Gaussian 09 GINC-KIMIK2020 CBGUSER 000065954 EM64L-G09RevD.01 31-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 324.2508999999998 0 1 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16072.inp" -scrdir="/scratch/" chk=000065954.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 000065954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 22 23 23 25 25 25 26 26 26 24 50 8 9 27 11 15 31 11 20 19 25 26 7 9 10 8 11 12 14 13 18 20 22 17 21 17 28 16 29 30 19 32 33 34 23 37 35 36 38 24 39 40 41 42 24 43 44 45 46 47 48 49 1.361 0.9726 1.37 1.3729 1.0105 1.3979 1.4371 1.0164 1.356 1.349 1.4578 1.4641 1.4641 1.4469 1.3986 1.4375 1.396 1.4028 1.3923 1.3968 1.4229 1.412 1.3823 1.4878 1.3971 1.4039 1.393 1.0854 1.5283 1.0966 1.0955 1.5317 1.0961 1.0966 1.0889 1.3963 1.0609 1.0984 1.097 1.0864 1.3938 1.089 1.0936 1.095 1.095 1.3897 1.0873 1.0962 1.094 1.0968 1.0962 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 8 8 9 11 11 15 11 19 19 25 7 7 9 6 6 8 2 2 7 2 2 6 6 6 13 3 3 4 8 8 20 10 10 17 9 9 17 3 3 3 16 16 29 15 15 15 19 19 32 13 13 14 10 10 23 5 5 5 16 16 35 4 4 12 13 13 24 12 12 12 40 40 41 18 18 24 1 1 21 5 5 5 44 44 45 5 5 5 47 47 48 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 50 9 27 27 15 31 31 20 25 26 26 9 10 10 8 11 11 7 12 12 6 14 14 13 18 18 4 7 7 20 22 22 17 21 21 17 28 28 16 29 30 29 30 30 19 32 33 32 33 33 14 34 34 23 37 37 16 35 36 35 36 36 12 38 38 24 39 39 40 41 42 41 42 42 24 43 43 21 23 23 44 45 46 45 46 46 47 48 49 48 49 49 108.936 110.9659 124.9411 124.0931 123.3125 111.6156 114.2402 119.066 110.6266 110.6277 110.2769 106.3247 135.9354 117.7399 107.509 135.3603 117.1307 107.3259 129.4944 123.1797 107.8745 128.5969 123.5286 118.9922 122.629 118.3788 112.6822 126.2668 121.051 114.6872 124.1942 121.1186 120.2842 119.5792 120.1365 118.0293 121.2918 120.6789 110.7192 110.7772 108.9531 110.0252 110.2167 106.0409 114.5939 108.9075 110.3492 110.9167 107.3386 104.2285 121.4258 120.4252 118.1491 121.023 125.6042 112.7815 111.952 110.9809 109.8408 108.8605 108.8208 106.1977 124.8855 114.3104 120.8041 120.9066 120.2319 118.8615 112.5531 110.1354 110.102 107.5923 107.6667 108.6683 120.1687 119.2186 120.5849 120.0234 120.0329 119.9436 112.3848 112.0364 110.241 109.0016 107.7112 105.1268 112.1734 110.5951 110.5654 108.4196 108.3892 106.4976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 50 50 9 9 27 27 8 8 27 27 15 15 31 31 11 11 11 31 31 31 20 20 11 11 25 25 25 26 26 26 19 19 19 26 26 26 19 19 19 25 25 25 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 2 2 7 7 2 2 6 6 6 6 18 18 6 6 13 13 8 8 22 22 8 8 8 20 20 20 10 10 21 21 10 10 17 17 9 9 28 28 3 3 3 29 29 29 30 30 30 15 15 15 32 32 32 33 33 33 10 10 37 37 13 13 39 39 18 18 43 43 1 1 2 2 2 2 2 2 2 2 3 3 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 21 21 21 21 23 23 23 23 24 24 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 20 20 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 18 18 18 18 20 20 20 20 22 22 22 22 22 22 17 17 17 17 21 21 21 21 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 21 23 7 12 7 12 6 14 6 14 4 7 4 7 16 29 30 16 29 30 3 7 12 38 16 35 36 16 35 36 44 45 46 44 45 46 47 48 49 47 48 49 8 11 8 11 2 14 2 14 13 18 13 18 2 12 2 12 3 4 3 4 20 22 20 22 17 28 17 28 17 21 17 21 23 37 23 37 4 38 4 38 40 41 42 40 41 42 14 34 14 34 24 39 24 39 13 34 13 34 19 32 33 19 32 33 19 32 33 5 35 36 5 35 36 5 35 36 24 43 24 43 1 23 1 23 1 21 1 21 -179.9381 0.1105 -0.011 179.9974 179.9984 0.0068 -0.0007 179.9756 179.99 -0.0336 -20.0426 159.9957 122.0362 -57.9255 -63.2672 59.0828 175.3641 155.5328 -82.1172 34.1642 -179.9827 -0.0187 0.0239 -179.9494 -62.689 59.1711 176.2995 174.8076 -63.3323 53.7961 -54.1393 68.9938 -174.3071 68.5686 -168.2983 -51.5992 61.6993 -177.1259 -59.4158 -61.008 60.1669 177.8769 -0.0183 179.981 179.981 -0.0197 0.0116 -179.9662 -179.9878 0.0344 179.9832 -0.026 -0.0176 179.9732 0.0179 -179.9899 -179.9815 0.0107 -0.0382 -179.9969 179.9611 0.0023 179.9838 -0.0656 -0.0066 179.944 179.9953 0.012 -0.0317 179.9849 -0.0002 179.9894 -179.9913 -0.0018 -179.9964 -9.4659 -0.0056 170.5249 -0.0111 179.9606 -179.9634 0.0083 1.0529 121.1088 -119.0743 -178.9995 -58.9436 60.8733 0.0031 179.9955 -179.9864 0.006 0.0006 -179.9834 179.9902 0.0062 0.012 -179.9806 179.9955 0.0029 -57.6896 177.4347 63.5975 179.5225 54.6468 -59.1904 62.9306 -61.9451 -175.7823 -57.9922 178.9397 63.6077 65.8182 -57.2499 -172.5819 179.0829 56.0148 -59.3172 0.0141 178.1099 -171.6437 6.4521 -179.9436 0.0079 0.0406 179.9921 179.9363 -0.0152 1.8669 -178.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 106648 LenC2= 18058 LenP2D= 55805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00206 0.00420 0.00543 0.00627 0.00815 0.00938 0.01134 0.01656 0.01704 0.01732 0.01849 0.01880 0.01936 0.01981 0.02014 0.02052 0.02057 0.02085 0.02092 0.02105 0.02144 0.02152 0.02163 0.02182 0.02184 0.02201 0.02202 0.02233 0.02315 0.02324 0.02379 0.02702 0.02904 0.03782 0.04373 0.04593 0.04789 0.05508 0.05565 0.06558 0.07072 0.07135 0.07232 0.07401 0.07502 0.07692 0.08666 0.09616 0.09728 0.12341 0.13109 0.13382 0.15163 0.15658 0.15856 0.15926 0.15969 0.15984 0.15997 0.15998 0.16000 0.16013 0.16020 0.16029 0.16062 0.16114 0.16153 0.16250 0.16355 0.16629 0.17751 0.18685 0.22209 0.22546 0.22828 0.23058 0.23404 0.23768 0.23814 0.24242 0.24332 0.24703 0.24766 0.24832 0.24937 0.25039 0.25733 0.28449 0.29309 0.29846 0.31923 0.33507 0.33915 0.33952 0.34023 0.34040 0.34053 0.34082 0.34151 0.34160 0.34206 0.34224 0.34279 0.34356 0.34567 0.34646 0.34915 0.34930 0.34959 0.35092 0.35249 0.35338 0.35963 0.36378 0.36756 0.37057 0.37866 0.38145 0.38353 0.39369 0.39860 0.41045 0.41763 0.43533 0.43865 0.44936 0.44954 0.45105 0.45320 0.45747 0.45899 0.46028 0.46202 0.46739 0.47471 0.47532 0.48050 0.49892 0.51301 0.52835 0.53469 0.55336 0.83275 RFO step: Lambda=-4.25162108D-09. 1 2 0.00037135 0.00000009 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.66284 1.86885 2.63586 2.64810 1.92208 2.61923 2.78120 1.92258 2.58694 2.58587 2.80993 2.79223 2.79217 2.77214 2.70431 2.73867 2.71683 2.73040 2.68332 2.68472 2.75525 2.70694 2.65947 2.86035 2.72258 2.70059 2.63096 2.07022 2.92374 2.08898 2.08675 2.91223 2.09394 2.08895 2.07031 2.64381 2.06542 2.12044 2.09218 2.07434 2.63802 2.06858 2.09503 2.09523 2.08579 2.69582 2.07476 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2.08946 2.09855 2.05537 2.13315 2.09424 1.97333 1.92718 1.91087 1.88311 1.88552 1.88112 1.97854 1.91648 1.91497 1.88084 1.87713 1.89365 3.13556 0.02521 -0.01931 3.11063 3.12085 -0.03240 -0.02666 3.09567 3.11638 -0.04448 -0.01973 -3.11492 2.92603 -0.16915 -1.38512 0.72942 2.78646 1.95098 -2.21766 -0.16062 -2.99806 0.09791 0.04173 -3.12839 -1.08670 1.06902 3.10107 2.99010 -1.13737 0.89467 -1.05997 1.05166 3.12010 1.14726 -3.02429 -0.95586 1.13046 -3.04814 -0.96832 -1.09449 1.01010 3.08991 -0.07068 2.97132 3.02427 -0.21691 0.06027 -3.06283 -3.04477 0.11531 3.05085 -0.14865 -0.14138 2.94230 0.05614 -3.07437 -3.01099 0.14169 -0.12403 3.06621 2.91203 -0.18091 3.13600 -0.01161 -0.01891 3.11666 -3.13353 -0.00496 -0.01387 3.11469 0.07664 -3.10604 -3.01156 0.08895 3.12095 -0.09916 -0.07799 2.98508 -0.07979 3.09151 3.06785 -0.04403 -1.02470 1.08624 -3.11265 2.11032 -2.06193 0.02237 0.02593 3.13380 -3.07476 0.03311 -0.03378 3.12692 3.06714 -0.05535 -0.05805 3.11784 3.09660 -0.01069 -0.99142 3.12845 1.11657 -3.11063 1.00924 -1.00263 1.09181 -1.07151 -3.08338 -0.91611 -3.09545 1.16719 1.22208 -0.95726 -2.97781 -3.02256 1.08129 -0.93927 0.01044 3.13871 -3.05404 0.07422 3.13556 -0.03655 -0.02497 3.08610 -3.12451 0.04901 0.03048 -3.07919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001681 0.000371 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.248483e-09 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 9 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 22 23 23 25 25 25 26 26 26 24 50 8 9 27 11 15 31 11 20 19 25 26 7 9 10 8 11 12 14 13 18 20 22 17 21 17 28 16 29 30 19 32 33 34 23 37 35 36 38 24 39 40 41 42 24 43 44 45 46 47 48 49 1.4091 0.989 1.3948 1.4013 1.0171 1.386 1.4717 1.0174 1.3689 1.3684 1.487 1.4776 1.4776 1.467 1.4311 1.4492 1.4377 1.4449 1.42 1.4207 1.458 1.4324 1.4073 1.5136 1.4407 1.4291 1.3922 1.0955 1.5472 1.1054 1.1043 1.5411 1.1081 1.1054 1.0956 1.399 1.093 1.1221 1.1071 1.0977 1.396 1.0946 1.1086 1.1087 1.1038 1.4266 1.0979 1.1204 1.1032 1.105 1.1205 1.1059 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 8 8 9 11 11 15 11 19 19 25 7 7 9 6 6 8 2 2 7 2 2 6 6 6 13 3 3 4 8 8 20 10 10 17 9 9 17 3 3 3 16 16 29 15 15 15 19 19 32 13 13 14 10 10 23 5 5 5 16 16 35 4 4 12 13 13 24 12 12 12 40 40 41 18 18 24 1 1 21 5 5 5 44 44 45 5 5 5 47 47 48 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 50 9 27 27 15 31 31 20 25 26 26 9 10 10 8 11 11 7 12 12 6 14 14 13 18 18 4 7 7 20 22 22 17 21 21 17 28 28 16 29 30 29 30 30 19 32 33 32 33 33 14 34 34 23 37 37 16 35 36 35 36 36 12 38 38 24 39 39 40 41 42 41 42 42 24 43 43 21 23 23 44 45 46 45 46 46 47 48 49 48 49 49 110.6946 109.5353 125.1522 125.3124 123.0503 118.3781 117.6595 119.6002 113.267 111.4044 111.3136 106.1098 136.0874 117.7559 106.8961 137.4786 115.4217 108.3345 127.8232 123.8387 108.9651 127.1693 123.856 118.1076 124.78 117.0343 116.1724 122.6619 121.1111 113.9906 122.7252 123.2833 120.4911 119.9655 119.5019 118.0836 120.8455 121.0667 113.3761 109.0838 106.8497 108.6075 109.7087 109.1419 113.9723 108.2747 108.291 110.9238 108.4486 106.6488 121.2036 118.5179 120.2501 121.988 119.8749 117.99 114.1807 111.2492 107.1668 108.722 108.4032 106.8192 125.2154 115.1301 119.6347 120.7515 120.0764 119.1632 112.1153 112.0194 110.5466 107.489 107.2635 107.1482 120.0405 119.7166 120.2385 117.7641 122.2209 119.9908 113.0627 110.4202 109.4831 107.8953 108.0322 107.7806 113.3583 109.8057 109.7205 107.7657 107.554 108.4978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 50 50 9 9 27 27 8 8 27 27 15 15 31 31 11 11 11 31 31 31 20 20 11 11 25 25 25 26 26 26 19 19 19 26 26 26 19 19 19 25 25 25 9 9 10 10 7 7 10 10 7 7 9 9 6 6 11 11 6 6 8 8 2 2 7 7 2 2 6 6 6 6 18 18 6 6 13 13 8 8 22 22 8 8 8 20 20 20 10 10 21 21 10 10 17 17 9 9 28 28 3 3 3 29 29 29 30 30 30 15 15 15 32 32 32 33 33 33 10 10 37 37 13 13 39 39 18 18 43 1 1 2 2 2 2 2 2 2 2 3 3 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 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 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 21 21 21 21 23 23 23 24 24 8 8 8 8 9 9 9 9 11 11 11 11 15 15 15 15 15 15 11 11 20 20 19 19 19 19 19 19 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 18 18 18 18 20 20 20 20 22 22 22 22 22 22 17 17 17 17 21 21 21 21 17 17 17 17 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 21 23 7 12 7 12 6 14 6 14 4 7 4 7 16 29 30 16 29 30 3 7 12 38 16 35 36 16 35 36 44 45 46 44 45 46 47 48 49 47 48 49 8 11 8 11 2 14 2 14 13 18 13 18 2 12 2 12 3 4 3 4 20 22 20 22 17 28 17 28 17 21 17 21 23 37 23 37 4 38 4 38 40 41 42 40 41 42 14 34 14 34 24 39 24 39 13 34 13 34 19 32 33 19 32 33 19 32 33 5 35 36 5 35 36 5 35 36 24 43 24 43 1 23 1 23 1 21 1 179.6617 1.4523 -1.1045 178.2275 178.8242 -1.8439 -1.5291 177.3681 178.5424 -2.5604 -1.1502 -178.4861 167.6516 -9.6843 -79.3341 41.8221 159.6828 111.7886 -127.0552 -9.1945 -171.7705 5.61 2.3893 -179.2413 -62.2633 61.2492 177.6764 171.3304 -65.1571 51.2701 -60.7237 60.2655 178.7784 65.7307 -173.2801 -54.7672 64.7639 -174.6526 -55.4883 -62.7075 57.876 177.0404 -4.0499 170.2424 173.2767 -12.4311 3.4545 -175.4873 -174.4505 6.6077 174.802 -8.5155 -8.1006 168.5819 3.2155 -176.1491 -172.5163 8.119 -7.1102 175.6825 166.8417 -10.3656 179.6781 -0.6663 -1.0854 178.5702 -179.5401 -0.2858 -0.796 178.4584 4.3901 -177.9638 -172.5511 5.0951 178.8185 -5.6793 -4.4667 171.0355 -4.5698 177.1287 175.7768 -2.5247 -58.7199 62.2278 -178.3506 120.9038 -118.1485 1.273 1.4866 179.5545 -176.1704 1.8974 -1.9354 179.1592 175.7342 -3.1713 -3.3258 178.6396 177.4216 -0.613 -56.8049 179.2476 63.9745 -178.2286 57.8239 -57.4492 62.5535 -61.394 -176.6671 -52.5017 -177.3673 66.8635 70.0057 -54.86 -170.6291 -173.1931 61.9413 -53.8279 0.5974 179.8333 -174.9861 4.2498 179.6555 -2.0936 -1.4292 176.8218 -179.0219 2.8076 1.7463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.2508999999998 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.675804 0.000000 6.519289 4.726598 0.000000 8.489187 4.091634 2.292334 0.000000 6.499518 7.265176 3.524949 5.162858 0.000000 5.620562 2.240479 3.261132 3.814836 5.580485 0.000000 6.751454 2.228210 2.498390 2.401787 5.308678 1.446948 0.000000 7.899635 1.370027 3.718907 2.739961 6.479119 2.293006 1.395995 0.000000 6.371987 1.372935 4.551034 4.605508 6.831664 1.398593 2.277579 2.260085 0.000000 4.183413 3.584200 3.549065 4.804590 5.265727 1.437490 2.673797 3.720613 2.427759 0.000000 7.147770 3.536403 1.397935 1.355968 4.538120 2.636254 1.402758 2.387999 3.670718 3.478011 0.000000 9.179014 2.498328 4.188949 2.421526 6.975599 3.633580 2.452452 1.392263 3.619042 5.030823 2.798857 0.000000 3.673490 4.137876 4.966894 6.153401 6.345135 2.464537 3.885337 4.672135 2.778169 1.422934 4.855705 6.052480 0.000000 6.075071 2.495742 5.723637 5.990715 7.694159 2.462774 3.627385 3.619297 1.396809 2.841266 4.992269 4.935118 2.433496 0.000000 7.383637 5.990233 1.437056 2.743890 3.021049 4.654770 3.791585 4.862145 5.921921 4.879128 2.495187 5.038227 6.276182 7.111345 0.000000 7.962988 6.254136 2.440271 3.114110 2.478104 5.120871 4.232958 5.136178 6.276218 5.428322 3.073044 5.199969 6.771200 7.461473 1.528318 0.000000 4.813329 3.709219 5.870259 6.630333 7.459921 2.824669 4.234805 4.617122 2.391739 2.445735 5.453336 5.996946 1.397088 1.393044 7.238565 7.652830 0.000000 3.657529 4.739668 2.994510 4.833367 4.283613 2.499785 3.243700 4.545897 3.743233 1.411989 3.490263 5.694010 2.434823 4.252198 4.122985 4.794585 3.718656 0.000000 7.133267 6.294571 2.982734 4.083529 1.457813 4.943125 4.423403 5.418627 6.083308 4.997191 3.635298 5.770583 6.182721 7.086958 2.574992 1.531748 7.107768 4.336853 0.000000 9.359323 3.663591 3.549704 1.349037 6.325766 4.154391 2.734989 2.335983 4.548068 5.395212 2.331504 1.382315 6.613780 5.933125 4.080759 4.252313 6.820108 5.727488 5.118937 0.000000 2.385991 5.540515 5.713110 7.228068 6.558614 3.748701 5.101242 6.015261 4.182000 2.442888 5.885074 7.378666 1.403860 3.711121 6.897347 7.423812 2.427361 2.787116 6.695208 7.832181 0.000000 10.441155 3.104623 5.672291 3.769477 8.359813 4.823508 3.835357 2.545668 4.443573 6.258575 4.285613 1.487848 7.114062 5.576648 6.459958 6.520297 6.812483 7.065589 7.088701 2.500063 8.491795 0.000000 2.382578 5.997843 4.136999 6.154243 4.623122 3.774098 4.636559 5.917467 4.871045 2.444532 4.832839 7.088289 2.808500 5.081948 5.042545 5.700601 4.205502 1.396337 5.062805 7.105259 2.409859 8.448558 0.000000 1.360959 6.331663 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2.866081 4.926740 2.863894 7.020332 7.741081 4.223410 5.815276 8.111399 4.217996 6.345323 2.908842 7.030385 7.258754 10.097304 9.310183 0.000000 7.045097 2.834501 6.721199 6.793661 9.373532 3.501157 4.500915 4.164834 2.194198 3.997791 5.934133 5.356903 3.467136 1.095513 8.177886 8.986517 2.170860 5.417890 8.984205 6.529721 4.646571 5.672863 6.213775 5.891126 10.715795 9.487276 2.771671 0.000000 8.680926 6.192862 2.109952 2.539753 4.063247 5.201907 4.104969 4.946822 6.329927 5.702375 2.708412 4.883760 7.097590 7.608517 1.105441 2.169613 7.914426 5.289978 3.522848 3.781798 7.888184 6.240301 6.314578 7.551970 4.421262 5.432821 7.037853 8.470627 0.000000 7.414599 6.783347 2.080288 3.822522 2.737861 5.214854 4.543528 5.734084 6.540393 5.239641 3.355661 6.059431 6.556018 7.638205 1.104261 2.182998 7.621034 4.459748 2.862653 5.167464 7.049810 7.524180 5.173612 6.456481 3.078113 4.077829 7.735739 8.622762 1.800541 0.000000 5.874190 4.844447 1.017387 3.252226 3.466704 3.001333 2.674567 4.053087 4.371780 2.991247 2.072826 4.821182 4.340868 5.396880 2.142731 3.212764 5.359447 2.469981 3.386124 4.410635 5.011707 6.314633 3.525780 4.685235 4.533894 4.248676 5.844260 6.411176 2.890169 2.274854 0.000000 9.084735 7.836759 3.452258 4.074122 2.903904 6.585652 5.622424 6.586935 7.856129 6.796095 4.249792 6.515044 8.217388 9.100499 2.167191 1.108063 9.241666 5.971350 2.195998 5.308372 8.778573 7.865643 6.732225 8.135263 2.854515 4.281366 8.723851 10.041296 2.466025 2.505959 4.107662 0.000000 8.798671 6.447489 2.796979 2.753290 3.466170 5.459249 4.367149 5.175049 6.608066 5.906120 3.080006 5.035991 7.357459 7.915009 2.165467 1.105426 8.224151 5.326996 2.162197 3.876485 8.116263 6.356979 6.333910 7.685276 4.074842 4.597931 7.286242 8.789327 2.462558 3.081865 3.663683 1.775285 0.000000 4.948371 4.672684 6.989551 7.835299 8.923672 3.968743 5.388238 5.695121 3.415562 3.497621 6.664849 7.079612 2.187034 2.162270 8.424700 9.229071 1.095562 4.648115 8.898913 7.979113 2.682565 7.757336 4.885144 4.074205 10.263324 8.738045 5.004309 2.509519 8.965231 8.599161 6.357814 10.277098 9.293335 0.000000 8.086490 7.935345 4.088553 4.989419 2.163218 6.436295 5.808480 6.883402 7.731452 6.351989 4.800297 7.077436 7.665371 8.823558 3.539738 2.178098 8.787761 5.322687 1.122089 6.132250 8.037487 8.442552 5.856893 7.259356 2.776260 2.774172 8.850316 9.804077 4.337125 3.854570 4.485010 2.492081 2.499579 9.754070 0.000000 6.701921 6.331041 2.779104 4.008504 2.099660 4.687797 4.217999 5.403254 6.002291 4.571702 3.435692 5.853705 5.897944 7.051675 2.877771 2.162865 6.999366 3.614407 1.107136 5.152702 6.359165 7.282887 4.334358 5.716054 3.402717 2.593628 7.280972 8.048588 3.844150 3.303132 3.030774 3.089921 2.433586 7.973501 1.789906 0.000000 4.620357 4.991815 2.432536 4.292271 3.357213 2.815998 3.093417 4.492126 4.207107 2.192307 3.046353 5.486864 3.461755 4.994959 3.488983 3.909238 4.686595 1.092974 3.337463 5.300026 3.914041 6.927480 2.141774 3.424592 4.751538 3.478451 5.996397 6.072144 4.430959 3.626041 1.841751 4.913472 4.270303 5.617356 4.273982 2.557271 0.000000 10.635674 4.663348 4.422304 2.086430 7.222334 5.322163 3.889257 3.384320 5.656086 6.570761 3.327731 2.170998 7.812717 7.046594 4.690066 4.952283 7.990271 6.909124 6.050315 1.097693 9.063478 2.798534 8.280116 9.268765 7.974118 8.259468 5.029353 7.497025 4.147867 5.729984 5.314932 5.503166 4.128305 9.046994 6.506817 5.785732 6.259322 0.000000 2.602275 6.266072 6.916471 8.389825 7.928850 4.683570 6.112138 6.910638 4.866524 3.493929 7.059035 8.325343 2.192832 4.093675 8.185005 8.892963 2.705282 3.919638 8.263568 8.901744 1.094647 9.312147 3.432418 2.153205 9.190616 7.463587 6.871101 4.795789 8.940978 8.102950 6.072253 9.870458 9.203315 2.443773 9.100524 7.433309 5.007173 9.996706 0.000000 10.668186 3.113083 6.309372 4.533102 9.338612 5.053507 4.277702 2.913840 4.463287 6.454502 4.923972 2.187157 7.190310 5.463547 7.243559 7.622092 6.748813 7.379179 8.244571 3.314831 8.595094 1.108642 8.726114 9.274207 10.447393 9.984191 2.740308 5.429917 7.023919 8.202840 6.834197 8.460554 6.845233 7.603292 8.746695 7.549284 7.175635 3.570747 9.264661 0.000000 10.811309 3.148392 6.196761 4.487578 9.550214 5.120139 4.304169 2.934768 4.516464 6.562118 4.876750 2.186048 7.275666 5.505520 7.087929 7.780163 6.801258 7.547504 8.603018 3.298551 8.697658 1.108747 8.901036 9.413572 10.554648 10.348019 2.761795 5.449433 6.694272 7.946406 6.674910 8.546874 7.143129 7.644345 9.258104 8.021968 7.395117 3.565288 9.350658 1.788076 0.000000 11.506370 4.172804 6.182607 4.044281 9.267341 5.806838 4.684649 3.476371 5.515139 7.235300 4.855692 2.163806 8.172835 6.686818 6.815537 7.211930 7.911775 7.983926 8.127824 2.677258 9.564293 1.103753 9.379071 10.097909 10.181869 10.139933 4.010800 6.776465 6.346098 7.804903 6.879060 7.875810 6.396331 8.842509 8.610752 7.643660 7.603321 2.445948 10.330349 1.781473 1.780236 0.000000 2.741827 7.005036 4.607184 6.702870 3.892357 4.715130 5.410592 6.774726 5.917026 3.464635 5.455175 7.883876 3.937483 6.220273 5.315506 5.622068 5.373642 2.164621 4.627829 7.750461 3.437807 9.288873 1.097914 2.195000 5.061755 3.225785 7.964211 7.291985 6.348450 5.000069 3.792491 6.412492 6.244359 5.961993 5.390475 4.102650 2.457298 8.705633 4.335827 9.475855 9.681760 10.021442 0.000000 8.469589 9.829008 5.326583 6.751238 2.176131 8.055682 7.563342 8.796169 9.462072 7.703771 6.455773 9.067820 8.911690 10.457384 4.379933 3.480978 10.202417 6.447635 2.796552 8.051252 8.992323 10.506664 6.583673 7.948357 1.120389 2.794772 10.803458 11.508610 5.127211 4.023357 5.458584 3.112290 4.344086 11.095517 2.628262 3.778349 5.525389 8.415772 10.013814 10.960400 11.192189 10.672599 5.808757 0.000000 8.329752 8.997788 4.263090 5.758146 2.130226 7.303807 6.702298 7.916893 8.699227 7.091922 5.487003 8.150999 8.356824 9.752129 3.099678 2.717316 9.584249 5.973667 2.745153 7.103056 8.576164 9.600000 6.300302 7.662798 1.103228 3.398280 9.966429 10.784769 3.708740 2.525177 4.426908 2.254102 3.767296 10.515551 3.152883 3.745462 5.057320 7.478437 9.619340 10.196990 10.167839 9.760766 5.700944 1.797777 0.000000 7.426701 9.680313 5.118300 6.995508 2.119787 7.706898 7.427359 8.773346 9.137099 7.157555 6.436511 9.242853 8.233620 10.000097 4.327840 4.045163 9.586169 5.849986 3.423263 8.357327 8.152308 10.739262 5.768834 7.034084 1.105029 2.646713 10.687003 11.079626 5.145075 3.581916 4.950915 3.869657 5.100332 10.404996 3.782450 4.211364 5.111722 8.875291 9.121616 11.250060 11.281905 11.032815 4.938141 1.800791 1.784029 0.000000 6.647602 9.062928 5.345719 6.963508 2.179771 7.108828 7.007154 8.296831 8.458211 6.466739 6.320194 8.864824 7.467568 9.234056 5.094553 4.274194 8.794738 5.123760 2.798912 8.164847 7.352600 10.299105 4.982238 6.241900 2.774956 1.120468 10.035473 10.288959 6.121458 4.912156 5.220998 4.584554 4.916518 9.578392 2.657391 3.029596 4.387246 8.751076 8.301989 10.519414 11.017395 10.670244 4.130604 2.664508 3.808462 3.065827 0.000000 5.493897 8.920053 5.085751 7.127117 2.124474 6.758744 6.859907 8.262892 8.143100 5.901089 6.258907 9.003622 6.769344 8.791412 4.942334 4.650562 8.182022 4.473366 3.406310 8.399633 6.466272 10.495023 4.041559 5.230392 2.676383 1.105866 9.927096 9.881645 6.003215 4.436326 4.663865 4.998312 5.514378 8.895109 3.795595 3.595883 3.949495 9.108335 7.377168 10.803153 11.062268 10.970584 3.042239 3.142818 3.658212 2.402958 1.798483 0.000000 5.136617 7.542366 4.245162 6.057587 2.123000 5.473541 5.588913 6.927536 6.808077 4.712265 5.153910 7.695829 5.672999 7.499488 4.462140 4.065685 7.008518 3.358114 2.663511 7.210247 5.588556 9.139797 3.244014 4.546955 3.396885 1.105340 8.523130 8.564045 5.561287 4.339815 3.915023 4.741679 4.657297 7.786226 3.096769 2.322538 2.728952 7.965821 6.565655 9.328993 9.773636 9.655284 2.525670 3.806762 4.231806 3.653605 1.795633 1.794532 0.000000 0.988954 8.363619 6.789188 8.853523 6.120790 6.178268 7.214633 8.459699 7.070199 4.738639 7.535092 9.719747 4.439585 6.899456 7.576466 7.982496 5.698122 3.923785 6.972670 9.796987 3.235750 11.024026 2.535067 1.987098 7.114058 5.256463 9.219585 7.849306 8.562763 7.163616 5.877128 8.741380 8.610338 5.862897 7.670661 6.442758 4.618818 10.811997 3.571308 11.126044 11.289760 11.870073 2.372008 7.827588 7.801853 6.746458 5.997566 4.763954 4.639394 0.000000 0.2023571 0.1841520 0.0995588 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= 299 299 299 299 299 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 20910 NPrTT= 106648 LenC2= 17794 LenP2D= 54664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1106.94570516999 -1107.08318001021 -0.137474840222 -1107.33739581332 -0.254215803117 -1107.34742431275 -0.010028499429 -1107.37562692507 -0.028202612312 -1107.37834982403 -0.002722898962 -1107.37846098945 -0.000111165421 -1107.37848445201 -0.000023462558 -1107.37865929581 -0.000174843805 -1107.37867671052 -0.000017414713 -1107.37867070124 0.000006009285 -1107.37867770366 -0.000007002418 -1107.37867791430 -0.000000210647 -1107.37867791729 -0.000000002988 -1107.37867791758 -0.000000000290 -1107.37867791753 0.000000000057 -1107.37867791762 -0.000000000098 -1107.37867792 17 1.103823943058e+03 -7.212095456881e+03 2.684023915532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -4.99255171e-01 2.61460167e-01 3.39693598e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032870318 0.008550954 0.002351100 -0.020017684 0.027577833 0.012229461 0.024006748 0.022331342 -0.008320496 -0.006716502 -0.007468582 0.000266210 0.008683456 -0.001333071 -0.004341216 0.016028482 -0.011434060 -0.003978990 0.030226404 -0.015406211 -0.009729079 -0.010165571 0.009860120 0.002733982 0.002261003 0.000924930 0.000294567 -0.022938111 -0.016584323 -0.006924080 -0.014952379 -0.026548361 -0.009575790 -0.006497176 0.008013075 0.002982756 0.008306269 -0.008904949 -0.005722273 0.012253658 0.009739690 0.003518647 -0.012780283 -0.011499646 -0.000378521 -0.006320024 -0.002988248 0.006019949 -0.014842270 0.030618148 0.012847670 0.030618524 -0.004321872 0.002923680 -0.006998915 0.007307423 -0.011384213 -0.008881907 -0.013294430 -0.002080366 0.020680302 -0.001972726 -0.001505093 -0.004370666 0.004559223 0.001949122 -0.021680684 -0.008130434 -0.002308487 -0.010592935 0.020960018 0.006777049 0.009068400 -0.004193617 -0.011311786 0.007342864 0.005386000 -0.006473039 -0.003768860 0.004551912 0.002001889 -0.001826729 0.006149157 0.002513031 -0.010592090 -0.003202958 -0.002399805 0.008663896 -0.000498716 0.000838512 0.007983330 -0.000078587 -0.001862918 -0.000342790 -0.007133101 -0.001500567 -0.004801532 0.005333438 -0.001295884 0.005040742 0.001490272 0.000424458 -0.006070710 -0.006584462 0.013227414 0.003660930 0.005362810 -0.001251320 -0.020009483 -0.007758322 -0.000355534 -0.008721261 -0.000187855 0.000099039 0.002712604 0.002709499 0.001138570 0.000473256 0.006910515 0.002634376 -0.006414833 0.002410013 -0.002984654 -0.006055075 -0.000257439 0.004536754 0.002409442 -0.007248003 -0.002724240 -0.006684698 -0.007250892 0.011430329 -0.006313025 0.000794253 -0.003117067 0.006569438 -0.001180837 0.000412562 -0.001315363 -0.004907531 0.014376054 0.004632796 -0.004477651 -0.002012033 -0.001327601 0.006289716 0.000563727 0.007506296 -0.012983456 -0.005553456 0.032870318 0.010231530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1107.41869179911 -1107.41869834042 -0.000006541314 -1107.41869824768 0.000000092743 -1107.41869837654 -0.000000128861 -1107.41869838922 -0.000000012680 -1107.41869839049 -0.000000001272 -1107.41869839073 -0.000000000241 -1107.41869839066 0.000000000068 -1107.41869839 8 1.101888273735e+03 -7.103938375174e+03 2.630935813887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790157 -14.043884 -14.002625 -13.988427 -13.968787 -9.964989 -9.964280 -9.942596 -9.942578 -9.918248 -9.916192 -9.915993 -9.914020 -9.913813 -9.911607 -9.911035 -9.911018 -9.910821 -9.908601 -9.907523 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0.169022 0.172706 0.178556 0.181945 0.183151 0.186161 0.190152 0.193071 0.198989 0.205793 0.207007 0.210796 0.213152 0.218242 0.227365 0.235233 0.235679 0.243459 0.245586 0.250313 0.255305 0.265383 0.266867 0.270980 0.273882 0.281059 0.285816 0.290840 0.294185 0.299911 0.303139 0.309655 0.311458 0.316627 0.322817 0.327416 0.332304 0.333944 0.340487 0.343087 0.348526 0.355261 0.356052 0.360668 0.363378 0.365120 0.370972 0.377759 0.380132 0.384185 0.387679 0.393607 0.399140 0.402199 0.405127 0.407820 0.409871 0.416557 0.420325 0.426573 0.428112 0.438427 0.439844 0.445236 0.452977 0.461628 0.467482 0.472208 0.475689 0.486571 0.493944 0.504700 0.509794 0.519110 0.531749 0.548678 0.557254 0.564102 0.573482 0.580063 0.586756 0.600153 0.607822 0.611006 0.625025 0.631406 0.639854 0.645712 0.658855 0.672377 0.675060 0.691548 0.703085 0.704511 0.719068 0.727069 0.730320 0.750439 0.764045 0.773967 0.787774 0.799178 0.818083 0.832014 0.836000 0.851166 0.869920 0.875303 0.890880 0.915518 0.924530 0.926691 0.934192 0.939922 0.958699 0.967021 0.976459 0.982596 0.987406 0.988629 1.013034 1.024413 1.034886 1.037711 1.055289 1.058349 1.063337 1.075351 1.083426 1.085544 1.102639 1.110354 1.118802 1.134757 1.143770 1.155737 1.161481 1.173401 1.183535 1.192750 1.199494 1.215400 1.230748 1.257924 1.262916 1.267788 1.284792 1.298961 1.304216 1.316084 1.339639 1.373633 1.423829 1.450522 1.469624 1.503829 1.508300 1.547480 1.618514 1.729878 22.280486 22.453721 22.494289 22.503288 22.557742 22.573554 22.591390 22.599615 22.606797 22.611477 22.624602 22.629336 22.645340 22.676842 22.691112 22.715298 22.732223 22.765075 22.778910 22.801571 22.820593 31.519781 31.524968 31.537936 31.605363 41.522618 29.117034 22.044534 22.045291 22.050372 22.045842 15.955601 15.956533 15.952993 15.953518 15.953810 15.955049 15.953886 15.958992 15.952866 15.957627 15.953766 15.954505 15.958823 15.957776 15.952203 15.953359 15.954425 15.954332 15.952956 15.956449 15.957099 2.580920 1.802158 1.848609 1.744188 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1.477935 1.772566 1.863152 1.554107 1.334959 1.461482 1.264648 1.525193 1.394531 1.709934 1.538341 1.416291 1.475244 1.562683 1.632582 1.687702 1.677994 1.765625 1.707940 1.588643 1.805411 1.483501 1.709826 1.770314 1.793926 1.933799 2.071514 2.225346 2.361501 1.782428 2.107383 1.659548 1.701945 1.522692 1.923815 1.741952 1.887874 2.257811 2.004945 2.234114 2.308675 1.848898 1.873669 1.684380 2.129866 2.406341 2.225302 2.278930 2.082720 2.072812 2.223695 1.775257 2.251012 2.112983 1.756422 2.404948 1.849910 2.417181 2.317137 2.267950 2.212533 2.296946 2.251070 2.386054 2.105791 2.506692 2.933609 2.304689 2.624257 2.901167 2.444414 2.451542 2.702543 2.520068 2.448520 2.274377 2.491816 2.194073 2.401238 2.310318 2.415035 2.306354 2.548077 2.510116 2.641402 2.625161 2.348037 2.699075 2.753356 2.823697 2.903878 2.733919 2.789982 2.707018 2.940891 2.747930 2.813586 2.870576 2.822161 2.819350 2.785768 2.725332 2.946673 2.826942 2.643084 2.814705 2.750040 2.567785 2.699316 2.649451 2.783396 2.711455 2.745963 2.788227 2.770547 2.826930 2.683105 2.802819 2.859281 2.718515 2.849980 2.764214 2.729323 2.780995 2.860779 2.933763 2.915557 2.767102 3.012223 2.828383 2.869070 2.992785 2.991477 3.076638 3.030175 3.423981 3.858609 3.386366 3.786140 3.989591 5.057004 57.410895 57.406944 57.409992 57.397218 57.400900 57.412488 57.402387 57.401098 57.400691 57.404647 57.407784 57.398032 57.403192 57.388424 57.396261 57.402507 57.399218 57.397367 57.394923 57.385459 57.379676 80.072175 80.072849 80.069066 80.071578 105.845393 1.101888273735D+03 PT28233.500S 2017-05-31T05:04:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.416388 -0.433075 -0.368891 -0.020512 -0.068818 0.037043 0.125666 0.092527 0.205058 0.256104 -0.029636 0.336190 0.484845 -0.431680 -0.377928 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-0.01228 -0.09483 0.19706 1.17429 0.81435 0.73329 0.69006 0.94750 0.81200 0.91550 0.22383 0.11158 0.20167 1.17431 0.81431 0.73377 0.68853 0.84068 0.93912 0.89073 0.12594 0.21928 0.18334 0.49306 0.19107 0.51515 0.24922 0.51064 0.25675 0.51504 0.27442 0.49645 0.18304 0.51471 0.28115 0.50942 0.23367 0.51592 0.24169 0.51125 0.29818 0.51582 0.26462 0.51631 0.23655 0.51829 0.24283 0.51202 0.22517 0.50863 0.26750 0.50849 0.26597 0.50924 0.25390 0.51392 0.26152 0.50828 0.30098 0.51546 0.25036 0.51337 0.26834 0.50829 0.29820 0.51346 0.27438 0.51500 0.26049 0.48568 0.16104 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 O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.435982 -0.474841 -0.386122 -0.069274 -0.105728 0.066516 0.065618 0.127699 0.203867 0.279617 0.033272 0.347377 0.423059 -0.414447 -0.356179 -0.446603 -0.465575 -0.398795 -0.335027 -0.550195 -0.606458 -0.835881 -0.432745 0.285840 -0.624066 -0.610002 0.315874 0.235627 0.232612 0.210532 0.320517 0.204136 0.256908 0.242386 0.190571 0.219557 0.247147 0.238873 0.262809 0.223873 0.225535 0.236855 0.224563 0.190741 0.234180 0.218291 0.193515 0.212166 0.224507 0.353280 0.00000 -7.10304494e-02 3.46236628e-02 2.36161049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1805 0.0880 0.6003 0.6330 -150.1682 -124.4888 -159.6661 -21.7599 -0.4988 0.5038 -5.3939 20.2856 -14.8917 -21.7599 -0.4988 0.5038 -20.1324 94.4833 -35.0265 -5.7982 1.9783 2.6566 1.9712 -0.8795 -7.6604 -8.0287 -6487.7580 -6508.4565 -439.9095 -302.0262 -49.6261 58.7438 140.2939 -35.6178 115.6479 -2104.9558 -1242.0600 -1307.3012 40.3503 -21.6472 45.2471 0 -1107.4186984 5.804E-9 4.111E-6 -4.0102027,15.0818452,-11.0716425,-16.1779351,-0.3708587,0.3745825 C01 [X(C21H24N4O1)] -0.0710304 0.0346237 0.236161 @ -0.000001118 -0.000001119 -0.000009011 0.000001379 0.000001359 0.000007333 0.000007740 -0.000008183 0.000011614 -0.000002341 0.000003541 0.000001969 0.000005427 -0.000007194 0.000013462 0.000001990 -0.000000012 0.000001230 0.000001140 -0.000004293 -0.000004363 -0.000000533 -0.000000478 0.000006002 -0.000000268 0.000000583 -0.000000289 -0.000000950 0.000000592 -0.000002799 -0.000007752 0.000010980 -0.000007326 0.000000061 -0.000001192 0.000003228 -0.000000222 0.000000631 -0.000002663 -0.000000761 -0.000000359 0.000000023 0.000000370 -0.000007093 0.000004992 0.000003285 0.000001562 -0.000002097 0.000000673 -0.000001144 -0.000003458 0.000003984 -0.000002201 -0.000004116 0.000003032 -0.000003262 -0.000003799 0.000002776 -0.000002462 0.000008197 0.000000373 -0.000001417 -0.000004423 -0.000000053 0.000002045 0.000007185 -0.000000100 0.000000336 -0.000004123 0.000001757 0.000001850 -0.000003551 0.000001497 0.000010171 0.000002878 -0.000015478 0.000004576 -0.000018016 -0.000000120 0.000000123 -0.000006197 0.000000473 -0.000000068 -0.000001786 -0.000004183 -0.000000847 0.000003817 -0.000005397 0.000000642 -0.000002588 -0.000001278 -0.000000377 -0.000001086 -0.000000398 0.000000157 0.000005343 -0.000000423 0.000001067 0.000001622 -0.000000146 -0.000000084 -0.000003699 -0.000000096 0.000001156 0.000002574 0.000000993 -0.000000035 0.000002747 -0.000002717 0.000004365 0.000001178 -0.000000118 -0.000000128 0.000003355 0.000000188 -0.000000767 -0.000004975 -0.000000174 -0.000001023 0.000000880 -0.000002212 0.000001890 0.000002768 0.000001673 0.000001627 0.000005923 0.000001356 0.000000436 -0.000003870 -0.000000182 -0.000001133 0.000000563 -0.000002112 0.000000173 -0.000000347 -0.000001577 -0.000001849 -0.000002246 0.000007467 -0.000000497 0.000003896 0.000002052 -0.000001212 -0.000001759 0.000000516 -0.000001185 -0.000000425 0.000000509 -0.000000249 -0.000003767 324.2508999999998 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000065954 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H24N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.2508999999998 0 1 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20496.inp" -scrdir="/scratch/" chk=000065954-Freq.chk nprocshared=4 mem=3GB #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 000065954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000069 0.092338 0.024411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.519447e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2263.6955894263 308 720 308 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2508999999998 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.810703 0.000000 6.799641 4.759853 0.000000 8.746100 4.161112 2.338570 0.000000 6.622735 7.856626 3.516842 5.314732 0.000000 5.727305 2.305444 3.281470 3.889594 5.951952 0.000000 6.898202 2.296546 2.484007 2.450646 5.620603 1.466952 0.000000 8.051738 1.394839 3.727557 2.781195 6.945654 2.333408 1.437683 0.000000 6.466524 1.401313 4.572176 4.677358 7.371008 1.431061 2.316227 2.283953 0.000000 4.280614 3.653095 3.626255 4.904190 5.530738 1.449241 2.704688 3.771873 2.465752 0.000000 7.396920 3.621558 1.386034 1.368949 4.694405 2.713653 1.444866 2.436803 3.750860 3.582431 0.000000 9.372402 2.528036 4.230672 2.464558 7.438873 3.703020 2.521266 1.419953 3.665925 5.112197 2.856812 0.000000 3.724438 4.199057 5.048604 6.270826 6.740536 2.493413 3.935754 4.730322 2.808467 1.458013 4.975601 6.140391 0.000000 6.145522 2.527379 5.768448 6.087065 8.310933 2.516267 3.688915 3.662555 1.420690 2.902740 5.098156 4.996228 2.468284 0.000000 7.744520 6.095279 1.471749 2.792610 3.037349 4.751886 3.848787 4.935609 6.022169 5.027062 2.512399 5.126135 6.434664 7.236346 0.000000 8.251267 6.833285 2.523234 3.302649 2.542291 5.529397 4.604270 5.626251 6.805991 5.753093 3.290916 5.681755 7.185441 8.040972 1.547176 0.000000 4.878799 3.747154 5.940102 6.743243 8.027409 2.873683 4.296201 4.666016 2.412257 2.516587 5.574055 6.068695 1.440728 1.392245 7.388993 8.188132 0.000000 3.749592 4.845892 3.235483 5.012612 4.277564 2.553543 3.330910 4.648314 3.809241 1.432450 3.679943 5.831703 2.465014 4.324510 4.414044 4.978788 3.791701 0.000000 7.335482 7.159178 3.054070 4.303802 1.486951 5.543344 4.949894 6.126605 6.890549 5.438274 3.925354 6.436837 6.780436 7.979231 2.589628 1.541083 7.921493 4.407981 0.000000 9.585984 3.715996 3.598324 1.368385 6.630933 4.226816 2.794339 2.371042 4.609731 5.484209 2.365810 1.407329 6.717568 6.014877 4.152840 4.586396 6.914825 5.881227 5.546153 0.000000 2.401464 5.627044 5.851415 7.386786 6.882676 3.805115 5.182271 6.104348 4.236837 2.499914 6.043622 7.499653 1.429092 3.759455 7.110515 7.798517 2.479083 2.825362 7.183270 7.973104 0.000000 10.605897 3.098375 5.738649 3.851692 8.928424 4.886730 3.914355 2.575109 4.465675 6.329255 4.369303 1.513630 7.177847 5.597917 6.581754 7.088122 6.845009 7.193085 7.873856 2.570923 8.585920 0.000000 2.482801 6.099902 4.385780 6.342279 4.523725 3.827644 4.723109 6.019229 4.934200 2.476389 5.021681 7.227291 2.840146 5.148310 5.358709 5.835744 4.277604 1.399043 5.018071 7.265239 2.444330 8.573516 0.000000 1.409114 6.429688 5.582861 7.419382 5.927619 4.319795 5.499654 6.642747 5.107324 2.872126 6.064640 7.965500 2.455848 4.920037 6.656761 7.226657 3.761369 2.447587 6.438760 8.209247 1.395979 9.197938 1.426566 0.000000 7.712850 9.106594 4.506924 6.171308 1.477583 7.263991 6.826071 8.112294 8.685725 6.880863 5.743238 8.472545 8.078549 9.655512 3.607540 3.056606 9.375037 5.635660 2.475895 7.516802 8.166271 9.947615 5.787958 7.147557 0.000000 5.865053 8.314792 4.500151 6.347911 1.477554 6.267188 6.226793 7.580645 7.651111 5.574525 5.570509 8.236021 6.588731 8.412289 4.359031 3.841165 7.944718 4.196042 2.449042 7.590417 6.486380 9.708220 4.065593 5.378722 2.439977 0.000000 8.612678 1.017121 5.726201 4.897895 8.854286 3.284825 3.277400 2.147969 2.155451 4.567609 4.532805 2.866081 4.926740 2.863893 7.020332 7.741081 4.223410 5.815276 8.111399 4.217996 6.345323 2.908842 7.030384 7.258754 10.097304 9.310182 0.000000 7.045097 2.834501 6.721199 6.793662 9.373532 3.501158 4.500916 4.164835 2.194199 3.997790 5.934134 5.356904 3.467136 1.095514 8.177887 8.986518 2.170860 5.417890 8.984205 6.529721 4.646571 5.672864 6.213776 5.891126 10.715795 9.487275 2.771672 0.000000 8.680926 6.192863 2.109952 2.539754 4.063247 5.201907 4.104969 4.946821 6.329927 5.702376 2.708412 4.883760 7.097590 7.608516 1.105441 2.169614 7.914426 5.289978 3.522849 3.781798 7.888185 6.240301 6.314578 7.551971 4.421262 5.432821 7.037853 8.470627 0.000000 7.414598 6.783348 2.080289 3.822523 2.737860 5.214854 4.543528 5.734084 6.540393 5.239641 3.355662 6.059431 6.556017 7.638205 1.104261 2.182998 7.621034 4.459748 2.862653 5.167466 7.049811 7.524180 5.173611 6.456481 3.078113 4.077829 7.735739 8.622763 1.800541 0.000000 5.874190 4.844447 1.017387 3.252226 3.466704 3.001333 2.674567 4.053086 4.371779 2.991248 2.072826 4.821182 4.340868 5.396879 2.142731 3.212764 5.359448 2.469981 3.386124 4.410635 5.011708 6.314633 3.525780 4.685236 4.533894 4.248677 5.844260 6.411176 2.890169 2.274854 0.000000 9.084735 7.836759 3.452258 4.074123 2.903904 6.585653 5.622425 6.586935 7.856129 6.796096 4.249793 6.515044 8.217388 9.100499 2.167191 1.108063 9.241667 5.971351 2.195999 5.308372 8.778574 7.865644 6.732225 8.135264 2.854515 4.281366 8.723851 10.041297 2.466025 2.505959 4.107663 0.000000 8.798671 6.447490 2.796979 2.753290 3.466170 5.459249 4.367149 5.175049 6.608066 5.906121 3.080007 5.035991 7.357459 7.915009 2.165467 1.105425 8.224152 5.326996 2.162197 3.876486 8.116264 6.356980 6.333910 7.685276 4.074842 4.597931 7.286242 8.789328 2.462559 3.081865 3.663683 1.775285 0.000000 4.948370 4.672684 6.989550 7.835300 8.923672 3.968743 5.388239 5.695121 3.415562 3.497621 6.664849 7.079613 2.187034 2.162271 8.424701 9.229071 1.095562 4.648115 8.898913 7.979114 2.682565 7.757337 4.885144 4.074204 10.263324 8.738044 5.004310 2.509519 8.965231 8.599161 6.357814 10.277099 9.293336 0.000000 8.086490 7.935345 4.088552 4.989418 2.163218 6.436295 5.808479 6.883401 7.731451 6.351989 4.800296 7.077435 7.665370 8.823557 3.539738 2.178097 8.787761 5.322686 1.122089 6.132249 8.037487 8.442551 5.856892 7.259355 2.776260 2.774172 8.850315 9.804077 4.337124 3.854570 4.485010 2.492081 2.499579 9.754070 0.000000 6.701920 6.331041 2.779104 4.008505 2.099660 4.687797 4.217999 5.403254 6.002291 4.571702 3.435693 5.853705 5.897944 7.051674 2.877771 2.162865 6.999366 3.614407 1.107136 5.152703 6.359166 7.282887 4.334358 5.716054 3.402717 2.593628 7.280972 8.048588 3.844151 3.303131 3.030774 3.089922 2.433587 7.973500 1.789905 0.000000 4.620356 4.991815 2.432536 4.292272 3.357212 2.815998 3.093417 4.492126 4.207107 2.192307 3.046354 5.486864 3.461754 4.994959 3.488984 3.909239 4.686595 1.092973 3.337463 5.300027 3.914042 6.927480 2.141773 3.424592 4.751537 3.478451 5.996397 6.072145 4.430960 3.626041 1.841752 4.913472 4.270304 5.617356 4.273981 2.557271 0.000000 10.635674 4.663349 4.422303 2.086429 7.222334 5.322163 3.889257 3.384320 5.656086 6.570761 3.327731 2.170998 7.812717 7.046593 4.690065 4.952283 7.990272 6.909124 6.050315 1.097693 9.063479 2.798535 8.280116 9.268765 7.974119 8.259467 5.029353 7.497026 4.147867 5.729985 5.314932 5.503165 4.128305 9.046995 6.506817 5.785732 6.259323 0.000000 2.602275 6.266072 6.916470 8.389825 7.928850 4.683569 6.112138 6.910637 4.866524 3.493929 7.059034 8.325343 2.192833 4.093675 8.185005 8.892963 2.705282 3.919638 8.263568 8.901744 1.094646 9.312147 3.432418 2.153205 9.190616 7.463587 6.871100 4.795788 8.940978 8.102950 6.072253 9.870459 9.203315 2.443772 9.100523 7.433309 5.007173 9.996706 0.000000 10.668186 3.113083 6.309372 4.533102 9.338612 5.053508 4.277703 2.913841 4.463287 6.454503 4.923972 2.187157 7.190310 5.463547 7.243559 7.622092 6.748814 7.379179 8.244571 3.314831 8.595095 1.108642 8.726115 9.274207 10.447394 9.984191 2.740309 5.429917 7.023920 8.202841 6.834197 8.460555 6.845234 7.603293 8.746694 7.549285 7.175636 3.570747 9.264661 0.000000 10.811308 3.148392 6.196760 4.487578 9.550214 5.120138 4.304169 2.934768 4.516464 6.562117 4.876749 2.186048 7.275665 5.505519 7.087929 7.780163 6.801258 7.547504 8.603018 3.298550 8.697658 1.108747 8.901036 9.413571 10.554648 10.348019 2.761794 5.449433 6.694272 7.946406 6.674910 8.546874 7.143129 7.644345 9.258103 8.021967 7.395117 3.565288 9.350658 1.788075 0.000000 11.506370 4.172805 6.182607 4.044281 9.267341 5.806838 4.684650 3.476372 5.515140 7.235300 4.855692 2.163807 8.172835 6.686818 6.815537 7.211930 7.911775 7.983926 8.127823 2.677258 9.564293 1.103753 9.379071 10.097909 10.181870 10.139934 4.010800 6.776466 6.346098 7.804904 6.879060 7.875810 6.396332 8.842509 8.610752 7.643660 7.603322 2.445949 10.330349 1.781473 1.780237 0.000000 2.741827 7.005037 4.607184 6.702871 3.892357 4.715130 5.410593 6.774726 5.917026 3.464636 5.455176 7.883877 3.937483 6.220273 5.315507 5.622068 5.373643 2.164621 4.627830 7.750462 3.437808 9.288874 1.097914 2.195000 5.061755 3.225784 7.964212 7.291986 6.348451 5.000069 3.792492 6.412493 6.244360 5.961993 5.390475 4.102650 2.457298 8.705633 4.335827 9.475856 9.681761 10.021443 0.000000 8.469588 9.829008 5.326583 6.751238 2.176131 8.055682 7.563342 8.796168 9.462071 7.703771 6.455773 9.067819 8.911690 10.457383 4.379933 3.480978 10.202417 6.447635 2.796552 8.051253 8.992323 10.506664 6.583672 7.948356 1.120390 2.794772 10.803458 11.508610 5.127211 4.023356 5.458584 3.112291 4.344086 11.095516 2.628261 3.778348 5.525389 8.415772 10.013814 10.960400 11.192189 10.672599 5.808757 0.000000 8.329752 8.997788 4.263091 5.758147 2.130226 7.303808 6.702298 7.916893 8.699227 7.091922 5.487004 8.150999 8.356824 9.752129 3.099678 2.717316 9.584250 5.973667 2.745153 7.103057 8.576165 9.600000 6.300302 7.662799 1.103228 3.398280 9.966429 10.784769 3.708740 2.525177 4.426909 2.254102 3.767296 10.515551 3.152883 3.745463 5.057320 7.478437 9.619341 10.196990 10.167839 9.760767 5.700945 1.797777 0.000000 7.426700 9.680313 5.118300 6.995508 2.119786 7.706897 7.427358 8.773346 9.137098 7.157555 6.436512 9.242853 8.233620 10.000096 4.327840 4.045163 9.586170 5.849986 3.423264 8.357328 8.152308 10.739262 5.768834 7.034084 1.105028 2.646712 10.687003 11.079626 5.145075 3.581915 4.950915 3.869657 5.100331 10.404996 3.782450 4.211364 5.111721 8.875291 9.121616 11.250061 11.281904 11.032815 4.938141 1.800791 1.784030 0.000000 6.647602 9.062928 5.345720 6.963509 2.179772 7.108828 7.007155 8.296831 8.458211 6.466740 6.320195 8.864824 7.467568 9.234056 5.094554 4.274194 8.794738 5.123760 2.798912 8.164848 7.352600 10.299105 4.982238 6.241900 2.774956 1.120469 10.035473 10.288959 6.121459 4.912156 5.220999 4.584554 4.916519 9.578392 2.657392 3.029596 4.387246 8.751076 8.301989 10.519415 11.017395 10.670244 4.130605 2.664507 3.808462 3.065827 0.000000 5.493897 8.920053 5.085751 7.127117 2.124474 6.758743 6.859906 8.262891 8.143100 5.901089 6.258908 9.003621 6.769344 8.791412 4.942334 4.650562 8.182022 4.473366 3.406310 8.399633 6.466272 10.495023 4.041559 5.230392 2.676382 1.105866 9.927096 9.881645 6.003215 4.436325 4.663865 4.998312 5.514378 8.895109 3.795595 3.595883 3.949495 9.108335 7.377168 10.803153 11.062267 10.970584 3.042239 3.142817 3.658212 2.402957 1.798484 0.000000 5.136617 7.542366 4.245162 6.057588 2.123000 5.473540 5.588913 6.927536 6.808076 4.712265 5.153910 7.695829 5.672999 7.499487 4.462140 4.065685 7.008518 3.358114 2.663511 7.210247 5.588557 9.139797 3.244013 4.546955 3.396885 1.105339 8.523130 8.564045 5.561287 4.339814 3.915023 4.741679 4.657297 7.786225 3.096769 2.322537 2.728952 7.965821 6.565655 9.328993 9.773636 9.655285 2.525670 3.806762 4.231807 3.653605 1.795633 1.794532 0.000000 0.988954 8.363618 6.789188 8.853523 6.120790 6.178268 7.214633 8.459698 7.070198 4.738639 7.535092 9.719746 4.439584 6.899455 7.576466 7.982496 5.698122 3.923785 6.972670 9.796987 3.235750 11.024026 2.535067 1.987098 7.114058 5.256462 9.219584 7.849305 8.562763 7.163616 5.877129 8.741381 8.610339 5.862896 7.670661 6.442758 4.618817 10.811998 3.571308 11.126044 11.289759 11.870073 2.372007 7.827587 7.801854 6.746458 5.997567 4.763954 4.639394 0.000000 C21H24N4O 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 0 324.2508999999998 AuxInfo=1/0/N:22,25,26,16,17,23,18,14,15,19,21,20,12,13,24,10,9,6,7,8,11,3,4,2,5,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2/rA:50ONNN2NC3C3C3C3C3C3C3C3C3CCC3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s7;s2s6;s6;s3s4s7;s8;s10;s9;s3;s15;s13s14;s10;s5s16;s4s12;s13;s12;s18;s1s21s23;s5;s5;s2;s14;s15;s15;s3;s16;s16;s17;s19;s19;s18;s20;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2023571 0.1841520 0.0995588 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= 20910 NPrTT= 106648 LenC2= 17794 LenP2D= 54664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.98D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 300 300 300 300 300 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1107.02525828096 -1107.17028449286 -0.145026211901 -1107.37471138889 -0.204426896027 -1107.38951776024 -0.014806371357 -1107.41541772280 -0.025899962557 -1107.41842567696 -0.003007954156 -1107.41855762202 -0.000131945067 -1107.41857960797 -0.000021985944 -1107.41854201130 0.000037596669 -1107.41855956620 -0.000017554902 -1107.41855097715 0.000008589053 -1107.41856108595 -0.000010108806 -1107.41856140565 -0.000000319699 -1107.41856140884 -0.000000003191 -1107.41856140897 -0.000000000125 -1107.41856140914 -0.000000000175 -1107.41856140910 0.000000000042 -1107.41856141 17 1.101889062790e+03 -7.103939796424e+03 2.630936582799e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 402653184 MDV= 402457547 LenX= 402457547 LenY= 402362242 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652372 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= 730000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 1.05D+03 1.72D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.84D+02 2.06D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.60D+00 1.52D-01. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 6.38D-04 1.51D-03. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 9.44D-08 3.20D-05. 14 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 1.16D-11 5.50D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.56D-15 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 286.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.656 29.350 368.289 -13.557 -1.133 136.831 707.812 46.059 730.855 -44.031 -8.241 228.027 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10938.400S 2017-05-31T05:51:34.000+02:00 -18.79015 -14.04388 -14.00262 -13.98841 -13.96878 -9.96499 -9.96427 -9.94259 -9.94257 -9.91824 -9.91618 -9.91599 -9.91401 -9.91381 -9.91159 -9.91102 -9.91101 -9.91081 -9.90859 -9.90752 -9.90687 -9.90421 -9.90293 -9.89890 -9.89797 -9.88154 -0.96699 -0.90448 -0.86982 -0.83261 -0.81018 -0.78953 -0.74385 -0.72432 -0.71599 -0.69253 -0.68384 -0.66702 -0.64964 -0.63556 -0.63204 -0.60920 -0.58569 -0.57128 -0.56162 -0.55852 -0.54611 -0.52052 -0.50973 -0.50480 -0.49616 -0.46989 -0.44862 -0.44507 -0.43148 -0.42734 -0.41795 -0.41495 -0.41417 -0.40431 -0.39493 -0.38795 -0.38749 -0.37968 -0.37416 -0.36919 -0.36769 -0.36159 -0.35509 -0.35416 -0.35044 -0.34337 -0.34057 -0.33739 -0.32883 -0.32559 -0.32195 -0.31472 -0.31243 -0.30791 -0.30217 -0.29109 -0.28912 -0.28200 -0.27011 -0.25650 -0.23107 -0.22876 -0.19273 -0.19015 -0.18326 -0.16170 -0.15476 -0.06899 -0.03546 -0.02540 -0.00800 0.01152 0.03243 0.04638 0.05552 0.06337 0.08198 0.08703 0.09656 0.09735 0.10497 0.10713 0.10818 0.11781 0.11967 0.12406 0.12896 0.13418 0.13819 0.14351 0.14653 0.14973 0.15317 0.15634 0.16150 0.16373 0.16903 0.17272 0.17857 0.18197 0.18317 0.18617 0.19016 0.19309 0.19900 0.20581 0.20701 0.21080 0.21316 0.21825 0.22737 0.23525 0.23568 0.24348 0.24559 0.25033 0.25531 0.26540 0.26690 0.27102 0.27390 0.28109 0.28583 0.29084 0.29421 0.29993 0.30315 0.30969 0.31146 0.31665 0.32284 0.32743 0.33231 0.33397 0.34051 0.34310 0.34854 0.35527 0.35607 0.36067 0.36340 0.36513 0.37099 0.37776 0.38015 0.38419 0.38771 0.39360 0.39912 0.40220 0.40517 0.40784 0.40989 0.41660 0.42035 0.42657 0.42815 0.43843 0.43986 0.44524 0.45301 0.46164 0.46749 0.47222 0.47570 0.48657 0.49394 0.50469 0.50980 0.51909 0.53177 0.54866 0.55729 0.56412 0.57349 0.58008 0.58679 0.60016 0.60784 0.61098 0.62506 0.63141 0.63986 0.64573 0.65888 0.67239 0.67506 0.69156 0.70310 0.70452 0.71907 0.72706 0.73034 0.75045 0.76406 0.77396 0.78776 0.79918 0.81811 0.83201 0.83602 0.85117 0.86992 0.87530 0.89088 0.91552 0.92454 0.92668 0.93420 0.93992 0.95872 0.96703 0.97646 0.98261 0.98742 0.98864 1.01305 1.02441 1.03491 1.03773 1.05530 1.05837 1.06335 1.07537 1.08343 1.08556 1.10264 1.11033 1.11882 1.13474 1.14374 1.15575 1.16148 1.17345 1.18354 1.19276 1.19952 1.21540 1.23079 1.25793 1.26291 1.26785 1.28479 1.29895 1.30422 1.31610 1.33964 1.37364 1.42383 1.45053 1.46963 1.50386 1.50830 1.54748 1.61850 1.72987 22.28049 22.45373 22.49430 22.50330 22.55775 22.57356 22.59140 22.59963 22.60680 22.61149 22.62461 22.62934 22.64534 22.67685 22.69112 22.71531 22.73223 22.76508 22.77892 22.80158 22.82060 31.51979 31.52498 31.53794 31.60537 41.52262 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 O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.435997 -0.474802 -0.386121 -0.069312 -0.105539 0.066607 0.065583 0.127561 0.203869 0.279575 0.033171 0.347573 0.423082 -0.414449 -0.356266 -0.446180 -0.465671 -0.398668 -0.335496 -0.550017 -0.606429 -0.835909 -0.432971 0.285993 -0.623929 -0.610011 0.315876 0.235592 0.232608 0.210505 0.320498 0.204053 0.256882 0.242402 0.190627 0.219641 0.247067 0.238852 0.262801 0.223865 0.225534 0.236842 0.224594 0.190722 0.234115 0.218250 0.193490 0.212149 0.224511 0.353272 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 O N N N N C C C C C C C C C C C C C C C C C C C C C -0.082725 -0.158926 -0.065623 -0.069312 -0.105539 0.066607 0.065583 0.127561 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