000003682 -0.000011687 0.000069263 -0.000023382 0.000005108 0.000011055 0.000004053 394.1819999999998 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000127221 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C17H23NO11)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 394.1819999999998 0 1 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13715.inp" -scrdir="/scratch/" chk=000127221-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 000127221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 16 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000090 0.070156 0.024004 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.633031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3002.1479894920 336 788 336 110 110 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C17H23NO11 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 0 394.1819999999998 AuxInfo=1/0/N:28,26,23,25,19,18,27,20,21,15,29,22,24,13,14,16,17,12,9,10,11,7,8,3,4,5,6,2,1/CRV:3.3,7.3,8.3,9.3,11.3,12.3,13.3,18.2,21.1,22.1/rA:52OOOOOOO1OOOO1N2CCCCCCCC3C3C3C3C3CCC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3;s4s13;s1s13;s5s14;s1s2s16;s6s15;s2;s19;s20;s6s7;s12s20;s8s21;s9s21;s22;s12s24;s27;s10s11s26;s13;s14;s15;s16;s17;s18;s18;s3;s4;s5;s19;s19;s23;s25;s25;s26;s26;s28;s28;s28;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1615788 0.1223481 0.0748674 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 124929 LenC2= 19637 LenP2D= 58913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.19D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 322 322 322 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1541.43351592707 -1541.30539286414 0.128123062931 -1541.76882332060 -0.463430456462 -1541.57757244292 0.191250877684 -1541.90259585698 -0.325023414061 -1541.95639700919 -0.053801152207 -1541.95784016577 -0.001443156582 -1541.95808541975 -0.000245253980 -1541.95812915344 -0.000043733688 -1541.95809254246 0.000036610981 -1541.95809201404 0.000000528416 -1541.95809218624 -0.000000172199 -1541.95809995173 -0.000007765483 -1541.95810048578 -0.000000534052 -1541.95810051096 -0.000000025181 -1541.95810051155 -0.000000000593 -1541.95810051170 -0.000000000149 -1541.95810051180 -0.000000000104 -1541.95810051 18 1.535163782710e+03 -9.620106319276e+03 3.540836446561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 3.66D+02 8.56D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.36D+02 2.48D+00. 156 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 2.76D-01 4.79D-02. 156 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.34D-04 7.24D-04. 123 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 2.02D-08 1.15D-05. 9 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 1.78D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 1.23D-15 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 759 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.398 -8.782 246.194 18.028 16.075 167.236 443.022 -29.388 405.738 58.991 51.360 328.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10339S Fri Jul 7 01:52:35 2017 -18.83311 -18.81442 -18.79996 -18.79164 -18.78747 -18.78314 -18.78106 -18.77610 -18.77134 -18.77071 -18.73948 -13.99591 -10.06487 -10.04571 -10.01120 -9.97219 -9.97196 -9.96909 -9.96881 -9.96869 -9.96093 -9.95122 -9.94727 -9.94008 -9.92881 -9.92714 -9.92139 -9.91958 -9.90346 -1.04194 -1.01726 -0.98686 -0.97858 -0.95979 -0.95818 -0.94828 -0.94274 -0.93027 -0.92791 -0.90227 -0.86339 -0.75118 -0.74269 -0.73077 -0.72034 -0.71103 -0.67705 -0.65120 -0.62186 -0.61550 -0.59830 -0.57973 -0.57061 -0.56192 -0.54270 -0.53292 -0.52033 -0.50357 -0.49346 -0.48378 -0.47858 -0.46950 -0.46555 -0.46085 -0.45377 -0.44628 -0.44284 -0.43329 -0.43115 -0.42195 -0.41718 -0.41119 -0.40533 -0.39986 -0.39785 -0.38900 -0.38265 -0.37792 -0.37481 -0.36977 -0.36773 -0.35883 -0.35526 -0.35434 -0.34852 -0.34327 -0.34091 -0.32869 -0.32808 -0.32570 -0.31386 -0.30965 -0.30792 -0.29844 -0.29661 -0.29435 -0.28954 -0.27156 -0.26262 -0.25324 -0.25086 -0.24289 -0.24121 -0.23953 -0.23436 -0.23296 -0.22472 -0.21075 -0.20551 -0.19842 -0.07690 -0.06234 -0.05180 -0.04035 0.00305 0.02067 0.02421 0.02789 0.04965 0.05282 0.06385 0.07250 0.07657 0.08158 0.08623 0.09710 0.09968 0.10751 0.10929 0.11468 0.11924 0.12350 0.12464 0.12783 0.13465 0.13754 0.14139 0.14469 0.14565 0.14802 0.15422 0.15704 0.16029 0.16548 0.16845 0.17383 0.17735 0.18312 0.18470 0.18937 0.19220 0.19484 0.20112 0.20487 0.20776 0.21823 0.22699 0.23243 0.23579 0.24118 0.24812 0.25131 0.26231 0.26454 0.27158 0.27475 0.28219 0.29225 0.29946 0.30842 0.30991 0.31445 0.31778 0.32261 0.32611 0.33076 0.33260 0.33945 0.34240 0.34736 0.35276 0.36319 0.36482 0.37728 0.37785 0.38403 0.38635 0.39253 0.39638 0.39769 0.40178 0.40939 0.41117 0.41925 0.42375 0.43254 0.44248 0.44661 0.45193 0.45917 0.46131 0.47257 0.47930 0.48007 0.48562 0.49439 0.49970 0.52082 0.52878 0.53220 0.53627 0.55044 0.55888 0.56556 0.57752 0.59015 0.59773 0.60747 0.62641 0.63662 0.63698 0.64800 0.65685 0.65880 0.67652 0.70020 0.70183 0.71650 0.73072 0.73730 0.75284 0.75772 0.76233 0.76732 0.77406 0.78053 0.78981 0.80045 0.81174 0.82330 0.82961 0.83120 0.84686 0.85552 0.86210 0.87163 0.87560 0.88773 0.89147 0.89444 0.90136 0.91134 0.91910 0.93235 0.94037 0.94424 0.95126 0.95761 0.97053 0.97403 0.98748 0.99788 1.00674 1.02081 1.02755 1.03451 1.05006 1.05446 1.05764 1.07663 1.08357 1.08892 1.11070 1.12408 1.12737 1.13494 1.13973 1.15947 1.17175 1.17466 1.19466 1.22712 1.22968 1.23481 1.23913 1.25073 1.28111 1.28586 1.32283 1.32709 1.37375 1.38018 1.38924 1.45924 1.46715 1.49742 1.59442 1.63059 1.67782 1.70499 1.71224 1.71785 1.73457 1.75368 1.76398 1.78695 1.87220 22.32492 22.34035 22.41337 22.43876 22.51440 22.53842 22.55310 22.59682 22.60247 22.60885 22.61013 22.62313 22.64269 22.65075 22.66020 22.68703 22.77328 31.53538 41.42674 41.46447 41.49055 41.50317 41.50641 41.51371 41.53324 41.54265 41.54953 41.55575 41.59385 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O O O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.270328 -0.275367 -0.465155 -0.464712 -0.462931 -0.256638 -0.245601 -0.430318 -0.509784 -0.390429 -0.264167 -0.014290 -0.096097 -0.166398 0.015541 -0.160182 -0.005862 -0.354912 -0.489627 0.461949 0.254148 0.333055 -0.563644 0.040088 -0.538150 -0.586751 0.018956 -0.820786 0.244607 0.227744 0.225298 0.223551 0.249457 0.195146 0.247778 0.267977 0.369939 0.371515 0.366404 0.283642 0.207032 0.253038 0.260464 0.264794 0.292522 0.271783 0.230259 0.280291 0.229043 0.374960 0.384812 0.386341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O O O O O O O N C C C C C C C C C C C C C C C C C -0.270328 -0.275367 -0.095216 -0.093197 -0.096526 -0.256638 -0.245601 -0.055359 -0.124972 -0.004089 -0.264167 -0.014290 0.131646 0.058901 0.239091 0.089275 0.189284 0.160843 0.001047 0.461949 0.254148 0.333055 -0.310605 0.040088 -0.012892 -0.022447 0.018956 -0.081193 0.244607 0.00000 2.83535697e-01 3.59549660e-01 -2.29857082e-01 2.86398417e+02 -8.78170582e+00 2.46194329e+02 1.80276407e+01 1.60745658e+01 1.67236156e+02 -6.2696 -5.7146 -1.6051 0.0003 0.0004 0.0008 18.7326 24.9676 31.0052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9117 24.8145 30.9585 38.3628 50.6417 60.1485 62.4388 72.4146 85.7730 90.3622 101.4948 106.8038 109.0071 131.6271 135.1016 160.3408 165.9483 172.8021 185.8933 206.8786 212.6665 223.1715 242.9119 269.4167 275.8524 285.1004 297.7038 302.6032 308.6664 323.6093 350.3128 363.1317 382.5353 390.1925 403.7068 406.1452 410.3824 425.0988 433.9246 443.1735 463.9900 494.5339 507.8335 515.6103 526.5654 535.0517 550.9569 563.7571 571.6204 580.1649 587.1268 595.7180 603.6035 631.4210 659.7837 680.8490 728.6688 767.5267 789.3781 846.1722 859.3321 864.5218 872.9990 881.6766 917.9033 924.2876 928.5480 929.4270 939.2664 952.2016 965.9923 979.5533 992.1168 1013.8715 1026.5399 1040.1099 1041.4580 1042.5440 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