Gaussian 09 GINC-KIMIK2025 CBGUSER 000169387 EM64L-G09RevD.01 7-Sep-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:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6197.inp" -scrdir="/scratch/" chk=000169387.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 000169387 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 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 15 15 15 16 16 16 17 17 18 18 18 2 5 7 8 3 19 20 4 21 22 6 23 24 14 25 26 9 27 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 13 41 42 15 43 44 17 45 16 46 47 18 48 49 50 51 52 53 54 1.4815 1.5358 1.536 1.5358 1.5236 1.0942 1.0966 1.5333 1.0955 1.0936 1.5317 1.0971 1.0974 1.4932 1.0966 1.0972 1.5309 1.0972 1.0964 1.0947 1.0925 1.0939 1.0935 1.0947 1.0937 1.531 1.0965 1.0956 1.5315 1.0971 1.0972 1.5303 1.0971 1.0971 1.5305 1.0967 1.0966 1.5297 1.0968 1.0968 1.3375 1.0865 1.5284 1.0968 1.0969 1.5204 1.0962 1.0962 1.0845 1.0844 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 5 5 7 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 6 6 23 1 1 1 14 14 25 4 4 4 9 9 27 1 1 1 29 29 30 1 1 1 32 32 33 6 6 6 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 15 15 43 5 5 17 13 13 13 16 16 46 15 15 15 18 18 48 14 14 50 16 16 16 52 52 53 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 3 19 20 19 20 20 4 21 22 21 22 22 6 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 17 45 45 16 46 47 46 47 47 18 48 49 48 49 49 50 51 51 52 53 54 53 54 54 110.9013 110.8961 110.8908 108.0066 108.0116 108.0105 110.6615 108.6327 108.4603 109.8292 110.7157 108.4796 115.7836 110.2125 111.7579 105.3193 106.912 106.2439 115.7825 108.751 108.4838 108.2789 108.8486 106.291 112.852 107.7486 106.5909 109.8802 111.6341 107.917 113.4315 108.1235 109.7584 109.2947 109.6897 106.2821 108.0646 109.971 108.3952 108.8257 110.1886 111.3386 109.4992 108.4716 109.3323 108.4396 110.3536 110.7093 111.1151 109.6169 110.3844 109.5307 108.7602 107.3505 113.4235 109.3099 109.1679 108.913 109.0458 106.7658 113.4181 109.1503 108.8059 109.1701 109.3247 106.7562 111.2148 109.3962 109.5747 109.5272 109.8456 107.1936 111.3227 109.4771 109.6715 109.662 109.4544 107.16 123.9215 118.1733 117.8473 111.3326 109.4979 109.6377 109.645 109.5045 107.1284 111.4799 109.8701 109.8627 109.0798 109.2206 107.2263 120.4484 121.5439 118.0075 111.0073 110.2585 110.9954 108.0755 108.3156 108.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 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 1 1 25 25 26 26 4 4 4 27 27 27 28 28 28 6 6 6 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 5 5 45 45 13 13 13 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 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 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 3 19 20 3 19 20 3 19 20 14 25 26 14 25 26 14 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 17 45 17 45 17 45 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 15 43 44 15 43 44 15 43 44 16 46 47 16 46 47 16 46 47 50 51 50 51 18 48 49 18 48 49 18 48 49 52 53 54 52 53 54 52 53 54 -179.7127 59.6411 -58.0822 -59.7129 179.6409 61.9176 60.2848 -60.3615 -178.0847 -58.2878 -179.7778 64.6017 -179.996 58.514 -57.1065 63.4171 -58.0729 -173.6934 -170.6407 70.6957 -51.2328 -48.9293 -167.5929 70.4786 67.6584 -51.0052 -172.9337 -76.2562 165.5756 44.7581 162.0324 43.8641 -76.9533 45.448 -72.7203 166.4623 -177.8038 62.8217 -55.0761 -57.8722 -177.2467 64.8555 61.9035 -57.471 -175.3687 57.4837 -64.6449 -179.8482 179.5004 57.3718 -57.8315 -67.767 170.1044 54.9011 56.6672 178.0513 -66.416 179.0463 -59.5696 55.9631 -65.808 55.5762 171.1089 118.7098 -64.1209 -121.0146 56.1547 -1.3222 175.8471 176.3248 55.1202 -62.9259 55.5993 -65.6052 176.3486 -60.5543 178.2411 60.195 -178.8794 -57.1375 59.3111 -57.6243 64.1176 -179.4338 59.4186 -178.8394 -62.3909 -178.9836 -57.0309 59.1151 59.0531 -178.9942 -62.8482 -57.1059 64.8468 -179.0073 -177.0175 -55.8999 61.3457 61.0409 -177.8416 -60.5959 -55.4058 65.7118 -177.0426 178.4331 -60.156 57.1524 57.3924 178.8033 -63.8884 -60.0881 61.3228 178.6311 178.6344 -59.9556 57.3069 57.3314 178.7414 -63.9961 -59.9582 61.4518 178.7143 178.6365 -1.5191 1.4586 -178.697 178.6237 57.5772 -60.1571 57.2996 -63.747 178.5187 -59.9711 178.9824 61.248 -60.321 179.9426 60.2053 61.1856 -58.5508 -178.2881 178.0865 58.3501 -61.3871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 16290 NPrTT= 79092 LenC2= 13083 LenP2D= 39592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.14D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00153 0.00299 0.00314 0.00345 0.00352 0.00354 0.00359 0.00363 0.00373 0.00384 0.00414 0.00496 0.00509 0.00633 0.00932 0.01779 0.02924 0.02952 0.03248 0.03317 0.03429 0.03451 0.03469 0.03472 0.03480 0.03503 0.03554 0.03688 0.04025 0.04363 0.04560 0.04757 0.04784 0.04801 0.04813 0.04819 0.04820 0.04821 0.04849 0.04882 0.04928 0.05351 0.05450 0.05503 0.05552 0.05598 0.05688 0.05779 0.05793 0.05847 0.06248 0.08148 0.08353 0.08406 0.08431 0.08440 0.08468 0.08478 0.08503 0.08620 0.08732 0.08837 0.09522 0.11941 0.12219 0.12256 0.12271 0.12282 0.12299 0.12310 0.12328 0.12454 0.12550 0.12701 0.13049 0.14413 0.15356 0.15752 0.15926 0.15968 0.15996 0.16000 0.16001 0.16007 0.16026 0.16051 0.16102 0.16230 0.16536 0.20550 0.21559 0.21819 0.21901 0.21905 0.21908 0.21916 0.21931 0.21985 0.22946 0.23462 0.25098 0.26292 0.26538 0.29040 0.29086 0.29306 0.29319 0.29351 0.29358 0.29380 0.29424 0.29538 0.29808 0.30065 0.30647 0.31938 0.33733 0.33864 0.33947 0.33993 0.33999 0.34003 0.34010 0.34013 0.34018 0.34032 0.34035 0.34036 0.34040 0.34055 0.34060 0.34072 0.34079 0.34087 0.34103 0.34112 0.34118 0.34151 0.34244 0.34269 0.34277 0.34279 0.34298 0.34338 0.34369 0.34380 0.34441 0.34555 0.34791 0.34973 0.35319 0.35463 0.35583 0.37817 0.59523 RFO step: Lambda=-5.48032057D-08. 1 2 0.00108923 0.00000084 0.00000061 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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-0.00033 -0.00039 -0.00033 -0.00034 -0.00030 -0.00024 -0.00025 -0.00037 -0.00038 -0.00049 -0.00043 -0.00044 -0.00055 -0.00042 -0.00043 -0.00054 -0.00060 -0.00054 -0.00058 -0.00058 -0.00051 -0.00055 -0.00051 -0.00045 -0.00049 -0.00012 -0.00012 -0.00020 -0.00020 -0.00020 -0.00028 -0.00013 -0.00013 -0.00021 -0.00005 -0.00011 -0.00011 -0.00017 -0.00042 -0.00043 -0.00038 -0.00042 -0.00042 -0.00038 -0.00035 -0.00035 -0.00031 -0.00007 -0.00009 -0.00010 -0.00008 -0.00010 -0.00012 -0.00011 -0.00013 -0.00015 2.93257 2.96603 2.88225 2.88168 2.90291 2.08271 2.09012 2.94246 2.09048 2.08813 2.92852 2.09529 2.09135 2.84913 2.08922 2.08485 2.92252 2.09304 2.09880 2.08098 2.07672 2.08029 2.07691 2.08124 2.07738 2.92138 2.09700 2.10221 2.91980 2.09643 2.09891 2.92074 2.09959 2.09713 2.91997 2.09739 2.09832 2.92055 2.09878 2.09769 2.56417 2.07418 2.92091 2.09785 2.09822 2.91746 2.09608 2.09652 2.06898 2.07378 2.09060 2.08845 2.09068 1.89578 1.93238 1.93507 1.87558 1.91636 1.90768 2.02150 1.84027 1.84364 1.93482 1.92821 1.88823 1.92529 1.93983 1.93460 1.88371 1.89904 1.87977 2.01692 1.90363 1.87111 1.91148 1.89922 1.85435 1.99881 1.83455 1.84569 1.93841 1.94147 1.89839 2.00348 1.87776 1.93425 1.89342 1.91093 1.83569 1.90281 1.91315 1.90413 1.91119 1.91678 1.91569 1.90640 1.90022 1.90955 1.91349 1.91270 1.92133 1.96645 1.90657 1.93145 1.90709 1.89659 1.85207 1.98278 1.90205 1.90961 1.90528 1.90783 1.85172 1.97280 1.91265 1.90859 1.90587 1.90576 1.85441 1.97993 1.90580 1.90848 1.90524 1.90689 1.85323 1.97573 1.91006 1.90819 1.90611 1.90556 1.85425 2.14773 2.04691 2.08427 1.97798 1.90800 1.90924 1.90486 1.90602 1.85363 1.97155 1.90540 1.90656 1.91105 1.91116 1.85443 2.11544 2.13373 2.03377 1.93819 1.94513 1.93858 1.88010 1.87841 1.88058 3.09111 0.94511 -1.05202 -1.13654 3.00065 1.00352 0.98395 -1.16204 3.12401 -1.13768 3.01331 1.00637 3.05420 0.92200 -1.08494 0.98099 -1.15121 3.12503 -3.10817 1.08319 -1.01495 -1.04032 -3.13215 1.05291 1.03847 -1.05336 3.13169 -1.21836 2.97578 0.87532 2.96990 0.88086 -1.21960 0.91657 -1.17247 3.01026 3.07711 0.98839 -1.10154 -1.11066 3.08379 0.99387 0.98239 -1.10634 3.08692 1.05919 -1.10265 -3.10352 -3.10164 1.01970 -0.98117 -1.06653 3.05481 1.05394 1.02272 3.13193 -1.15317 -3.10274 -0.99353 1.00455 -1.08258 1.02663 3.02472 2.00787 -1.23366 -2.20071 0.84095 -0.08353 2.95813 3.05486 0.93189 -1.10101 0.95427 -1.16870 3.08159 -1.04022 3.12000 1.08710 -3.13956 -1.01117 1.00639 -1.01688 1.11151 3.12907 0.99671 3.12510 -1.14052 3.13944 -1.01370 1.01246 1.01284 -3.14030 -1.11413 -1.00553 1.12452 -3.13250 -3.13299 -1.00386 1.01698 1.01635 -3.13770 -1.11686 -1.00442 1.12471 -3.13764 -3.14157 -1.01108 1.01320 1.01217 -3.14053 -1.11625 -1.00747 1.12301 -3.13589 -3.13655 -1.00763 1.01533 1.01395 -3.14032 -1.11736 -1.00666 1.12226 -3.13796 3.06147 -0.05510 0.02185 -3.09471 3.14000 1.00938 -1.01161 1.00932 -1.12129 3.14091 -1.01009 -3.14070 1.12149 -1.04447 -3.14074 1.04530 1.08297 -1.01330 -3.11045 3.10972 1.01344 -1.08370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.004869 0.001089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059124e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 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 15 15 15 16 16 16 17 17 18 18 18 2 5 7 8 3 19 20 4 21 22 6 23 24 14 25 26 9 27 28 29 30 31 32 33 34 10 35 36 11 37 38 12 39 40 13 41 42 15 43 44 17 45 16 46 47 18 48 49 50 51 52 53 54 1.5518 1.5695 1.5253 1.525 1.5362 1.1021 1.1061 1.5571 1.1063 1.105 1.5498 1.1088 1.1067 1.5077 1.1056 1.1033 1.5466 1.1076 1.1106 1.1012 1.0989 1.1008 1.099 1.1013 1.0993 1.5459 1.1097 1.1125 1.5451 1.1094 1.1107 1.5456 1.1111 1.1098 1.5452 1.1099 1.1104 1.5455 1.1106 1.1101 1.3569 1.0976 1.5457 1.1101 1.1103 1.5439 1.1092 1.1094 1.0949 1.0974 1.1063 1.1052 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 7 1 1 1 3 3 19 2 2 2 4 4 21 3 3 3 6 6 23 1 1 1 14 14 25 4 4 4 9 9 27 1 1 1 29 29 30 1 1 1 32 32 33 6 6 6 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 15 15 43 5 5 17 13 13 13 16 16 46 15 15 15 18 18 48 14 14 50 16 16 16 52 52 53 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 5 7 8 7 8 8 3 19 20 19 20 20 4 21 22 21 22 22 6 23 24 23 24 24 14 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 15 43 44 43 44 44 17 45 45 16 46 47 46 47 47 18 48 49 48 49 49 50 51 51 52 53 54 53 54 54 108.6255 110.7061 110.8769 107.4617 109.7978 109.3049 115.8203 105.4464 105.6295 110.8596 110.4751 108.1886 110.3141 111.138 110.8451 107.9333 108.8087 107.6989 115.5599 109.0758 107.2023 109.5198 108.8143 106.2492 114.5254 105.113 105.7497 111.0623 111.2381 108.7671 114.7849 107.589 110.8226 108.4859 109.4907 105.1817 109.0241 109.6082 109.0944 109.5078 109.8239 109.766 109.2262 108.8691 109.4024 109.6387 109.5977 110.0875 112.6739 109.238 110.6607 109.2676 108.6645 106.1175 113.5946 108.9825 109.4135 109.1684 109.3119 106.0972 113.0364 109.5841 109.3541 109.1951 109.1927 106.2516 113.4345 109.198 109.3487 109.1643 109.2543 106.1856 113.2017 109.4355 109.3304 109.2101 109.1817 106.2444 123.0649 117.2731 119.417 113.3253 109.3223 109.3907 109.1416 109.2057 106.2082 112.9613 109.1724 109.2364 109.4946 109.5004 106.2536 121.1993 122.2551 116.531 111.0511 111.4449 111.0725 107.722 107.6262 107.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 2 2 2 7 7 7 8 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 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 1 1 25 25 26 26 4 4 4 27 27 27 28 28 28 6 6 6 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 5 5 45 45 13 13 13 46 46 46 47 47 47 15 15 15 48 48 48 49 49 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 6 6 6 6 6 6 6 6 6 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 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 15 15 15 15 15 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 3 19 20 3 19 20 3 19 20 14 25 26 14 25 26 14 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 4 21 22 4 21 22 4 21 22 6 23 24 6 23 24 6 23 24 9 27 28 9 27 28 9 27 28 17 45 17 45 17 45 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 15 43 44 15 43 44 15 43 44 16 46 47 16 46 47 16 46 47 50 51 50 51 18 48 49 18 48 49 18 48 49 52 53 54 52 53 54 52 53 177.0918 54.1291 -60.3008 -65.1388 171.8985 57.4686 56.3561 -66.6066 178.9635 -65.2275 172.6051 57.6181 174.9603 52.7929 -62.1941 56.1722 -65.9952 179.0178 -178.113 62.0321 -58.1812 -59.6343 -179.4892 60.2975 59.4704 -60.3845 179.4022 -69.8481 170.4591 50.1152 170.1128 50.42 -69.9239 52.4662 -67.2266 172.4296 176.3041 56.6248 -63.1103 -63.6294 176.6913 56.9562 56.2944 -63.3848 176.8801 60.7183 -63.1501 -177.7954 -177.6825 58.4492 -56.1961 -61.0802 175.0514 60.4061 58.5975 179.4444 -66.0687 -177.7668 -56.9199 57.567 -62.0184 58.8285 173.3153 114.9603 -70.769 -126.1707 48.1 -4.8689 169.4018 175.0466 53.4076 -63.069 54.6936 -66.9454 176.578 -59.5893 178.7717 62.295 -179.8756 -57.9276 57.6744 -58.2533 63.6947 179.2966 57.118 179.066 -65.332 179.8987 -58.0622 58.0288 58.054 -179.9069 -63.8159 -57.5951 64.4439 -179.4651 -179.4859 -57.4949 58.2969 58.2572 -179.7517 -63.9599 -57.5254 64.4657 -179.7425 -179.9638 -57.9001 58.0851 58.0263 -179.9099 -63.9248 -57.6943 64.3695 -179.6454 -179.7041 -57.7261 58.1858 58.1063 -179.9158 -64.0038 -57.6699 64.3081 -179.78 175.4119 -3.1506 1.2584 -177.3041 179.9328 57.8578 -57.9387 57.8541 -64.2209 179.9826 -57.854 -179.929 64.2745 -59.8396 -179.9463 59.8971 62.0543 -58.0523 -178.2089 178.1801 58.0734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1885999999999 AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6009827 0.1021289 0.0946586 -10.05286 -10.03892 -10.03094 -10.00376 -9.98694 -9.98050 -9.96427 -9.95464 -9.94495 -9.93771 -9.93091 -9.92838 -9.91603 -1.09256 -0.88735 -0.86959 -0.83636 -0.82811 -0.80969 -0.79814 -0.77977 -0.75637 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-1.30477 0.07042 -0.16999 0.45088 -0.49494 -0.20948 0.39071 -0.77751 -0.26674 0.10127 0.32288 0.18749 -0.01710 -0.02262 -0.02046 0.23214 0.06546 -0.06677 -0.04254 -0.49112 0.00920 -0.04823 0.16564 0.02015 -0.06681 -0.00184 -0.00446 0.01591 -0.00351 0.02597 -0.01392 -0.03222 0.03370 0.04563 -0.05351 0.00940 -0.06115 -0.06063 -0.07211 -0.05563 0.04295 -0.00639 -0.00056 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 1 17.3737 -2.0356 2.2673 17.6389 -29.4939 -100.3957 -103.3365 -10.4201 10.5052 0.5647 48.2481 -22.6537 -25.5944 -10.4201 10.5052 0.5647 411.3308 -3.5073 1.5735 44.2748 -33.8132 54.8758 63.3282 -15.0062 -6.6607 1.3530 -11181.5871 -1766.4073 -731.6210 -291.3402 180.4088 -76.1419 14.8215 12.3591 28.0335 -2365.6885 -2133.2195 -380.8235 -16.7482 4.7719 -69.3127 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6077731 0.0968857 0.0900224 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= 240 240 240 240 240 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 16290 NPrTT= 79092 LenC2= 12891 LenP2D= 38980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -722.352261209240 -722.500725453273 -0.148464244033 -722.837330799814 -0.336605346541 -722.850523667828 -0.013192868015 -722.858664752057 -0.008141084229 -722.859799981381 -0.001135229324 -722.859835729628 -0.000035748247 -722.860057515938 -0.000221786310 -722.860057910517 -0.000000394579 -722.860058002530 -0.000000092013 -722.860058059284 -0.000000056753 -722.860058063802 -0.000000004518 -722.860058064325 -0.000000000523 -722.860058064355 -0.000000000030 -722.860058064336 0.000000000019 -722.860058064 15 7.197541270181e+02 -4.330981389374e+03 1.551637498617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428587. IVT= 212194 IEndB= 212194 NGot= 939524096 MDV= 431192522 LenX= 431192522 LenY= 431128577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83535923e+00 -8.00878821e-01 8.92023126e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 0.011255418 -0.014349111 0.028608475 -0.014728479 0.021037237 -0.008707611 0.000104813 0.014030129 0.003932699 0.001331460 0.000088938 -0.011075998 0.004160671 -0.005176042 -0.006262821 0.002536865 0.000387164 0.005605107 -0.002353872 -0.006868489 -0.000964255 0.003298544 0.000621483 0.000853831 -0.003790603 0.002523956 -0.009138110 -0.002097359 -0.001647641 0.004559840 0.002978869 0.002126002 -0.005030141 0.004222427 0.002105883 0.008913944 -0.000592014 0.000185383 -0.011374710 -0.003366180 0.001857892 0.008601507 0.002177028 -0.000584261 0.010789813 -0.001850490 0.000356953 -0.005594323 -0.001088121 -0.000910830 -0.011377408 -0.005577703 -0.002392702 0.002873574 -0.002214283 -0.004698134 -0.002637196 0.003372903 -0.000199192 -0.004465104 0.006271638 0.002173649 0.002772939 -0.004354807 -0.004340522 0.004656990 0.005247504 0.004120549 -0.005013898 0.000210263 0.003783110 0.004638006 0.003179968 -0.000174383 0.006294004 0.002026147 0.000830022 -0.004071377 -0.002862391 0.003733211 -0.003510532 0.000187749 -0.005921035 -0.006838771 0.002785330 -0.003103344 0.001614495 -0.000169625 0.003284674 0.000328001 0.003007178 0.002500084 -0.002185622 -0.001576301 0.002232833 0.000921758 0.001016641 -0.003912873 0.000912582 -0.003053267 -0.000686959 -0.000387717 -0.000947181 0.004921350 0.006236323 0.003220273 -0.007682446 0.006394709 -0.001996881 0.005651519 -0.004366391 0.001394805 -0.005052411 -0.006727052 0.002560371 -0.006635995 0.005474060 -0.002055491 0.004954588 0.005866009 -0.002890632 0.005403681 -0.004892519 0.000740296 -0.005616625 -0.005713429 0.002301974 -0.006007790 0.005011943 -0.001053168 0.005377683 0.005338969 -0.003704647 -0.002728329 0.007108497 -0.002968478 0.005587407 -0.004450300 0.000880080 -0.005379858 -0.005793371 0.000416479 0.005445052 0.006023534 0.003855887 -0.005309742 0.004774237 -0.003606587 -0.004558584 -0.004464150 0.004734980 0.001330396 -0.007495421 -0.003352963 0.004981420 -0.004020187 -0.006999543 -0.002595750 0.002725355 -0.000225493 -0.005099203 -0.005272791 0.028608475 0.005620258 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.873375619379 -722.873397949553 -0.000022330174 -722.873708294751 -0.000310345199 -722.873708263716 0.000000031035 -722.873708983371 -0.000000719655 -722.873709256840 -0.000000273469 -722.873709293399 -0.000000036559 -722.873709293880 -0.000000000481 -722.873709293950 -0.000000000070 -722.873709293919 0.000000000032 -722.873709294 10 7.187166601744e+02 -4.286066471547e+03 1.529964436938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428587. IVT= 212194 IEndB= 212194 NGot= 939524096 MDV= 431192522 LenX= 431192522 LenY= 431128577 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -14.277166 -10.108401 -10.096944 -10.095599 -10.092925 -10.058203 -10.045613 -10.036684 -10.011135 -9.993237 -9.983940 -9.969056 -9.959293 -9.949451 -9.942312 -9.935790 -9.933818 -9.921375 -1.075622 -0.877663 -0.864471 -0.831936 -0.817613 -0.801051 -0.789269 -0.770897 -0.749311 -0.725419 -0.704232 -0.681412 -0.660912 -0.645859 -0.626978 -0.618598 -0.611776 -0.600844 -0.596880 -0.574708 -0.566134 -0.561080 -0.559005 -0.534868 -0.530056 -0.522458 -0.517273 -0.511010 -0.505205 -0.495184 -0.491290 -0.482201 -0.481090 -0.462955 -0.457995 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0.376189 0.385820 0.392353 0.396304 0.416717 0.423003 0.431082 0.439530 0.445873 0.453771 0.460035 0.483841 0.487960 0.495691 0.510832 0.537708 0.615662 0.632930 0.640431 0.667298 0.694342 0.729769 0.735642 0.761827 0.771746 0.784588 0.791381 0.797958 0.818315 0.837052 0.858104 0.863660 0.883156 0.888179 0.899197 0.908351 0.914184 0.923945 0.930445 0.938482 0.943886 0.956422 0.959803 0.963764 0.970954 0.977929 1.022980 1.025303 1.030555 1.039193 1.043479 1.047411 1.054626 1.062926 1.073278 1.078624 1.087056 1.103446 1.109891 1.111761 1.123143 1.127706 1.149413 1.161787 1.181240 1.197386 1.214122 1.229607 1.252555 1.274469 1.317904 1.388170 1.426204 1.480962 22.259244 22.342339 22.395582 22.420018 22.428501 22.441804 22.476043 22.499283 22.523820 22.539691 22.542325 22.559633 22.576071 22.594358 22.612405 22.624866 22.632813 31.307689 22.049999 15.957195 15.955812 15.955910 15.957178 15.956193 15.956287 15.957287 15.958233 15.958080 15.958169 15.957966 15.958106 15.958100 15.958148 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57.411402 57.398377 57.409577 57.403471 57.413751 57.408577 57.407073 57.394932 57.398118 57.394905 57.387866 57.387615 57.379346 57.376422 57.371137 80.068675 7.187166601744D+02 PT4248.900S Thu Sep 7 22:49:26 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 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 1.15945 0.83079 0.83168 0.77058 0.99579 1.00305 1.00041 0.15047 0.15984 0.15320 1.17428 0.81409 0.73503 0.63672 0.93492 0.86669 0.85390 0.27406 0.05834 0.06735 1.17420 0.81420 0.72091 0.63467 0.92806 0.86389 0.90697 0.14295 0.04888 0.18850 1.17425 0.81419 0.72136 0.63825 0.88878 0.88560 0.90132 0.12166 0.14091 0.15763 1.17434 0.81404 0.73986 0.65732 0.92696 0.78058 0.93159 0.10628 0.07734 0.25797 1.17425 0.81422 0.72276 0.61783 0.86926 0.91916 0.89037 0.07292 0.19108 0.13541 1.17429 0.81418 0.74008 0.70959 0.78677 0.94331 0.94714 0.08675 0.16751 0.19583 1.17428 0.81419 0.73867 0.71212 0.88401 0.97232 0.82292 0.14791 0.20868 0.11984 1.17426 0.81418 0.72540 0.60245 0.87986 0.90870 0.88589 0.07406 0.19416 0.14032 1.17426 0.81418 0.72400 0.61227 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240 241 242 243 244 245 246 247 248 249 250 251 252 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 -14.27717 -10.10840 -10.09694 -10.09560 -10.09293 -10.05820 -10.04561 -10.03668 -10.01114 -9.99324 -9.98394 -9.96906 -9.95929 -9.94945 -9.94231 -9.93579 -9.93382 -9.92138 -1.07562 -0.87766 -0.86447 -0.83194 -0.81761 -0.80105 -0.78927 -0.77090 -0.74931 -0.72542 -0.70423 -0.68141 -0.66091 -0.64586 -0.62698 -0.61860 -0.61178 -0.60084 -0.59688 -0.57471 -0.56613 -0.56108 -0.55900 -0.53487 -0.53006 -0.52246 -0.51727 -0.51101 -0.50520 -0.49518 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1.00126 -0.14328 -1.20920 -0.72628 0.35757 0.53943 -0.40580 0.39365 -0.41865 0.29086 -0.55821 0.13282 -0.40427 0.04941 0.05710 0.04061 0.10654 0.17252 0.12104 0.11335 -0.33106 -0.25311 -0.07369 -0.11189 0.11383 0.01271 0.05648 -0.00129 -0.00375 0.01855 -0.00293 -0.02452 -0.01401 -0.03497 0.03184 0.04306 -0.00607 -0.04491 -0.06013 -0.06639 -0.07854 -0.05510 0.03137 -0.00370 -0.00030 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 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 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 1.15952 0.83077 0.83079 0.79166 0.98849 0.99223 0.98975 0.16080 0.19103 0.16406 1.17440 0.81404 0.73656 0.65016 0.90000 0.85382 0.85286 0.20508 0.06342 0.09313 1.17426 0.81422 0.72132 0.65093 0.91815 0.85209 0.90022 0.16172 0.05993 0.16627 1.17431 0.81421 0.72128 0.65371 0.88212 0.88365 0.88416 0.12058 0.14893 0.13764 1.17441 0.81403 0.73984 0.67035 0.92514 0.78845 0.89741 0.11782 0.08587 0.22295 1.17429 0.81424 0.72135 0.63557 0.85980 0.91097 0.88569 0.07069 0.18566 0.14590 1.17429 0.81421 0.73782 0.70949 0.76594 0.94291 0.96523 0.07208 0.17767 0.19814 1.17428 0.81423 0.73734 0.71583 0.91832 0.96459 0.79431 0.17347 0.20333 0.09528 1.17431 0.81422 0.72375 0.61742 0.86749 0.90640 0.87670 0.07251 0.19958 0.13579 1.17430 0.81420 0.72286 0.62652 0.86050 0.91139 0.88068 0.05890 0.18634 0.13754 1.17431 0.81421 0.72338 0.62028 0.86688 0.90841 0.87591 0.07166 0.18931 0.14135 1.17431 0.81422 0.72359 0.62009 0.86259 0.90985 0.87950 0.06505 0.19048 0.14070 1.17431 0.81422 0.72374 0.61920 0.86636 0.90879 0.87634 0.06536 0.18419 0.14152 1.17441 0.81419 0.75521 0.44955 0.83374 0.82103 0.94545 0.08677 0.16201 0.01067 1.17432 0.81424 0.72480 0.61308 0.86308 0.90888 0.87801 0.05769 0.18212 0.13682 1.17431 0.81428 0.72434 0.60814 0.86034 0.91026 0.87885 0.06178 0.17980 0.14415 1.17452 0.81418 0.76528 0.61698 0.85732 0.79596 0.93189 0.22764 0.24022 0.09747 1.17426 0.81436 0.72476 0.68562 0.88254 0.91334 0.90468 0.16461 0.22181 0.20570 0.51094 0.19337 0.51193 0.23329 0.51428 0.26414 0.51438 0.24671 0.51289 0.27301 0.51166 0.25397 0.50910 0.21487 0.51079 0.22185 0.51194 0.25898 0.51592 0.28985 0.50726 0.23119 0.50776 0.22248 0.50774 0.22601 0.50822 0.21526 0.50805 0.22761 0.50823 0.21180 0.51270 0.27075 0.51637 0.31282 0.51267 0.28082 0.51355 0.29811 0.51401 0.30270 0.51332 0.28451 0.51323 0.28665 0.51376 0.29562 0.51369 0.29970 0.51339 0.29197 0.51275 0.22951 0.51322 0.29469 0.51350 0.29925 0.51395 0.28883 0.51415 0.29276 0.50839 0.23388 0.51016 0.25302 0.51064 0.27738 0.51094 0.26790 0.51083 0.28005 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 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 -0.099100 -0.343467 -0.419082 -0.420587 -0.436265 -0.404166 -0.557776 -0.590966 -0.388175 -0.373238 -0.385700 -0.380366 -0.374028 -0.053020 -0.353021 -0.356253 -0.521457 -0.691673 0.295684 0.254781 0.221579 0.238904 0.214106 0.234364 0.276034 0.267360 0.229078 0.194227 0.261546 0.269758 0.266256 0.276520 0.264344 0.279966 0.216548 0.170814 0.206514 0.188338 0.183286 0.202174 0.200116 0.190613 0.186611 0.194646 0.257737 0.192086 0.187245 0.197212 0.193087 0.257730 0.236821 0.211981 0.221162 0.209115 1.00000 7.08694844e+00 -8.18213549e-01 8.26537637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 18.0132 -2.0797 2.1008 18.2542 -23.0024 -99.8230 -103.6929 -10.4341 11.4130 -0.1896 52.5037 -24.3169 -28.1868 -10.4341 11.4130 -0.1896 443.1528 -8.1380 -1.2862 47.9395 -37.7526 61.4124 63.9072 -14.0683 -4.6341 -2.9897 -11521.5798 -1746.3604 -716.1075 -286.2789 167.0104 -88.4965 -0.2200 -66.5472 10.2773 -2491.0924 -2267.6278 -386.5010 -47.5117 -7.1426 -66.7461 0 -722.8737093 3.213E-9 1.6E-5 39.0352207,-18.0790402,-20.9561805,-7.7574946,8.48532,-0.1409783 C01 [X(C17H36N1)] 7.1800392 -0.8368211 0.7691903 @ 0.000075699 -0.000014349 0.000073305 -0.000041687 0.000047301 -0.000045270 0.000024273 -0.000039067 0.000011130 -0.000036235 0.000012500 -0.000005476 0.000001893 -0.000015324 -0.000035179 0.000012091 0.000005980 0.000019363 -0.000053469 -0.000026223 -0.000021617 0.000025849 0.000013542 -0.000057529 0.000009495 -0.000012548 -0.000010913 0.000010861 0.000001746 0.000018297 -0.000002684 -0.000006070 -0.000019723 -0.000009609 -0.000009676 0.000015725 0.000012481 0.000003185 -0.000018921 0.000013561 -0.000002100 0.000047336 -0.000003753 -0.000003794 0.000011105 0.000001236 -0.000001288 -0.000009311 -0.000004436 -0.000009454 -0.000003164 -0.000003157 -0.000001392 0.000004724 -0.000002112 -0.000009415 0.000013561 -0.000003344 0.000002487 0.000008406 -0.000022666 0.000007129 -0.000013901 0.000003394 0.000011133 -0.000012658 0.000007759 0.000001807 -0.000001521 0.000004618 0.000000515 -0.000008567 -0.000002189 0.000002779 0.000002223 -0.000004264 0.000005193 0.000005982 -0.000001628 -0.000003402 -0.000008538 -0.000001216 -0.000004682 -0.000001639 0.000003353 0.000007522 0.000009536 0.000019032 -0.000001100 0.000009814 0.000007518 0.000006071 0.000008868 -0.000008669 0.000002612 0.000013893 -0.000007441 0.000006296 0.000017339 -0.000010885 -0.000005177 0.000017595 -0.000000173 0.000001198 -0.000003756 -0.000006205 0.000010312 -0.000009433 -0.000002792 -0.000003454 -0.000000582 0.000001098 -0.000000716 0.000001264 -0.000004203 0.000006938 -0.000001031 0.000002067 -0.000001318 -0.000005344 0.000000264 -0.000002231 -0.000000046 0.000003386 0.000004413 -0.000000747 -0.000003479 0.000005589 -0.000001204 0.000000446 -0.000005747 -0.000002212 -0.000009438 0.000022621 0.000002598 0.000001316 -0.000005425 -0.000001224 -0.000000258 0.000002828 0.000002218 0.000003291 -0.000003475 -0.000004505 -0.000003310 0.000004467 -0.000001393 0.000005637 0.000000821 -0.000005911 0.000000242 -0.000001790 0.000002972 0.000000533 -0.000007199 0.000001509 -0.000000062 -0.000001820 -0.000009531 -0.000002031 0.000001250 0.000002084 218.1885999999999 AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000169387 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C17H36N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1885999999999 1 1 AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7009.inp" -scrdir="/scratch/" chk=000169387-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 000169387 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000175 0.000030 0.093090 0.023562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.632467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.5116581022 252 576 252 72 72 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 54 54 54 1.00e+00 60 F C17H36N(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 0 218.1885999999999 AuxInfo=1/0/N:18,17,7,8,16,14,15,13,12,11,10,9,6,4,3,5,2,1/E:(3,4)/CRV:2.3,6.3,18.4/rA:54N4CCCCCCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s1;s4;s1;s1;s6;s9;s10;s11;s12;s5;s13;s15;s14;s16;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6077731 0.0968857 0.0900224 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= 16290 NPrTT= 79092 LenC2= 12891 LenP2D= 38980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.23D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 239 239 239 239 239 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -722.396452926041 -722.523412109729 -0.126959183688 -722.845697137340 -0.322285027611 -722.861757278961 -0.016060141621 -722.871875228940 -0.010117949979 -722.873427634188 -0.001552405247 -722.873472670602 -0.000045036414 -722.873682905203 -0.000210234602 -722.873683503142 -0.000000597939 -722.873683609533 -0.000000106391 -722.873683694631 -0.000000085098 -722.873683695822 -0.000000001191 -722.873683695915 -0.000000000094 -722.873683695941 -0.000000000026 -722.873683696 14 7.187167316430e+02 -4.286066581845e+03 1.529964508404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429019. IVT= 212626 IEndB= 212626 NGot= 939524096 MDV= 431192090 LenX= 431192090 LenY= 431128145 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= 31878 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516231997. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.84D+02 6.21D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.11D+01 1.16D+00. 162 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 5.05D-02 2.02D-02. 161 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.88D-06 2.44D-04. 49 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.53D-10 9.25D-07. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.03D-15 5.96D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 699 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.749 10.596 173.210 -8.250 -3.396 173.197 281.593 7.184 275.095 -17.019 -6.540 307.047 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4107.100S Thu Sep 7 23:06:50 2017 -14.27716 -10.10840 -10.09694 -10.09559 -10.09292 -10.05820 -10.04561 -10.03668 -10.01114 -9.99324 -9.98394 -9.96906 -9.95929 -9.94945 -9.94231 -9.93579 -9.93382 -9.92137 -1.07562 -0.87766 -0.86447 -0.83193 -0.81761 -0.80105 -0.78927 -0.77090 -0.74931 -0.72542 -0.70423 -0.68141 -0.66091 -0.64586 -0.62698 -0.61860 -0.61178 -0.60084 -0.59688 -0.57471 -0.56613 -0.56108 -0.55900 -0.53487 -0.53006 -0.52246 -0.51727 -0.51101 -0.50520 -0.49518 -0.49129 -0.48220 -0.48109 -0.46295 -0.45799 -0.45513 -0.44121 -0.43919 -0.42987 -0.41351 -0.41070 -0.40706 -0.38960 -0.38843 -0.38552 -0.37097 -0.37008 -0.36626 -0.35288 -0.34902 -0.33566 -0.32999 -0.32167 -0.31605 -0.19150 -0.11351 -0.08266 -0.08038 -0.07475 -0.07291 -0.05193 -0.04954 -0.04503 -0.02381 -0.01943 -0.01136 -0.00931 -0.00284 0.00091 0.00844 0.01519 0.02110 0.02746 0.03250 0.03857 0.04232 0.04496 0.04947 0.05059 0.05664 0.05854 0.05864 0.06776 0.07479 0.07696 0.08375 0.08457 0.08876 0.09898 0.10079 0.10280 0.10663 0.10801 0.11076 0.11612 0.12059 0.12651 0.12912 0.13277 0.13518 0.13776 0.14068 0.14345 0.14850 0.15406 0.15612 0.15742 0.15909 0.16756 0.17282 0.17823 0.18530 0.18644 0.18968 0.19387 0.20163 0.20467 0.21173 0.22227 0.22828 0.23290 0.23507 0.23584 0.24090 0.24729 0.24970 0.25139 0.25504 0.26317 0.27711 0.28030 0.28552 0.29665 0.30671 0.31294 0.31823 0.32467 0.33341 0.33766 0.34573 0.35943 0.37119 0.37619 0.38582 0.39235 0.39630 0.41672 0.42300 0.43109 0.43953 0.44587 0.45377 0.46004 0.48384 0.48796 0.49569 0.51084 0.53771 0.61566 0.63293 0.64045 0.66730 0.69435 0.72977 0.73564 0.76183 0.77175 0.78459 0.79138 0.79796 0.81832 0.83705 0.85811 0.86366 0.88316 0.88818 0.89920 0.90835 0.91419 0.92395 0.93045 0.93848 0.94389 0.95642 0.95980 0.96377 0.97095 0.97793 1.02298 1.02530 1.03056 1.03919 1.04348 1.04741 1.05463 1.06293 1.07328 1.07862 1.08706 1.10345 1.10989 1.11176 1.12314 1.12770 1.14941 1.16179 1.18124 1.19738 1.21413 1.22961 1.25256 1.27447 1.31790 1.38817 1.42620 1.48096 22.25925 22.34234 22.39558 22.42002 22.42850 22.44181 22.47604 22.49928 22.52382 22.53969 22.54233 22.55963 22.57607 22.59436 22.61241 22.62487 22.63281 31.30769 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 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 -0.099074 -0.343486 -0.419135 -0.420608 -0.436274 -0.404174 -0.557745 -0.590951 -0.388167 -0.373240 -0.385683 -0.380358 -0.374016 -0.053023 -0.353015 -0.356251 -0.521451 -0.691681 0.295698 0.254787 0.221585 0.238927 0.214118 0.234377 0.276037 0.267370 0.229082 0.194226 0.261544 0.269743 0.266247 0.276517 0.264336 0.279957 0.216546 0.170819 0.206510 0.188333 0.183280 0.202168 0.200111 0.190607 0.186606 0.194641 0.257726 0.192082 0.187242 0.197211 0.193087 0.257721 0.236825 0.211982 0.221165 0.209116 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 -0.099074 0.206999 0.041377 0.027887 0.107133 0.019134 0.239789 0.229859 -0.000802 0.021604 -0.000236 0.010361 0.007230 0.204703 0.026309 0.034047 -0.026905 -0.049417 1.00000 -7.18340625e+00 9.10496273e-01 6.43954919e-01 2.17749305e+02 1.05957781e+01 1.73210008e+02 -8.25030505e+00 -3.39557381e+00 1.73197290e+02 -10.9262 -3.3958 -0.0007 0.0006 0.0011 4.7767 9.9809 22.7964 23.8300 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0973 20.7331 23.0562 34.9990 44.6139 64.1848 72.6710 80.0097 88.9664 96.0881 114.5245 119.8991 133.2566 145.0705 162.2671 180.1615 212.4079 218.6464 235.7536 239.2177 250.9840 263.0401 287.5596 331.2195 344.0321 349.0201 371.5501 392.2831 425.4812 436.8893 461.4762 472.9303 501.3907 520.3440 642.1392 717.1992 719.0483 724.1976 736.5192 749.8661 773.0693 806.8453 824.8227 840.7357 865.7263 889.6642 894.7283 899.9423 936.2116 948.9024 956.8649 980.5464 984.5031 993.5801 1004.4893 1009.7293 1015.1587 1026.1714 1031.9872 1041.0336 1065.6788 1072.1782 1080.3113 1082.2842 1087.8936 1098.9273 1111.8618 1127.7389 1138.3402 1158.1485 1183.7179 1197.7649 1205.7474 1208.2304 1215.6286 1231.8356 1246.7871 1253.0554 1269.0038 1275.1006 1279.8504 1285.0273 1287.5628 1289.2629 1295.6823 1297.5028 1303.2685 1314.8337 1318.1140 1327.2081 1346.4801 1348.0483 1351.7949 1353.7955 1355.9276 1359.3400 1371.3562 1390.6217 1423.8780 1434.5779 1445.5433 1456.9414 1458.6682 1459.0935 1462.0126 1463.0290 1464.7506 1467.1924 1469.5755 1471.1138 1475.1984 1476.7226 1478.3427 1481.6821 1482.7579 1487.7303 1488.9982 1493.1732 1499.6705 1654.5648 2937.3786 2947.7054 2949.8612 2951.9160 2955.2326 2960.2184 2961.7932 2967.5847 2974.1020 2980.0161 2983.5116 2987.6258 2992.6858 2997.2861 3002.0693 3013.6270 3014.7588 3015.5700 3024.9065 3026.4039 3030.9990 3032.7883 3040.7595 3046.0002 3058.8457 3069.8606 3075.0727 3091.2145 3099.5735 3099.9813 3127.8190 3137.8943 3143.2367 3151.5174 3155.6657 3213.6693 3.6520 3.1125 2.1941 2.4817 3.5022 2.9148 1.8927 2.3690 2.4340 2.4715 2.0623 2.4635 2.1123 2.0253 2.4651 2.6272 2.9103 1.2175 1.1087 2.5238 1.6791 2.5139 1.3022 2.6260 2.3328 2.4814 3.0610 2.3353 2.6213 2.6053 2.5637 2.7112 2.1436 2.3303 1.9259 1.0873 1.1018 1.1303 1.3882 1.7145 1.3245 1.2804 2.8520 1.4632 2.1410 1.8679 1.8454 1.7034 1.7848 1.9796 1.3915 2.1240 3.1190 2.5060 1.2736 1.2875 1.3074 2.3761 2.9689 1.5637 2.7242 1.6674 2.1969 2.0633 1.3637 2.5198 1.7942 1.9826 1.9194 1.6484 1.7994 1.6823 1.4844 1.4721 1.4920 1.4227 1.3479 1.3058 1.2686 1.2436 1.0408 1.2437 1.1576 1.1282 1.1119 1.1380 1.2103 1.3514 1.1931 1.2720 1.4368 1.3368 1.3448 1.6639 1.6144 1.5269 1.3516 1.2152 1.1458 1.1505 1.1589 1.0725 1.0735 1.0751 1.0795 1.0694 1.0793 1.0852 1.0797 1.0804 1.0597 1.0764 1.0433 1.0722 1.0845 1.0817 1.0877 1.0792 1.0585 4.3987 1.0619 1.0592 1.0591 1.0598 1.0608 1.0620 1.0653 1.0598 1.0361 1.0643 1.0940 1.0926 1.0943 1.0621 1.0999 1.0622 1.0854 1.0749 1.1006 1.0339 1.0338 1.1027 1.1037 1.1003 1.1009 1.1007 1.0993 1.1036 1.1046 1.0637 1.0952 1.1049 1.1047 1.1042 1.1046 1.1148 0.0002 0.0008 0.0007 0.0018 0.0041 0.0071 0.0059 0.0089 0.0114 0.0134 0.0159 0.0209 0.0221 0.0251 0.0382 0.0502 0.0774 0.0343 0.0363 0.0851 0.0623 0.1025 0.0634 0.1697 0.1627 0.1781 0.2490 0.2117 0.2796 0.2930 0.3217 0.3573 0.3175 0.3717 0.4679 0.3295 0.3356 0.3493 0.4437 0.5680 0.4664 0.4911 1.1432 0.6094 0.9454 0.8711 0.8704 0.8128 0.9217 1.0502 0.7506 1.2032 1.7812 1.4576 0.7572 0.7734 0.7938 1.4742 1.8629 0.9985 1.8228 1.1293 1.5106 1.4240 0.9509 1.7929 1.3068 1.4856 1.4654 1.3027 1.4855 1.4220 1.2715 1.2662 1.2991 1.2719 1.2345 1.2080 1.2036 1.1913 1.0045 1.2100 1.1307 1.1049 1.0998 1.1287 1.2112 1.3765 1.2213 1.3201 1.5348 1.4312 1.4478 1.7967 1.7488 1.6623 1.4976 1.3846 1.3686 1.3950 1.4268 1.3413 1.3457 1.3486 1.3595 1.3486 1.3643 1.3763 1.3739 1.3776 1.3587 1.3830 1.3434 1.3868 1.4048 1.4106 1.4209 1.4176 1.4026 7.0948 5.3982 5.4227 5.4298 5.4410 5.4582 5.4829 5.5057 5.4988 5.3997 5.5687 5.7375 5.7460 5.7743 5.6219 5.8404 5.6839 5.8122 5.7593 5.9333 5.5795 5.5959 5.9760 6.0128 6.0148 6.0692 6.1114 6.1246 6.2135 6.2526 6.0226 6.3130 6.4101 6.4308 6.4615 6.4809 6.7837 1.7144 0.6206 0.5503 0.4084 0.2715 0.1501 0.1845 0.0787 0.1624 1.2452 0.0532 0.3078 0.0622 0.0907 0.0976 0.1979 0.3806 0.2560 0.0037 1.0042 0.1661 0.5869 0.0421 0.7289 0.4615 0.0345 0.2659 0.4940 0.6210 1.7567 2.5250 1.6874 2.2865 0.7633 2.6315 19.8653 4.4654 6.3685 2.3815 1.1790 3.1210 4.8657 60.7425 7.1480 0.9264 8.1828 16.4490 12.0023 8.6450 8.8738 1.4289 4.9517 3.4613 8.3627 103.2645 0.4209 2.6352 2.2418 0.7256 0.8957 1.4320 2.3014 0.0647 0.4480 1.6492 7.0952 11.3182 1.6399 1.0177 0.5467 0.3906 4.1767 3.8195 6.6798 1.5182 0.7459 1.0507 0.5105 3.0879 1.5501 0.4106 2.8668 0.4555 3.4040 2.1579 1.6063 3.1671 3.7030 5.9683 5.6169 1.3603 0.0561 1.4809 0.5955 1.0690 2.8398 1.4286 11.3102 24.1706 11.8288 27.3289 0.3405 0.1042 0.2730 8.8077 1.7782 5.5045 9.5808 15.1405 0.7178 10.3720 1.3030 12.8507 4.8203 1.7199 15.9295 63.9779 18.7577 53.1901 2.1746 33.0069 4.9002 4.0748 0.6816 2.1019 20.2913 71.0596 133.0548 37.8377 25.7900 11.8766 10.2642 7.1750 18.5514 1.1518 9.8590 6.4026 1.7378 9.8568 5.5823 3.8822 4.2346 151.5361 123.5411 32.6139 88.8357 48.4280 1.4870 11.8715 3.7196 4.1938 3.6867 6.5572 2.6532 5.2851 5.3077 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 0.08 0.04 0.02 0.02 0.00 0.00 -0.02 -0.02 -0.01 -0.06 -0.04 -0.02 0.12 0.05 0.02 -0.05 -0.08 -0.02 0.07 0.09 0.05 0.13 0.01 0.00 -0.03 -0.10 -0.03 -0.04 -0.08 -0.03 -0.04 -0.10 -0.02 -0.06 -0.03 -0.01 -0.06 -0.04 0.00 0.14 0.00 0.00 -0.09 0.07 0.01 -0.10 0.06 0.02 0.13 -0.03 -0.01 -0.14 0.19 0.04 0.04 -0.04 -0.01 0.00 0.03 0.01 -0.04 0.01 -0.01 -0.01 -0.05 -0.01 -0.07 -0.02 -0.01 -0.08 -0.05 -0.02 0.15 0.07 0.03 0.09 0.06 0.03 -0.07 -0.09 -0.02 -0.03 -0.07 -0.02 0.11 0.12 0.06 0.04 0.09 0.04 0.03 0.12 0.06 0.10 0.01 0.00 0.17 0.03 0.01 0.13 -0.04 -0.02 -0.03 -0.11 -0.04 -0.03 -0.11 -0.01 -0.04 -0.07 -0.05 -0.05 -0.07 -0.01 -0.05 -0.14 0.02 -0.01 -0.13 -0.06 -0.04 0.02 -0.06 -0.09 0.00 0.03 -0.09 -0.11 0.06 -0.01 -0.08 -0.07 0.18 -0.02 -0.02 -0.06 0.14 -0.06 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