Gaussian 09 GINC-KIMIK2081 CBGUSER 000014251 EM64L-G09RevD.01 20-Apr-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 218.1885999999999 1 1 AuxInfo=1/0/N:18,9,10,11,17,16,15,14,13,12,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:18.4/rA:56N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28018.inp" -scrdir="/scratch/" chk=000014251.chk nprocshared=4 mem=3GB #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 000014251 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 1 1 2 2 2 3 3 3 4 4 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 16 16 16 17 17 17 18 18 18 2 9 10 11 3 19 20 4 21 22 5 23 24 6 25 26 7 27 28 8 29 30 12 31 32 33 34 35 36 37 38 39 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 54 55 56 1.4812 1.5359 1.5359 1.5359 1.5241 1.0966 1.0966 1.5329 1.095 1.0941 1.5306 1.097 1.0971 1.5308 1.0963 1.0965 1.5317 1.0969 1.097 1.5318 1.0975 1.0975 1.5307 1.0969 1.0971 1.0948 1.0926 1.0939 1.0924 1.0948 1.0938 1.0938 1.094 1.0939 1.5311 1.0965 1.0965 1.5316 1.0972 1.097 1.5313 1.097 1.0973 1.531 1.0964 1.0965 1.5303 1.0972 1.0971 1.5208 1.0965 1.0967 1.0946 1.0945 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 9 9 10 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 5 5 23 4 4 4 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 7 7 7 12 12 31 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 39 39 40 8 8 8 13 13 42 12 12 12 14 14 44 13 13 13 15 15 46 14 14 14 16 16 48 15 15 15 17 17 50 16 16 16 18 18 52 17 17 17 54 54 55 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 9 10 11 10 11 11 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 18 52 53 52 53 53 54 55 56 55 56 56 110.9101 110.8948 110.9026 108.0061 108.0022 108.0001 110.7131 108.2035 108.3254 110.6469 110.6455 108.2145 115.8929 110.2928 111.07 106.1758 105.8865 107.0247 113.4527 109.0962 108.5963 109.4395 109.2851 106.7507 111.09 109.7111 109.5895 109.7845 109.3711 107.2117 113.4999 109.3528 109.3239 108.9764 108.7152 106.7507 115.9041 108.7096 108.4091 108.4983 108.6196 106.2856 113.4901 108.8972 108.8155 109.4725 109.197 106.7469 108.0537 109.9142 108.3962 108.7964 110.152 111.4671 110.0185 108.0407 108.4333 108.6534 111.533 110.0998 108.058 108.0635 108.8381 110.6231 110.5957 110.5732 111.1419 109.5201 109.6863 109.6479 109.547 107.2136 113.4192 109.0782 109.4074 108.9133 109.0495 106.7572 113.4158 108.9496 109.0165 109.4258 109.0623 106.7554 111.1445 109.5001 109.6827 109.6027 109.6067 107.2201 113.3391 109.2125 109.3163 108.9251 109.0829 106.7534 113.555 109.3003 109.3204 108.8731 108.7435 106.8289 110.8789 110.8694 110.3579 108.2887 108.1722 108.1763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 15 15 15 50 50 50 51 51 51 16 16 16 52 52 52 53 53 53 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 19 20 3 19 20 3 19 20 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 12 31 32 12 31 32 12 31 32 13 42 43 13 42 43 13 42 43 14 44 45 14 44 45 14 44 45 15 46 47 15 46 47 15 46 47 16 48 49 16 48 49 16 48 49 17 50 51 17 50 51 17 50 51 18 52 53 18 52 53 18 52 53 54 55 56 54 55 56 54 55 56 -59.7072 178.8811 61.7814 60.2969 -61.1148 -178.2145 -179.7115 58.8768 -58.2229 -170.1176 71.293 -50.759 68.1707 -50.4186 -172.4707 -48.3988 -166.9881 70.9598 -72.3655 169.1661 49.8564 49.3557 -69.1128 171.5775 165.9265 47.4581 -71.8516 -59.9296 59.8067 179.9266 178.347 -61.9167 58.2032 61.7735 -178.4902 -58.3703 -177.8396 61.5193 -56.9693 -57.8801 -178.5212 62.9902 62.049 -58.5921 -177.0807 -177.7229 59.994 -56.0002 -54.8883 -177.1713 66.8345 58.6594 -63.6236 -179.6178 176.3107 -62.1194 55.3407 -61.5969 59.973 177.4332 54.9732 176.5431 -65.9967 -178.5526 59.5404 -57.0025 59.9205 -61.9865 -178.5294 -57.4542 -179.3612 64.0959 179.019 56.5481 -58.5873 -58.8648 178.6643 63.529 57.1294 -65.3415 179.5231 177.4173 -60.3771 55.6242 -60.0002 62.2053 178.2067 55.135 177.3405 -66.6581 -179.6413 59.0546 -58.3526 58.4729 -62.8312 179.7617 -58.0612 -179.3653 63.2276 -178.9496 -57.3777 59.0647 -57.7203 63.8515 -179.7061 59.6801 -178.748 -62.3056 176.9789 -60.8876 55.263 55.3148 177.4483 -66.4011 -60.8362 61.2972 177.4479 179.5224 58.2866 -59.1147 57.6541 -63.5817 179.017 -58.7874 179.9768 62.5756 -178.7522 -57.1223 59.3402 -57.5766 64.0534 -179.4841 59.8403 -178.5297 -62.0673 178.9403 -59.2862 57.3189 57.1496 178.923 -64.4718 -59.0219 62.7515 179.3567 -60.2023 60.1201 179.9584 177.7867 -61.8909 57.9474 61.7403 -177.9373 -58.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 326 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 82302 LenC2= 11489 LenP2D= 35180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.04D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 326 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00235 0.00288 0.00330 0.00334 0.00347 0.00350 0.00353 0.00355 0.00357 0.00358 0.00363 0.00372 0.00392 0.00453 0.00490 0.00562 0.03447 0.03450 0.03452 0.03455 0.03461 0.03462 0.03472 0.03482 0.03522 0.03543 0.03548 0.03752 0.03879 0.04611 0.04703 0.04802 0.04804 0.04805 0.04807 0.04809 0.04811 0.04814 0.04828 0.04841 0.04855 0.04871 0.04984 0.05096 0.05264 0.05541 0.05603 0.05703 0.05757 0.05769 0.05784 0.05808 0.05819 0.07904 0.08189 0.08343 0.08367 0.08398 0.08406 0.08430 0.08439 0.08441 0.08446 0.08452 0.08454 0.08464 0.11870 0.12160 0.12212 0.12249 0.12263 0.12264 0.12281 0.12286 0.12290 0.12291 0.12293 0.12325 0.12609 0.14514 0.14672 0.15740 0.15938 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16154 0.16157 0.16511 0.19096 0.19753 0.21883 0.21903 0.21906 0.21909 0.21909 0.21909 0.21910 0.21912 0.21944 0.22374 0.24308 0.26458 0.28964 0.28999 0.29186 0.29258 0.29277 0.29314 0.29315 0.29329 0.29346 0.29369 0.29388 0.29450 0.29905 0.30227 0.30757 0.33312 0.33936 0.33962 0.33985 0.33993 0.33995 0.34002 0.34004 0.34012 0.34013 0.34014 0.34018 0.34023 0.34026 0.34036 0.34049 0.34062 0.34069 0.34074 0.34076 0.34077 0.34080 0.34101 0.34127 0.34225 0.34265 0.34271 0.34285 0.34297 0.34319 0.34349 0.34357 0.34362 0.34372 0.34378 0.34392 0.34590 0.34985 0.35609 RFO step: Lambda=-3.12501673D-08. 1 2 3 0.00229429 0.00000194 0.00000000 0.00000089 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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 2.94745 2.88467 2.88528 2.88955 2.90077 2.08826 2.08841 2.93627 2.09050 2.09080 2.92191 2.09582 2.09608 2.92091 2.09690 2.09671 2.92076 2.09719 2.09727 2.92055 2.09748 2.09756 2.92025 2.09773 2.09767 2.08049 2.07595 2.08004 2.07625 2.08054 2.08000 2.07997 2.07984 2.08029 2.92034 2.09784 2.09789 2.92034 2.09795 2.09790 2.92054 2.09801 2.09796 2.92035 2.09809 2.09814 2.92158 2.09814 2.09810 2.91766 2.09621 2.09615 2.09085 2.09082 2.08882 1.93165 1.93055 1.88498 1.91203 1.90257 1.90143 2.02886 1.84102 1.84131 1.92922 1.92710 1.88913 1.91347 1.94026 1.94429 1.89187 1.89035 1.88204 1.96070 1.91275 1.91455 1.90573 1.90496 1.86252 1.96666 1.91170 1.91099 1.90596 1.90623 1.85919 1.97265 1.90963 1.91018 1.90553 1.90562 1.85662 1.97365 1.90935 1.90941 1.90604 1.90581 1.85586 1.97606 1.90861 1.90829 1.90615 1.90590 1.85490 1.90028 1.91011 1.90369 1.91466 1.91777 1.91718 1.91196 1.90078 1.90331 1.91330 1.91712 1.91722 1.90459 1.90394 1.90765 1.91508 1.91625 1.91619 1.97637 1.90834 1.90838 1.90620 1.90606 1.85454 1.97722 1.90799 1.90791 1.90633 1.90617 1.85418 1.97755 1.90783 1.90779 1.90634 1.90628 1.85397 1.97790 1.90756 1.90759 1.90635 1.90648 1.85387 1.97775 1.90881 1.90871 1.90542 1.90527 1.85377 1.97121 1.90498 1.90524 1.91230 1.91207 1.85435 1.93723 1.93716 1.94668 1.87802 1.88094 1.88100 -1.03371 3.10536 1.10789 1.08874 -1.05538 -3.05285 -3.11510 1.02397 -0.97350 -3.06129 1.12920 -0.96864 1.08858 -1.00412 -3.10196 -0.99055 -3.08324 1.10210 -1.13028 3.06045 0.96838 1.00369 -1.08876 3.10236 3.08353 0.99107 -1.10099 -1.03929 1.05282 -3.13506 -3.13902 -1.04690 1.04840 1.05845 -3.13262 -1.03732 -3.11453 1.07718 -1.02240 -1.01721 -3.10869 1.07492 1.07262 -1.01885 -3.11843 -3.12008 1.04137 -0.99805 -0.99926 -3.12099 1.12277 1.03830 -1.08343 -3.12286 -3.12663 -1.00133 1.03141 -1.00089 1.12441 -3.12603 1.02906 -3.12882 -1.09608 -3.13470 1.02116 -1.00686 1.01994 -1.10739 -3.13540 -1.00686 -3.13419 1.12098 -3.13483 1.01989 -1.00661 -1.00519 -3.13366 1.12302 1.01796 -1.11051 -3.13701 -3.13885 -1.00914 1.01517 -1.00853 1.12118 -3.13769 1.01410 -3.13937 -1.11506 -3.13887 1.01454 -1.00923 1.01323 -1.11655 -3.14032 -1.00837 -3.13815 1.12126 3.14158 -1.01132 1.01156 -1.01063 1.11965 -3.14065 1.01065 3.14093 -1.11937 -3.14048 -1.01007 1.01241 1.01150 -3.14127 -1.11879 -1.00948 1.12093 -3.13978 3.14114 1.01068 -1.01140 1.00990 -1.12056 3.14054 -1.01090 -3.14136 1.11974 3.13981 -1.01330 1.01000 -1.01224 1.11784 3.14113 1.00855 3.13862 -1.12126 3.14068 -1.01082 1.00910 1.00871 3.14040 -1.12286 -1.01078 1.12091 3.14082 -1.04577 1.04193 3.13968 3.10984 -1.08565 1.01211 1.08197 -3.11352 -1.01576 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00004 0.00003 -0.00004 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00002 -0.00007 0.00002 0.00001 0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00028 0.00025 0.00021 0.00034 0.00031 0.00027 0.00033 0.00030 0.00026 0.00059 0.00063 0.00058 0.00056 0.00061 0.00056 0.00049 0.00054 0.00049 -0.00019 -0.00017 -0.00013 -0.00017 -0.00015 -0.00012 -0.00012 -0.00010 -0.00006 0.00023 0.00021 0.00021 0.00029 0.00027 0.00027 0.00020 0.00018 0.00018 -0.00007 -0.00011 -0.00004 -0.00009 -0.00013 -0.00006 0.00005 0.00001 0.00009 0.00010 0.00009 0.00012 0.00013 0.00012 0.00015 0.00009 0.00008 0.00011 -0.00019 -0.00026 -0.00020 -0.00020 -0.00026 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0.00007 -0.00001 0.00011 -0.00005 0.00006 0.00001 -0.00002 -0.00011 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00016 0.00003 0.00004 0.00000 0.00005 0.00006 0.00013 -0.00006 -0.00009 0.00001 0.00000 -0.00001 -0.00011 -0.00002 0.00011 0.00003 0.00004 -0.00005 0.00008 -0.00002 0.00003 -0.00011 0.00002 0.00000 -0.00010 0.00000 -0.00006 0.00004 0.00004 0.00008 -0.00004 -0.00006 -0.00007 0.00002 0.00013 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00001 0.00000 -0.00016 0.00000 0.00004 -0.00001 0.00006 0.00007 0.00009 -0.00005 -0.00005 -0.00005 0.00002 0.00004 -0.00006 0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00002 0.00006 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00005 -0.00002 0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00001 -0.00002 0.00152 0.00136 0.00145 0.00151 0.00136 0.00145 0.00154 0.00139 0.00148 0.00119 0.00119 0.00114 0.00121 0.00122 0.00116 0.00114 0.00115 0.00109 0.00085 0.00089 0.00094 0.00080 0.00084 0.00089 0.00085 0.00089 0.00094 0.00147 0.00144 0.00146 0.00154 0.00151 0.00153 0.00148 0.00144 0.00146 -0.00001 -0.00006 0.00008 0.00002 -0.00004 0.00010 0.00018 0.00012 0.00026 0.00010 0.00008 0.00010 0.00011 0.00009 0.00011 -0.00003 -0.00004 -0.00002 -0.00091 -0.00101 -0.00090 -0.00090 -0.00099 -0.00088 -0.00093 -0.00102 -0.00091 0.00041 0.00035 0.00044 0.00049 0.00043 0.00052 0.00039 0.00033 0.00042 -0.00038 -0.00033 -0.00032 -0.00035 -0.00031 -0.00030 -0.00035 -0.00031 -0.00030 -0.00021 -0.00031 -0.00031 -0.00029 -0.00039 -0.00038 -0.00031 -0.00041 -0.00040 -0.00024 -0.00012 -0.00024 -0.00019 -0.00007 -0.00018 -0.00014 -0.00002 -0.00014 0.00059 0.00055 0.00054 0.00048 0.00044 0.00043 0.00060 0.00056 0.00054 -0.00070 -0.00071 -0.00064 -0.00066 -0.00067 -0.00060 -0.00069 -0.00070 -0.00063 0.00024 0.00023 0.00016 0.00022 0.00021 0.00014 0.00017 0.00017 0.00010 0.00020 0.00022 0.00025 0.00022 0.00024 0.00026 0.00029 0.00031 0.00033 -0.00012 -0.00015 -0.00013 -0.00013 -0.00016 -0.00013 -0.00019 -0.00022 -0.00019 0.00008 0.00013 0.00010 0.00007 0.00012 0.00009 0.00009 0.00014 0.00012 2.94770 2.88471 2.88532 2.88967 2.90066 2.08828 2.08843 2.93629 2.09056 2.09087 2.92192 2.09585 2.09610 2.92101 2.09690 2.09672 2.92074 2.09724 2.09730 2.92054 2.09751 2.09762 2.92032 2.09775 2.09771 2.08052 2.07597 2.08004 2.07625 2.08057 2.08001 2.07998 2.07985 2.08028 2.92042 2.09783 2.09790 2.92038 2.09798 2.09793 2.92062 2.09803 2.09798 2.92042 2.09810 2.09814 2.92159 2.09816 2.09812 2.91771 2.09624 2.09618 2.09087 2.09084 2.08887 1.93160 1.93055 1.88496 1.91206 1.90259 1.90146 2.02879 1.84097 1.84117 1.92941 1.92717 1.88912 1.91358 1.94021 1.94435 1.89188 1.89033 1.88193 1.96070 1.91276 1.91456 1.90574 1.90496 1.86249 1.96650 1.91172 1.91103 1.90596 1.90628 1.85925 1.97278 1.90958 1.91009 1.90554 1.90562 1.85662 1.97354 1.90933 1.90952 1.90608 1.90585 1.85581 1.97615 1.90859 1.90832 1.90604 1.90592 1.85491 1.90018 1.91011 1.90363 1.91470 1.91781 1.91726 1.91193 1.90072 1.90324 1.91332 1.91725 1.91724 1.90461 1.90396 1.90766 1.91504 1.91624 1.91619 1.97621 1.90834 1.90842 1.90619 1.90612 1.85462 1.97731 1.90794 1.90786 1.90628 1.90620 1.85422 1.97749 1.90789 1.90778 1.90633 1.90628 1.85402 1.97786 1.90759 1.90755 1.90636 1.90645 1.85393 1.97773 1.90881 1.90867 1.90545 1.90527 1.85381 1.97125 1.90500 1.90524 1.91225 1.91205 1.85436 1.93725 1.93720 1.94664 1.87802 1.88093 1.88098 -1.03219 3.10672 1.10935 1.09025 -1.05402 -3.05139 -3.11356 1.02536 -0.97202 -3.06011 1.13039 -0.96750 1.08978 -1.00290 -3.10080 -0.98941 -3.08209 1.10320 -1.12943 3.06134 0.96933 1.00449 -1.08792 3.10325 3.08438 0.99197 -1.10005 -1.03782 1.05426 -3.13360 -3.13748 -1.04540 1.04993 1.05992 -3.13118 -1.03586 -3.11454 1.07712 -1.02232 -1.01720 -3.10872 1.07502 1.07280 -1.01873 -3.11817 -3.11998 1.04145 -0.99795 -0.99915 -3.12090 1.12288 1.03827 -1.08348 -3.12288 -3.12755 -1.00234 1.03052 -1.00179 1.12342 -3.12691 1.02814 -3.12984 -1.09698 -3.13428 1.02151 -1.00641 1.02043 -1.10696 -3.13488 -1.00647 -3.13387 1.12140 -3.13521 1.01956 -1.00693 -1.00555 -3.13397 1.12273 1.01760 -1.11082 -3.13731 -3.13906 -1.00945 1.01487 -1.00882 1.12080 -3.13808 1.01379 -3.13978 -1.11547 -3.13911 1.01441 -1.00947 1.01304 -1.11662 -3.14051 -1.00851 -3.13817 1.12113 -3.14101 -1.01077 1.01210 -1.01015 1.12010 -3.14022 1.01125 3.14149 -1.11883 -3.14117 -1.01078 1.01177 1.01085 3.14124 -1.11939 -1.01017 1.12022 -3.14041 3.14138 1.01091 -1.01124 1.01012 -1.12035 3.14068 -1.01073 -3.14119 1.11983 3.14001 -1.01308 1.01024 -1.01202 1.11807 3.14139 1.00884 3.13893 -1.12093 3.14055 -1.01097 1.00897 1.00858 3.14024 -1.12300 -1.01097 1.12069 3.14064 -1.04569 1.04205 3.13978 3.10991 -1.08553 1.01220 1.08206 -3.11338 -1.01565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.009187 0.002295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324497e-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 1 1 1 1 2 2 2 3 3 3 4 4 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 16 16 16 17 17 17 18 18 18 2 9 10 11 3 19 20 4 21 22 5 23 24 6 25 26 7 27 28 8 29 30 12 31 32 33 34 35 36 37 38 39 40 41 13 42 43 14 44 45 15 46 47 16 48 49 17 50 51 18 52 53 54 55 56 1.5597 1.5265 1.5268 1.5291 1.535 1.1051 1.1051 1.5538 1.1062 1.1064 1.5462 1.1091 1.1092 1.5457 1.1096 1.1095 1.5456 1.1098 1.1098 1.5455 1.1099 1.11 1.5453 1.1101 1.11 1.1009 1.0985 1.1007 1.0987 1.101 1.1007 1.1007 1.1006 1.1008 1.5454 1.1101 1.1102 1.5454 1.1102 1.1102 1.5455 1.1102 1.1102 1.5454 1.1103 1.1103 1.546 1.1103 1.1103 1.544 1.1093 1.1092 1.1064 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 9 9 10 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 5 5 23 4 4 4 6 6 25 5 5 5 7 7 27 6 6 6 8 8 29 7 7 7 12 12 31 1 1 1 33 33 34 1 1 1 36 36 37 1 1 1 39 39 40 8 8 8 13 13 42 12 12 12 14 14 44 13 13 13 15 15 46 14 14 14 16 16 48 15 15 15 17 17 50 16 16 16 18 18 52 17 17 17 54 54 55 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 9 10 11 10 11 11 3 19 20 19 20 20 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 13 42 43 42 43 43 14 44 45 44 45 45 15 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 18 52 53 52 53 53 54 55 56 55 56 56 110.6757 110.6124 108.0013 109.5512 109.0094 108.9437 116.2453 105.4829 105.4995 110.5363 110.4146 108.2392 109.6339 111.1687 111.3998 108.3964 108.3091 107.8331 112.3397 109.5926 109.6957 109.1902 109.1464 106.7145 112.6813 109.5321 109.4918 109.2037 109.2188 106.5237 113.0246 109.4138 109.4452 109.1789 109.1839 106.3766 113.0818 109.3978 109.4014 109.2082 109.1951 106.3328 113.2201 109.3554 109.3371 109.2144 109.2001 106.2782 108.8781 109.4412 109.0734 109.7017 109.8799 109.8462 109.5475 108.9066 109.0519 109.6241 109.8431 109.8485 109.125 109.0879 109.3001 109.7262 109.7931 109.7898 113.2374 109.3396 109.3421 109.217 109.2092 106.2574 113.2865 109.3195 109.3152 109.2247 109.2156 106.2368 113.305 109.3108 109.3085 109.2255 109.2218 106.2249 113.3253 109.2953 109.2966 109.2256 109.233 106.2189 113.3168 109.3667 109.3609 109.1726 109.1642 106.2135 112.9422 109.1476 109.1623 109.567 109.5537 106.2462 110.9951 110.991 111.5367 107.6026 107.77 107.7732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 14 48 48 48 49 49 49 15 15 15 50 50 50 51 51 51 16 16 16 52 52 52 53 53 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 3 19 20 3 19 20 3 19 20 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 21 22 4 21 22 4 21 22 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 12 31 32 12 31 32 12 31 32 13 42 43 13 42 43 13 42 43 14 44 45 14 44 45 14 44 45 15 46 47 15 46 47 15 46 47 16 48 49 16 48 49 16 48 49 17 50 51 17 50 51 17 50 51 18 52 53 18 52 53 18 52 53 54 55 56 54 55 56 54 55 -59.2271 177.9241 63.4775 62.3801 -60.4687 -174.9153 -178.4819 58.6692 -55.7773 -175.3991 64.6983 -55.499 62.3708 -57.5317 -177.729 -56.7543 -176.6568 63.1459 -64.7604 175.3507 55.4844 57.5074 -62.3815 177.7522 176.673 56.7841 -63.0822 -59.547 60.3224 -179.6256 -179.8526 -59.9832 60.0689 60.6445 -179.4861 -59.434 -178.4495 61.7179 -58.579 -58.282 -178.1146 61.5885 61.4568 -58.3758 -178.6727 -178.7672 59.6663 -57.1841 -57.2532 -178.8197 64.3299 59.4904 -62.0762 -178.9265 -179.1429 -57.3719 59.0956 -57.3469 64.4241 -179.1084 58.9609 -179.2681 -62.8006 -179.6048 58.508 -57.6886 58.4385 -63.4487 -179.6453 -57.6888 -179.5761 64.2274 -179.6125 58.4355 -57.6746 -57.5934 -179.5454 64.3445 58.3247 -63.6274 -179.7374 -179.8429 -57.8192 58.1652 -57.7845 64.2391 -179.7765 58.1036 -179.8727 -63.8883 -179.844 58.1286 -57.8248 58.0536 -63.9738 -179.9272 -57.7755 -179.8029 64.2437 -180.0005 -57.9443 57.9581 -57.9047 64.1515 -179.9461 57.9061 179.9622 -64.1353 -179.9361 -57.8726 58.0069 57.9549 180.0184 -64.1022 -57.8391 64.2244 -179.8962 179.9742 57.9079 -57.9491 57.8631 -64.2032 179.9398 -57.9204 -179.9867 64.1563 179.8978 -58.0579 57.8686 -57.9971 64.0472 179.9737 57.7856 179.8299 -64.2436 179.9475 -57.9157 57.8172 57.795 179.9318 -64.3353 -57.9137 64.2231 179.956 -59.9181 59.698 179.8906 178.1807 -62.2032 57.9894 61.9923 -178.3916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 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0.13860 0.34227 0.35355 -0.02848 -0.47873 -0.34280 0.13174 0.74228 0.84717 0.06331 -0.11778 -0.38178 0.06814 -0.12072 0.34927 -0.09452 -0.06451 -0.04819 0.09013 -0.03777 0.10156 -0.28367 0.55416 -0.21296 0.17865 0.20561 0.89154 -0.42891 -0.06531 0.10314 0.85043 -0.82522 -0.15049 -0.12931 -0.00899 -0.42146 -0.10296 0.01477 0.02876 -0.20703 -0.00967 -0.00566 0.18211 -0.46739 -0.48111 0.27611 0.00291 0.00766 -0.65418 0.23662 0.38870 0.29121 -0.35300 -0.67596 -0.35841 0.00428 0.03064 0.51160 -0.30828 -0.11573 0.29084 0.16280 0.06113 -0.20258 -0.10805 0.30750 0.11653 -0.41941 -0.37121 -0.00652 0.46465 0.65111 0.43424 0.48308 0.04739 -0.45123 0.23074 -0.26519 -0.18963 -0.16853 0.00433 -0.35607 -0.13997 -0.45514 0.40326 0.50895 0.04290 0.11163 -0.82081 -0.09244 -0.04727 -0.25838 0.48650 0.15117 -0.02632 -0.17472 -0.19109 0.40641 -0.00117 0.00608 0.26716 0.23606 -0.06359 0.23520 0.10106 -0.04423 -0.02893 0.01030 1.79261 0.90087 0.08196 0.37812 0.10637 0.10302 -0.20731 -0.17234 -0.48607 0.44827 -0.24855 -0.39376 -0.59529 -1.24300 -0.43198 -0.74389 0.04996 -0.20441 -0.07171 -0.08840 0.00931 -0.10617 -0.07028 -0.08349 0.07154 -0.00766 -0.01213 -0.00156 0.00004 0.03580 0.04386 0.03440 0.02806 -0.02609 -0.02799 0.02938 0.03833 0.05170 0.06209 -0.05672 0.04970 -0.01136 -0.00079 1 N 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 H 1S 2S 20 H 1S 2S 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 1 32.5204 0.7321 -0.2130 32.5293 136.5744 -111.3904 -108.2232 6.8067 -1.7804 -0.2845 164.2541 -83.7107 -80.5434 6.8067 -1.7804 -0.2845 1963.8586 0.2955 -0.4858 64.5236 34.7763 -14.9587 55.3905 0.5769 -0.4730 0.7508 -11573.3133 -498.0128 -345.8858 458.9945 -107.1615 31.0248 -5.1244 -7.7746 1.0232 -4264.4723 -4159.5569 -125.9129 -8.8756 -2.7202 8.6627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1885999999999 AuxInfo=1/0/N:18,9,10,11,17,16,15,14,13,12,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:18.4/rA:56N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6076919 0.0498191 0.0496224 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= 226 228 230 231 231 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F 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= 17020 NPrTT= 82302 LenC2= 11375 LenP2D= 34811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.07D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 223 223 224 226 227 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -723.557628096550 -723.318765070537 0.238863026012 -723.961780645310 -0.643015574772 -724.064582730989 -0.102802085680 -724.082321087631 -0.017738356642 -724.084512669033 -0.002191581402 -724.084743222675 -0.000230553642 -724.084747455632 -0.000004232956 -724.084802215856 -0.000054760225 -724.084803205797 -0.000000989941 -724.084803156489 0.000000049308 -724.084803316125 -0.000000159636 -724.084803320922 -0.000000004796 -724.084803320998 -0.000000000077 -724.084803321030 -0.000000000032 -724.084803321 15 7.208733874059e+02 -4.160843610950e+03 1.466402612995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218342 IEndB= 218342 NGot= 402653184 MDV= 402517275 LenX= 402517275 LenY= 402451298 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. 1.27944982e+01 2.88021809e-01 -8.38153996e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029622219 0.022948901 0.000593189 -0.024502588 -0.009527732 0.001345701 -0.011693342 0.004577893 0.000023777 0.006986381 -0.008062252 -0.001318330 0.001383563 -0.003699063 -0.000756265 -0.005588690 -0.000415302 -0.000281419 0.000891798 0.004885973 0.000887465 0.007210655 0.000360243 0.001210252 0.004935934 -0.002099840 0.003600646 0.005312356 -0.001337281 -0.003991764 -0.008780058 0.001604509 0.000248949 0.000759253 -0.006459600 -0.000511131 -0.002504097 0.004346118 -0.000604180 0.003191223 -0.004498212 -0.000888911 0.000618081 0.007196198 0.001436276 -0.002916090 -0.004596299 -0.000165599 0.002352464 -0.001361877 -0.000119819 -0.002769650 0.000797814 -0.000098865 0.001085450 -0.003858329 0.003876192 0.000628452 -0.003191717 -0.004322246 0.000344183 0.004614435 -0.005707228 0.001984268 0.004479730 0.006171260 -0.001427817 -0.005568389 0.005613451 -0.002409843 -0.005569424 -0.005721430 -0.000426350 0.005354592 0.006386189 -0.000209308 0.005879939 -0.006020496 0.000188796 -0.005861136 0.005795801 0.000822780 -0.005501749 -0.006270426 0.000300081 0.006193207 -0.005958480 -0.000465799 0.005632504 0.006481866 -0.001256988 -0.005134985 -0.006472182 -0.001143939 -0.006170460 0.005595401 0.003795981 0.001552728 -0.001057999 -0.003031078 0.000898759 -0.001250463 -0.001396702 -0.000648109 -0.004258552 -0.003041352 0.000570494 0.001437029 0.003907223 0.001192051 0.000957649 -0.001293139 -0.001181936 0.004218986 0.001564451 -0.003734323 0.002685273 0.001308898 -0.003242624 -0.003159776 0.003640673 0.001193405 -0.000035627 -0.000228407 0.006035319 -0.005601538 0.000254288 0.005150616 0.006437121 0.000232001 -0.005140477 -0.006404569 0.000311143 -0.005837296 0.005591899 -0.000941802 0.004875073 0.006511996 -0.000022886 0.006078845 -0.005424908 -0.000657951 -0.006303335 0.005386893 0.000125541 -0.004880210 -0.006563149 0.000290639 0.004915153 0.006603080 0.000522506 0.006114350 -0.005473615 0.000871855 -0.005355056 -0.006364825 0.000903114 -0.006481778 0.004984734 -0.001245703 0.004478582 0.005964590 -0.001168755 0.005798325 -0.004909810 -0.007223916 -0.002006964 -0.000332064 0.029622219 0.005392938 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -724.097397882619 -724.097407611310 -0.000009728690 -724.097407561832 0.000000049478 -724.097407650702 -0.000000088871 -724.097407652530 -0.000000001828 -724.097407652772 -0.000000000242 -724.097407652764 0.000000000008 -724.097407653 7 7.199142800362e+02 -4.128669731334e+03 1.450998580714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218342 IEndB= 218342 NGot= 402653184 MDV= 402517275 LenX= 402517275 LenY= 402451298 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 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 -14.289875 -10.106735 -10.105850 -10.104289 -10.104150 -10.044078 -10.014401 -9.988886 -9.970420 -9.957009 -9.946495 -9.938421 -9.931948 -9.926828 -9.922557 -9.919140 -9.919057 -9.908685 -1.088593 -0.874406 -0.840275 -0.839776 -0.816769 -0.786172 -0.767480 -0.751478 -0.732725 -0.713389 -0.693004 -0.667934 -0.644652 -0.631718 -0.627035 -0.618234 -0.608367 -0.588164 -0.575559 -0.568274 -0.552822 -0.552023 -0.543247 -0.539416 -0.521861 -0.519460 -0.518777 -0.516997 -0.511084 -0.498363 -0.483997 -0.467743 -0.466302 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0.341922 0.358819 0.374687 0.376799 0.383449 0.413326 0.415890 0.418248 0.419996 0.448308 0.449352 0.458990 0.463900 0.470498 0.481162 0.489257 0.491031 0.509681 0.518311 0.551187 0.566362 0.609365 0.645763 0.672227 0.709646 0.734749 0.757799 0.764954 0.784661 0.796906 0.812261 0.837507 0.845321 0.859053 0.863731 0.876709 0.884341 0.891527 0.897453 0.912771 0.913031 0.918902 0.923376 0.942845 0.943777 0.954634 0.967954 0.968538 0.977567 0.978262 0.993338 0.994970 1.019601 1.035199 1.049836 1.050119 1.055548 1.062135 1.067296 1.074738 1.088316 1.090794 1.091996 1.099615 1.120029 1.129376 1.131037 1.132626 1.142609 1.148606 1.166762 1.178281 1.199613 1.243089 1.293364 1.299021 1.359149 1.408867 1.449075 1.515815 22.317299 22.390822 22.407751 22.410766 22.439776 22.466803 22.495053 22.519066 22.538861 22.555862 22.573371 22.591147 22.607392 22.621968 22.635444 22.645664 22.652530 31.286011 22.050237 15.957503 15.955944 15.955998 15.956047 15.957026 15.957962 15.957961 15.957992 15.958042 15.958053 15.958072 15.958086 15.958114 15.958144 15.959276 15.957933 15.957691 1.789222 1.382422 1.424988 1.429638 1.367185 1.358705 1.354931 1.376040 1.413257 1.431524 1.401496 1.371233 1.275287 1.193390 1.340464 1.258671 1.350967 1.327774 0.924656 1.282167 1.234694 1.069515 1.221872 1.060111 1.233657 1.202327 1.121495 1.225940 0.963782 1.278618 0.912954 1.202816 0.915686 0.912895 1.194486 0.949442 1.174925 0.982298 1.151340 1.106974 1.011593 1.274846 1.225363 1.035470 1.169504 1.051276 1.227605 1.057683 1.404433 1.054672 1.182387 1.045873 1.174432 1.019720 1.522362 1.617161 1.619048 1.664143 1.691042 1.733917 1.115494 0.956624 1.197778 1.040226 1.154567 1.104732 1.164185 1.153306 1.065349 1.141864 1.224467 1.253464 1.046349 1.191034 1.132693 1.025603 1.349440 1.035683 1.043897 1.445100 1.132090 1.232072 1.371476 1.313374 1.251198 1.302633 1.179776 1.253523 1.227833 1.290089 1.215976 0.979067 1.213797 1.287282 1.284699 1.260310 1.402975 1.312711 1.208438 1.295804 1.081886 1.249688 1.009444 1.122119 1.523780 1.344757 1.159864 1.642953 1.348660 1.388044 1.934906 1.338225 1.496753 1.457892 1.432768 1.087350 1.434819 1.537521 1.005460 1.594843 1.489796 1.563800 1.150899 1.898109 1.222306 1.142608 1.384540 1.146617 1.398480 1.212718 1.673793 1.494577 1.402748 1.466895 1.700485 1.612974 2.074302 1.490355 1.777750 1.605910 1.624310 2.363688 1.540359 2.342622 2.339579 2.217108 2.399440 1.692640 2.027964 2.261260 2.524508 1.193889 2.728355 2.594718 2.441033 1.124904 2.267783 1.116490 2.157564 1.768599 2.136803 2.192316 2.561546 2.058136 2.490325 3.020267 3.016430 3.109360 2.994187 2.222888 3.086037 2.987654 3.065238 2.461712 2.818397 3.129313 3.115793 2.668111 2.883322 3.072255 3.090565 2.420223 2.882909 3.102351 3.106617 2.440094 2.658253 2.614083 3.080231 3.088463 2.536949 2.641374 2.536927 2.670325 2.567462 2.626775 2.578954 2.651583 2.641123 2.568956 2.558801 2.564036 2.559224 2.579059 2.572169 2.571978 2.557362 2.579171 2.674767 2.604518 2.625589 2.824600 2.776120 2.909745 2.882170 2.930129 3.043575 3.451013 2.991805 2.838155 57.386672 57.409440 57.398125 57.397842 57.413596 57.413271 57.412657 57.409368 57.403394 57.398858 57.397599 57.393982 57.388367 57.382082 57.376875 57.375579 57.371362 80.069381 7.199142800362D+02 PT2551.200S 2017-04-20T09:21:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 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 H 1S|2S|20 H 1S|2S|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 1.15945 0.83083 0.83211 0.75745 1.00536 0.99898 0.99470 0.17280 0.17101 0.15612 1.17430 0.81408 0.73576 0.63572 0.79440 0.87066 0.98210 0.00569 0.07405 0.34282 1.17420 0.81415 0.72206 0.62156 0.86356 0.89411 0.93989 0.04016 0.15807 0.16534 1.17425 0.81418 0.72325 0.62701 0.84834 0.89227 0.93506 0.03890 0.13079 0.21832 1.17426 0.81419 0.72525 0.61062 0.86245 0.88520 0.92840 0.05029 0.13459 0.20475 1.17426 0.81419 0.72462 0.60960 0.86226 0.88655 0.92690 0.04657 0.13911 0.21390 1.17426 0.81418 0.72432 0.60771 0.86511 0.88536 0.92353 0.04805 0.14653 0.20962 1.17426 0.81419 0.72488 0.60634 0.86333 0.88671 0.92387 0.04652 0.14217 0.21404 1.17429 0.81420 0.74006 0.70886 0.99126 0.87170 0.81330 0.19957 0.14587 0.10345 1.17429 0.81420 0.74012 0.70803 0.98982 0.91141 0.77502 0.20035 0.16961 0.07911 1.17431 0.81418 0.74184 0.70335 0.78087 0.90044 0.98989 0.08473 0.14997 0.20299 1.17426 0.81419 0.72516 0.60476 0.86631 0.88476 0.92331 0.04981 0.13800 0.21962 1.17426 0.81419 0.72482 0.60495 0.86659 0.88474 0.92207 0.04768 0.14322 0.21544 1.17427 0.81419 0.72491 0.60435 0.86709 0.88461 0.92120 0.04751 0.14427 0.21218 1.17426 0.81420 0.72549 0.60288 0.86708 0.88526 0.92167 0.04740 0.13913 0.21339 1.17427 0.81421 0.72635 0.59667 0.86728 0.88367 0.92086 0.03704 0.14025 0.19712 1.17426 0.81426 0.72589 0.58926 0.86298 0.88845 0.92333 0.04769 0.14096 0.20377 1.17422 0.81433 0.72660 0.67038 0.89394 0.90619 0.92347 0.16726 0.19227 0.22911 0.51422 0.20237 0.51417 0.20312 0.51993 0.24523 0.52024 0.24587 0.51728 0.26719 0.51724 0.27230 0.51827 0.27266 0.51821 0.27984 0.51859 0.27353 0.51859 0.27734 0.51919 0.28080 0.51909 0.27991 0.51911 0.27771 0.51899 0.27954 0.51015 0.22939 0.51038 0.20998 0.50994 0.21302 0.51042 0.21263 0.51018 0.22883 0.50991 0.21241 0.50970 0.21871 0.50966 0.21890 0.50988 0.22661 0.51917 0.27782 0.51914 0.27715 0.51931 0.28083 0.51941 0.27753 0.51937 0.27993 0.51928 0.28244 0.51909 0.28270 0.51910 0.28159 0.51893 0.28899 0.51902 0.28735 0.51953 0.28053 0.51945 0.28098 0.51550 0.27318 0.51559 0.27301 0.51561 0.26344 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.078811 -0.429590 -0.393087 -0.402376 -0.390001 -0.397975 -0.398676 -0.396318 -0.562555 -0.561956 -0.542586 -0.400197 -0.397964 -0.394587 -0.390755 -0.357726 -0.370848 -0.697778 0.283406 0.282709 0.234841 0.233896 0.215530 0.210465 0.209070 0.201949 0.207878 0.204071 0.200006 0.201000 0.203177 0.201465 0.260465 0.279637 0.277036 0.276957 0.260990 0.277676 0.271594 0.271449 0.263512 0.203007 0.203704 0.199858 0.203056 0.200702 0.198277 0.198210 0.199307 0.192088 0.193632 0.199938 0.199562 0.211311 0.211403 0.220951 1.00000 -10.04408 -10.01440 -9.98889 -9.97042 -9.95701 -9.94649 -9.93842 -9.93195 -9.92683 -9.92256 -9.91914 -9.91906 -9.90868 -1.08859 -0.87441 -0.84027 -0.83978 -0.81677 -0.78617 -0.76748 -0.75148 -0.73272 -0.71339 -0.69300 -0.66793 -0.64465 -0.63172 -0.62703 -0.61823 -0.60837 -0.58816 -0.57556 -0.56827 -0.55282 -0.55202 -0.54325 -0.53942 -0.52186 -0.51946 -0.51878 -0.51700 -0.51108 -0.49836 -0.48400 -0.46774 -0.46630 -0.45206 -0.44079 -0.43566 -0.42288 -0.41702 -0.41340 -0.40220 -0.39732 -0.38370 -0.38134 -0.37756 -0.36227 -0.35888 -0.34422 -0.34200 -0.33921 -0.32738 -0.32688 -0.31509 -0.31314 -0.30587 -0.29585 -0.14135 -0.09082 -0.08718 -0.08647 -0.08336 -0.05358 -0.05010 -0.03713 -0.02578 -0.01432 -0.01223 -0.01179 -0.00161 0.00956 0.01865 0.02210 0.02676 0.03072 0.04247 0.04338 0.05374 0.05548 0.06042 0.06203 0.06588 0.06971 0.07484 0.07977 0.08196 0.08841 0.09353 0.09509 0.10179 0.10241 0.10391 0.11062 0.11475 0.12042 0.12176 0.12857 0.13069 0.13324 0.13396 0.13763 0.13894 0.14197 0.14600 0.14850 0.15193 0.15435 0.15883 0.15969 0.16262 0.16438 0.16755 0.17612 0.18059 0.18379 0.19108 0.19299 0.19973 0.20138 0.20687 0.20795 0.21215 0.22008 0.23088 0.23166 0.24466 0.24827 0.25311 0.25478 0.26611 0.27051 0.27444 0.27595 0.28360 0.29630 0.30310 0.30385 0.30864 0.32165 0.33339 0.33495 0.33810 0.34192 0.35882 0.37469 0.37680 0.38345 0.41333 0.41589 0.41825 0.42000 0.44831 0.44935 0.45899 0.46390 0.47050 0.48116 0.48926 0.49103 0.50968 0.51831 0.55119 0.56636 0.60936 0.64576 0.67223 0.70965 0.73475 0.75780 0.76495 0.78466 0.79691 0.81226 0.83751 0.84532 0.85905 0.86373 0.87671 0.88434 0.89153 0.89745 0.91277 0.91303 0.91890 0.92338 0.94284 0.94378 0.95463 0.96795 0.96854 0.97757 0.97826 0.99334 0.99497 1.01960 1.03520 1.04984 1.05012 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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 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 N 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 H 1S|2S|20 H 1S|2S|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 1.15948 0.83083 0.83078 0.77558 0.99935 0.99131 0.99011 0.20444 0.16968 0.15917 1.17444 0.81402 0.73817 0.65199 0.74218 0.87992 0.97329 -0.00538 0.10078 0.28372 1.17427 0.81418 0.72223 0.64095 0.84707 0.88698 0.93602 0.05581 0.13317 0.20129 1.17431 0.81420 0.72264 0.64013 0.84209 0.88141 0.92774 0.03919 0.13100 0.20319 1.17430 0.81421 0.72321 0.62838 0.85249 0.87905 0.92158 0.05119 0.13762 0.20719 1.17430 0.81421 0.72326 0.62469 0.85482 0.87920 0.91927 0.04932 0.13925 0.20977 1.17431 0.81421 0.72318 0.62312 0.85668 0.87831 0.91737 0.05010 0.14064 0.21076 1.17431 0.81421 0.72328 0.62179 0.85733 0.87829 0.91648 0.04961 0.14135 0.21075 1.17429 0.81423 0.73841 0.71021 0.98249 0.86518 0.82526 0.20150 0.13593 0.10854 1.17429 0.81423 0.73832 0.70946 0.98189 0.92685 0.76387 0.20170 0.17368 0.06990 1.17431 0.81420 0.73899 0.70523 0.84064 0.84316 0.98449 0.12259 0.11654 0.20472 1.17431 0.81421 0.72329 0.62096 0.85819 0.87791 0.91565 0.04979 0.14201 0.21057 1.17431 0.81421 0.72340 0.62023 0.85837 0.87792 0.91526 0.04952 0.14240 0.20989 1.17431 0.81421 0.72348 0.61962 0.85864 0.87768 0.91494 0.04898 0.14294 0.20770 1.17431 0.81422 0.72378 0.61868 0.85901 0.87772 0.91465 0.04671 0.14278 0.20141 1.17432 0.81423 0.72480 0.61255 0.85825 0.87691 0.91426 0.03973 0.13921 0.19922 1.17431 0.81428 0.72439 0.60775 0.85262 0.87956 0.91687 0.04805 0.14143 0.19734 1.17426 0.81436 0.72487 0.68489 0.88410 0.89898 0.91650 0.16805 0.19737 0.23050 0.51149 0.22011 0.51145 0.22090 0.51312 0.25486 0.51301 0.25724 0.51225 0.27737 0.51213 0.27864 0.51304 0.28414 0.51302 0.28313 0.51334 0.28531 0.51333 0.28526 0.51359 0.28744 0.51359 0.28790 0.51368 0.28894 0.51370 0.28903 0.50683 0.23172 0.50804 0.21502 0.50719 0.22279 0.50788 0.21758 0.50680 0.23110 0.50719 0.22306 0.50695 0.22367 0.50702 0.22375 0.50672 0.22813 0.51376 0.29015 0.51375 0.29040 0.51377 0.29125 0.51378 0.29134 0.51372 0.29307 0.51373 0.29295 0.51361 0.29591 0.51360 0.29595 0.51350 0.29816 0.51351 0.29814 0.51412 0.29068 0.51413 0.29066 0.51086 0.27928 0.51087 0.27929 0.51115 0.27007 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.110714 -0.353142 -0.411978 -0.375884 -0.389220 -0.388097 -0.388675 -0.387381 -0.556049 -0.554201 -0.544874 -0.386896 -0.385527 -0.382492 -0.373264 -0.353478 -0.356597 -0.693891 0.268400 0.267646 0.232023 0.229750 0.210380 0.209231 0.202821 0.203850 0.201347 0.201408 0.198964 0.198515 0.197387 0.197278 0.261441 0.276937 0.270013 0.274546 0.262100 0.269747 0.269379 0.269227 0.265152 0.196084 0.195850 0.194989 0.194879 0.193205 0.193320 0.190474 0.190457 0.188347 0.188346 0.195199 0.195203 0.209854 0.209843 0.218771 1.00000 1.29302961e+01 1.77303893e-01 8.88956025e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 32.8655 0.4507 0.0226 32.8686 143.1645 -111.4377 -108.6437 4.3064 0.2701 -0.0969 168.8034 -85.7987 -83.0047 4.3064 0.2701 -0.0969 2038.2729 -4.3395 1.3415 65.7020 20.5268 2.0571 58.2921 -0.4160 0.1712 0.1549 -11454.1135 -498.4756 -348.1323 262.7266 25.1724 -33.2736 -5.6833 9.7750 -0.5093 -4382.5771 -4293.2586 -125.3756 -1.8435 1.0689 -8.4710 0 -724.0974077 4.035E-9 1.235E-5 125.5012215,-63.7892536,-61.7119679,3.2017328,0.2008358,-0.0720626 C01 [X(C17H38N1)] 12.8589502 0.1382585 0.0137967 @ -0.000038269 0.000007407 -0.000003273 0.000001033 0.000021463 0.000010869 -0.000018134 -0.000039901 -0.000018486 0.000014593 0.000013332 0.000003611 0.000020116 0.000015296 -0.000011369 -0.000038592 0.000000471 -0.000001727 0.000002950 -0.000016181 -0.000001892 0.000026812 -0.000008630 0.000003820 -0.000001661 0.000019151 -0.000035768 0.000009822 0.000031599 0.000036020 0.000038730 -0.000019197 0.000000702 -0.000001951 0.000026413 -0.000006533 -0.000016370 -0.000013762 -0.000004412 0.000013457 0.000016034 -0.000006879 0.000003913 -0.000028212 0.000002607 -0.000021300 0.000011559 0.000000170 0.000017134 -0.000000483 0.000004235 0.000001166 0.000007325 -0.000005509 -0.000000368 -0.000002880 0.000010853 0.000007997 -0.000019318 0.000013882 0.000007421 0.000007569 -0.000013909 -0.000003677 0.000023813 0.000002019 0.000000997 0.000004950 0.000015163 -0.000003476 -0.000012640 0.000009849 -0.000002453 -0.000001588 -0.000000032 0.000003282 -0.000005775 -0.000006305 0.000004622 0.000003356 0.000017185 0.000005332 -0.000009546 0.000005503 0.000004458 -0.000001886 -0.000011009 -0.000005526 0.000017740 -0.000002578 -0.000005641 -0.000002054 0.000005559 -0.000000742 -0.000000274 0.000013093 0.000004824 -0.000018614 -0.000002031 -0.000006739 -0.000010671 -0.000006214 -0.000004479 -0.000024812 0.000003012 -0.000001110 0.000003928 -0.000020410 -0.000000849 0.000006477 -0.000018387 0.000001415 0.000006085 -0.000005737 -0.000003940 -0.000000378 0.000009317 0.000000469 -0.000009559 0.000011353 -0.000007238 -0.000001972 0.000008468 -0.000000526 -0.000010831 -0.000006963 0.000000885 0.000005353 -0.000003720 0.000000001 -0.000007551 0.000007898 0.000004562 0.000008243 0.000017008 -0.000005293 0.000005596 -0.000002818 0.000001605 -0.000005179 -0.000009781 -0.000001441 0.000006984 0.000009403 0.000000732 -0.000000218 0.000006806 0.000002661 0.000010034 -0.000006466 0.000002015 -0.000008205 -0.000013164 -0.000003915 -0.000005669 0.000003096 -0.000001573 0.000005854 0.000010787 0.000000717 0.000009986 -0.000005702 -0.000001201 -0.000004502 -0.000011409 -0.000007258 -0.000005531 0.000000196 218.1885999999999 AuxInfo=1/0/N:18,9,10,11,17,16,15,14,13,12,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:18.4/rA:56N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000014251 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C17H38N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1885999999999 1 1 AuxInfo=1/0/N:18,9,10,11,17,16,15,14,13,12,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:18.4/rA:56N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21517.inp" -scrdir="/scratch/" chk=000014251-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 000014251 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000019 0.075463 0.023154 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.215763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1233.6594636146 256 584 256 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C17H38N(1+) 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 0 218.1885999999999 AuxInfo=1/0/N:18,9,10,11,17,16,15,14,13,12,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:18.4/rA:56N4CCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s1;s1;s1;s8;s12;s13;s14;s15;s16;s17;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6076920 0.0498191 0.0496224 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= 17020 NPrTT= 82302 LenC2= 11375 LenP2D= 34811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.07D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 223 223 224 227 228 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -723.596860515122 -723.716184051462 -0.119323536340 -724.002392265184 -0.286208213721 -723.846594784224 0.155797480960 -724.087350088340 -0.240755304116 -724.096332018974 -0.008981930634 -724.096911591124 -0.000579572150 -724.096917104363 -0.000005513239 -724.097436790219 -0.000519685856 -724.097437545513 -0.000000755294 -724.097437546167 -0.000000000653 -724.097437725446 -0.000000179279 -724.097437733155 -0.000000007710 -724.097437733205 -0.000000000049 -724.097437733220 -0.000000000016 -724.097437733 15 7.199141736303e+02 -4.128669549794e+03 1.450998474816e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218782 IEndB= 218782 NGot= 402653184 MDV= 402516835 LenX= 402516835 LenY= 402450858 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.64D+02 2.49D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 5.19D+00 3.92D-01. 168 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.78D-02 1.88D-02. 165 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.04D-06 9.04D-05. 49 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 4.50D-11 6.65D-07. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.06D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 721 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.375 -0.633 163.887 0.038 0.051 157.217 294.153 1.123 275.187 -0.047 -0.018 276.543 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.100S 2017-04-20T09:38:28.000+02:00 -14.28987 -10.10674 -10.10585 -10.10429 -10.10415 -10.04408 -10.01440 -9.98889 -9.97042 -9.95701 -9.94650 -9.93842 -9.93195 -9.92683 -9.92256 -9.91914 -9.91906 -9.90869 -1.08859 -0.87441 -0.84027 -0.83978 -0.81677 -0.78617 -0.76748 -0.75148 -0.73273 -0.71339 -0.69301 -0.66794 -0.64465 -0.63172 -0.62704 -0.61823 -0.60837 -0.58816 -0.57556 -0.56827 -0.55282 -0.55202 -0.54325 -0.53942 -0.52186 -0.51946 -0.51878 -0.51700 -0.51109 -0.49836 -0.48400 -0.46774 -0.46630 -0.45206 -0.44079 -0.43566 -0.42288 -0.41702 -0.41340 -0.40220 -0.39732 -0.38370 -0.38135 -0.37756 -0.36227 -0.35889 -0.34422 -0.34200 -0.33921 -0.32738 -0.32688 -0.31509 -0.31314 -0.30587 -0.29585 -0.14135 -0.09082 -0.08718 -0.08647 -0.08336 -0.05358 -0.05010 -0.03713 -0.02578 -0.01432 -0.01225 -0.01179 -0.00161 0.00956 0.01865 0.02209 0.02676 0.03072 0.04247 0.04338 0.05374 0.05548 0.06042 0.06203 0.06588 0.06971 0.07484 0.07977 0.08196 0.08841 0.09353 0.09509 0.10179 0.10241 0.10391 0.11062 0.11475 0.12042 0.12176 0.12857 0.13069 0.13323 0.13396 0.13763 0.13894 0.14197 0.14600 0.14850 0.15193 0.15435 0.15883 0.15969 0.16262 0.16438 0.16755 0.17612 0.18059 0.18379 0.19108 0.19299 0.19973 0.20138 0.20687 0.20795 0.21215 0.22008 0.23088 0.23166 0.24466 0.24827 0.25311 0.25478 0.26610 0.27051 0.27444 0.27595 0.28360 0.29630 0.30310 0.30385 0.30864 0.32165 0.33339 0.33495 0.33810 0.34192 0.35882 0.37469 0.37680 0.38345 0.41333 0.41589 0.41825 0.42000 0.44831 0.44935 0.45899 0.46390 0.47050 0.48116 0.48926 0.49102 0.50968 0.51831 0.55119 0.56636 0.60935 0.64576 0.67224 0.70965 0.73475 0.75780 0.76494 0.78466 0.79691 0.81226 0.83750 0.84532 0.85905 0.86373 0.87671 0.88434 0.89152 0.89745 0.91277 0.91303 0.91890 0.92338 0.94284 0.94378 0.95463 0.96795 0.96854 0.97757 0.97826 0.99334 0.99497 1.01960 1.03520 1.04984 1.05012 1.05555 1.06213 1.06730 1.07473 1.08832 1.09079 1.09200 1.09961 1.12003 1.12938 1.13104 1.13262 1.14261 1.14860 1.16676 1.17828 1.19961 1.24309 1.29336 1.29902 1.35915 1.40887 1.44908 1.51581 22.31730 22.39082 22.40775 22.41077 22.43977 22.46680 22.49505 22.51906 22.53886 22.55586 22.57337 22.59114 22.60739 22.62197 22.63544 22.64566 22.65253 31.28602 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.110665 -0.353134 -0.412046 -0.375891 -0.389228 -0.388110 -0.388679 -0.387388 -0.556056 -0.554246 -0.544912 -0.386899 -0.385532 -0.382494 -0.373268 -0.353480 -0.356606 -0.693891 0.268396 0.267644 0.232044 0.229770 0.210388 0.209242 0.202829 0.203854 0.201350 0.201416 0.198965 0.198521 0.197392 0.197278 0.261442 0.276931 0.270018 0.274548 0.262108 0.269756 0.269379 0.269236 0.265172 0.196083 0.195854 0.194994 0.194877 0.193210 0.193319 0.190473 0.190461 0.188350 0.188345 0.195201 0.195205 0.209855 0.209843 0.218771 1.00000 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 N C C C C C C C C C C C C C C C C C -0.110665 0.182906 0.049768 0.043739 0.017456 0.014656 0.008806 0.007283 0.252335 0.252167 0.258874 0.005038 0.004339 0.004035 0.007666 0.023216 0.033800 -0.055420 1.00000 -1.28593080e+01 -8.88850871e-02 1.63257661e-02 2.58375345e+02 -6.33495972e-01 1.63886589e+02 3.82725542e-02 5.07459372e-02 1.57216844e+02 -5.4525 -0.0024 0.0015 0.0020 6.6490 12.6316 17.0044 19.2444 36.3109 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4443 16.9285 36.3076 45.3430 50.9293 62.9741 66.1987 85.1692 93.5613 99.7903 110.2423 121.0615 125.4117 137.7112 144.5201 159.7414 161.7430 161.9803 196.1791 225.2433 230.5170 243.0932 260.2861 264.0461 298.2805 340.0057 349.2011 362.3652 405.0817 430.3192 433.9797 458.1946 488.9454 500.0529 521.9877 723.2549 724.7160 727.7644 728.0160 734.9227 746.8171 764.7824 791.8881 829.5668 857.0538 873.1915 887.9948 914.7896 936.2216 938.5873 969.4987 976.6747 983.6769 1004.5958 1007.4756 1020.2526 1034.9245 1037.2479 1042.8779 1054.5272 1059.0472 1073.0896 1077.6672 1079.0039 1080.4971 1081.8078 1085.4884 1115.5627 1126.6642 1153.7409 1181.4290 1197.0653 1200.9758 1215.9183 1216.9616 1232.0315 1236.5444 1245.3866 1253.5920 1255.8184 1274.1254 1275.0950 1280.9793 1287.3113 1289.4845 1295.2618 1296.5455 1299.5323 1302.8633 1306.1894 1316.7735 1320.4756 1334.2698 1346.1450 1352.6947 1354.7128 1357.9688 1358.0650 1366.8609 1390.5302 1420.4193 1421.5556 1446.0467 1452.1500 1458.4647 1461.0429 1461.1676 1463.4993 1463.7616 1465.7451 1466.1883 1467.1765 1469.4358 1470.6488 1474.4385 1476.8911 1478.4593 1482.3265 1485.0926 1485.5145 1487.1600 1489.5077 1490.9457 1501.2657 2951.2410 2951.5497 2953.0803 2954.0031 2955.8387 2957.9579 2960.7544 2964.0261 2967.4215 2970.2356 2972.6760 2973.8560 2984.6018 2987.7585 2991.7558 2993.1684 2996.6796 3002.6473 3009.8430 3013.1938 3017.8877 3023.7162 3026.2070 3027.7996 3031.1584 3034.3766 3041.4939 3046.9224 3058.5718 3069.9060 3073.7713 3090.3452 3139.8345 3140.5012 3144.0422 3146.1296 3154.6449 3158.2894 3.9614 3.8934 3.5521 1.8099 3.6585 2.6175 1.6846 1.6184 2.3122 3.5569 1.7568 1.9494 4.2776 1.9882 1.8960 2.0356 2.0686 3.1493 1.2573 1.1353 3.2406 2.2374 1.2690 1.0854 3.0263 2.2130 3.0306 3.2112 2.7647 2.2742 2.9993 2.8939 2.8816 2.8947 2.9149 1.0589 1.0648 3.4870 1.1281 1.0912 1.1113 1.1488 1.1958 1.2375 3.4097 1.2789 1.9073 1.5133 1.7639 2.8075 1.2337 5.2885 4.7247 4.2684 1.1519 3.8080 3.5472 1.0721 1.1947 2.8298 3.0201 2.5703 2.2142 1.1953 2.1984 2.2147 2.2236 1.8372 2.7651 1.4103 1.9091 1.6676 1.2677 1.5376 1.5572 1.4071 1.4898 1.8504 1.3400 1.3880 1.2870 1.3118 1.0155 1.0463 1.1750 1.0670 1.3145 1.1182 1.1113 1.1051 1.3386 1.2278 1.3837 1.4529 1.5333 1.6876 1.5962 1.6297 1.3224 1.2162 1.1438 1.1449 1.0987 1.0461 1.1128 1.0735 1.0742 1.0699 1.0728 1.0623 1.0472 1.0752 1.0538 1.0803 1.0833 1.0423 1.0850 1.0865 1.0631 1.0671 1.0838 1.0955 1.0986 1.0595 1.0585 1.0585 1.0590 1.0590 1.0592 1.0592 1.0593 1.0591 1.0588 1.0590 1.0585 1.0362 1.0962 1.0971 1.0982 1.0584 1.0997 1.1013 1.1028 1.0579 1.1040 1.0323 1.1007 1.0364 1.0337 1.1047 1.1048 1.1046 1.1050 1.1007 1.0992 1.1079 1.1055 1.1057 1.1050 1.1052 1.1050 1.1045 0.0006 0.0007 0.0028 0.0022 0.0056 0.0061 0.0043 0.0069 0.0119 0.0209 0.0126 0.0168 0.0396 0.0222 0.0233 0.0306 0.0319 0.0487 0.0285 0.0339 0.1015 0.0779 0.0507 0.0446 0.1586 0.1507 0.2177 0.2484 0.2673 0.2481 0.3328 0.3580 0.4059 0.4265 0.4679 0.3263 0.3295 1.0881 0.3523 0.3472 0.3652 0.3959 0.4418 0.5018 1.4756 0.5745 0.8861 0.7462 0.9109 1.4572 0.6832 2.9723 2.6936 2.5380 0.6889 2.3354 2.2385 0.6796 0.7655 1.8541 1.9957 1.7439 1.5151 0.8199 1.5122 1.5271 1.5437 1.3470 2.0680 1.1061 1.5700 1.4079 1.0773 1.3394 1.3588 1.2584 1.3422 1.6909 1.2407 1.2897 1.2310 1.2567 0.9818 1.0216 1.1511 1.0547 1.3020 1.1126 1.1114 1.1108 1.3675 1.2614 1.4514 1.5512 1.6530 1.8248 1.7343 1.7709 1.4557 1.3855 1.3596 1.3631 1.3537 1.2998 1.3947 1.3501 1.3512 1.3501 1.3543 1.3446 1.3263 1.3636 1.3407 1.3766 1.3875 1.3395 1.3973 1.4065 1.3814 1.3875 1.4123 1.4320 1.4389 1.4069 5.4319 5.4332 5.4412 5.4445 5.4524 5.4604 5.4709 5.4821 5.4932 5.5046 5.5109 5.3995 5.7531 5.7700 5.7916 5.5867 5.8183 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