Gaussian 09 GINC-KIMIK2133 CBGUSER 000047824 EM64L-G09RevD.01 13-May-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 372.2903999999997 0 1 AuxInfo=1/0/N:5,7,6,9,27,28,29,30,8,22,23,25,26,11,14,15,18,19,10,13,16,17,20,21,24,12,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,30.1/rA:56OO1NN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3;s3;s10;s10;s12;s12;s13s14;s13s15;s4s16;s4s17;s16;s17;s1s2s11;s20;s21;s22;s23;s25s27;s26s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s3;s18;s19;s22;s23;s25;s26;s27;s28;s29;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-339.inp" -scrdir="/scratch/" chk=000047824.chk nprocshared=8 mem=31GB #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 000047824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 25 25 26 26 27 27 28 28 29 30 24 56 24 12 13 45 20 21 6 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 14 15 24 41 42 16 17 18 19 18 43 19 44 20 22 21 23 46 47 25 26 27 48 28 49 29 50 30 51 29 52 30 53 54 55 1.3587 0.9809 1.2231 1.4083 1.4105 1.016 1.347 1.3471 1.5322 1.5323 1.0968 1.0969 1.5339 1.0974 1.0975 1.5341 1.0976 1.0974 1.5079 1.0982 1.0981 1.5292 1.0976 1.0976 1.3867 1.3865 1.5121 1.0956 1.0959 1.4052 1.405 1.3948 1.3949 1.395 1.0863 1.3949 1.0863 1.405 1.4057 1.4052 1.4058 1.0869 1.0867 1.3924 1.3924 1.3916 1.0869 1.3917 1.0869 1.3971 1.0886 1.3972 1.0885 1.3889 1.0857 1.389 1.0856 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 24 12 12 13 20 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 14 9 9 9 24 24 41 3 3 16 3 3 18 10 10 18 10 10 19 12 12 20 12 12 21 13 13 14 13 13 15 4 4 16 4 4 17 16 16 27 17 17 28 1 1 2 20 20 29 21 21 30 22 22 29 23 23 30 25 25 27 26 26 28 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 56 13 45 45 21 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 14 15 15 24 41 42 41 42 42 16 17 17 18 19 19 18 43 43 19 44 44 20 22 22 21 23 23 14 46 46 15 47 47 16 25 25 17 26 26 27 48 48 28 49 49 2 11 11 29 50 50 30 51 51 29 52 52 30 53 53 27 54 54 28 55 55 111.8686 132.6287 112.9336 114.4376 120.0913 113.4386 109.0463 109.4176 109.169 108.77 106.7851 112.9481 109.2557 109.1259 109.6203 109.2472 106.4333 116.1746 108.4199 108.7605 108.1835 108.5881 106.277 113.986 109.5168 109.4674 109.0826 109.1809 105.2392 115.1955 108.5956 108.7362 109.1588 108.8162 105.9408 119.4068 119.4049 121.1883 113.391 109.5655 109.1135 108.0012 107.9091 108.7557 120.1826 120.1717 119.6457 119.9941 120.0097 119.9963 119.4039 121.1324 119.4635 119.4072 121.1299 119.4627 118.2376 121.3096 120.4529 118.2387 121.3155 120.4458 120.0001 120.7591 119.2408 120.0043 121.5044 118.4913 121.8976 120.0569 118.0455 121.8891 120.0641 118.0468 120.3765 122.0402 117.5826 120.3794 122.0366 117.5834 122.9744 111.5231 125.4841 121.6545 119.7727 118.5728 121.6558 119.7756 118.5687 119.511 120.2439 120.2451 119.5074 120.2425 120.25 119.9597 119.9319 120.1085 119.9648 119.931 120.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D145 D146 D147 D148 D149 D150 D151 56 56 13 13 45 45 12 12 45 45 21 21 20 20 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 38 38 7 7 7 39 39 39 40 40 40 8 8 15 15 8 8 14 14 9 9 41 41 42 42 3 3 17 17 3 3 16 16 3 3 19 19 3 3 18 18 10 10 43 43 10 10 44 44 12 12 22 22 12 12 20 20 12 12 23 23 12 12 21 21 4 4 16 16 4 4 17 17 16 16 48 48 17 17 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 53 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 24 24 12 12 12 12 13 13 13 13 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 24 24 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 2 11 16 17 16 17 18 19 18 19 16 25 17 26 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 14 15 14 15 14 15 24 41 42 24 41 42 24 41 42 18 43 18 43 19 44 19 44 1 2 1 2 1 2 20 22 20 22 21 23 21 23 14 46 14 46 15 47 15 47 13 46 13 46 13 47 13 47 4 25 4 25 27 48 27 48 4 26 4 26 28 49 28 49 29 50 29 50 30 51 30 51 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 25 54 25 54 26 55 26 55 0.5526 179.071 -89.9574 90.0284 89.9405 -90.0737 179.9887 -0.0373 0.092 -179.9341 -0.0081 -179.9988 0.0054 -179.9985 -176.2453 61.4678 -54.5285 61.8651 -60.4217 -176.418 -54.5984 -176.8853 67.1184 -176.583 -54.5648 60.593 -54.7619 67.2563 -177.5859 61.4089 -176.5729 -61.4151 179.3077 56.8042 -58.0981 -58.6098 178.8867 63.9844 57.6593 -64.8442 -179.7465 177.188 -60.0628 54.7785 55.0451 177.7942 -67.3644 -59.8978 62.8513 177.6927 90.003 -90.0168 -147.256 32.7243 -32.7479 147.2323 177.9922 -61.2724 57.6948 55.5443 176.2796 -64.7531 -59.6411 61.0942 -179.9385 179.9869 -0.1438 0.007 179.8763 -179.9882 0.1517 -0.0083 -179.8684 -175.0338 3.4398 63.3515 -118.1749 -54.0556 124.418 179.9909 -0.0027 0.005 -179.9886 -179.9934 0.0092 -0.0075 179.9951 179.9674 0.0166 -0.0066 -179.9573 -179.9687 -0.0117 0.0053 179.9622 0.0005 179.952 -179.871 0.0805 0.0021 -179.9561 179.8646 -0.0936 0.0028 179.9937 179.9965 -0.0126 179.9985 -0.3033 0.005 179.7031 0.0024 -179.9938 179.9998 0.0036 179.9995 0.2924 0.0021 -179.705 -179.9983 -0.0028 0.0106 -179.9939 179.9947 0.0006 -0.0091 179.9968 0.0049 179.9281 -179.7064 0.2168 -0.0027 -179.9351 179.7172 -0.2152 -0.0009 -179.9906 -179.9964 0.0139 0.0087 179.9864 -179.9971 -0.0194 -0.007 179.9827 -179.9302 0.0595 -0.0026 -179.9803 179.9298 -0.0479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 321 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 138258 LenC2= 18647 LenP2D= 56483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.57D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 321 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00221 0.00302 0.00323 0.00327 0.00363 0.00431 0.00551 0.01254 0.01616 0.01861 0.01977 0.02005 0.02030 0.02054 0.02078 0.02088 0.02111 0.02129 0.02136 0.02152 0.02154 0.02155 0.02163 0.02175 0.02184 0.02185 0.02195 0.02198 0.02210 0.02212 0.02217 0.02222 0.02227 0.02235 0.02254 0.02322 0.02362 0.02458 0.03411 0.03471 0.03493 0.03536 0.03626 0.03800 0.04102 0.04550 0.04786 0.04794 0.04798 0.04811 0.05211 0.05449 0.08264 0.08332 0.08369 0.08428 0.09293 0.09596 0.12175 0.12228 0.12272 0.12286 0.12874 0.13299 0.13892 0.15401 0.15610 0.15882 0.15990 0.15997 0.15998 0.15998 0.16001 0.16003 0.16015 0.16019 0.16028 0.16078 0.20602 0.21744 0.21817 0.21866 0.21898 0.21931 0.21941 0.22006 0.22053 0.22253 0.22586 0.22646 0.22975 0.23852 0.24028 0.24423 0.24487 0.24649 0.24858 0.24925 0.25059 0.25091 0.25731 0.28860 0.29067 0.29187 0.29296 0.29490 0.30690 0.31678 0.32283 0.33867 0.33886 0.33936 0.33951 0.33961 0.33979 0.33994 0.34004 0.34051 0.34059 0.34147 0.34183 0.34981 0.34992 0.35151 0.35189 0.35223 0.35251 0.35261 0.35272 0.35277 0.35324 0.35340 0.35455 0.38558 0.39166 0.41094 0.41983 0.42278 0.42317 0.43003 0.43843 0.44238 0.44648 0.45002 0.45321 0.45557 0.45841 0.46114 0.46302 0.46923 0.46972 0.47078 0.47240 0.47560 0.48859 0.49953 0.51224 0.51716 0.54643 0.55089 0.91304 RFO step: Lambda=-1.13629704D-08. 1 2 0.00101435 0.00000066 0.00000048 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 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 D145 D146 D147 D148 D149 D150 D151 2.65848 1.88206 2.36238 2.66576 2.68827 1.93131 2.59217 2.58979 2.91861 2.91979 2.09796 2.09785 2.93767 2.09559 2.09567 2.91855 2.09812 2.09814 2.87382 2.09437 2.09407 2.91055 2.09163 2.09187 2.68037 2.68218 2.86459 2.09358 2.09409 2.71282 2.71508 2.68529 2.68500 2.66398 2.07321 2.66228 2.07348 2.76128 2.71908 2.75623 2.71920 2.07365 2.06761 2.72162 2.72034 2.63189 2.06524 2.63405 2.07179 2.62812 2.06791 2.62934 2.06795 2.71470 2.07014 2.71351 2.07020 2.07042 2.07024 1.90290 2.24604 2.01309 2.00307 2.05157 1.97452 1.90789 1.90840 1.90776 1.90793 1.85343 1.96884 1.91534 1.91494 1.90330 1.90337 1.85448 1.96909 1.90588 1.90578 1.91247 1.91237 1.85472 1.97053 1.89305 1.89510 1.92065 1.91977 1.86123 1.95749 1.91796 1.91739 1.90913 1.90929 1.84943 2.11714 2.11489 2.05051 1.97694 1.94027 1.93845 1.88152 1.87984 1.84032 2.13974 2.06883 2.07278 2.07067 2.13794 2.07380 2.11951 2.08368 2.07990 2.12766 2.08123 2.07428 2.05654 2.15987 2.06545 2.06578 2.15069 2.06653 2.10124 2.08727 2.09458 2.09354 2.09352 2.09612 2.16238 2.04484 2.07540 2.15512 2.05243 2.07549 2.11128 2.08540 2.08647 2.11281 2.09342 2.07622 2.12335 1.93608 2.22376 2.11170 2.03849 2.13284 2.11206 2.03950 2.13161 2.10501 2.09064 2.08750 2.10153 2.09398 2.08753 2.09508 2.09961 2.08832 2.09655 2.09941 2.08707 -0.00191 3.13859 -0.87854 2.32910 2.49540 -0.58014 2.90289 -0.28146 -0.46995 2.62889 -0.01724 -3.12206 -0.04039 3.11984 -3.13855 1.01866 -1.01277 1.01444 -1.11154 3.14022 -1.00776 -3.13374 1.11802 -3.13633 -1.00523 1.01594 -1.00606 1.12505 -3.13697 1.01580 -3.13628 -1.11511 -3.13755 1.01227 -1.00386 -1.00479 -3.13815 1.12890 1.01333 -1.12003 -3.13616 -3.14137 -1.01381 1.01444 1.01441 -3.14121 -1.11296 -1.01418 1.11339 -3.14155 1.61619 -1.48588 -2.54920 0.63192 -0.50361 2.67751 3.13838 -1.02311 1.02022 1.00578 3.12748 -1.11238 -1.01281 1.10888 -3.13097 -3.11406 0.04250 -0.01059 -3.13721 3.10164 -0.03384 -0.00189 -3.13736 3.12646 -0.01630 0.97213 -2.17064 -1.00593 2.13449 -3.11989 -0.03463 -0.04449 3.04077 3.07109 -0.09140 -0.00703 3.11366 3.09967 -0.05726 -0.00077 3.12549 -3.11017 0.02643 -0.01140 3.12520 0.01201 -3.11419 3.13866 0.01247 0.01291 -3.12369 -3.13477 0.01182 0.05999 -3.11899 -3.02839 0.07582 -3.14128 -0.00796 -0.05629 3.07703 0.05292 -3.10754 -3.06879 0.05393 3.11394 -0.06938 -0.04856 3.05130 3.06449 -0.05840 -0.04222 3.11807 3.10263 -0.03322 -0.02120 3.12613 0.00150 3.13466 -3.13181 0.00134 0.00939 3.13217 -3.09087 0.03191 -0.01304 -3.13467 3.10882 -0.01280 -0.01859 -3.14066 3.11695 -0.00512 0.03439 -3.12704 -3.09878 0.02297 0.02510 -3.13588 -3.09775 0.02446 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00001 0.00006 0.00005 0.00029 0.00025 0.00026 0.00022 0.00024 0.00020 0.00000 -0.00025 -0.00026 -0.00003 -0.00028 -0.00030 -0.00003 -0.00028 -0.00029 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00225 0.00243 0.00250 0.00268 0.00251 0.00268 -0.00014 -0.00004 -0.00015 -0.00005 0.00007 0.00011 0.00009 0.00012 0.00002 -0.00002 -0.00007 -0.00011 -0.00007 0.00002 0.00002 0.00011 0.00006 0.00010 0.00002 0.00006 0.00003 -0.00005 0.00001 -0.00007 0.00010 0.00018 0.00001 0.00009 -0.00018 -0.00023 -0.00008 -0.00012 0.00003 0.00007 0.00000 0.00004 -0.00003 0.00004 0.00000 0.00007 0.00004 0.00006 -0.00004 -0.00001 -0.00002 -0.00003 -0.00006 -0.00007 0.00001 -0.00002 0.00006 0.00003 -0.00004 -0.00004 -0.00010 -0.00010 -0.00003 -0.00001 -0.00006 -0.00004 0.00002 -0.00002 0.00003 -0.00001 0.00005 0.00003 0.00008 0.00006 0.00002 0.00007 0.00002 0.00007 2.65848 1.88206 2.36240 2.66572 2.68838 1.93130 2.59217 2.58980 2.91862 2.91980 2.09796 2.09785 2.93764 2.09560 2.09567 2.91855 2.09812 2.09814 2.87382 2.09438 2.09407 2.91054 2.09163 2.09187 2.68040 2.68215 2.86458 2.09362 2.09405 2.71279 2.71511 2.68531 2.68494 2.66395 2.07321 2.66233 2.07348 2.76126 2.71910 2.75623 2.71918 2.07364 2.06761 2.72162 2.72036 2.63189 2.06524 2.63406 2.07179 2.62812 2.06791 2.62933 2.06795 2.71472 2.07014 2.71352 2.07020 2.07042 2.07024 1.90289 2.24593 2.01316 2.00298 2.05156 1.97449 1.90789 1.90842 1.90777 1.90792 1.85343 1.96886 1.91531 1.91494 1.90333 1.90335 1.85448 1.96909 1.90588 1.90577 1.91244 1.91240 1.85473 1.97055 1.89303 1.89513 1.92065 1.91975 1.86122 1.95748 1.91798 1.91738 1.90916 1.90927 1.84942 2.11713 2.11491 2.05050 1.97695 1.94015 1.93857 1.88140 1.87997 1.84031 2.13967 2.06892 2.07274 2.07059 2.13801 2.07382 2.11951 2.08367 2.07992 2.12767 2.08125 2.07424 2.05660 2.15980 2.06547 2.06578 2.15070 2.06652 2.10123 2.08725 2.09460 2.09352 2.09358 2.09607 2.16235 2.04488 2.07539 2.15513 2.05241 2.07550 2.11127 2.08536 2.08652 2.11282 2.09349 2.07614 2.12334 1.93610 2.22375 2.11169 2.03850 2.13283 2.11206 2.03947 2.13164 2.10499 2.09065 2.08751 2.10154 2.09396 2.08754 2.09510 2.09959 2.08832 2.09653 2.09942 2.08707 -0.00173 3.13894 -0.87891 2.32875 2.49581 -0.57972 2.90345 -0.28080 -0.47014 2.62880 -0.01723 -3.12212 -0.04047 3.11972 -3.13859 1.01858 -1.01282 1.01440 -1.11162 3.14016 -1.00781 -3.13383 1.11795 -3.13681 -1.00573 1.01543 -1.00654 1.12453 -3.13749 1.01533 -3.13679 -1.11562 -3.13772 1.01211 -1.00401 -1.00496 -3.13831 1.12875 1.01317 -1.12018 -3.13631 -3.14138 -1.01377 1.01447 1.01443 -3.14114 -1.11290 -1.01417 1.11344 -3.14150 1.61647 -1.48564 -2.54893 0.63214 -0.50337 2.67771 3.13838 -1.02336 1.01996 1.00575 3.12719 -1.11267 -1.01284 1.10860 -3.13126 -3.11411 0.04250 -0.01060 -3.13717 3.10164 -0.03382 -0.00193 -3.13738 3.12872 -0.01387 0.97463 -2.16796 -1.00343 2.13717 -3.12003 -0.03467 -0.04464 3.04072 3.07117 -0.09130 -0.00694 3.11378 3.09969 -0.05728 -0.00084 3.12538 -3.11024 0.02645 -0.01138 3.12531 0.01207 -3.11408 3.13869 0.01253 0.01294 -3.12374 -3.13476 0.01174 0.06009 -3.11881 -3.02838 0.07591 -3.14146 -0.00819 -0.05637 3.07690 0.05296 -3.10747 -3.06879 0.05398 3.11392 -0.06935 -0.04856 3.05137 3.06453 -0.05834 -0.04226 3.11806 3.10261 -0.03325 -0.02126 3.12606 0.00151 3.13463 -3.13176 0.00137 0.00935 3.13213 -3.09098 0.03180 -0.01307 -3.13468 3.10876 -0.01284 -0.01857 -3.14069 3.11699 -0.00513 0.03444 -3.12702 -3.09870 0.02303 0.02513 -3.13580 -3.09773 0.02453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.008156 0.001014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.624012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 22 23 23 25 25 26 26 27 27 28 28 29 30 24 56 24 12 13 45 20 21 6 7 31 32 8 33 34 9 35 36 10 37 38 11 39 40 14 15 24 41 42 16 17 18 19 18 43 19 44 20 22 21 23 46 47 25 26 27 48 28 49 29 50 30 51 29 52 30 53 54 55 1.4068 0.9959 1.2501 1.4107 1.4226 1.022 1.3717 1.3705 1.5445 1.5451 1.1102 1.1101 1.5545 1.1089 1.109 1.5444 1.1103 1.1103 1.5208 1.1083 1.1081 1.5402 1.1068 1.107 1.4184 1.4193 1.5159 1.1079 1.1081 1.4356 1.4368 1.421 1.4208 1.4097 1.0971 1.4088 1.0972 1.4612 1.4389 1.4585 1.4389 1.0973 1.0941 1.4402 1.4395 1.3927 1.0929 1.3939 1.0963 1.3907 1.0943 1.3914 1.0943 1.4366 1.0955 1.4359 1.0955 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 24 12 12 13 20 6 6 6 7 7 31 5 5 5 8 8 33 5 5 5 9 9 35 6 6 6 10 10 37 7 7 7 11 11 39 8 8 14 9 9 9 24 24 41 3 3 16 3 3 18 10 10 18 10 10 19 12 12 20 12 12 21 13 13 14 13 13 15 4 4 16 4 4 17 16 16 27 17 17 28 1 1 2 20 20 29 21 21 30 22 22 29 23 23 30 25 25 27 26 26 28 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 56 13 45 45 21 7 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 10 37 38 37 38 38 11 39 40 39 40 40 14 15 15 24 41 42 41 42 42 16 17 17 18 19 19 18 43 43 19 44 44 20 22 22 21 23 23 14 46 46 15 47 47 16 25 25 17 26 26 27 48 48 28 49 49 2 11 11 29 50 50 30 51 51 29 52 52 30 53 53 27 54 54 28 55 55 109.0283 128.6888 115.3415 114.7676 117.5462 113.1316 109.3141 109.3433 109.3064 109.3162 106.1936 112.8062 109.7409 109.7182 109.051 109.0549 106.254 112.8203 109.1991 109.1933 109.5764 109.5706 106.2679 112.9033 108.4639 108.5809 110.0453 109.9948 106.6409 112.1559 109.8913 109.8586 109.3849 109.3942 105.9645 121.3035 121.1741 117.4855 113.2705 111.1694 111.0649 107.8034 107.707 105.4423 122.5979 118.535 118.7616 118.6408 122.4952 118.8197 121.439 119.3862 119.1694 121.9059 119.2458 118.8474 117.8312 123.7515 118.3414 118.3607 123.2252 118.4037 120.392 119.5918 120.0104 119.951 119.9498 120.0986 123.8951 117.1604 118.9118 123.4792 117.5955 118.9169 120.9673 119.4848 119.5462 121.0553 119.9439 118.9584 121.6588 110.9292 127.412 120.9914 116.797 122.2025 121.0121 116.8548 122.1323 120.6081 119.785 119.6051 120.4088 119.9761 119.6064 120.0391 120.299 119.6521 120.1233 120.2873 119.5801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D144 D145 D146 D147 D148 D149 D150 56 56 13 13 45 45 12 12 45 45 21 21 20 20 7 7 7 31 31 31 32 32 32 6 6 6 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 5 5 5 35 35 35 36 36 36 6 6 37 37 38 38 7 7 7 39 39 39 40 40 40 8 8 15 15 8 8 14 14 9 9 41 41 42 42 3 3 17 17 3 3 16 16 3 3 19 19 3 3 18 18 10 10 43 43 10 10 44 44 12 12 22 22 12 12 20 20 12 12 23 23 12 12 21 21 4 4 16 16 4 4 17 17 16 16 48 48 17 17 49 49 20 20 50 50 21 21 51 51 22 22 52 52 23 23 53 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 24 24 12 12 12 12 13 13 13 13 20 20 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 24 24 24 24 24 24 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 2 11 16 17 16 17 18 19 18 19 16 25 17 26 8 33 34 8 33 34 8 33 34 9 35 36 9 35 36 9 35 36 10 37 38 10 37 38 10 37 38 11 39 40 11 39 40 11 39 40 14 15 14 15 14 15 24 41 42 24 41 42 24 41 42 18 43 18 43 19 44 19 44 1 2 1 2 1 2 20 22 20 22 21 23 21 23 14 46 14 46 15 47 15 47 13 46 13 46 13 47 13 47 4 25 4 25 27 48 27 48 4 26 4 26 28 49 28 49 29 50 29 50 30 51 30 51 29 52 29 52 30 53 30 53 27 54 27 54 28 55 28 55 25 54 25 54 26 55 26 -0.1095 179.828 -50.3368 133.4477 142.9758 -33.2398 166.3233 -16.1262 -26.9259 150.6245 -0.988 -178.8806 -2.3141 178.7536 -179.8256 58.3649 -58.0273 58.1229 -63.6866 179.9212 -57.7403 -179.5499 64.0579 -179.6988 -57.5952 58.2093 -57.643 64.4606 -179.7349 58.2008 -179.6956 -63.8911 -179.7683 57.9991 -57.5168 -57.5702 -179.8028 64.6814 58.0596 -64.173 -179.6888 -179.9873 -58.087 58.1233 58.1216 -179.978 -63.7677 -58.108 63.7924 -179.9973 92.6006 -85.1348 -146.0583 36.2063 -28.8546 153.41 179.8159 -58.6197 58.4545 57.6268 179.1913 -63.7346 -58.03 63.5344 -179.3914 -178.4226 2.4353 -0.6066 -179.7487 177.7109 -1.9387 -0.108 -179.7577 179.1331 -0.9339 55.6987 -124.3683 -57.6358 122.2972 -178.7564 -1.9843 -2.549 174.2231 175.9606 -5.2371 -0.4026 178.3997 177.5978 -3.2806 -0.0441 179.0775 -178.1996 1.5145 -0.6534 179.0607 0.6882 -178.4297 179.8321 0.7142 0.7397 -178.974 -179.6093 0.677 3.4369 -178.705 -173.5139 4.3442 -179.982 -0.456 -3.2253 176.3007 3.0323 -178.0488 -175.8287 3.0902 178.4159 -3.9753 -2.7824 174.8265 175.5825 -3.3459 -2.4193 178.6523 177.7676 -1.9036 -1.2149 179.1139 0.086 179.6025 -179.4397 0.0768 0.538 179.4601 -177.094 1.8281 -0.7473 -179.6031 178.1223 -0.7335 -1.0654 -179.9468 178.5882 -0.2932 1.9703 -179.1664 -177.5471 1.3161 1.4382 -179.6724 -177.4879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2903999999997 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.3594 0.8800 1.9588 2.1772 -184.6341 -166.0945 -168.2661 -21.9115 1.1842 -1.0375 -11.6359 6.9038 4.7321 -21.9115 1.1842 -1.0375 -39.6632 33.9652 19.8969 122.1125 129.8919 4.0279 14.4644 -8.1914 -2.3158 33.5268 -29770.7145 -3299.2380 -968.6053 -2666.5807 -131.7792 160.2372 22.4720 65.9794 -24.7088 -5867.3853 -5320.6840 -791.1019 -159.1423 -85.0362 -51.6638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2903999999997 AuxInfo=1/0/N:5,7,6,9,27,28,29,30,8,22,23,25,26,11,14,15,18,19,10,13,16,17,20,21,24,12,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,30.1/rA:56OO1NN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3;s3;s10;s10;s12;s12;s13s14;s13s15;s4s16;s4s17;s16;s17;s1s2s11;s20;s21;s22;s23;s25s27;s26s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s3;s18;s19;s22;s23;s25;s26;s27;s28;s29;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3045236 0.0379841 0.0357013 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= 318 318 318 318 318 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27028 NPrTT= 138258 LenC2= 18408 LenP2D= 55744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.69D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 312 314 314 315 315 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1264.08232508257 -1264.27404803293 -0.191722950354 -1264.40435279210 -0.130304759170 -1263.36528818711 1.039064604988 -1264.54225909454 -1.176970907430 -1264.63466708017 -0.092407985627 -1264.63971776041 -0.005050680245 -1264.64011980087 -0.000402040461 -1264.64034643003 -0.000226629154 -1264.64036944406 -0.000023014039 -1264.64009285979 0.000276584276 -1264.64009259753 0.000000262255 -1264.64009313444 -0.000000536902 -1264.64009332903 -0.000000194595 -1264.64009345289 -0.000000123860 -1264.64009345890 -0.000000006009 -1264.64009345935 -0.000000000447 -1264.64009345935 0.000000000000 -1264.64009346 18 1.260265684017e+03 -7.925010130128e+03 2.909443566623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363870. IVT= 395302 IEndB= 395302 NGot= 4160749568 MDV= 2230379011 LenX= 2230379011 LenY= 2230254666 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= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41397458e-01 3.46208781e-01 7.70646712e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006936413 0.031001414 0.003281744 -0.017952454 -0.040679469 -0.007470870 -0.006108036 -0.007060490 0.029280075 0.025720149 0.011099742 -0.019952808 -0.005099057 -0.000421621 -0.001088690 -0.003613374 0.001059752 -0.001872237 -0.002592361 0.009605308 0.003031132 -0.001069376 -0.005372992 -0.000843086 0.000974495 -0.013045754 -0.001422650 -0.036208377 -0.010322820 -0.007993231 0.005817992 -0.001958934 -0.000739467 -0.012136458 -0.002021591 -0.009331387 0.030005722 0.010409699 -0.007560091 0.009872711 0.001794688 0.011366081 0.012659759 0.005496623 -0.005315988 -0.026406853 -0.004804895 0.019221329 -0.023035502 -0.015969589 0.017166419 -0.003952800 -0.003513069 0.017327406 -0.001229210 0.003770502 -0.020392323 0.005299421 0.016484471 -0.003690053 0.012772562 -0.009129340 -0.008020035 -0.000175418 -0.029528064 0.001873683 -0.015487867 0.022707889 0.010902659 0.030943225 0.009308249 0.004121142 0.029050504 -0.026996487 -0.020151555 0.008391577 0.042960345 -0.007973888 -0.023389733 -0.007803457 0.017675828 -0.022211649 -0.011877149 0.016963639 0.022893881 0.017413210 -0.017688654 0.026882007 0.003833874 -0.020006289 -0.002795074 -0.006761699 0.004619340 0.000204821 -0.005051801 -0.007039048 0.001266656 0.003061741 0.006798195 0.003244437 0.005629954 -0.004088037 0.001953172 0.005099706 0.007498533 0.003630276 0.006410909 -0.005002326 -0.002309325 -0.000883829 -0.006964976 -0.004132377 -0.003964389 0.004968815 -0.002169063 -0.003669430 -0.005444004 -0.002694567 -0.005409194 0.003200862 0.000390721 0.007484745 0.004941571 0.000478182 0.009003559 -0.001116437 -0.004868821 -0.002602616 0.003534271 -0.003439564 -0.000617262 -0.005589815 -0.000705333 -0.001507613 0.007534066 0.004418574 -0.000008903 0.006333508 0.006713368 0.002081224 -0.001846920 -0.006008551 0.004171005 0.003195606 -0.002608292 -0.007489098 0.001237853 0.001805265 0.005455280 -0.001465350 0.004298521 -0.002905588 -0.002939819 -0.001501949 -0.006311238 0.001289959 -0.004495898 0.003851515 0.003088159 0.004646227 -0.003064508 -0.003287883 0.002009274 0.005881716 -0.001726904 -0.011009747 -0.004324232 -0.002427058 0.042960345 0.012157234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1264.67754911578 -1264.67755657374 -0.000007457963 -1264.67755656057 0.000000013169 -1264.67755660236 -0.000000041789 -1264.67755661224 -0.000000009884 -1264.67755661358 -0.000000001336 -1264.67755661360 -0.000000000021 -1264.67755661361 -0.000000000014 -1264.67755661365 -0.000000000034 -1264.67755661 9 1.258211406858e+03 -7.854444848994e+03 2.875249718498e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1952363870. IVT= 395302 IEndB= 395302 NGot= 4160749568 MDV= 2230379011 LenX= 2230379011 LenY= 2230254666 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= 62128 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811294 -18.769727 -14.037956 -13.985910 -10.040263 -9.966524 -9.956509 -9.941212 -9.940382 -9.925268 -9.923494 -9.919790 -9.916331 -9.914075 -9.912405 -9.911486 -9.910752 -9.909820 -9.909303 -9.908639 -9.907858 -9.907195 -9.906789 -9.905341 -9.902697 -9.899578 -9.899331 -9.896839 -9.894894 -9.893986 -1.017382 -0.937612 -0.884417 -0.857831 -0.782286 -0.777991 -0.760961 -0.741762 -0.729668 -0.714225 -0.689744 -0.685894 -0.680311 -0.678023 -0.658434 -0.648656 -0.611896 -0.596704 -0.574897 -0.568618 -0.562307 -0.543339 -0.535852 -0.526606 -0.520736 -0.517927 -0.503067 -0.496845 -0.476039 -0.470812 -0.445642 -0.442214 -0.428442 -0.427697 -0.422974 -0.419028 -0.412761 -0.411773 -0.409775 -0.399258 -0.392862 -0.386472 -0.383416 -0.380528 -0.376242 -0.374763 -0.372147 -0.369435 -0.361531 -0.349188 -0.344343 -0.340180 -0.337142 -0.328856 -0.326135 -0.320111 -0.315974 -0.314726 -0.309276 -0.305810 -0.302638 -0.297539 -0.290599 -0.289343 -0.284612 -0.281561 -0.280261 -0.277232 -0.253317 -0.235497 -0.235351 -0.228798 -0.226675 -0.200600 -0.198537 -0.173514 -0.100975 -0.052885 -0.050418 -0.043692 -0.034024 -0.029431 -0.003975 0.012701 0.036728 0.050050 0.075399 0.080923 0.083790 0.091009 0.092729 0.097122 0.103300 0.107428 0.110130 0.124287 0.125802 0.130122 0.135113 0.135344 0.139067 0.139648 0.141074 0.143690 0.147519 0.148627 0.151222 0.155280 0.158938 0.161297 0.161828 0.166010 0.169234 0.178647 0.182029 0.183202 0.184884 0.187352 0.199446 0.201621 0.207811 0.217132 0.218909 0.219579 0.223904 0.226435 0.227287 0.234436 0.235019 0.239529 0.244195 0.249969 0.253748 0.254549 0.262745 0.267255 0.273029 0.273444 0.277947 0.281896 0.283751 0.293115 0.297774 0.297835 0.303538 0.306206 0.310087 0.313857 0.316479 0.322351 0.328183 0.330235 0.333325 0.337328 0.345152 0.348132 0.350556 0.355244 0.357384 0.359928 0.364858 0.367524 0.370740 0.371733 0.376581 0.380179 0.381260 0.381832 0.384240 0.388337 0.390095 0.393501 0.400318 0.405802 0.408702 0.410301 0.412177 0.419343 0.428362 0.429798 0.433062 0.439259 0.439615 0.442023 0.450334 0.457491 0.459700 0.466281 0.471897 0.476828 0.485190 0.489160 0.498867 0.501954 0.506876 0.512694 0.521492 0.529338 0.532627 0.540926 0.551378 0.559083 0.564348 0.579312 0.585627 0.598939 0.604131 0.605490 0.614521 0.618416 0.624739 0.628607 0.632346 0.638988 0.648955 0.654370 0.655487 0.662850 0.671827 0.686400 0.700565 0.708235 0.721436 0.726178 0.744444 0.757481 0.764597 0.774435 0.782092 0.801593 0.803469 0.804100 0.835312 0.845779 0.856094 0.867857 0.880225 0.897872 0.902733 0.918213 0.929121 0.933903 0.938701 0.944181 0.953400 0.961065 0.968215 0.971361 0.978134 0.983472 0.989464 0.996189 1.008869 1.010427 1.016408 1.027984 1.035750 1.038567 1.050953 1.075876 1.078445 1.093872 1.094972 1.126781 1.127572 1.139835 1.146842 1.148578 1.157761 1.167681 1.171342 1.182445 1.205590 1.213252 1.223280 1.239040 1.248548 1.258852 1.288504 1.310228 1.336444 1.355996 1.395056 1.419279 1.470682 1.473707 1.503771 1.516634 1.529130 1.562226 1.565409 1.675617 22.271368 22.348793 22.393579 22.449150 22.507341 22.513694 22.545080 22.565006 22.571044 22.578860 22.581577 22.603101 22.622686 22.635755 22.648820 22.669927 22.679247 22.681688 22.686825 22.690180 22.691932 22.724949 22.757002 22.775081 22.784519 22.796785 31.552215 31.587860 41.450431 41.519658 29.116230 29.117233 22.045247 22.045264 15.957886 15.954924 15.956818 15.953400 15.953558 15.952519 15.952863 15.955919 15.954411 15.955759 15.955744 15.955380 15.954477 15.955637 15.955344 15.954931 15.954045 15.954492 15.954293 15.954031 15.953978 15.958051 15.956902 15.958096 15.958114 15.957964 2.510722 2.858594 1.813197 1.830664 1.524205 1.506499 1.613218 1.372244 1.547729 1.497082 1.576760 1.595331 1.618326 1.657759 1.638716 1.646776 1.604511 1.587166 1.562955 1.505957 1.543258 1.608930 1.526971 1.547614 1.185933 1.452211 1.494038 1.285387 1.283779 1.271625 1.625872 0.928441 1.486112 1.189636 1.321940 1.296879 1.687792 1.788968 1.302380 1.375604 1.252305 1.197084 1.222542 1.224061 1.326863 1.433373 1.231162 1.201448 1.308331 1.314622 1.431610 1.435032 1.791546 1.270433 1.175185 1.255850 1.347747 1.374684 1.376932 1.464316 1.302812 1.323993 1.192455 1.174823 1.276858 1.143445 1.357763 2.244765 1.313111 1.280907 2.282463 1.155529 1.202728 1.873368 1.377241 1.533028 1.490278 2.265144 1.459247 1.375242 1.466509 1.536804 1.653955 1.591966 1.558605 1.393533 1.055726 1.099502 1.148759 1.704754 1.450488 1.153646 1.212989 1.239554 1.208297 1.092425 1.389506 1.240536 1.183939 1.324228 1.358661 1.691873 2.227214 1.228962 1.361712 1.197017 1.325204 1.281138 1.349368 1.286708 1.329646 1.380870 1.649138 1.300000 1.236693 1.199923 1.596268 1.160155 1.240109 1.603165 1.452211 1.509557 1.366862 1.343722 1.364781 1.296628 1.416369 1.625202 1.899432 1.317790 1.229992 1.184422 1.497876 1.560212 1.470823 1.873495 1.507581 1.124322 1.326923 1.408861 1.342633 1.300079 1.264450 1.176336 1.576518 1.449949 1.582119 1.657780 1.698806 1.784768 1.604857 1.721778 1.425160 1.589297 1.630434 1.663547 1.758316 1.955242 1.747791 1.580321 1.860434 1.760730 1.784166 1.582350 1.692250 2.009140 1.768151 1.872452 1.836499 1.921955 1.743095 1.618500 1.748828 1.813072 2.142877 1.738729 2.125216 1.835840 1.863287 1.987364 2.057046 2.215363 1.845415 2.063642 2.114767 1.990862 1.621545 2.121594 2.177650 2.064201 2.063995 2.005158 3.161332 2.149913 1.938558 2.412770 2.404207 2.053795 2.123849 2.161391 2.015244 2.028352 2.261715 2.102289 2.097606 2.267173 2.355984 2.520885 2.683921 1.983485 2.443305 2.754866 2.201003 2.660714 2.536878 2.374156 2.707683 2.150727 2.391509 2.521047 1.927057 2.805371 2.278828 2.330624 2.249935 2.448435 2.235814 2.410788 2.576219 2.348373 2.461667 2.388641 2.276707 2.971783 2.689937 2.785690 2.710139 2.696839 2.989560 2.972341 2.803046 2.842619 2.881368 2.925983 2.890464 2.982778 2.800332 2.900902 3.022565 2.788358 2.591131 2.898666 2.783369 3.052797 2.835932 2.826227 2.807257 2.926447 2.862226 2.601512 2.632252 2.804190 2.873439 2.821939 2.689981 2.673564 2.742769 2.725140 2.609392 2.758280 2.584656 2.592846 2.818706 2.736410 2.669628 2.711148 3.180235 2.776112 2.830425 2.746685 2.798958 2.771156 2.848528 2.833078 2.941940 2.988282 2.949006 3.885152 3.224879 4.621692 4.095097 5.157754 57.411737 57.407953 57.404486 57.406903 57.412733 57.413962 57.411361 57.399289 57.401070 57.405667 57.410181 57.415488 57.404260 57.407054 57.395179 57.381072 57.397369 57.373260 57.385623 57.400322 57.400936 57.401047 57.394596 57.383494 57.382584 57.383228 80.070076 80.066919 105.854758 105.843193 1.258211406858D+03 PT17879.200S 2017-05-13T21:36:26.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85944 0.95187 0.86717 1.03296 1.18446 1.26083 0.21775 0.38985 0.49988 1.13248 0.85921 0.97528 0.83844 1.27906 1.09986 1.02044 0.40682 0.24314 0.36185 1.15894 0.83127 0.79698 0.76499 0.96483 1.22881 0.97331 0.13150 0.48001 0.19209 1.15964 0.83033 0.87977 0.75182 1.04337 0.96185 0.95304 0.25215 -0.12351 0.26900 1.17426 0.81420 0.72506 0.60510 0.86870 0.88361 0.92196 0.05323 0.12630 0.20143 1.17428 0.81418 0.72768 0.60035 0.86239 0.88359 0.92253 0.05921 0.12689 0.21934 1.17426 0.81420 0.72412 0.60796 0.86525 0.88683 0.92106 0.05335 0.13921 0.18797 1.17422 0.81412 0.72187 0.68149 0.87498 0.88794 0.93101 0.08660 0.15802 0.25467 1.17424 0.81425 0.72375 0.60550 0.86271 0.88064 0.93515 0.05547 0.10309 0.22315 1.17431 0.81394 0.75311 0.35957 0.90340 0.80228 0.91855 -0.14287 0.14978 -0.28107 1.17420 0.81418 0.72848 0.61981 0.85077 0.91815 0.93741 0.08136 0.14771 0.22336 1.17430 0.81371 0.75837 0.35057 0.83399 0.94920 0.80942 0.08067 -0.05566 0.14508 1.17438 0.81401 0.76796 0.28494 0.82061 0.81170 0.95499 -0.09208 0.15267 -0.18367 1.17434 0.81400 0.75163 0.53245 0.91650 0.78732 0.93398 0.13895 0.24397 0.13217 1.17435 0.81397 0.75135 0.54461 0.91657 0.78170 0.93858 0.09250 0.23345 0.19546 1.17424 0.81362 0.75937 0.40103 0.88635 0.94312 0.83624 -0.01204 -0.12135 0.08143 1.17424 0.81362 0.75935 0.40134 0.88744 0.94055 0.83766 -0.02333 -0.11072 0.08229 1.17426 0.81407 0.74258 0.53377 0.91801 0.82471 0.91923 0.12402 0.24975 0.17504 1.17427 0.81402 0.74739 0.51286 0.92683 0.81740 0.91472 0.13182 0.24750 0.11110 1.17425 0.81371 0.77120 0.30815 0.89708 0.89999 0.84694 0.10705 0.10059 0.15981 1.17425 0.81371 0.77118 0.30831 0.86702 0.94320 0.83365 0.20964 -0.04686 0.20478 1.17433 0.81396 0.75179 0.55192 0.88726 0.92143 0.82666 0.17722 0.04707 0.22650 1.17433 0.81396 0.75180 0.55178 0.88296 0.92734 0.82491 0.19273 0.02499 0.23335 1.17461 0.81396 0.80959 0.21036 0.90428 0.82422 0.72676 0.12665 0.07328 0.18078 1.17435 0.81396 0.75524 0.53682 0.88227 0.92918 0.82149 0.20375 -0.00879 0.21532 1.17435 0.81396 0.75525 0.53684 0.88403 0.92637 0.82250 0.16656 0.04536 0.19837 1.17436 0.81406 0.75511 0.52722 0.86567 0.95209 0.81297 0.05906 0.16350 0.14151 1.17436 0.81406 0.75508 0.52709 0.87320 0.94111 0.81644 0.12689 0.06761 0.16992 1.17438 0.81408 0.75674 0.53109 0.87362 0.93693 0.81449 0.12133 0.04157 0.17071 1.17438 0.81408 0.75671 0.53105 0.86370 0.95110 0.81024 0.05371 0.13972 0.14033 0.51873 0.28267 0.51881 0.28225 0.51871 0.26962 0.51852 0.27098 0.51900 0.29250 0.51911 0.28591 0.51848 0.27400 0.51859 0.27603 0.51637 0.26755 0.51643 0.26706 0.51150 0.23931 0.51129 0.24049 0.52118 0.23689 0.52099 0.23696 0.50001 0.20914 0.52084 0.25062 0.51896 0.23238 0.51694 0.21523 0.51698 0.21528 0.51581 0.21801 0.51583 0.21795 0.52025 0.24135 0.52032 0.24155 0.51978 0.24090 0.51978 0.24104 0.47838 0.14407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.396497 -0.216588 -0.522726 0.022542 -0.373852 -0.390426 -0.374221 -0.584919 -0.377951 0.549012 -0.495423 0.140357 0.494497 -0.425316 -0.442536 0.237978 0.237566 -0.475432 -0.397904 -0.078755 -0.078884 -0.378120 -0.378138 0.155519 -0.323585 -0.323588 -0.265551 -0.265766 -0.234950 -0.235022 0.198599 0.198940 0.211674 0.210496 0.188499 0.194981 0.207516 0.205379 0.216080 0.216512 0.249193 0.248228 0.241928 0.242049 0.290858 0.228535 0.248662 0.267837 0.267736 0.266179 0.266217 0.238406 0.238126 0.239319 0.239179 0.377553 0.00000 -9.96652 -9.95651 -9.94121 -9.94038 -9.92527 -9.92349 -9.91979 -9.91633 -9.91407 -9.91240 -9.91149 -9.91075 -9.90982 -9.90930 -9.90864 -9.90786 -9.90719 -9.90679 -9.90534 -9.90270 -9.89958 -9.89933 -9.89684 -9.89489 -9.89399 -1.01738 -0.93761 -0.88442 -0.85783 -0.78229 -0.77799 -0.76096 -0.74176 -0.72967 -0.71422 -0.68974 -0.68589 -0.68031 -0.67802 -0.65843 -0.64866 -0.61190 -0.59670 -0.57490 -0.56862 -0.56231 -0.54334 -0.53585 -0.52661 -0.52074 -0.51793 -0.50307 -0.49685 -0.47604 -0.47081 -0.44564 -0.44221 -0.42844 -0.42770 -0.42297 -0.41903 -0.41276 -0.41177 -0.40978 -0.39926 -0.39286 -0.38647 -0.38342 -0.38053 -0.37624 -0.37476 -0.37215 -0.36943 -0.36153 -0.34919 -0.34434 -0.34018 -0.33714 -0.32886 -0.32614 -0.32011 -0.31597 -0.31473 -0.30928 -0.30581 -0.30264 -0.29754 -0.29060 -0.28934 -0.28461 -0.28156 -0.28026 -0.27723 -0.25332 -0.23550 -0.23535 -0.22880 -0.22667 -0.20060 -0.19854 -0.17351 -0.10097 -0.05288 -0.05042 -0.04369 -0.03402 -0.02943 -0.00397 0.01270 0.03673 0.05005 0.07540 0.08092 0.08379 0.09101 0.09273 0.09712 0.10330 0.10743 0.11013 0.12429 0.12580 0.13012 0.13511 0.13534 0.13907 0.13965 0.14107 0.14369 0.14752 0.14863 0.15122 0.15528 0.15894 0.16130 0.16183 0.16601 0.16923 0.17865 0.18203 0.18320 0.18488 0.18735 0.19945 0.20162 0.20781 0.21713 0.21891 0.21958 0.22390 0.22644 0.22729 0.23444 0.23502 0.23953 0.24419 0.24997 0.25375 0.25455 0.26274 0.26725 0.27303 0.27344 0.27795 0.28190 0.28375 0.29312 0.29777 0.29784 0.30354 0.30621 0.31009 0.31386 0.31648 0.32235 0.32818 0.33024 0.33333 0.33733 0.34515 0.34813 0.35056 0.35524 0.35738 0.35993 0.36486 0.36752 0.37074 0.37173 0.37658 0.38018 0.38126 0.38183 0.38424 0.38834 0.39010 0.39350 0.40032 0.40580 0.40870 0.41030 0.41218 0.41934 0.42836 0.42980 0.43306 0.43926 0.43961 0.44202 0.45033 0.45749 0.45970 0.46628 0.47190 0.47683 0.48519 0.48916 0.49887 0.50195 0.50688 0.51269 0.52149 0.52934 0.53263 0.54093 0.55138 0.55908 0.56435 0.57931 0.58563 0.59894 0.60413 0.60549 0.61452 0.61842 0.62474 0.62861 0.63235 0.63899 0.64895 0.65437 0.65549 0.66285 0.67183 0.68640 0.70056 0.70824 0.72144 0.72618 0.74444 0.75748 0.76460 0.77443 0.78209 0.80159 0.80347 0.80410 0.83531 0.84578 0.85609 0.86786 0.88022 0.89787 0.90273 0.91821 0.92912 0.93390 0.93870 0.94418 0.95340 0.96106 0.96822 0.97136 0.97813 0.98347 0.98946 0.99619 1.00887 1.01043 1.01641 1.02798 1.03575 1.03857 1.05095 1.07588 1.07845 1.09387 1.09497 1.12678 1.12757 1.13983 1.14684 1.14858 1.15776 1.16768 1.17134 1.18244 1.20559 1.21325 1.22328 1.23904 1.24855 1.25885 1.28850 1.31023 1.33644 1.35600 1.39506 1.41928 1.47068 1.47371 1.50377 1.51663 1.52913 1.56223 1.56541 1.67562 22.27137 22.34879 22.39358 22.44915 22.50734 22.51369 22.54508 22.56501 22.57104 22.57886 22.58158 22.60310 22.62269 22.63575 22.64882 22.66993 22.67925 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0.000001773 0.000000500 0.000001314 -0.000000532 -0.000002330 0.000000940 -0.000001703 0.000001155 0.000001730 0.000001120 -0.000002702 0.000000984 -0.000002878 -0.000000773 0.000001708 0.000002689 -0.000001239 0.000001591 0.000000585 0.000001551 -0.000001478 0.000003069 -0.000002815 0.000000162 0.000002304 -0.000002756 0.000000038 -0.000001957 -0.000001951 -0.000000759 0.000000877 -0.000004968 0.000010333 -0.000004494 0.000000902 0.000009184 -0.000001466 0.000000202 0.000000024 0.000002120 0.000000308 0.000000481 -0.000007440 0.000000872 -0.000003832 0.000002405 0.000000760 -0.000001751 -0.000002585 -0.000001828 -0.000000837 0.000001778 0.000002815 0.000003055 0.000003464 0.000005914 0.000001981 0.000000470 -0.000002022 0.000000103 -0.000000806 0.000000677 -0.000001771 0.000002127 0.000000226 0.000001374 -0.000002319 0.000001346 -0.000001250 0.000001203 0.000000804 -0.000000781 -0.000001412 0.000002126 -0.000003798 -0.000000843 -0.000002146 0.000003543 372.2903999999997 AuxInfo=1/0/N:5,7,6,9,27,28,29,30,8,22,23,25,26,11,14,15,18,19,10,13,16,17,20,21,24,12,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,30.1/rA:56OO1NN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3;s3;s10;s10;s12;s12;s13s14;s13s15;s4s16;s4s17;s16;s17;s1s2s11;s20;s21;s22;s23;s25s27;s26s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s3;s18;s19;s22;s23;s25;s26;s27;s28;s29;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000047824 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C26H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2903999999997 0 1 AuxInfo=1/0/N:5,7,6,9,27,28,29,30,8,22,23,25,26,11,14,15,18,19,10,13,16,17,20,21,24,12,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,30.1/rA:56OO1NN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3;s3;s10;s10;s12;s12;s13s14;s13s15;s4s16;s4s17;s16;s17;s1s2s11;s20;s21;s22;s23;s25s27;s26s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s3;s18;s19;s22;s23;s25;s26;s27;s28;s29;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2552.inp" -scrdir="/scratch/" chk=000047824-Freq.chk nprocshared=8 mem=31GB #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 000047824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000043 0.085844 0.023103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.001036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2456.3061254729 352 824 352 106 106 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C26H26N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.2903999999997 AuxInfo=1/0/N:5,7,6,9,27,28,29,30,8,22,23,25,26,11,14,15,18,19,10,13,16,17,20,21,24,12,3,4,1,2/E:(5,6)(7,8)(10,11)(12,13)(15,16)(17,18)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,28.2,30.1/rA:56OO1NN2CCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s3;s3;s10;s10;s12;s12;s13s14;s13s15;s4s16;s4s17;s16;s17;s1s2s11;s20;s21;s22;s23;s25s27;s26s28;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s14;s15;s3;s18;s19;s22;s23;s25;s26;s27;s28;s29;s30;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3045236 0.0379841 0.0357013 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= 27028 NPrTT= 138258 LenC2= 18408 LenP2D= 55744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 352 RedAO= T EigKep= 4.69D-04 NBF= 352 NBsUse= 352 1.00D-06 EigRej= -1.00D+00 NBFU= 352 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= 312 314 314 314 315 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1264.15014967701 -1264.32517744395 -0.175027766944 -1264.40982827477 -0.084650830820 -1263.56249986055 0.847328414220 -1264.60170074431 -1.039200883761 -1264.66864793395 -0.066947189637 -1264.67729259499 -0.008644661038 -1264.67758108154 -0.000288486550 -1264.67761759352 -0.000036511984 -1264.67762575600 -0.000008162478 -1264.67751006261 0.000115693390 -1264.67750839492 0.000001667689 -1264.67751069728 -0.000002302359 -1264.67751083363 -0.000000136346 -1264.67751088281 -0.000000049181 -1264.67751088354 -0.000000000730 -1264.67751088390 -0.000000000360 -1264.67751088392 -0.000000000019 -1264.67751088 18 1.258211559992e+03 -7.854445028012e+03 2.875249831663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1952364454. IVT= 395886 IEndB= 395886 NGot= 4160749568 MDV= 2230378427 LenX= 2230378427 LenY= 2230254082 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= 62128 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1951985262. 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= 62128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 1.19D+03 2.67D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 3.73D+02 3.75D+00. 168 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 1.23D+00 8.83D-02. 168 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 9.31D-04 2.91D-03. 109 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 1.41D-07 3.45D-05. 12 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 2.55D-11 6.70D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 9.38D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 796 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.049 46.012 367.120 -63.337 18.899 220.051 727.204 109.561 784.512 -189.661 63.679 472.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5920.200S 2017-05-13T21:49:11.000+02:00 -18.81129 -18.76973 -14.03794 -13.98591 -10.04026 -9.96653 -9.95650 -9.94121 -9.94038 -9.92528 -9.92349 -9.91978 -9.91634 -9.91408 -9.91241 -9.91149 -9.91073 -9.90982 -9.90931 -9.90864 -9.90786 -9.90719 -9.90679 -9.90535 -9.90270 -9.89957 -9.89932 -9.89683 -9.89488 -9.89398 -1.01738 -0.93761 -0.88441 -0.85783 -0.78228 -0.77799 -0.76096 -0.74176 -0.72967 -0.71422 -0.68974 -0.68589 -0.68031 -0.67802 -0.65843 -0.64865 -0.61189 -0.59670 -0.57490 -0.56862 -0.56231 -0.54334 -0.53585 -0.52661 -0.52073 -0.51792 -0.50307 -0.49685 -0.47604 -0.47081 -0.44564 -0.44221 -0.42844 -0.42769 -0.42297 -0.41903 -0.41276 -0.41177 -0.40978 -0.39926 -0.39286 -0.38647 -0.38341 -0.38052 -0.37624 -0.37476 -0.37214 -0.36943 -0.36153 -0.34918 -0.34434 -0.34018 -0.33714 -0.32885 -0.32614 -0.32011 -0.31597 -0.31472 -0.30928 -0.30581 -0.30264 -0.29754 -0.29060 -0.28934 -0.28461 -0.28156 -0.28026 -0.27723 -0.25332 -0.23550 -0.23535 -0.22879 -0.22668 -0.20060 -0.19854 -0.17351 -0.10098 -0.05288 -0.05042 -0.04369 -0.03402 -0.02942 -0.00396 0.01270 0.03673 0.05006 0.07540 0.08093 0.08378 0.09101 0.09273 0.09712 0.10329 0.10743 0.11013 0.12429 0.12580 0.13012 0.13511 0.13534 0.13907 0.13964 0.14108 0.14369 0.14753 0.14863 0.15123 0.15529 0.15894 0.16131 0.16183 0.16601 0.16923 0.17865 0.18204 0.18322 0.18489 0.18736 0.19945 0.20162 0.20782 0.21713 0.21891 0.21958 0.22391 0.22644 0.22729 0.23444 0.23502 0.23953 0.24420 0.25000 0.25376 0.25455 0.26272 0.26724 0.27303 0.27344 0.27795 0.28193 0.28373 0.29313 0.29777 0.29784 0.30356 0.30619 0.31006 0.31383 0.31648 0.32235 0.32818 0.33027 0.33333 0.33732 0.34518 0.34813 0.35059 0.35524 0.35739 0.35993 0.36486 0.36753 0.37075 0.37173 0.37660 0.38019 0.38127 0.38184 0.38425 0.38835 0.39008 0.39351 0.40031 0.40579 0.40871 0.41030 0.41216 0.41936 0.42837 0.42984 0.43305 0.43925 0.43963 0.44202 0.45032 0.45749 0.45970 0.46630 0.47193 0.47684 0.48515 0.48916 0.49887 0.50195 0.50687 0.51268 0.52151 0.52935 0.53263 0.54088 0.55138 0.55914 0.56434 0.57928 0.58560 0.59891 0.60411 0.60546 0.61451 0.61843 0.62474 0.62860 0.63236 0.63901 0.64897 0.65443 0.65551 0.66284 0.67183 0.68642 0.70056 0.70822 0.72149 0.72617 0.74444 0.75748 0.76460 0.77443 0.78208 0.80158 0.80346 0.80409 0.83536 0.84578 0.85607 0.86783 0.88026 0.89787 0.90274 0.91821 0.92912 0.93389 0.93869 0.94419 0.95342 0.96107 0.96820 0.97135 0.97813 0.98344 0.98946 0.99622 1.00887 1.01043 1.01637 1.02799 1.03576 1.03859 1.05096 1.07588 1.07845 1.09387 1.09499 1.12672 1.12758 1.13985 1.14686 1.14856 1.15776 1.16771 1.17134 1.18246 1.20558 1.21324 1.22328 1.23904 1.24856 1.25885 1.28851 1.31023 1.33643 1.35600 1.39507 1.41927 1.47069 1.47372 1.50378 1.51665 1.52913 1.56223 1.56542 1.67563 22.27137 22.34880 22.39358 22.44914 22.50734 22.51370 22.54509 22.56500 22.57104 22.57886 22.58159 22.60310 22.62269 22.63575 22.64883 22.66994 22.67924 22.68170 22.68683 22.69018 22.69193 22.72495 22.75700 22.77508 22.78452 22.79678 31.55223 31.58786 41.45043 41.51966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.417655 -0.230862 -0.509093 -0.041415 -0.365347 -0.384938 -0.371823 -0.577176 -0.374945 0.514871 -0.487658 0.240473 0.416350 -0.408131 -0.414981 0.231970 0.228866 -0.457608 -0.346853 -0.109896 -0.092696 -0.331181 -0.380895 0.171545 -0.312187 -0.309984 -0.268950 -0.265770 -0.238930 -0.235266 0.195487 0.196217 0.208611 0.209502 0.192943 0.193647 0.208340 0.206004 0.218853 0.217520 0.252461 0.252745 0.233336 0.234382 0.302504 0.229795 0.265417 0.268176 0.217658 0.264678 0.265553 0.229907 0.227829 0.231154 0.231872 0.375575 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 30 O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.042081 -0.230862 -0.206589 -0.041415 0.026356 0.033175 0.014768 -0.162833 0.061428 0.514871 0.017548 0.240473 0.416350 -0.174795 -0.180599 0.231970 0.228866 -0.227813 -0.081436 -0.109896 -0.092696 -0.063006 -0.163237 0.171545 -0.047509 -0.044431 -0.039043 -0.037941 -0.007776 -0.003394 0.00000 -8.07916956e-01 7.34927762e-01 6.62472015e-01 4.42048981e+02 4.60121914e+01 3.67119543e+02 -6.33366739e+01 1.88988764e+01 2.20050524e+02 -4.9514 -0.0011 0.0009 0.0011 1.5913 4.6520 8.6681 12.4637 14.2915 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5805 12.3960 14.0130 32.3400 35.1865 41.1529 54.8873 63.6496 70.9069 82.7824 85.1943 112.2569 123.1728 128.9223 138.0274 155.6157 174.1922 210.1642 219.8987 243.1656 275.4117 282.4860 313.9464 328.7327 347.3186 380.0314 394.9750 402.3003 407.7161 422.9277 434.4017 475.6345 480.6684 492.8321 500.7462 506.3362 520.4555 528.2421 568.8860 583.1404 588.0247 592.1902 616.8650 636.0040 638.7751 638.9278 654.2905 699.6013 724.1956 730.3856 739.2370 746.3135 760.5141 770.7430 775.5996 785.1623 798.2343 823.1204 829.0011 838.8045 856.7101 858.4209 863.5065 867.3504 872.0129 879.5139 929.1496 944.3637 960.0494 963.1043 966.3843 969.0500 992.6498 993.0738 994.1728 1005.3083 1015.8195 1020.2744 1023.4080 1043.6525 1065.0522 1070.0071 1082.1966 1086.3825 1097.6917 1109.3672 1117.0430 1133.6660 1150.1736 1160.8977 1183.0960 1190.9567 1211.7376 1217.0300 1221.4874 1223.6564 1244.7412 1249.8794 1256.5215 1264.7070 1280.0244 1280.3380 1281.3248 1285.7879 1291.4488 1293.9725 1313.5784 1317.6231 1342.1181 1350.2404 1357.6567 1368.8822 1373.0765 1377.5653 1397.7382 1414.2003 1430.3676 1437.4229 1441.7771 1452.3254 1462.8110 1464.2025 1470.1523 1471.1929 1480.6693 1488.4360 1488.8485 1507.8667 1524.9194 1550.8651 1552.3339 1589.1463 1610.9685 1625.3461 1630.0554 1669.4124 2951.7690 2957.4350 2966.8901 2976.6753 2985.9575 2989.4009 2995.6018 3005.8417 3021.0161 3031.0696 3045.7656 3062.0774 3111.4767 3120.8640 3121.3800 3131.4326 3135.6148 3136.7735 3147.3928 3154.2639 3161.3929 3166.5044 3170.2212 3174.9405 3511.5342 3525.9059 6.2888 8.8375 6.9635 4.4508 5.3560 3.1254 3.8495 2.0107 5.7273 3.3292 3.0078 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