Gaussian 09 GINC-KIMIK2028 CBGUSER 000107873 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24886.inp" -scrdir="/scratch/" chk=000107873.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 000107873 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R60 1 1 1 1 2 2 2 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 6 21 4 7 22 5 23 24 5 25 26 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 53 54 55 56 57 58 59 60 1.5368 1.531 1.5205 1.1001 1.5309 1.529 1.097 1.5294 1.095 1.0967 1.5276 1.0936 1.0975 1.095 1.0959 1.5284 1.0959 1.0979 1.5255 1.0967 1.0937 1.5295 1.0969 1.095 1.5305 1.0957 1.0971 1.5297 1.0968 1.0968 1.5303 1.0968 1.0966 1.5305 1.0969 1.0967 1.5314 1.0972 1.0969 1.5304 1.0967 1.0967 1.5291 1.0971 1.0972 1.5302 1.0972 1.097 1.5213 1.096 1.096 1.5208 1.0966 1.0965 1.0947 1.0945 1.0947 1.0944 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 23 2 2 2 5 5 25 3 3 3 4 4 27 1 1 1 8 8 29 2 2 2 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 13 17 17 47 14 14 14 18 18 49 15 15 15 19 19 51 16 16 16 20 20 53 17 17 17 55 55 56 18 18 18 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 21 6 21 21 4 7 22 7 22 22 5 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 16 45 46 45 46 46 17 47 48 47 48 48 18 49 50 49 50 50 19 51 52 51 52 52 20 53 54 53 54 54 55 56 57 56 57 57 58 59 60 59 60 60 104.0895 115.8272 107.7853 113.01 107.5328 108.1973 101.6358 114.9137 109.5972 111.4316 109.6225 109.3675 105.6518 111.4808 111.3215 111.594 109.5237 107.3093 105.4008 114.132 109.3061 111.8335 108.9733 107.1156 106.3833 111.5761 109.9791 110.9008 110.7242 107.317 111.5071 111.4025 108.7134 110.4864 108.8983 105.6171 111.1932 111.011 111.3298 109.9773 106.74 106.3961 111.3104 109.5275 110.9271 109.5394 108.4825 106.9452 111.0431 110.4612 109.5838 109.1266 109.4403 107.0974 111.3451 109.641 109.4856 109.4253 109.6769 107.1733 111.2127 109.5828 109.8669 109.3768 109.5185 107.1945 111.3259 109.4654 109.6634 109.5196 109.611 107.162 113.4414 109.0952 109.3849 108.7863 109.1631 106.7517 111.2188 109.7378 109.6257 109.5655 109.4153 107.1892 113.4257 108.9532 109.038 109.4251 109.0578 106.7228 113.3626 109.2038 109.2959 108.921 109.0945 106.7501 111.369 109.7629 109.8013 109.2598 109.2903 107.2641 113.5386 109.3225 109.3078 108.7429 108.8809 106.8294 111.0012 110.2346 111.0037 108.0878 108.3247 108.0834 110.8661 110.3525 110.8837 108.1775 108.2944 108.1694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 3 3 3 6 6 6 21 21 21 2 2 2 6 6 6 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 7 7 7 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 14 14 14 49 49 49 50 50 50 15 15 15 51 51 51 52 52 52 16 16 16 53 53 53 54 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 7 22 4 7 22 4 7 22 5 23 24 5 23 24 5 23 24 8 29 30 8 29 30 8 29 30 5 25 26 5 25 26 5 25 26 9 31 32 9 31 32 9 31 32 4 27 28 4 27 28 4 27 28 3 27 28 3 27 28 3 27 28 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 51 52 19 51 52 19 51 52 20 53 54 20 53 54 20 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 60 -40.5554 79.9075 -156.4848 -165.2511 -44.7883 78.8194 73.4421 -166.095 -42.4873 28.901 150.2993 -89.9102 155.3842 -83.2175 36.573 -85.2764 36.122 155.9125 -58.5053 65.446 -178.5743 -178.4641 -54.5129 61.4669 62.5805 -173.4682 -57.4885 37.1301 160.2305 -79.8596 -85.7491 37.3513 157.2612 153.041 -83.8585 36.0514 163.5255 -73.6919 44.6411 -81.5625 41.2201 159.553 39.7959 162.5785 -79.0886 -5.7056 115.3673 -125.6627 -127.0307 -5.9577 113.0122 114.2934 -124.6336 -5.6637 -19.7801 -141.2848 99.6928 -144.3353 94.16 -24.8625 97.4353 -24.0695 -143.0919 178.6216 -60.0956 57.7252 54.1546 175.4374 -66.7418 -61.4184 59.8644 177.6852 178.7285 57.5131 -60.2491 55.3527 -65.8627 176.3751 -59.6701 179.1145 61.3524 -178.6291 -57.3908 59.9209 60.0951 -178.6666 -61.3549 -56.3098 64.9285 -177.7598 178.455 57.4029 -60.1242 -59.549 179.3989 61.8718 57.3481 -63.704 178.7689 -178.6367 -57.4105 59.8887 59.9991 -178.7747 -61.4754 -57.2983 63.928 -178.7728 -177.0617 -55.6253 60.8074 -55.8889 65.5476 -178.0198 61.3141 -177.2495 -60.8168 178.6653 -59.9376 57.5323 57.4707 178.8678 -63.6623 -59.8297 61.5674 179.0373 176.9597 -60.8984 55.2273 55.3504 177.4923 -66.382 -60.7863 61.3556 177.4813 -178.7155 -57.0814 59.3608 59.7867 -178.5791 -62.137 -57.4594 64.1748 -179.3831 179.4827 58.3548 -59.325 57.6035 -63.5244 178.7958 -58.796 -179.9239 62.3963 178.8785 57.2675 -59.3438 57.0862 -64.5248 178.8639 -59.0855 179.3035 62.6922 60.2632 179.9955 -60.2762 -178.3153 -58.5831 61.1452 -61.2269 58.5053 178.2336 60.1227 179.9568 -60.2079 -177.9435 -58.1094 61.7259 -61.8924 57.9416 177.7769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 20100 NPrTT= 97560 LenC2= 15771 LenP2D= 46494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.09D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00293 0.00356 0.00364 0.00365 0.00366 0.00370 0.00376 0.00380 0.00381 0.00397 0.00397 0.00424 0.00482 0.00491 0.00511 0.00665 0.02096 0.02226 0.03389 0.03437 0.03446 0.03448 0.03448 0.03456 0.03456 0.03466 0.03485 0.03511 0.03540 0.03542 0.03592 0.03669 0.03875 0.04146 0.04315 0.04620 0.04739 0.04798 0.04809 0.04809 0.04813 0.04814 0.04818 0.04825 0.04829 0.04839 0.04864 0.04870 0.04888 0.05010 0.05136 0.05532 0.05534 0.05585 0.05613 0.05621 0.05699 0.06137 0.06567 0.07198 0.07255 0.07292 0.08370 0.08424 0.08432 0.08437 0.08447 0.08462 0.08466 0.08472 0.08475 0.08497 0.08508 0.08517 0.08616 0.09202 0.10209 0.11814 0.12245 0.12257 0.12273 0.12278 0.12283 0.12293 0.12297 0.12302 0.12305 0.12312 0.12323 0.12345 0.12458 0.14220 0.15966 0.15999 0.16000 0.16001 0.16028 0.16064 0.17632 0.20121 0.20244 0.21473 0.21903 0.21906 0.21908 0.21908 0.21909 0.21911 0.21921 0.21982 0.22131 0.22261 0.24253 0.26774 0.27260 0.28200 0.28781 0.29302 0.29361 0.29384 0.29394 0.29409 0.29438 0.29457 0.29461 0.29500 0.29648 0.29778 0.29922 0.30116 0.30266 0.30416 0.32931 0.33592 0.33796 0.33973 0.33988 0.33991 0.33993 0.34008 0.34015 0.34017 0.34021 0.34025 0.34027 0.34031 0.34035 0.34039 0.34044 0.34046 0.34052 0.34054 0.34057 0.34062 0.34070 0.34112 0.34119 0.34127 0.34142 0.34161 0.34176 0.34239 0.34247 0.34262 0.34272 0.34278 0.34292 0.34304 0.34310 0.34371 0.34394 0.34649 0.35226 RFO step: Lambda=-2.46888321D-08. 1 2 0.00167718 0.00000073 0.00000038 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 R54 R55 R56 R57 R58 R59 R60 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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 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 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 2.95931 2.94399 2.91780 2.10346 2.93993 2.93129 2.09646 2.95674 2.08897 2.09268 2.95362 2.08803 2.09275 2.08805 2.08886 2.92206 2.09707 2.09835 2.92344 2.09703 2.09518 2.92022 2.09851 2.09649 2.92033 2.09618 2.09904 2.92050 2.09834 2.09810 2.92124 2.09855 2.09801 2.92053 2.09818 2.09833 2.92007 2.09827 2.09831 2.92065 2.09822 2.09811 2.92190 2.09805 2.09839 2.92144 2.09822 2.09828 2.91781 2.09640 2.09628 2.91828 2.09620 2.09622 2.09106 2.08951 2.09093 2.09109 2.08942 2.09109 1.81182 2.04667 1.85035 1.99086 1.87965 1.87428 1.76701 1.99489 1.92411 1.96420 1.93161 1.88111 1.84707 1.94723 1.91439 1.96064 1.93204 1.86334 1.83731 1.97170 1.90854 1.96173 1.91714 1.86742 1.84290 1.95387 1.93080 1.94077 1.93418 1.86280 1.98609 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-0.00026 -0.00030 -0.00026 -0.00024 -0.00029 -0.00025 0.00004 0.00004 0.00006 0.00006 0.00007 0.00008 0.00005 0.00005 0.00006 0.00022 0.00026 0.00027 0.00025 0.00029 0.00030 0.00022 0.00026 0.00027 0.00028 0.00030 0.00032 0.00027 0.00028 0.00030 0.00028 0.00030 0.00032 -0.00007 0.00003 0.00005 -0.00001 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00005 0.00000 -0.00001 0.00005 0.00002 -0.00002 0.00005 -0.00001 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00008 -0.00003 0.00002 0.00001 -0.00012 -0.00001 -0.00002 -0.00005 0.00006 0.00013 -0.00001 -0.00005 0.00009 -0.00010 0.00004 0.00003 -0.00008 -0.00004 0.00007 0.00002 0.00003 0.00000 -0.00007 0.00001 -0.00005 0.00010 0.00000 0.00001 0.00006 0.00003 -0.00011 0.00010 -0.00014 0.00005 0.00001 -0.00003 0.00009 -0.00010 0.00005 -0.00003 -0.00008 -0.00002 0.00013 -0.00007 0.00002 0.00003 -0.00007 0.00000 0.00002 -0.00001 0.00000 0.00007 -0.00006 -0.00001 0.00001 0.00004 -0.00003 0.00005 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00006 -0.00005 0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00003 0.00003 0.00001 0.00005 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00004 0.00002 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00022 -0.00036 -0.00022 -0.00014 -0.00028 -0.00014 -0.00019 -0.00033 -0.00018 -0.00014 -0.00030 -0.00024 -0.00023 -0.00039 -0.00033 -0.00022 -0.00038 -0.00032 -0.00072 -0.00052 -0.00050 -0.00063 -0.00043 -0.00041 -0.00064 -0.00044 -0.00042 0.00053 0.00047 0.00051 0.00064 0.00058 0.00061 0.00047 0.00041 0.00044 0.00024 0.00010 0.00010 0.00004 -0.00009 -0.00009 0.00017 0.00004 0.00004 0.00047 0.00055 0.00054 0.00060 0.00068 0.00067 0.00060 0.00068 0.00067 -0.00062 -0.00064 -0.00072 -0.00053 -0.00055 -0.00063 -0.00056 -0.00058 -0.00066 0.00002 -0.00014 -0.00004 -0.00014 -0.00030 -0.00020 -0.00018 -0.00034 -0.00024 0.00045 0.00051 0.00041 0.00055 0.00061 0.00051 0.00061 0.00066 0.00057 0.00044 0.00044 0.00051 0.00057 0.00058 0.00064 0.00056 0.00057 0.00063 0.00048 0.00048 0.00045 0.00042 0.00043 0.00039 0.00050 0.00050 0.00047 0.00108 0.00101 0.00108 0.00110 0.00103 0.00110 0.00103 0.00096 0.00103 -0.00022 -0.00021 -0.00019 -0.00025 -0.00024 -0.00022 -0.00017 -0.00016 -0.00013 -0.00015 -0.00014 -0.00009 -0.00010 -0.00009 -0.00005 -0.00016 -0.00015 -0.00011 -0.00051 -0.00054 -0.00054 -0.00053 -0.00056 -0.00056 -0.00056 -0.00060 -0.00060 0.00065 0.00062 0.00061 0.00065 0.00062 0.00062 0.00057 0.00054 0.00054 -0.00036 -0.00035 -0.00040 -0.00034 -0.00033 -0.00038 -0.00034 -0.00033 -0.00038 -0.00013 -0.00010 -0.00011 -0.00008 -0.00006 -0.00007 -0.00012 -0.00009 -0.00011 0.00029 0.00030 0.00029 0.00030 0.00031 0.00030 0.00031 0.00032 0.00031 0.00034 0.00033 0.00032 0.00031 0.00031 0.00030 0.00030 0.00030 0.00029 2.95924 2.94402 2.91785 2.10344 2.93991 2.93125 2.09646 2.95675 2.08896 2.09268 2.95357 2.08805 2.09275 2.08806 2.08887 2.92211 2.09706 2.09834 2.92349 2.09705 2.09516 2.92027 2.09851 2.09646 2.92039 2.09617 2.09901 2.92054 2.09832 2.09807 2.92125 2.09853 2.09800 2.92056 2.09817 2.09832 2.92009 2.09825 2.09830 2.92066 2.09820 2.09810 2.92189 2.09804 2.09838 2.92140 2.09822 2.09829 2.91785 2.09639 2.09627 2.91830 2.09620 2.09621 2.09105 2.08951 2.09093 2.09109 2.08942 2.09109 1.81180 2.04663 1.85042 1.99083 1.87967 1.87429 1.76689 1.99488 1.92409 1.96415 1.93166 1.88124 1.84706 1.94718 1.91448 1.96054 1.93208 1.86337 1.83723 1.97167 1.90862 1.96175 1.91717 1.86743 1.84283 1.95388 1.93075 1.94087 1.93418 1.86282 1.98616 1.91756 1.89578 1.91180 1.90060 1.84660 1.98089 1.91857 1.91243 1.90860 1.88460 1.85420 1.98206 1.90522 1.91020 1.90688 1.90247 1.85256 1.97514 1.92220 1.90095 1.90377 1.90499 1.85272 1.97366 1.90708 1.90932 1.90741 1.90886 1.85365 1.97794 1.90530 1.90876 1.90558 1.90900 1.85309 1.98280 1.90664 1.90429 1.90663 1.90596 1.85304 1.97917 1.90479 1.90848 1.90626 1.90762 1.85329 1.97637 1.90683 1.90840 1.90704 1.90718 1.85404 1.97820 1.90898 1.90709 1.90663 1.90522 1.85357 1.98000 1.90818 1.90683 1.90541 1.90567 1.85350 1.97249 1.90546 1.90382 1.91195 1.91227 1.85407 1.97142 1.90538 1.90475 1.91179 1.91237 1.85444 1.93671 1.94723 1.93660 1.88147 1.87765 1.88140 1.93625 1.94777 1.93641 1.88168 1.87737 1.88156 -0.73218 1.38365 -2.77752 -2.94531 -0.82948 1.29254 1.24606 -2.92130 -0.79929 0.50930 2.64663 -1.57553 2.75701 -1.38885 0.67218 -1.44778 0.68954 2.75057 -1.05032 1.10046 3.11277 3.11027 -1.02213 0.99017 1.02883 -3.10357 -1.09126 0.68354 2.83035 -1.37525 -1.45372 0.69309 2.77067 2.72335 -1.41303 0.66456 2.99149 -1.14810 0.88340 -1.28876 0.85483 2.88633 0.84607 2.98967 -1.26202 -0.08408 2.03035 -2.17762 -2.21286 -0.09843 1.97679 1.98913 -2.17963 -0.10441 -0.37688 -2.49974 1.71440 -2.53003 1.63029 -0.43875 1.67613 -0.44673 -2.51577 -3.09325 -0.96097 1.05969 1.03601 -3.11490 -1.09423 -0.97583 1.15644 -3.10608 -3.11686 1.03037 -0.99477 1.01724 -1.11871 3.13934 -0.99316 -3.12912 1.12893 -3.11917 -0.99058 1.03195 1.03266 -3.12194 -1.09941 -0.98464 1.14395 -3.11671 3.09530 0.96744 -1.05310 -1.04169 3.11363 1.09309 0.97548 -1.15238 3.11026 3.13467 -1.01500 1.00375 1.00627 3.13978 -1.12466 -1.01619 1.11733 3.13608 -3.13199 -1.00278 1.01756 -1.00429 1.12492 -3.13792 1.01655 -3.13743 -1.11708 -3.13052 -1.00076 1.02158 1.01914 -3.13427 -1.11194 -1.00053 1.12924 -3.13161 3.12330 -1.02782 0.99443 0.99492 3.12698 -1.13396 -1.02577 1.10629 3.12854 3.13907 -1.01298 1.00858 1.00942 3.14055 -1.12107 -1.01235 1.11879 3.14035 -3.13602 1.01473 -1.00434 1.01379 -1.11865 -3.13772 -1.00611 -3.13855 1.12557 -3.13892 1.01281 -1.00717 1.01160 -1.11986 -3.13984 -1.00778 -3.13924 1.12397 1.04303 3.14144 -1.04348 -3.11135 -1.01294 1.08532 -1.08390 1.01451 3.11277 1.04134 3.14008 -1.04441 -3.11399 -1.01525 1.08344 -1.08613 1.01261 3.11130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.007780 0.001677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.015586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 1 1 2 2 2 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 6 21 4 7 22 5 23 24 5 25 26 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 53 54 55 56 57 58 59 60 1.566 1.5579 1.544 1.1131 1.5557 1.5512 1.1094 1.5646 1.1054 1.1074 1.563 1.1049 1.1074 1.105 1.1054 1.5463 1.1097 1.1104 1.547 1.1097 1.1087 1.5453 1.1105 1.1094 1.5454 1.1093 1.1108 1.5455 1.1104 1.1103 1.5459 1.1105 1.1102 1.5455 1.1103 1.1104 1.5452 1.1104 1.1104 1.5455 1.1103 1.1103 1.5462 1.1102 1.1104 1.546 1.1103 1.1104 1.544 1.1094 1.1093 1.5443 1.1093 1.1093 1.1065 1.1057 1.1065 1.1066 1.1057 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 2 2 2 3 3 6 1 1 1 4 4 7 1 1 1 5 5 23 2 2 2 5 5 25 3 3 3 4 4 27 1 1 1 8 8 29 2 2 2 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 12 12 12 16 16 45 13 13 13 17 17 47 14 14 14 18 18 49 15 15 15 19 19 51 16 16 16 20 20 53 17 17 17 55 55 56 18 18 18 58 58 59 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 21 6 21 21 4 7 22 7 22 22 5 23 24 23 24 24 5 25 26 25 26 26 4 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 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109.1605 106.2011 113.446 109.3319 109.2541 109.1721 109.1848 106.1966 113.018 109.1732 109.0795 109.5465 109.5663 106.2294 112.9542 109.1706 109.1325 109.5386 109.5713 106.2513 110.966 111.5677 110.9612 107.7993 107.5797 107.7958 110.9382 111.6007 110.949 107.8122 107.5651 107.8045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 3 3 3 6 6 6 21 21 21 2 2 2 6 6 6 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 7 7 7 22 22 22 1 1 1 4 4 4 22 22 22 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 12 12 12 45 45 45 46 46 46 13 13 13 47 47 47 48 48 48 14 14 14 49 49 49 50 50 50 15 15 15 51 51 51 52 52 52 16 16 16 53 53 53 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 7 22 4 7 22 4 7 22 5 23 24 5 23 24 5 23 24 8 29 30 8 29 30 8 29 30 5 25 26 5 25 26 5 25 26 9 31 32 9 31 32 9 31 32 4 27 28 4 27 28 4 27 28 3 27 28 3 27 28 3 27 28 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 16 45 46 16 45 46 16 45 46 17 47 48 17 47 48 17 47 48 18 49 50 18 49 50 18 49 50 19 51 52 19 51 52 19 51 52 20 53 54 20 53 54 20 53 54 55 56 57 55 56 57 55 56 57 58 59 60 58 59 60 58 59 -41.9378 79.2983 -159.1276 -168.7456 -47.5095 74.0646 71.4045 -167.3595 -45.7854 29.1892 151.6578 -90.2576 157.9785 -79.5528 38.5317 -82.939 39.5297 157.6142 -60.1377 63.0816 178.3771 178.2414 -58.5392 56.7563 58.9846 -177.7961 -62.5006 39.1334 162.14 -78.8251 -83.3287 39.6779 158.7128 156.0094 -80.984 38.0509 171.3865 -65.7869 50.6094 -73.843 48.9836 165.3798 48.4666 171.2932 -72.3106 -4.8445 116.2987 -124.7992 -126.8217 -5.6785 113.2236 113.9342 -124.9225 -6.0205 -21.5582 -143.188 98.2689 -144.9299 93.4403 -25.1027 96.0678 -25.562 -144.105 -177.2315 -55.052 60.7178 59.3672 -178.4532 -62.6835 -55.9009 66.2787 -177.9516 -178.6088 59.0069 -57.0198 58.2523 -64.1321 179.8413 -56.9387 -179.3231 64.6502 -178.74 -56.7815 59.0972 59.1343 -178.9071 -63.0285 -56.4475 65.511 -178.6104 177.3203 55.4029 -60.3642 -59.7089 178.3737 62.6066 55.8619 -66.0555 178.1775 179.5415 -58.2133 57.4487 57.5918 179.837 -64.501 -58.2821 63.9631 179.6251 -179.4369 -57.443 58.3127 -57.5268 64.4671 -179.7772 58.2538 -179.7523 -63.9966 -179.3573 -57.331 58.5374 58.3985 -179.5753 -63.7069 -57.3166 64.7096 -179.422 178.9809 -58.8586 57.0074 57.0346 179.1951 -64.9389 -58.7402 63.4203 179.2863 179.8185 -58.0746 57.7523 57.7981 179.905 -64.2681 -58.0358 64.0711 179.8981 -179.6598 58.1597 -57.5215 58.1053 -64.0751 -179.7563 -57.626 -179.8065 64.5123 -179.8394 58.0355 -57.6998 57.965 -64.1601 -179.8954 -57.7347 -179.8598 64.4049 59.7446 179.9741 -59.804 -178.2842 -58.0547 62.1672 -62.1205 58.109 178.3309 59.645 179.8943 -59.8589 -178.4366 -58.1873 62.0595 -62.2482 58.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2051124 0.1194966 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-0.02773 0.00046 -0.33089 0.07628 -0.07553 -0.00851 -0.06853 0.07131 -0.07536 -0.09937 0.12933 0.06242 -0.01617 0.04617 -0.15095 -0.06504 -0.20203 0.10401 -0.14354 -0.15031 0.26092 -0.06058 0.20115 0.13778 0.00095 -0.18099 -0.02528 -0.02415 0.08081 0.28611 0.39518 -0.24682 -0.18401 -0.01159 -0.13014 0.07050 0.20825 0.29244 0.17494 -0.07624 0.71965 -0.00292 -0.30186 -0.26332 0.43467 0.23679 0.19328 -0.01150 0.11030 -0.07247 -0.09562 -0.26954 0.08660 0.19456 0.09426 0.11044 -0.24374 0.02317 -0.10518 0.24159 -0.15584 -0.18376 -0.02492 -0.39727 -0.35250 0.22152 0.81122 -0.51667 0.29360 0.73398 -0.19803 0.07817 0.18896 0.35080 -0.16197 0.51402 0.08358 0.57817 0.10458 -0.02774 0.25322 0.07129 0.18519 0.39156 0.06944 1.05900 -0.70331 -0.22025 -0.70642 -0.55058 -0.90564 0.03567 1.04851 0.33510 0.15907 -0.40189 0.07655 -0.13694 -0.34764 0.19163 0.39340 0.12745 -0.13431 0.03898 -0.06599 0.14060 -0.14206 0.08340 0.02871 -0.09613 -0.07227 -0.11982 -0.29163 -0.14995 0.11159 0.06233 -0.24018 -0.11305 -0.07159 -0.03607 0.04826 0.00600 0.00861 -0.02686 0.03801 -0.03441 0.05324 -0.01658 0.06914 -0.01305 -0.06721 -0.04118 -0.06730 -0.03044 0.04986 0.01599 -0.00025 -0.00571 -0.00101 0.00504 0.00079 0.00192 -0.00195 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 0.0682 0.1252 0.0826 0.1647 -131.8787 -132.3003 -131.8066 1.3266 0.0306 0.9257 0.1165 -0.3051 0.1886 1.3266 0.0306 0.9257 -23.7939 46.6180 1.9939 8.7529 28.9359 -2.7134 -3.1428 12.9358 8.3165 7.8521 -11927.5879 -6913.9798 -528.0762 76.1463 -46.2487 -33.9472 10.4402 -9.8693 9.1261 -3238.5600 -2085.4388 -1240.9331 12.4267 -52.3093 -5.5972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2133031 0.1025716 0.0715920 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= 262 262 262 262 262 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 20100 NPrTT= 97560 LenC2= 15315 LenP2D= 45040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 258 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -784.344898038784 -784.554379771595 -0.209481732811 -784.991860504704 -0.437480733110 -784.991911672802 -0.000051168097 -784.994577829446 -0.002666156644 -784.994594566910 -0.000016737464 -784.994981206927 -0.000386640017 -784.994981931214 -0.000000724286 -784.994982021711 -0.000000090497 -784.994982124170 -0.000000102459 -784.994982125039 -0.000000000869 -784.994982125171 -0.000000000131 -784.994982125192 -0.000000000022 -784.994982125 13 7.817466789845e+02 -4.898832314582e+03 1.792314203854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188580. IVT= 257230 IEndB= 257230 NGot= 939524096 MDV= 165429397 LenX= 165429397 LenY= 165350556 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68158305e-02 4.92426274e-02 3.24922090e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002310349 0.000799281 -0.008929219 0.000085247 0.000487546 0.003180437 0.002153452 0.007486705 -0.005636878 -0.003452466 0.001318956 0.010748320 -0.012368880 0.009386717 -0.005045517 0.003327688 0.002003120 0.008785901 0.003161808 -0.002034789 0.006227595 0.005018118 -0.000387934 -0.011459131 -0.003771941 -0.001451843 -0.010119945 -0.001509858 -0.001313377 0.010877121 -0.002592874 -0.003373635 0.009679477 0.003440788 0.002137870 -0.011239500 -0.000392886 -0.003617345 -0.005135891 0.000454688 -0.003784425 0.009475684 0.001018368 0.003278459 0.005109804 0.003947367 -0.001320039 -0.004612032 0.000529206 0.002339642 -0.004318416 -0.001609292 0.001573970 -0.001024132 -0.002540349 -0.005364167 0.002001609 0.002199501 -0.002140530 0.000585530 0.003056278 0.002377110 0.006511610 0.002642829 -0.006277221 0.004632824 0.003753599 0.005513708 -0.002582508 0.002805546 -0.002938837 -0.006097357 -0.005534958 -0.005038500 0.002201559 0.000562357 0.001847520 0.006828191 -0.003449984 0.005888481 0.001131772 -0.005808946 0.000373242 -0.003342098 -0.004203793 -0.004037955 -0.005167915 0.005328230 0.005102944 -0.003110324 -0.004647735 0.003643891 -0.005017408 0.007420019 -0.001904680 -0.004962401 0.002487014 0.003655431 0.006519523 -0.006007339 -0.004380195 0.003242476 -0.005912233 0.002929097 0.005202038 0.004746594 -0.002465351 0.005518934 -0.002927095 -0.003116171 -0.006687084 0.005043196 0.004900942 -0.003673178 0.006005642 -0.002396800 -0.004935671 -0.004436299 0.003266604 -0.006018024 0.002648494 0.003198445 0.006610872 -0.004854231 -0.005245361 0.003402711 0.005020504 -0.002148028 0.006294730 -0.005968135 0.002948065 0.004876722 -0.002731446 -0.003229477 -0.006849985 0.004517167 0.005544002 -0.003562393 -0.005436249 0.001731173 -0.006199747 0.005942648 -0.002780982 -0.005038176 0.002252743 0.003729268 0.006994009 -0.005046574 -0.005540879 0.003734455 -0.005285095 0.003224951 0.005564177 0.005216788 -0.001364864 0.006297116 0.003693153 0.006161816 -0.004241832 -0.002987552 -0.002654697 -0.007368218 0.004936291 -0.002929442 -0.004568852 -0.003422473 -0.007319476 0.001687330 -0.004830001 0.001425818 -0.005283612 -0.003410880 -0.005937171 0.003676669 0.006272807 -0.004298877 -0.001882899 0.003141084 0.002518275 0.006511146 0.012368880 0.004830994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.008434394554 -785.008453224261 -0.000018829706 -785.008453229399 -0.000000005138 -785.008453242167 -0.000000012768 -785.008453243261 -0.000000001094 -785.008453243310 -0.000000000049 -785.008453243 6 7.803886816360e+02 -4.825756849246e+03 1.756587475085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188580. IVT= 257230 IEndB= 257230 NGot= 939524096 MDV= 165429397 LenX= 165429397 LenY= 165350556 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 -9.885649 -9.885216 -9.884049 -9.884040 -9.881325 -9.881267 -9.881258 -9.881204 -9.881187 -9.881138 -9.881118 -9.880572 -9.880550 -9.880351 -9.879274 -9.878299 -9.878271 -9.877651 -9.876088 -9.876047 -0.754705 -0.723608 -0.720745 -0.703113 -0.694819 -0.673225 -0.659491 -0.639227 -0.623186 -0.603142 -0.585435 -0.560936 -0.540233 -0.521525 -0.508968 -0.507276 -0.506561 -0.504215 -0.487438 -0.463867 -0.426851 -0.422964 -0.417181 -0.406973 -0.400675 -0.393534 -0.381715 -0.372475 -0.372160 -0.365333 -0.361482 -0.360296 -0.351901 -0.346116 -0.337223 -0.328218 -0.326734 -0.325262 -0.319656 -0.314382 -0.305739 -0.301283 -0.292670 -0.288643 -0.283845 -0.282995 -0.282426 -0.277898 -0.274707 -0.273648 -0.273185 -0.271884 -0.267964 -0.267387 -0.266759 -0.262827 -0.258347 -0.251154 -0.246068 -0.241128 0.076656 0.085056 0.086184 0.089810 0.093298 0.093416 0.096515 0.099960 0.107254 0.111805 0.115097 0.116336 0.125050 0.128817 0.136496 0.140540 0.141453 0.145465 0.146452 0.151867 0.153006 0.155409 0.157593 0.161095 0.164936 0.168259 0.170797 0.172499 0.175760 0.178270 0.181375 0.182262 0.184685 0.186689 0.190309 0.193814 0.200347 0.200629 0.202671 0.205139 0.210274 0.212683 0.213948 0.218056 0.220419 0.224939 0.232763 0.234544 0.238363 0.238953 0.240510 0.245010 0.246788 0.251703 0.256146 0.260732 0.264276 0.271372 0.274690 0.281638 0.282173 0.285758 0.289718 0.297312 0.298389 0.308946 0.311981 0.312401 0.315599 0.318360 0.320920 0.324749 0.327547 0.332757 0.337231 0.347842 0.353558 0.358334 0.370643 0.370833 0.375698 0.381919 0.383084 0.387444 0.393627 0.410195 0.416807 0.421787 0.425277 0.434417 0.445301 0.450484 0.451107 0.459726 0.462567 0.475858 0.480539 0.491569 0.496517 0.499208 0.504854 0.511338 0.516679 0.522326 0.526434 0.532932 0.542715 0.548822 0.558681 0.567990 0.581827 0.589944 0.592981 0.609998 0.643357 0.665762 0.690848 0.725603 0.767888 0.828199 0.847093 0.851621 0.870739 0.892285 0.904469 0.910496 0.931141 0.946819 0.958572 0.961979 0.966440 0.983643 0.985916 0.987865 0.993551 0.996978 1.000443 1.009160 1.016063 1.021898 1.034002 1.044391 1.056801 1.069725 1.082818 1.084477 1.087229 1.088435 1.094941 1.100492 1.108913 1.119231 1.128896 1.134331 1.146099 1.151863 1.159705 1.170364 1.172839 1.183774 1.188289 1.195578 1.201373 1.216557 1.224516 1.224931 1.239879 1.253123 1.264616 1.280259 1.293170 1.330564 1.346849 1.355291 1.406762 1.452908 1.492393 1.524237 1.565285 1.602288 22.471267 22.506241 22.534826 22.570132 22.579841 22.604386 22.611686 22.629608 22.634366 22.650359 22.656663 22.668453 22.677478 22.687588 22.693545 22.699519 22.703455 22.709189 22.716735 22.731373 15.958401 15.958440 15.958937 15.958941 15.959180 15.958266 15.959347 15.957900 15.957443 15.957391 15.957814 15.957775 15.957814 15.958825 15.957279 15.957163 15.957712 15.957837 15.957737 15.957729 1.281000 1.314567 1.317033 1.334694 1.341556 1.361080 1.378995 1.395764 1.411954 1.429388 1.417273 1.449958 1.403189 1.393219 1.277712 1.159162 1.172837 1.247593 1.325565 1.267787 0.864955 0.816004 0.847296 0.850691 0.995240 0.893928 0.921594 1.014502 1.035758 1.104172 1.029919 1.045997 1.006704 1.072979 1.073853 1.100688 1.209663 1.222158 1.084260 1.160913 1.133055 1.132390 1.124968 1.197522 1.201617 1.229883 1.224037 1.347009 1.151353 1.169471 1.172475 1.167876 1.058938 1.027667 1.080940 1.125721 1.181484 1.304703 1.526897 1.442805 1.024708 0.989258 0.974588 0.985629 0.951274 0.926711 0.991041 1.047312 1.002452 1.076992 1.065864 1.093121 1.093469 1.127165 1.062570 1.121550 0.983328 1.202115 1.037118 1.139429 1.045419 1.064136 1.168335 1.180397 1.224402 1.214815 1.141180 1.151606 1.023262 1.046718 0.898529 0.861568 1.118832 1.166340 1.232476 1.233262 1.258591 1.083572 1.166705 1.200664 1.299004 1.142577 1.301843 1.231411 1.299136 1.461516 1.326508 1.372179 1.370626 1.333025 1.357507 1.538044 1.559817 1.435276 1.354003 1.411333 1.391066 1.416118 1.525681 1.243264 1.249992 1.357085 1.523734 1.439337 1.473472 1.481867 1.068129 1.100685 1.446646 1.203122 1.309019 1.301235 1.540043 1.516654 1.484278 1.684302 1.633854 1.463328 1.547701 1.647750 1.578769 1.628448 1.534947 1.581805 1.833526 1.856848 2.081187 1.832779 2.294961 2.414866 2.001326 2.293282 1.882661 2.344112 1.920931 2.014557 2.112301 2.009172 2.373857 2.565266 2.563639 2.735821 2.082030 2.367598 1.644778 2.121116 1.949034 1.897977 1.328588 2.082881 1.689114 1.782038 1.780104 1.813291 1.835548 1.973562 1.851644 1.877276 2.180950 2.108622 3.100684 3.097259 2.326513 2.896125 3.071744 2.738564 3.046877 3.082227 3.020063 3.087464 3.116937 3.073686 2.524987 2.711104 2.944340 3.010445 3.064268 3.014346 2.963929 3.025913 3.028464 2.846879 2.595145 2.612831 2.631115 2.718052 2.642937 2.837472 2.734906 2.663622 2.651277 2.630913 2.609833 2.624634 2.617958 2.589095 2.548118 2.581839 2.571442 2.569841 2.579467 2.617424 2.602348 2.640078 2.680845 2.602940 2.681208 2.781946 2.772083 2.689455 2.748498 2.775523 2.817967 2.816727 2.812064 2.808195 2.863034 2.860836 2.906993 2.967629 57.419827 57.417436 57.419188 57.416882 57.415532 57.413594 57.410454 57.407991 57.403703 57.399467 57.393803 57.386708 57.382900 57.379485 57.375607 57.371611 57.385801 57.381344 57.374253 57.381575 7.803886816360D+02 PT2982.600S Tue Aug 1 01:18:17 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.17430 0.81399 0.72294 0.56524 0.88283 0.87199 0.88028 0.04790 0.02057 0.06283 1.17429 0.81403 0.72324 0.57109 0.86458 0.88095 0.89135 0.02780 -0.00986 0.16870 1.17425 0.81415 0.72393 0.61432 0.86584 0.91081 0.90394 0.08794 0.24149 0.19658 1.17427 0.81410 0.72464 0.63053 0.90209 0.87975 0.89567 0.19266 0.14234 0.16629 1.17426 0.81422 0.72519 0.58896 0.88810 0.90528 0.88460 0.13458 0.20034 0.14256 1.17425 0.81411 0.72347 0.63514 0.89615 0.89763 0.88910 0.14795 0.15092 0.16521 1.17423 0.81412 0.72332 0.63229 0.91348 0.88439 0.88860 0.18832 0.09789 0.14723 1.17425 0.81416 0.72356 0.61026 0.89239 0.90013 0.88648 0.10680 0.15362 0.14785 1.17426 0.81415 0.72420 0.60765 0.91163 0.88075 0.88373 0.19542 0.09090 0.14333 1.17426 0.81417 0.72425 0.60655 0.89226 0.89647 0.88572 0.13136 0.13982 0.14584 1.17426 0.81418 0.72489 0.60285 0.90892 0.88093 0.88403 0.17162 0.08875 0.14347 1.17427 0.81418 0.72498 0.60259 0.88978 0.89739 0.88623 0.11934 0.14196 0.14819 1.17427 0.81419 0.72525 0.60162 0.91021 0.87856 0.88453 0.18078 0.07510 0.14468 1.17427 0.81419 0.72544 0.60130 0.88918 0.89814 0.88633 0.11583 0.14205 0.14496 1.17427 0.81421 0.72626 0.59622 0.91159 0.87625 0.88380 0.17340 0.06441 0.14236 1.17427 0.81421 0.72629 0.59594 0.88725 0.89809 0.88630 0.09901 0.13468 0.14530 1.17426 0.81426 0.72627 0.58831 0.91355 0.87377 0.88737 0.18275 0.07479 0.13643 1.17426 0.81425 0.72603 0.58809 0.88596 0.89830 0.88992 0.11472 0.13517 0.14384 1.17422 0.81433 0.72689 0.66850 0.91904 0.89880 0.90407 0.22450 0.18036 0.19096 1.17422 0.81433 0.72678 0.66907 0.91090 0.90598 0.90577 0.20501 0.19634 0.19286 0.52342 0.25460 0.52503 0.23577 0.52140 0.25922 0.52114 0.25377 0.52118 0.26284 0.52065 0.26302 0.52116 0.25700 0.52119 0.26090 0.52031 0.26684 0.51961 0.27643 0.52046 0.26221 0.52299 0.25972 0.51990 0.27039 0.52228 0.26255 0.52089 0.26703 0.51950 0.28026 0.51979 0.27714 0.51979 0.27697 0.51944 0.28647 0.51958 0.27749 0.51952 0.28036 0.51970 0.27859 0.51943 0.28699 0.51958 0.28114 0.51945 0.28082 0.51930 0.28316 0.51920 0.28748 0.51912 0.28971 0.51914 0.28948 0.51925 0.28748 0.51956 0.27977 0.51957 0.27992 0.51962 0.28176 0.51969 0.28108 0.51571 0.27283 0.51634 0.26643 0.51567 0.27239 0.51576 0.27305 0.51611 0.26687 0.51570 0.27321 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 57 58 59 60 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.042863 -0.106167 -0.533250 -0.522352 -0.458096 -0.493917 -0.463874 -0.409498 -0.426006 -0.410699 -0.393915 -0.398898 -0.389173 -0.391699 -0.362766 -0.361354 -0.371759 -0.370534 -0.701661 -0.701258 0.221977 0.239202 0.219379 0.225092 0.215979 0.216340 0.221839 0.217909 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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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.17437 0.81402 0.72175 0.58676 0.86939 0.86015 0.87068 0.04277 0.02728 0.05199 1.17437 0.81406 0.72167 0.59159 0.85432 0.86704 0.88043 0.04776 0.00496 0.15849 1.17432 0.81419 0.72240 0.63760 0.85263 0.90166 0.89376 0.09814 0.23266 0.19042 1.17433 0.81414 0.72297 0.64872 0.89471 0.86850 0.88322 0.18468 0.13993 0.15964 1.17433 0.81426 0.72378 0.61539 0.87741 0.89807 0.86795 0.14238 0.19366 0.13137 1.17429 0.81414 0.72133 0.65574 0.88372 0.89252 0.88108 0.13113 0.15224 0.16646 1.17429 0.81415 0.72151 0.64686 0.89797 0.87707 0.88211 0.16960 0.10703 0.15406 1.17430 0.81419 0.72254 0.62322 0.87726 0.89604 0.88033 0.09421 0.15728 0.14912 1.17430 0.81418 0.72245 0.62378 0.89970 0.87347 0.87873 0.16734 0.09460 0.14686 1.17431 0.81420 0.72293 0.62276 0.87783 0.89351 0.88005 0.10621 0.14938 0.14626 1.17431 0.81421 0.72331 0.61959 0.89905 0.87285 0.87878 0.15873 0.08937 0.14854 1.17431 0.81421 0.72349 0.61873 0.87789 0.89294 0.87982 0.10316 0.14824 0.14958 1.17431 0.81421 0.72388 0.61763 0.89935 0.87291 0.87870 0.16453 0.08454 0.14522 1.17431 0.81422 0.72385 0.61781 0.87827 0.89269 0.88003 0.10410 0.14300 0.14680 1.17432 0.81423 0.72486 0.61173 0.89939 0.87162 0.87799 0.15916 0.07838 0.14249 1.17432 0.81423 0.72488 0.61159 0.87755 0.89205 0.87929 0.09480 0.13963 0.14439 1.17431 0.81428 0.72450 0.60695 0.90054 0.86750 0.88037 0.16524 0.08158 0.14166 1.17431 0.81428 0.72449 0.60706 0.87557 0.89114 0.88178 0.10885 0.13636 0.14349 1.17427 0.81436 0.72501 0.68395 0.91181 0.88939 0.89718 0.22502 0.18063 0.19518 1.17427 0.81436 0.72500 0.68402 0.90262 0.89811 0.89750 0.20547 0.19914 0.19615 0.51760 0.28245 0.51910 0.25796 0.51655 0.27066 0.51617 0.26635 0.51626 0.27709 0.51583 0.27370 0.51648 0.27076 0.51661 0.26971 0.51461 0.28459 0.51385 0.29167 0.51513 0.27652 0.51613 0.27972 0.51393 0.29041 0.51551 0.28347 0.51528 0.28485 0.51373 0.29888 0.51383 0.29363 0.51389 0.29290 0.51370 0.29924 0.51389 0.29278 0.51389 0.29369 0.51385 0.29495 0.51373 0.29740 0.51371 0.29554 0.51371 0.29673 0.51371 0.29608 0.51366 0.29760 0.51354 0.29940 0.51361 0.29854 0.51358 0.29915 0.51418 0.29077 0.51423 0.29109 0.51421 0.29086 0.51422 0.29106 0.51097 0.27950 0.51144 0.27378 0.51100 0.27928 0.51097 0.27951 0.51145 0.27371 0.51097 0.27943 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 57 58 59 60 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.019160 -0.114678 -0.517789 -0.490843 -0.438606 -0.472670 -0.444680 -0.388502 -0.395422 -0.387442 -0.378729 -0.382359 -0.375287 -0.375083 -0.354185 -0.352733 -0.356940 -0.357329 -0.696788 -0.696634 0.199954 0.222932 0.212788 0.217474 0.206649 0.210465 0.212757 0.213676 0.200801 0.194482 0.208350 0.204158 0.195670 0.201019 0.199870 0.187392 0.192537 0.193206 0.187069 0.193323 0.192417 0.191206 0.188871 0.190746 0.189552 0.190208 0.188747 0.187061 0.187858 0.187267 0.195047 0.194681 0.194922 0.194716 0.209532 0.214778 0.209721 0.209523 0.214833 0.209600 0.00000 3.26037584e-02 3.64215775e-02 2.83285756e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0829 0.0926 0.0720 0.1436 -131.9165 -131.8052 -132.1336 0.9031 0.2009 0.6765 0.0353 0.1466 -0.1819 0.9031 0.2009 0.6765 -21.3099 46.2263 1.9285 7.2129 27.6187 -2.6860 -3.1981 12.8976 6.7677 6.2952 -13908.8174 -6641.1380 -548.1620 -159.1554 -40.5853 -246.2833 -10.1034 -12.1082 -7.2259 -3504.1846 -2417.8589 -1203.5265 4.2581 -46.2631 -76.1012 0 -785.0084532 9.206E-9 8.33E-6 0.0262216,0.1089943,-0.1352159,0.6714019,0.1493627,0.5029635 C01[X(C20H40)] 0.0326038 0.0364216 0.0283286 @ -0.000022236 0.000002079 0.000048863 0.000009719 -0.000006021 -0.000016287 0.000000091 -0.000005858 -0.000012086 0.000007247 0.000024465 0.000008796 0.000000464 0.000002525 0.000028518 0.000007467 -0.000014005 -0.000009645 0.000016194 0.000001902 -0.000002454 -0.000006172 -0.000005504 0.000021228 -0.000013193 -0.000007207 0.000011124 0.000009691 0.000006662 -0.000013393 -0.000003685 -0.000011810 -0.000008405 -0.000000458 0.000005045 0.000010674 0.000001183 -0.000000750 0.000003313 0.000010118 0.000000536 -0.000006607 0.000002474 -0.000000879 -0.000011679 0.000013086 -0.000004798 -0.000001272 0.000001355 0.000009686 -0.000012169 -0.000010818 0.000010923 -0.000002414 -0.000004380 -0.000013821 -0.000015178 0.000003997 -0.000002998 -0.000004952 -0.000003781 0.000000151 0.000012746 0.000006682 -0.000006164 0.000005452 -0.000001995 0.000000865 0.000025233 -0.000001555 0.000005537 0.000003208 0.000001360 -0.000009498 0.000007146 0.000000981 -0.000003474 0.000006819 -0.000003406 0.000001710 0.000004451 0.000003057 -0.000008614 0.000003918 -0.000007312 -0.000001421 0.000000688 -0.000007743 0.000003896 0.000018671 -0.000007703 0.000004518 -0.000002591 -0.000006950 0.000004472 -0.000007389 0.000006106 -0.000001772 0.000003785 0.000009677 0.000004701 0.000007116 -0.000002262 -0.000002090 0.000002606 0.000004082 -0.000001181 -0.000005122 -0.000007196 0.000007080 0.000001791 0.000000382 -0.000003786 0.000005064 0.000001545 0.000002472 0.000000719 0.000003426 0.000004710 -0.000002799 -0.000001124 -0.000002942 0.000003851 -0.000002456 -0.000006175 -0.000003510 -0.000003503 -0.000002843 -0.000005304 0.000001659 0.000000497 -0.000004510 -0.000002475 0.000004837 -0.000002634 -0.000001499 0.000002742 0.000000018 -0.000000774 -0.000000181 -0.000005809 0.000001642 0.000004860 -0.000007968 -0.000002314 -0.000001009 0.000001279 -0.000004813 -0.000003562 -0.000003316 0.000000991 -0.000003545 -0.000002830 0.000001538 -0.000006140 -0.000009677 0.000001895 0.000003681 -0.000005344 -0.000000532 0.000003056 -0.000006289 0.000003739 0.000003226 -0.000011912 0.000000805 0.000002659 -0.000012777 0.000001834 0.000007550 -0.000012950 -0.000001281 -0.000002957 -0.000008333 -0.000000063 0.000003829 -0.000007987 -0.000002807 0.000000132 -0.000001488 240.21399999999988 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000107873 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H40)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25604.inp" -scrdir="/scratch/" chk=000107873-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107873 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000405 0.000086 0.066689 0.022366 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.639582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1503.7722073155 280 640 280 80 80 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 60 60 60 1.00e+00 60 T C20H40 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 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,11,10,9,8,5,7,6,4,3,2,1/rA:60CCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s1;s2;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2133031 0.1025716 0.0715920 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= 20100 NPrTT= 97560 LenC2= 15315 LenP2D= 45040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.01D-03 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 258 258 258 258 258 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -784.412818808531 -784.603293364739 -0.190474556208 -785.005813320946 -0.402519956207 -785.005643481383 0.000169839564 -785.007864090381 -0.002220608998 -785.007926415064 -0.000062324683 -785.008373053516 -0.000446638452 -785.008373722381 -0.000000668865 -785.008373829613 -0.000000107232 -785.008373941238 -0.000000111625 -785.008373942214 -0.000000000976 -785.008373942334 -0.000000000120 -785.008373942357 -0.000000000022 -785.008373942 13 7.803888386889e+02 -4.825756966522e+03 1.756587546575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189060. IVT= 257710 IEndB= 257710 NGot= 939524096 MDV= 165428917 LenX= 165428917 LenY= 165350076 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= 39340 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 939523212 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784948644. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 1.72D+02 1.80D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.04D+01 5.90D-01. 180 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 4.24D-02 1.26D-02. 176 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 3.39D-06 9.21D-05. 56 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.53D-11 4.55D-07. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 3.17D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 775 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.554 -5.432 231.346 2.272 1.586 181.768 324.223 -0.565 323.287 0.431 0.321 316.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5247.500S Tue Aug 1 01:40:26 2017 -9.88564 -9.88520 -9.88405 -9.88403 -9.88133 -9.88127 -9.88125 -9.88119 -9.88119 -9.88113 -9.88113 -9.88056 -9.88056 -9.88035 -9.87927 -9.87830 -9.87826 -9.87766 -9.87609 -9.87604 -0.75470 -0.72361 -0.72074 -0.70312 -0.69481 -0.67323 -0.65949 -0.63923 -0.62318 -0.60315 -0.58543 -0.56094 -0.54023 -0.52153 -0.50896 -0.50728 -0.50656 -0.50422 -0.48744 -0.46387 -0.42685 -0.42297 -0.41718 -0.40698 -0.40067 -0.39353 -0.38171 -0.37247 -0.37216 -0.36533 -0.36148 -0.36030 -0.35190 -0.34611 -0.33722 -0.32822 -0.32674 -0.32526 -0.31965 -0.31438 -0.30574 -0.30128 -0.29267 -0.28864 -0.28385 -0.28299 -0.28243 -0.27790 -0.27470 -0.27365 -0.27319 -0.27188 -0.26796 -0.26739 -0.26676 -0.26283 -0.25835 -0.25115 -0.24607 -0.24113 0.07665 0.08505 0.08618 0.08980 0.09330 0.09341 0.09651 0.09996 0.10726 0.11181 0.11509 0.11634 0.12505 0.12882 0.13650 0.14054 0.14145 0.14547 0.14645 0.15187 0.15301 0.15541 0.15759 0.16109 0.16493 0.16826 0.17079 0.17249 0.17575 0.17827 0.18137 0.18226 0.18468 0.18668 0.19031 0.19381 0.20035 0.20061 0.20268 0.20513 0.21027 0.21268 0.21395 0.21805 0.22042 0.22494 0.23276 0.23454 0.23836 0.23896 0.24051 0.24501 0.24679 0.25170 0.25615 0.26073 0.26427 0.27137 0.27469 0.28164 0.28217 0.28575 0.28972 0.29731 0.29838 0.30894 0.31197 0.31238 0.31559 0.31835 0.32091 0.32475 0.32755 0.33275 0.33724 0.34784 0.35356 0.35833 0.37065 0.37083 0.37570 0.38192 0.38309 0.38744 0.39362 0.41020 0.41680 0.42178 0.42527 0.43442 0.44530 0.45047 0.45111 0.45973 0.46256 0.47586 0.48054 0.49156 0.49652 0.49920 0.50486 0.51133 0.51668 0.52233 0.52643 0.53293 0.54272 0.54882 0.55867 0.56800 0.58182 0.58994 0.59299 0.60999 0.64337 0.66577 0.69089 0.72559 0.76789 0.82823 0.84709 0.85163 0.87073 0.89228 0.90448 0.91051 0.93114 0.94683 0.95858 0.96199 0.96644 0.98365 0.98591 0.98787 0.99355 0.99699 1.00044 1.00917 1.01607 1.02190 1.03400 1.04440 1.05680 1.06973 1.08282 1.08448 1.08723 1.08843 1.09494 1.10049 1.10891 1.11923 1.12890 1.13433 1.14610 1.15186 1.15970 1.17036 1.17284 1.18377 1.18829 1.19558 1.20137 1.21656 1.22451 1.22493 1.23987 1.25313 1.26460 1.28025 1.29317 1.33056 1.34685 1.35529 1.40676 1.45291 1.49239 1.52424 1.56529 1.60228 22.47127 22.50624 22.53483 22.57013 22.57984 22.60438 22.61169 22.62960 22.63437 22.65035 22.65667 22.66845 22.67748 22.68758 22.69355 22.69951 22.70345 22.70919 22.71674 22.73138 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 57 58 59 60 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.018892 -0.114520 -0.518030 -0.490949 -0.438497 -0.472783 -0.444805 -0.388666 -0.395220 -0.387491 -0.378747 -0.382411 -0.375236 -0.375139 -0.354163 -0.352756 -0.356842 -0.357395 -0.696847 -0.696669 0.199950 0.222855 0.212819 0.217544 0.206664 0.210474 0.212756 0.213669 0.200801 0.194509 0.208348 0.204123 0.195713 0.201058 0.199830 0.187356 0.192567 0.193231 0.187062 0.193320 0.192445 0.191229 0.188855 0.190721 0.189581 0.190227 0.188737 0.187046 0.187880 0.187281 0.195014 0.194655 0.194940 0.194741 0.209537 0.214778 0.209731 0.209543 0.214856 0.209614 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 C C C C C C C C C C C C C C C C C C C C 0.181058 0.108334 -0.087667 -0.073811 -0.012072 -0.077474 -0.032334 0.008104 -0.008034 -0.001693 0.001635 0.001263 0.004341 0.004669 0.021619 0.022405 0.032827 0.032286 -0.062800 -0.062656 0.00000 -3.51608296e-02 -3.44118492e-02 2.80737902e-02 2.34553778e+02 -5.43180670e+00 2.31345589e+02 2.27224653e+00 1.58604446e+00 1.81768142e+02 -15.8931 -5.8911 -0.0004 0.0008 0.0010 5.7861 12.0023 18.2430 28.0600 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4862 15.8872 27.6398 33.8692 42.5484 46.6828 50.0328 72.2394 77.8939 91.0892 94.9496 101.2157 112.9079 125.3750 132.8970 139.7753 142.1522 155.5968 170.3297 178.1499 195.5721 226.1742 226.6685 229.5509 252.9495 310.1604 330.8777 366.6305 371.6347 433.9724 448.5052 461.6177 484.7736 531.7641 612.2026 641.9722 717.9300 719.5795 724.8408 725.7750 741.4409 752.0700 772.4778 787.4743 805.4786 837.4978 840.5201 858.6075 886.2019 886.8273 891.0529 901.0073 927.3210 938.6435 976.5496 980.7335 991.1416 996.2434 1003.9618 1015.2180 1018.1620 1024.6419 1037.9091 1043.0612 1052.0335 1064.0012 1068.7567 1076.7549 1077.6811 1080.5899 1084.2015 1095.0090 1103.2075 1115.2067 1120.9266 1141.1060 1178.6771 1183.9091 1190.6161 1191.6610 1205.4686 1212.8949 1216.9280 1227.0573 1231.9732 1243.6819 1247.9782 1257.8039 1262.4771 1266.2091 1273.4051 1279.2777 1281.7505 1282.9086 1287.4223 1289.4474 1291.3149 1293.0204 1293.5840 1296.3547 1303.7527 1307.0569 1312.0884 1326.7654 1332.0908 1343.1543 1348.3373 1350.1734 1351.6864 1355.1866 1356.4111 1359.9549 1386.3454 1387.8003 1456.8227 1459.3457 1460.4071 1460.9228 1462.6895 1464.6657 1466.3269 1467.3156 1469.4931 1471.9336 1474.9975 1475.7733 1475.9934 1476.3377 1480.0760 1482.9006 1486.3009 1488.0251 1489.1791 1491.2670 2932.9884 2948.3257 2948.5932 2948.6468 2949.0597 2951.1012 2952.1312 2952.6800 2957.1561 2957.7061 2962.4702 2963.3244 2967.1168 2968.2832 2970.8992 2970.9464 2971.8848 2982.0034 2982.2950 2983.4863 2986.8613 2988.9822 2991.7948 2994.4654 3000.9537 3004.2506 3007.7137 3014.4869 3017.2501 3028.4041 3030.5862 3034.8521 3039.5442 3041.1856 3049.8348 3067.5040 3067.6216 3069.5238 3070.0970 3070.1787 3.9812 1.5804 3.4083 2.8081 1.7134 3.1210 3.4436 2.2257 2.0479 2.0721 1.7596 2.6272 2.3337 2.7762 2.0248 2.2557 1.8561 2.5206 2.6422 3.2736 2.5166 1.8171 1.1316 1.4829 3.0105 2.9925 2.9733 2.4066 3.5616 2.8722 2.9685 2.7340 3.0546 2.4264 3.0768 2.2720 1.0658 1.0612 1.0807 1.0990 1.1352 1.1941 1.3459 1.3071 1.5532 1.5651 1.7615 1.4601 1.8751 1.8989 1.9010 1.6387 1.3345 1.8741 2.0688 1.5305 3.1272 1.6512 2.6568 1.5488 2.6793 1.9695 2.2697 2.8059 1.9712 2.4133 1.7692 2.1055 2.1931 2.2566 2.0848 1.8531 1.7135 2.2177 2.0796 2.9158 1.6478 1.7686 1.5678 1.5026 1.4533 1.3024 1.3634 1.4060 1.3191 1.2995 1.2637 1.2969 1.2860 1.3067 1.2458 1.0690 1.0485 1.1157 1.2271 1.1194 1.2730 1.1093 1.2086 1.1313 1.3235 1.2767 1.3619 1.4185 1.4141 1.5034 1.5390 1.6809 1.6289 1.6781 1.6586 1.5182 1.2171 1.2168 1.0740 1.0726 1.0732 1.0719 1.0709 1.0691 1.0789 1.0775 1.0784 1.0802 1.0791 1.0567 1.0429 1.0643 1.0799 1.0856 1.0878 1.0904 1.0954 1.0946 1.0825 1.0587 1.0589 1.0587 1.0587 1.0593 1.0594 1.0596 1.0594 1.0595 1.0603 1.0622 1.0595 1.0583 1.0366 1.0370 1.0741 1.0955 1.0959 1.0605 1.0944 1.0907 1.0824 1.0940 1.0988 1.1020 1.0676 1.1028 1.1040 1.1044 1.1043 1.1014 1.1044 1.1042 1.1002 1.1007 1.1007 1.0993 1.1043 1.0993 0.0002 0.0002 0.0015 0.0019 0.0018 0.0040 0.0051 0.0068 0.0073 0.0101 0.0093 0.0159 0.0175 0.0257 0.0211 0.0260 0.0221 0.0360 0.0452 0.0612 0.0567 0.0548 0.0343 0.0460 0.1135 0.1696 0.1918 0.1906 0.2898 0.3187 0.3518 0.3432 0.4229 0.4042 0.6794 0.5517 0.3237 0.3238 0.3345 0.3411 0.3677 0.3979 0.4732 0.4776 0.5937 0.6468 0.7332 0.6342 0.8676 0.8799 0.8893 0.7838 0.6761 0.9728 1.1624 0.8673 1.8100 0.9655 1.5778 0.9405 1.6365 1.2183 1.4406 1.7986 1.2854 1.6097 1.1906 1.4383 1.5007 1.5525 1.4439 1.3091 1.2287 1.6250 1.5395 2.2369 1.3488 1.4605 1.3095 1.2572 1.2443 1.1289 1.1896 1.2473 1.1796 1.1842 1.1596 1.2089 1.2076 1.2344 1.1902 1.0308 1.0149 1.0820 1.1983 1.0966 1.2507 1.0927 1.1916 1.1202 1.3254 1.2851 1.3814 1.4711 1.4785 1.5980 1.6485 1.8053 1.7534 1.8158 1.7979 1.6544 1.3782 1.3808 1.3430 1.3459 1.3486 1.3479 1.3500 1.3513 1.3668 1.3668 1.3720 1.3789 1.3832 1.3560 1.3386 1.3668 1.3938 1.4065 1.4159 1.4226 1.4312 1.4342 5.4867 5.4219 5.4239 5.4233 5.4250 5.4357 5.4398 5.4428 5.4583 5.4609 5.4827 5.4954 5.4957 5.4940 5.3907 5.3927 5.5896 5.7395 5.7429 5.5616 5.7526 5.7410 5.7084 5.7799 5.8300 5.8600 5.6900 5.9046 5.9214 5.9676 5.9759 5.9766 6.0117 6.0172 6.0293 6.1023 6.1028 6.1027 6.1326 6.1053 0.0003 0.0026 0.0022 0.0031 0.0008 0.0199 0.0020 0.0004 0.0082 0.0029 0.0016 0.0049 0.0041 0.0110 0.0021 0.0015 0.0006 0.0015 0.0084 0.0141 0.0118 0.0422 0.0028 0.0306 0.1060 0.0183 0.0073 0.3162 0.6959 0.0736 1.0189 0.1005 0.1019 2.1445 1.4896 3.4651 13.6319 14.2268 0.7238 0.4181 2.1327 3.2277 5.1192 0.2093 0.8502 2.5094 0.0924 2.2499 5.2793 4.7054 1.6910 3.6029 0.0904 2.6253 0.4475 0.4083 0.1762 0.2727 0.8842 3.4202 0.4382 0.4428 1.6454 1.0851 0.2242 2.6705 0.0923 0.1362 0.5017 0.0583 0.2617 3.0603 12.1260 8.8382 6.1392 1.4877 0.2954 1.6351 0.4293 3.9621 1.9843 11.2559 3.9901 1.7881 1.5715 0.2810 1.5334 0.2540 1.0189 0.3328 0.8844 0.0877 0.2763 0.1315 0.7296 0.7519 0.2004 0.8148 0.5694 0.0537 1.4159 1.2827 0.0723 1.3232 0.9022 0.7326 0.5568 1.0231 0.5954 0.4739 0.2804 3.7244 11.1813 11.3916 1.8507 0.1197 0.2087 0.1155 0.3492 1.6329 0.6426 0.8288 2.4801 1.6841 8.4655 10.0855 11.5943 3.9674 3.8892 3.9799 2.7648 33.7913 18.5618 8.2624 20.5581 0.0559 0.2603 0.0556 0.4316 0.5593 0.3713 1.4257 5.6695 12.8495 74.8096 13.3687 123.6576 135.5267 35.5924 36.6763 82.8635 0.2365 0.0438 40.2050 1.2165 18.2626 52.8997 31.5075 11.8886 5.8587 44.7716 4.8518 9.0099 1.2013 3.5624 9.5620 224.7866 189.4094 31.5203 96.5747 94.5171 63.0309 114.2005 55.3355 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.06 -0.01 -0.02 0.06 0.00 0.00 0.06 0.00 -0.02 0.06 0.01 -0.01 0.06 0.01 0.00 0.06 -0.02 0.00 0.06 0.01 -0.02 0.05 -0.02 0.01 0.05 0.01 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