Gaussian 09 GINC-KIMIK2124 CBGUSER 000078574 EM64L-G09RevD.01 13-Jun-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 306.2108999999998 1 1 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18490.inp" -scrdir="/scratch/" chk=000078574.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078574 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 17 14 19 7 8 9 6 16 10 25 26 11 27 28 12 13 29 30 31 32 15 14 33 16 16 34 18 35 36 21 37 38 20 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.4271 1.4275 1.3631 1.4259 1.3625 1.4261 1.467 1.4694 1.3986 1.0912 1.3811 1.5246 1.0964 1.097 1.5245 1.0976 1.0933 1.395 1.3948 1.0947 1.0968 1.0968 1.0945 1.395 1.3949 1.0865 1.395 1.395 1.0872 1.522 1.0959 1.0978 1.526 1.0972 1.0974 1.5222 1.0977 1.096 1.5261 1.0973 1.0971 1.5202 1.0962 1.0964 1.5204 1.0961 1.0962 1.0948 1.0945 1.0947 1.0947 1.0944 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 10 12 14 7 7 8 4 4 4 10 10 25 4 4 4 11 11 27 4 4 12 1 1 1 7 7 29 1 1 1 8 8 31 2 2 9 9 9 14 3 3 13 12 12 16 5 5 14 2 2 2 18 18 35 17 17 17 21 21 37 3 3 3 20 20 39 19 19 19 22 22 41 18 18 18 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 1 2 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 17 19 8 9 9 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 7 29 30 29 30 30 8 31 32 31 32 32 9 15 15 14 33 33 13 16 16 16 34 34 14 15 15 18 35 36 35 36 36 21 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 110.5986 116.9965 117.0222 115.1941 119.9169 118.1614 109.7435 111.3202 109.2465 108.6183 109.1203 108.7555 109.7381 108.0522 113.6622 109.3479 108.8273 107.1162 120.5959 119.4083 119.9957 110.5123 107.9287 109.3838 109.9553 111.3376 107.6181 110.4603 109.4781 107.836 111.3582 109.9376 107.6649 120.8941 119.0943 120.0116 120.0056 121.2319 118.7443 119.3569 120.6451 119.998 119.9792 120.423 119.5954 120.5474 119.4428 120.0098 108.8505 108.8243 110.6975 110.1724 109.5756 108.7121 111.6796 109.4402 109.1704 110.3362 110.2199 105.8186 108.8484 110.7016 108.8143 109.5983 110.1684 108.7012 111.6666 109.1889 109.437 110.2165 110.3166 105.8414 111.506 109.8464 109.8892 109.2504 109.0237 107.2223 111.4918 109.8499 109.9016 109.247 109.0267 107.2213 111.0043 110.2654 110.9808 108.0869 108.3087 108.0894 110.9849 110.2599 111.0065 108.0894 108.3174 108.077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A97 A98 6 6 5 5 16 16 20 20 -1 -2 179.9962 estimate D2E/DX2|estimate D2E/DX2 179.9898 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 11 11 11 10 10 10 17 17 12 12 12 19 19 14 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 2 2 9 9 9 9 33 33 3 3 13 13 12 12 34 34 2 2 2 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 20 20 20 45 45 45 46 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 10 10 10 11 11 11 12 12 17 17 17 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 7 29 30 8 31 32 9 15 18 35 36 13 16 20 39 40 10 25 26 10 25 26 11 27 28 11 27 28 12 13 12 13 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 15 2 15 14 33 14 33 16 34 16 34 3 16 3 16 5 15 5 15 5 14 5 14 21 37 38 21 37 38 21 37 38 23 43 44 23 43 44 23 43 44 22 41 42 22 41 42 22 41 42 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 62.7382 -176.9944 -60.182 -62.7294 60.2458 177.1129 -119.9874 59.9983 150.8154 -89.094 30.3207 59.9926 -120.0071 150.8185 30.2946 -89.1029 49.335 169.6133 -70.2639 -159.9197 -39.6414 80.4813 -49.3562 69.7973 -171.4666 159.3586 -81.4879 37.2482 150.1042 -29.8964 -60.0004 119.999 -54.4553 -173.5011 67.3201 -176.3618 64.5924 -54.5864 65.2208 -53.825 -173.0038 54.4317 -67.4417 173.3195 -63.9224 174.2042 54.9654 179.3799 57.5066 -61.7322 -0.0003 -179.9858 -179.9997 0.0147 -179.9885 -1.5621 0.011 178.4373 179.9832 0.5435 -0.031 -179.4706 179.9799 -0.0204 1.5146 -178.4857 0.0199 -179.9962 -179.9798 0.0041 -179.9943 0.0216 -0.5501 179.4659 -179.3467 58.1805 -57.2077 61.4004 -61.0724 -176.4606 -58.163 179.3642 63.976 178.2336 -60.5035 57.2276 -59.808 61.4549 179.186 56.6996 177.9625 -64.3064 -179.3453 -57.2064 58.2176 -58.144 63.9949 179.4189 61.4177 -176.4433 -61.0194 178.236 -60.5123 57.2271 56.6896 177.9412 -64.3193 -59.8322 61.4194 179.1589 -60.318 179.9289 60.1878 178.0729 58.3198 -61.4213 61.1917 -58.5614 -178.3024 60.1786 179.9188 -60.3425 -61.4234 58.3168 178.0555 -178.3033 -58.5631 61.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 312 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 16318 LenP2D= 49118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.96D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00380 0.00422 0.00428 0.00471 0.00496 0.00498 0.00603 0.00764 0.01134 0.01380 0.01537 0.01762 0.02025 0.02053 0.02125 0.02153 0.02159 0.02168 0.02195 0.02252 0.02349 0.02594 0.02690 0.03413 0.03666 0.03671 0.03741 0.03773 0.04382 0.04914 0.04917 0.04931 0.04943 0.05018 0.05221 0.05426 0.05497 0.05572 0.05575 0.05602 0.05602 0.05634 0.05666 0.05676 0.05905 0.06337 0.06412 0.07387 0.08108 0.08154 0.08274 0.08289 0.08879 0.09061 0.09105 0.09324 0.09826 0.10858 0.11245 0.11326 0.11568 0.11660 0.12031 0.12042 0.12142 0.12144 0.13279 0.13618 0.13844 0.15974 0.15994 0.16000 0.16001 0.16001 0.16006 0.16035 0.16117 0.16591 0.17186 0.21622 0.21890 0.21896 0.21933 0.21944 0.22139 0.22740 0.22941 0.23224 0.24205 0.24528 0.24897 0.25335 0.25625 0.25721 0.28436 0.29450 0.29772 0.29809 0.30092 0.30166 0.30341 0.30532 0.30848 0.32878 0.33909 0.33935 0.33961 0.33963 0.33986 0.33990 0.34008 0.34021 0.34041 0.34082 0.34091 0.34107 0.34116 0.34117 0.34140 0.34161 0.34202 0.34266 0.34274 0.34274 0.34278 0.34283 0.34299 0.34308 0.34395 0.34519 0.34767 0.35187 0.35274 0.36774 0.40229 0.40252 0.41578 0.42090 0.43197 0.44595 0.45641 0.46532 0.47302 0.48898 0.52076 0.52818 0.54971 0.69246 1.50955 RFO step: Lambda=-9.97663737D-08. 1 2 3 0.00189129 0.00000202 0.00000000 0.00000107 0.00000060 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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0.00024 0.00018 0.00023 0.00031 0.00025 0.00030 0.00037 0.00032 -0.00181 -0.00173 -0.00178 -0.00166 -0.00158 -0.00162 -0.00192 -0.00184 -0.00189 -0.00038 -0.00034 -0.00033 -0.00046 -0.00042 -0.00041 -0.00052 -0.00048 -0.00047 0.00002 -0.00002 -0.00009 0.00000 -0.00004 -0.00011 -0.00007 -0.00011 -0.00017 0.00058 0.00067 0.00069 0.00061 0.00069 0.00072 0.00057 0.00066 0.00068 2.76059 2.77688 2.62433 2.82212 2.59220 2.83499 2.81749 2.82933 2.59803 2.21424 2.54942 2.93140 2.08061 2.09299 2.91042 2.09467 2.06941 2.78363 2.71562 2.08190 2.09964 2.09739 2.08069 2.62878 2.64117 2.06022 2.73261 2.71170 2.06272 2.88703 2.09543 2.09591 2.92864 2.09160 2.09133 2.88456 2.09390 2.09379 2.92873 2.09024 2.09023 2.91666 2.09506 2.09490 2.91694 2.09532 2.09541 2.08923 2.08606 2.08931 2.08887 2.08618 2.08892 1.91477 2.07567 2.08755 1.94063 2.13299 2.19685 1.90994 1.93085 1.91405 1.88472 1.91429 1.90975 1.93508 1.85885 1.92535 1.89760 1.93331 1.91189 2.13850 2.09195 2.05234 1.95047 1.85162 1.92763 1.91365 1.90993 1.90956 1.92711 1.92712 1.84545 1.92484 1.92449 1.91340 2.03149 2.14955 2.10035 2.14088 2.07541 2.06351 2.21250 2.00517 2.06515 2.10016 2.11099 2.07134 2.06477 2.11126 2.10716 1.87683 1.89626 1.89094 1.94340 1.94312 1.91169 1.94366 1.91161 1.90782 1.91125 1.91323 1.87499 1.87454 1.88642 1.88602 1.94964 1.94723 1.91739 1.93995 1.90986 1.90881 1.91560 1.91534 1.87305 1.95484 1.91337 1.91199 1.90978 1.91021 1.86130 1.95413 1.91359 1.91372 1.90939 1.90891 1.86180 1.94053 1.93768 1.94043 1.87998 1.88263 1.87995 1.94060 1.93730 1.94047 1.88028 1.88212 1.88045 3.11494 3.14248 1.04599 3.13095 -1.08459 -1.03460 1.09864 -3.11616 -3.05016 0.02720 3.10825 -1.06947 1.00612 0.03467 -3.13687 3.11107 1.00499 -1.06914 0.94606 3.02057 -1.15449 -2.35698 -0.28246 1.82566 -0.96290 1.09867 -3.11111 2.34732 -1.87430 0.19911 2.78836 -0.32234 -0.53926 2.63323 -0.99955 -3.04752 1.14116 -3.10244 1.13278 -0.96172 1.10085 -0.94712 -3.04162 0.99880 -1.13579 3.03178 -1.03907 3.10952 0.99391 -3.14078 1.00781 -1.10780 -0.05948 -3.13877 3.05188 -0.02741 3.14019 -0.09135 0.02799 3.07963 -3.06210 0.03874 0.01282 3.11366 3.09737 -0.01336 0.04514 -3.06559 0.02677 -3.11691 3.14111 -0.00257 -3.14121 0.00252 0.04021 -3.09923 -3.11422 1.05231 -0.99762 1.09349 -1.02317 -3.07309 -1.04538 3.12115 1.07122 -3.13585 -1.01246 1.02436 -1.01898 1.10441 3.14123 1.03390 -3.12590 -1.08908 3.14013 -1.02452 1.02263 -1.07741 1.04112 3.08828 1.07634 -3.08831 -1.04116 -3.13852 -1.01595 1.02261 1.02950 -3.13112 -1.09256 -1.02485 1.09772 3.13628 -1.05170 3.13879 1.04619 3.10603 1.01334 -1.07926 1.07229 -1.02040 -3.11300 1.04904 -3.14128 -1.04829 -1.07595 1.01691 3.10990 -3.10933 -1.01646 1.07653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000012 0.007953 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.637207e-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 2 2 3 3 4 4 4 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 11 12 17 14 19 7 8 9 6 16 10 25 26 11 27 28 12 13 29 30 31 32 15 14 33 16 16 34 18 35 36 21 37 38 20 39 40 22 41 42 23 43 44 24 45 46 47 48 49 50 51 52 1.4608 1.4695 1.3887 1.4934 1.3718 1.5003 1.491 1.4973 1.3749 1.1717 1.349 1.5512 1.101 1.1076 1.5401 1.1084 1.0951 1.473 1.437 1.1017 1.1111 1.1099 1.1011 1.3911 1.3976 1.0902 1.446 1.435 1.0916 1.5278 1.1088 1.1091 1.5497 1.1069 1.1067 1.5264 1.108 1.108 1.5498 1.1061 1.1061 1.5434 1.1087 1.1086 1.5436 1.1088 1.1088 1.1056 1.1039 1.1056 1.1054 1.104 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 = 0.0001|-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 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 10 12 14 7 7 8 4 4 4 10 10 25 4 4 4 11 11 27 4 4 12 1 1 1 7 7 29 1 1 1 8 8 31 2 2 9 9 9 14 3 3 13 12 12 16 5 5 14 2 2 2 18 18 35 17 17 17 21 21 37 3 3 3 20 20 39 19 19 19 22 22 41 18 18 18 23 23 43 20 20 20 24 24 45 21 21 21 47 47 48 22 22 22 50 50 51 1 2 3 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 17 19 8 9 9 10 25 26 25 26 26 11 27 28 27 28 28 12 13 13 7 29 30 29 30 30 8 31 32 31 32 32 9 15 15 14 33 33 13 16 16 16 34 34 14 15 15 18 35 36 35 36 36 21 37 38 37 38 38 20 39 40 39 40 40 22 41 42 41 42 42 23 43 44 43 44 44 24 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 109.6973 118.9408 119.6131 111.1936 122.203 125.8642 109.4376 110.6275 109.6672 107.9881 109.6716 109.4234 110.8767 106.5075 110.3008 108.7314 110.7655 109.5476 122.5378 119.8576 117.5815 111.7465 106.0896 110.4457 109.6491 109.4352 109.4068 110.4229 110.4119 105.734 110.2893 110.2638 109.6256 116.4029 123.1503 120.3438 122.6694 118.9178 118.221 126.7594 114.8902 118.3292 120.3394 120.9426 118.6774 118.3122 120.9696 120.7181 107.5221 108.6392 108.3492 111.3546 111.3315 109.5406 111.3767 109.5177 109.3083 109.5049 109.6218 107.4255 107.4003 108.0814 108.0549 111.6998 111.5727 109.8705 111.1438 109.4269 109.3765 109.7556 109.7407 107.3154 112.0053 109.6289 109.5529 109.4175 109.4448 106.6449 111.9696 109.6414 109.6453 109.3944 109.3728 106.6737 111.1893 111.0169 111.1799 107.7124 107.868 107.7116 111.189 110.9931 111.1868 107.7308 107.839 107.7404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 6 5 16 20 -1 178.489 -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 11 11 11 10 10 10 17 17 12 12 12 19 19 14 14 14 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 13 13 4 4 12 12 2 2 9 9 9 9 33 33 3 3 13 13 12 12 34 34 2 2 2 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 19 19 19 41 41 41 42 42 42 18 18 18 43 43 43 44 44 44 20 20 20 45 45 45 46 46 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 10 10 10 11 11 11 12 12 17 17 17 14 14 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 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 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 7 29 30 8 31 32 9 15 18 35 36 13 16 20 39 40 10 25 26 10 25 26 11 27 28 11 27 28 12 13 12 13 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 15 2 15 14 33 14 33 16 34 16 34 3 16 3 16 5 15 5 15 5 14 5 14 21 37 38 21 37 38 21 37 38 23 43 44 23 43 44 23 43 44 22 41 42 22 41 42 22 41 42 24 45 46 24 45 46 24 45 46 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 59.9546 179.416 -62.1204 -59.2905 62.9432 -178.5564 -174.7995 1.5138 178.1365 -61.2339 57.698 2.0469 -179.6693 178.2525 57.5939 -61.255 54.1888 173.0544 -66.1569 -135.1276 -16.2621 104.5266 -55.1337 62.998 -178.2045 134.5978 -107.2705 11.5269 159.7918 -18.4166 -30.9421 150.8494 -57.286 -174.6246 65.3675 -177.7744 64.887 -55.1209 63.057 -54.2816 -174.2895 57.2097 -65.0961 173.6919 -59.5623 178.1319 56.9199 -179.9882 57.7061 -63.506 -3.3387 -179.7623 174.9083 -1.5153 179.875 -5.2502 1.579 176.4538 -175.4797 2.1738 0.6938 178.3473 177.4465 -0.7848 2.5378 -175.6935 1.5505 -178.5507 179.9885 -0.1128 -179.964 0.14 2.3299 -177.5661 -178.4698 60.2543 -57.1876 62.6286 -58.6473 -176.0892 -59.9345 178.7895 61.3476 -179.68 -58.0232 58.6814 -58.3965 63.2603 179.9648 59.2209 -179.1223 -62.4177 180.0199 -58.6018 58.694 -61.6358 59.7425 177.0383 61.7802 -176.8415 -59.5457 -179.8024 -58.1901 58.61 59.012 -179.3758 -62.5757 -58.69 62.9223 179.7224 -60.2591 179.8405 59.9474 177.9628 58.0624 -61.8307 61.4416 -58.4588 -178.3519 60.0718 -180.0207 -60.1025 -61.6823 58.2252 178.1433 -178.1841 -58.2766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2108999999998 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2886291 0.1119585 0.0923937 -14.16559 -10.14072 -10.13428 -10.11451 -10.10366 -10.07605 -10.06843 -10.06050 -10.05902 -10.05441 -10.05081 -10.04437 -10.04367 -9.99398 -9.98880 -9.98217 -9.97858 -9.95760 -9.95566 -1.28255 -1.13658 -1.12179 -1.06966 -1.01501 -0.99246 -0.91457 -0.86107 -0.83625 -0.83120 -0.82457 -0.81122 -0.77793 -0.76203 -0.73974 -0.73395 -0.71703 -0.68682 -0.67925 -0.66888 -0.64948 -0.64776 -0.64364 -0.62365 -0.62064 -0.61385 -0.60008 -0.59511 -0.57717 -0.56654 -0.56294 -0.56116 -0.55388 -0.54867 -0.54601 -0.53827 -0.52597 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0.00071 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 1 -2.2970 2.6995 0.8320 3.6408 -98.1363 -118.6238 -133.7422 6.1374 -2.1511 -5.2343 18.6978 -1.7897 -16.9081 6.1374 -2.1511 -5.2343 -70.7987 72.4547 -38.2495 -28.4425 29.3973 29.0871 5.7111 -1.9358 -6.4570 20.3011 -10026.5337 -3518.1798 -1208.3619 151.6470 -135.8639 46.3728 -142.2386 16.6418 -28.8578 -2404.5384 -1931.2813 -731.8850 18.4196 70.5302 -72.9145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2954980 0.1057297 0.0792058 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= 278 278 278 278 278 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 101164 LenC2= 15886 LenP2D= 47787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 274 274 275 276 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1090.37761910478 -1090.25874825182 0.118870852964 -1090.25879319483 -0.000044943016 -1086.93121720580 3.327575989028 -1090.82387854847 -3.892661342668 -1090.82939881277 -0.005520264300 -1090.85408845653 -0.024689643755 -1090.85625771031 -0.002169253781 -1090.85698453322 -0.000726822911 -1090.85732068290 -0.000336149680 -1090.85735477619 -0.000034093287 -1090.85736769700 -0.000012920813 -1090.85758440492 -0.000216707916 -1090.85758143807 0.000002966847 -1090.85758457347 -0.000003135399 -1090.85758378986 0.000000783609 -1090.85758576558 -0.000001975723 -1090.85758597187 -0.000000206288 -1090.85758597290 -0.000000001030 -1090.85758597309 -0.000000000183 -1090.85758597314 -0.000000000055 -1090.85758597 21 1.087363296293e+03 -6.698096375353e+03 2.430650192306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.03717799e-01 1.06205406e+00 3.27338801e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007375914 -0.028478659 -0.006308391 0.007470956 -0.029711818 -0.019662219 -0.004199221 0.031437266 -0.030686753 -0.007431267 0.022099621 0.001609116 0.133387899 -0.155025413 0.025730774 -0.131529152 0.145531921 -0.024278793 -0.005857955 -0.002378520 -0.001176693 0.014705309 -0.000468902 -0.000540501 0.017591431 -0.047518459 0.005317331 -0.003742223 -0.002790529 0.009345727 0.007969095 0.008527403 -0.011385757 -0.006935145 0.042140431 -0.013131988 -0.014457157 0.008101801 0.006540538 -0.009454311 -0.038503313 0.006368479 0.020408005 0.009408915 -0.002404334 -0.016355365 0.027426523 -0.007437094 0.017152339 0.020443461 0.018818876 -0.002726479 -0.001220446 -0.004354254 -0.020120180 -0.019354351 0.023829982 0.003128072 0.000378856 -0.005195480 -0.000581351 -0.000002041 -0.000938803 0.001002704 -0.000429178 -0.000527233 0.003898681 0.001682063 0.002808554 -0.004150571 -0.000763969 0.002532711 -0.004081279 0.004717172 0.002131096 -0.004554882 -0.009397974 -0.003090119 -0.003262018 -0.006423813 -0.005870626 -0.002706476 0.008493370 0.002794395 -0.001220869 -0.005217165 -0.000060965 0.001961549 0.007959331 0.007269632 0.003370415 0.008779401 0.005399108 0.002034594 -0.003842021 -0.003419784 -0.001290358 -0.002910642 0.000111880 0.004020755 0.003587268 0.000127884 0.000060540 0.009468721 -0.000683910 -0.005605968 -0.000787432 0.005160223 0.003514771 0.002181413 -0.005351708 -0.000636413 -0.006344443 0.003335788 0.005363742 0.001960679 0.005117304 -0.000000363 -0.008493817 0.001540195 -0.000226115 0.007096339 0.001707446 -0.002893887 -0.003104112 -0.004831402 -0.001519293 0.007470213 -0.001771739 -0.005523968 0.000433444 0.006024709 0.001583571 -0.007701615 0.000214741 0.005002333 0.001184166 0.006640947 0.001744043 -0.006380758 0.002446403 0.004178552 0.002813717 0.004469203 0.005139627 0.000224702 -0.004668346 -0.004657243 -0.001359747 -0.004856616 -0.004479532 -0.001683698 0.004662160 -0.001865856 0.006744641 0.000578305 0.155025413 0.025222575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1090.92030345424 -1090.92034128800 -0.000037833767 -1090.92035004632 -0.000008758313 -1090.92034894451 0.000001101806 -1090.92035047770 -0.000001533188 -1090.92035043868 0.000000039022 -1090.92035072460 -0.000000285920 -1090.92035078744 -0.000000062842 -1090.92035078959 -0.000000002156 -1090.92035078981 -0.000000000215 -1090.92035078984 -0.000000000032 -1090.92035079 11 1.085543304268e+03 -6.593457167142e+03 2.379781674862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471480. IVT= 285646 IEndB= 285646 NGot= 4160749568 MDV= 3194376977 LenX= 3194376977 LenY= 3194288920 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= 43956 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.939694 -18.927475 -18.873036 -14.294204 -14.262897 -14.185166 -10.133001 -10.123523 -10.118457 -10.116717 -10.076849 -10.072319 -10.066097 -10.065299 -10.059257 -10.054410 -10.053121 -10.052064 -10.000165 -9.998881 -9.987892 -9.987874 -9.962384 -9.961166 -1.191275 -1.119723 -1.105785 -1.054683 -1.014076 -0.966526 -0.895725 -0.849798 -0.833980 -0.826997 -0.819443 -0.806714 -0.771473 -0.763169 -0.728708 -0.725656 -0.706948 -0.679932 -0.671757 -0.662796 -0.647388 -0.624136 -0.619874 -0.617141 -0.611033 -0.592567 -0.588718 -0.575115 -0.558673 -0.556958 -0.553720 -0.552283 -0.545752 -0.542726 -0.537438 -0.533739 -0.520554 -0.507347 -0.498948 -0.493822 -0.491504 -0.485079 -0.483071 -0.475272 -0.473077 -0.452439 -0.451479 -0.448116 -0.444373 -0.434972 -0.425315 -0.420710 -0.415662 -0.412041 -0.406097 -0.393355 -0.392731 -0.389748 -0.383317 -0.382663 -0.375057 -0.374260 -0.373592 -0.343296 -0.324539 -0.309313 -0.258246 -0.247933 -0.171701 -0.150713 -0.089650 -0.087403 -0.062206 -0.052597 -0.046436 -0.039086 -0.030320 -0.028427 -0.023036 -0.018671 -0.010268 -0.007853 0.000258 0.001341 0.011505 0.018784 0.024128 0.030299 0.034294 0.035369 0.040691 0.042799 0.046222 0.047161 0.049299 0.052573 0.058137 0.059953 0.066953 0.069734 0.074312 0.076062 0.079778 0.083709 0.085880 0.092725 0.094775 0.095788 0.098823 0.099553 0.101941 0.104818 0.113322 0.121264 0.123422 0.132854 0.137372 0.137729 0.140384 0.145745 0.151938 0.154046 0.164829 0.167858 0.172781 0.177622 0.179592 0.183928 0.186714 0.188484 0.197212 0.197412 0.199886 0.202647 0.206315 0.212083 0.215547 0.216638 0.220346 0.223340 0.230586 0.237820 0.238730 0.244091 0.252637 0.255356 0.262517 0.267347 0.267880 0.278024 0.279038 0.286135 0.289221 0.291944 0.300248 0.309827 0.315164 0.324881 0.326565 0.333218 0.338774 0.344334 0.354087 0.362490 0.364658 0.368386 0.382579 0.397591 0.400306 0.413037 0.416123 0.422832 0.432849 0.442882 0.450372 0.462211 0.467588 0.493749 0.528929 0.549365 0.561249 0.567838 0.575334 0.610133 0.622012 0.655291 0.702221 0.714542 0.724095 0.731912 0.743536 0.750026 0.763683 0.769271 0.775883 0.792256 0.807863 0.817392 0.832921 0.839996 0.853392 0.862526 0.869925 0.874995 0.881675 0.890808 0.896506 0.910208 0.923969 0.927718 0.937941 0.943386 0.947772 0.959866 0.971612 0.983828 0.994647 1.003329 1.006889 1.010667 1.011988 1.015112 1.020715 1.027604 1.033475 1.041830 1.046290 1.048444 1.060573 1.080895 1.083449 1.090645 1.113893 1.143753 1.157903 1.160535 1.184913 1.195373 1.212118 1.249239 1.298675 1.343228 1.351957 1.393062 1.407402 1.599383 1.644755 1.721573 22.121175 22.353911 22.377967 22.382259 22.404307 22.430166 22.460074 22.476759 22.478810 22.485446 22.516847 22.534456 22.545605 22.546567 22.566150 22.569209 22.576394 22.632661 31.115950 31.362060 31.402446 41.409906 41.414145 41.447692 29.115507 29.115715 29.117781 22.039882 22.047937 22.046666 15.955106 15.953385 15.956091 15.955808 15.958651 15.958640 15.953334 15.956861 15.958209 15.952662 15.958235 15.956356 15.956963 15.956942 15.959078 15.959008 15.957529 15.957516 2.442953 2.538555 2.506294 2.295637 2.044220 1.879590 1.731812 1.628297 1.464416 1.502162 1.693218 1.668861 1.496354 1.592149 1.748224 1.519883 1.538674 1.606092 1.613718 1.529838 1.508916 1.355053 1.339491 1.326349 1.396616 1.538209 1.795612 1.700323 1.574307 1.144442 1.072097 1.219887 1.324126 1.598245 1.922839 1.443548 1.337782 1.256967 1.370199 1.148400 1.408804 1.370876 1.406573 1.094937 1.196314 1.302225 1.398014 1.364805 1.225544 1.298300 1.787458 1.376857 1.383260 1.622663 1.333194 1.385315 1.409274 1.784187 1.203181 1.198135 1.081386 1.090206 1.966653 1.834743 2.063265 2.067261 2.319527 2.058619 1.704536 2.068457 2.184650 2.210710 2.113737 2.065056 1.939714 1.394831 1.276800 1.436894 1.249542 1.212148 1.841176 1.219853 1.601771 1.316704 1.293039 1.315778 1.395026 1.452985 1.175868 1.835484 1.521830 1.335985 1.484022 1.364354 1.512019 1.481218 1.540080 1.430819 1.538542 1.314320 1.554268 1.496963 1.337384 1.291953 1.325831 1.114971 1.248878 1.566840 0.948752 1.101680 1.246889 1.499529 1.436725 1.661579 1.530243 1.337170 1.546610 1.472400 1.566960 1.642339 1.407652 1.637825 1.725933 1.420146 1.459685 1.447479 1.273105 1.518100 1.705311 1.596014 1.087601 1.124079 1.528929 1.660309 1.814011 1.522797 1.531278 1.480835 1.814189 1.721347 1.572019 1.557468 1.487471 2.011851 1.748599 1.940124 2.416449 1.566227 1.392835 1.966363 1.893502 1.701852 2.203740 1.977439 2.039683 1.498449 2.330614 2.177503 1.846879 2.175951 2.110206 1.967008 1.646836 2.234951 1.904161 2.313949 2.546677 2.140472 2.179130 2.322641 2.241257 1.767286 1.919556 2.566662 2.017444 2.324094 2.290835 1.837796 2.108591 2.918228 2.046871 2.046480 2.660789 2.175788 2.489382 2.176952 3.146205 2.720805 2.733481 2.746071 2.841943 2.910071 2.790741 2.792624 2.781503 2.865653 2.966272 2.968791 2.905197 2.865892 2.853696 2.868633 3.005678 2.980769 2.968951 2.967526 3.008474 2.925299 2.513374 2.479834 2.898156 2.779027 2.681404 2.827043 2.965041 2.762184 2.763444 2.639779 2.617772 2.659103 2.698592 2.703762 2.587700 2.865620 2.785244 2.609089 2.623305 2.716234 2.815574 2.810868 2.715387 2.796961 2.813447 2.659296 2.652376 2.777492 3.508561 2.967031 3.295423 3.608282 3.000764 2.916551 2.915386 3.886404 3.198871 5.179513 5.333489 5.403876 57.413300 57.405964 57.407211 57.407928 57.414302 57.412181 57.404468 57.406540 57.393976 57.394289 57.390659 57.391079 57.393124 57.391840 57.383517 57.375042 57.385808 57.383465 80.074652 80.060327 80.068332 105.847468 105.843155 105.839712 1.085543304268D+03 PT9035.700S 2017-06-13T09:32:16.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13231 0.85943 0.94533 0.88482 1.22105 1.10983 1.11294 0.36611 0.31355 0.26043 1.13217 0.85951 0.93171 0.90184 1.05182 1.24922 1.18538 0.23120 0.35682 0.36089 1.13218 0.85952 0.93363 0.89406 1.04652 1.29875 1.13852 0.21321 0.40052 0.32658 1.15917 0.83102 0.81643 0.75072 1.04304 0.99283 1.03655 0.18434 0.12225 0.22712 1.15947 0.83042 0.89858 0.48757 1.00780 1.01741 1.01450 0.15688 0.12654 0.27916 1.16054 0.82928 0.97279 0.84367 0.85696 0.90081 0.90473 0.10949 0.11516 0.16111 1.17425 0.81417 0.73682 0.61929 0.92673 0.83361 0.90893 0.12061 0.09747 0.16215 1.17424 0.81416 0.73498 0.63349 0.85659 0.97425 0.83964 0.08745 0.17328 0.11027 1.17434 0.81377 0.76874 0.33000 0.91845 0.89864 0.78604 -0.15088 -0.07226 0.19215 1.17431 0.81412 0.74346 0.61697 0.84091 0.96478 0.82182 0.08291 0.19074 0.08433 1.17431 0.81415 0.74638 0.59576 0.90699 0.78717 0.93374 0.10400 0.09219 0.16798 1.17430 0.81383 0.77086 0.26450 0.80564 0.94302 0.84017 -0.01353 -0.04815 0.17936 1.17423 0.81396 0.74592 0.57144 0.91491 0.94718 0.81140 0.07980 0.13533 0.23897 1.17434 0.81380 0.77421 0.29298 0.82206 0.92814 0.82276 0.02607 -0.04951 0.18057 1.17426 0.81396 0.74771 0.59343 0.89389 0.96952 0.79634 0.08254 0.20312 0.23026 1.17413 0.81396 0.75709 0.27762 0.88075 0.83659 0.95750 -0.13942 -0.09227 0.21622 1.17438 0.81409 0.74982 0.61434 0.93137 0.85801 0.82007 0.10234 0.12516 0.11824 1.17425 0.81417 0.72784 0.60550 0.85578 0.91262 0.91612 0.05975 0.15778 0.15271 1.17438 0.81410 0.75035 0.61469 0.91760 0.92508 0.76698 0.09156 0.17138 0.08946 1.17425 0.81418 0.72800 0.60551 0.84940 0.91947 0.91593 0.04842 0.17527 0.14773 1.17424 0.81430 0.72537 0.59240 0.88813 0.90229 0.89116 0.07844 0.15489 0.12772 1.17424 0.81431 0.72564 0.59206 0.88474 0.91671 0.88022 0.07129 0.16812 0.12045 1.17420 0.81435 0.72630 0.67630 0.87139 0.92631 0.92990 0.12470 0.21582 0.21957 1.17420 0.81436 0.72626 0.67729 0.86867 0.92483 0.93465 0.12105 0.20924 0.22707 0.51411 0.24135 0.51554 0.24520 0.51383 0.23377 0.51029 0.21715 0.51542 0.23222 0.51724 0.27550 0.51734 0.27426 0.51590 0.23626 0.51049 0.20002 0.50851 0.20364 0.52169 0.26016 0.51903 0.26982 0.51487 0.25939 0.51584 0.28276 0.51881 0.26712 0.52080 0.24950 0.51595 0.28291 0.51419 0.25252 0.51783 0.27440 0.51830 0.28408 0.51773 0.27333 0.51836 0.28409 0.51473 0.27348 0.51385 0.25178 0.51414 0.26718 0.51395 0.26614 0.51372 0.25154 0.51453 0.27188 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.205807 -0.260555 -0.243500 -0.163471 0.021664 0.145457 -0.394034 -0.398343 0.341013 -0.334335 -0.322676 0.270000 -0.433144 0.214584 -0.505032 0.317826 -0.307813 -0.376515 -0.315562 -0.378145 -0.348940 -0.347772 -0.678843 -0.677608 0.244543 0.239261 0.252401 0.272560 0.252360 0.207264 0.208396 0.247838 0.289494 0.287844 0.218156 0.211149 0.225737 0.201392 0.214067 0.229698 0.201138 0.233286 0.207773 0.197624 0.208947 0.197543 0.211791 0.234365 0.218673 0.219913 0.234743 0.213592 1.00000 -14.18517 -10.13300 -10.12352 -10.11846 -10.11672 -10.07685 -10.07232 -10.06610 -10.06530 -10.05926 -10.05441 -10.05312 -10.05206 -10.00017 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0.09955 0.10194 0.10482 0.11332 0.12126 0.12342 0.13285 0.13737 0.13773 0.14038 0.14574 0.15194 0.15405 0.16483 0.16786 0.17278 0.17762 0.17959 0.18393 0.18671 0.18848 0.19721 0.19741 0.19989 0.20265 0.20632 0.21208 0.21555 0.21664 0.22035 0.22334 0.23059 0.23782 0.23873 0.24409 0.25264 0.25536 0.26252 0.26735 0.26788 0.27802 0.27904 0.28613 0.28922 0.29194 0.30025 0.30983 0.31516 0.32488 0.32657 0.33322 0.33877 0.34433 0.35409 0.36249 0.36466 0.36839 0.38258 0.39759 0.40031 0.41304 0.41612 0.42283 0.43285 0.44288 0.45037 0.46221 0.46759 0.49375 0.52893 0.54936 0.56125 0.56784 0.57533 0.61013 0.62201 0.65529 0.70222 0.71454 0.72410 0.73191 0.74354 0.75003 0.76368 0.76927 0.77588 0.79226 0.80786 0.81739 0.83292 0.84000 0.85339 0.86253 0.86992 0.87500 0.88167 0.89081 0.89651 0.91021 0.92397 0.92772 0.93794 0.94339 0.94777 0.95987 0.97161 0.98383 0.99465 1.00333 1.00689 1.01067 1.01199 1.01511 1.02072 1.02760 1.03348 1.04183 1.04629 1.04844 1.06057 1.08089 1.08345 1.09065 1.11389 1.14375 1.15790 1.16053 1.18491 1.19537 1.21212 1.24924 1.29867 1.34323 1.35196 1.39306 1.40740 1.59938 1.64475 1.72157 22.12118 22.35391 22.37797 22.38226 22.40431 22.43017 22.46007 22.47676 22.47881 22.48545 22.51685 22.53446 22.54560 22.54657 22.56615 22.56921 22.57639 22.63266 31.11595 31.36206 31.40245 41.40991 41.41414 41.44769 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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21.389175,-2.6165546,-18.7726204,15.7115411,-2.3131034,0.2996993 C01 [X(C18H28N3O3)] -0.443135 0.3711151 -0.0425221 @ -0.000000472 0.000011804 0.000006846 0.000006511 -0.000031549 0.000008552 0.000003084 -0.000000365 0.000032053 0.000015250 0.000020896 -0.000037187 0.000028031 -0.000027920 -0.000002401 -0.000056206 0.000064066 0.000006140 -0.000002359 -0.000004768 -0.000021817 -0.000036328 0.000028441 0.000029068 -0.000027629 -0.000069006 0.000024789 0.000014787 -0.000011010 0.000010396 0.000025779 -0.000018760 -0.000003782 0.000046911 0.000047579 0.000019203 0.000004470 -0.000018464 0.000023653 -0.000065236 -0.000006982 -0.000015849 0.000007243 0.000056338 -0.000000880 0.000051936 -0.000061757 -0.000028457 0.000011350 -0.000034306 -0.000006018 -0.000013135 -0.000027013 -0.000026550 0.000016160 0.000072980 -0.000004580 -0.000022900 -0.000014484 0.000007300 0.000010746 0.000020745 0.000002166 0.000004379 0.000006513 -0.000009786 0.000004296 0.000011781 -0.000000362 -0.000008448 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-0.000002813 -0.000002732 0.000002787 0.000003771 0.000005745 0.000008266 0.000003667 306.2108999999998 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000078574 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H28N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 1 1 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27744.inp" -scrdir="/scratch/" chk=000078574-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 000078574 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000061 0.066914 0.023983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.916812e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.2118011920 296 688 296 90 90 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 52 52 52 1.00e+00 60 F C18H28N3O3(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 0 306.2108999999998 AuxInfo=1/0/N:24,23,22,21,20,18,7,8,19,17,10,11,15,13,16,9,14,12,6,5,4,1,3,2/E:(7,8)(11,12)/CRV:13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.2/rA:52OOONN2N1CCC3CCC3C3C3C3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s1s7;s1s8;s2s9;s9;s3s13;s12;s5s14s15;s2;s17;s3;s19;s18;s20;s21;s22;s7;s7;s8;s8;s10;s10;s11;s11;s13;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2954980 0.1057297 0.0792058 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 15886 LenP2D= 47787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 2.05D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 273 274 276 276 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1090.49240757434 -1090.35387752680 0.138530047540 -1090.28175037952 0.072127147272 -1087.79695064123 2.484799738292 -1087.79703445607 -0.000083814842 -1084.39354817647 3.403486279605 -1071.76750116756 12.626047008911 -1089.87637039104 -18.108869223486 -1090.17813255415 -0.301762163103 -1090.86488617705 -0.686753622903 -1090.80378632103 0.061099856017 -1090.88056258295 -0.076776261922 -1090.91767036616 -0.037107783210 -1090.91843399757 -0.000763631410 -1090.92022456102 -0.001790563448 -1090.92028244943 -0.000057888411 -1090.92029419284 -0.000011743408 -1090.92029525246 -0.000001059616 -1090.92029554176 -0.000000289302 -1090.92029557023 -0.000000028472 -1090.92029557365 -0.000000003423 -1090.92029557433 -0.000000000682 -1090.92029557448 -0.000000000142 -1090.92029557448 0.000000000001 -1090.92029557 24 1.085543490728e+03 -6.593457496287e+03 2.379781908792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 660000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.15D+03 2.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 6.06D+02 5.57D+00. 156 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 2.03D+00 1.04D-01. 155 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.88D-04 3.06D-03. 80 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.55D-08 3.37D-05. 7 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 8.72D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 5.23D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 712 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.925 -60.048 333.377 6.881 -5.573 142.660 586.715 -343.5081016 .782 32.786 -47.542 242.379 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7395.300S 2017-06-13T10:03:18.000+02:00 -18.93970 -18.92746 -18.87303 -14.29420 -14.26290 -14.18516 -10.13300 -10.12352 -10.11845 -10.11671 -10.07685 -10.07232 -10.06610 -10.06530 -10.05925 -10.05441 -10.05312 -10.05206 -10.00017 -9.99888 -9.98789 -9.98788 -9.96238 -9.96116 -1.19127 -1.11972 -1.10578 -1.05468 -1.01407 -0.96652 -0.89572 -0.84980 -0.83398 -0.82699 -0.81944 -0.80671 -0.77147 -0.76317 -0.72871 -0.72565 -0.70695 -0.67993 -0.67176 -0.66280 -0.64739 -0.62414 -0.61987 -0.61714 -0.61103 -0.59257 -0.58872 -0.57511 -0.55867 -0.55696 -0.55372 -0.55228 -0.54575 -0.54272 -0.53744 -0.53374 -0.52055 -0.50734 -0.49895 -0.49382 -0.49150 -0.48508 -0.48307 -0.47527 -0.47307 -0.45244 -0.45147 -0.44811 -0.44437 -0.43497 -0.42532 -0.42071 -0.41566 -0.41204 -0.40610 -0.39335 -0.39273 -0.38975 -0.38332 -0.38266 -0.37506 -0.37426 -0.37359 -0.34330 -0.32454 -0.30931 -0.25824 -0.24793 -0.17170 -0.15071 -0.08964 -0.08740 -0.06220 -0.05260 -0.04644 -0.03909 -0.03032 -0.02843 -0.02304 -0.01867 -0.01027 -0.00785 0.00025 0.00134 0.01151 0.01878 0.02412 0.03030 0.03429 0.03538 0.04069 0.04280 0.04623 0.04716 0.04930 0.05257 0.05813 0.05995 0.06695 0.06974 0.07431 0.07607 0.07978 0.08371 0.08588 0.09272 0.09477 0.09579 0.09882 0.09955 0.10194 0.10481 0.11332 0.12126 0.12342 0.13285 0.13737 0.13773 0.14038 0.14575 0.15194 0.15405 0.16483 0.16786 0.17279 0.17763 0.17960 0.18392 0.18672 0.18849 0.19720 0.19742 0.19989 0.20264 0.20631 0.21209 0.21555 0.21664 0.22035 0.22334 0.23059 0.23782 0.23873 0.24410 0.25265 0.25536 0.26252 0.26732 0.26788 0.27803 0.27904 0.28613 0.28922 0.29194 0.30025 0.30983 0.31516 0.32490 0.32659 0.33324 0.33880 0.34434 0.35410 0.36251 0.36465 0.36841 0.38258 0.39759 0.40031 0.41304 0.41614 0.42285 0.43290 0.44287 0.45040 0.46223 0.46760 0.49376 0.52895 0.54937 0.56127 0.56786 0.57535 0.61014 0.62201 0.65529 0.70222 0.71453 0.72408 0.73190 0.74356 0.75004 0.76369 0.76928 0.77589 0.79227 0.80786 0.81739 0.83293 0.83999 0.85339 0.86253 0.86992 0.87498 0.88166 0.89080 0.89651 0.91021 0.92397 0.92772 0.93792 0.94338 0.94777 0.95984 0.97157 0.98378 0.99464 1.00332 1.00688 1.01067 1.01199 1.01511 1.02072 1.02760 1.03346 1.04183 1.04629 1.04842 1.06054 1.08088 1.08345 1.09063 1.11389 1.14376 1.15790 1.16054 1.18486 1.19537 1.21209 1.24922 1.29867 1.34323 1.35196 1.39309 1.40740 1.59937 1.64476 1.72159 22.12118 22.35391 22.37797 22.38226 22.40431 22.43017 22.46008 22.47676 22.47881 22.48545 22.51685 22.53446 22.54561 22.54656 22.56615 22.56921 22.57639 22.63267 31.11595 31.36206 31.40245 41.40991 41.41415 41.44770 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 O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.216287 -0.290285 -0.239515 -0.161706 -0.015254 0.089956 -0.380916 -0.374304 0.359395 -0.297452 -0.306029 0.292620 -0.483162 0.214389 -0.498574 0.281365 -0.299324 -0.387023 -0.306248 -0.382938 -0.341204 -0.341596 -0.674834 -0.674904 0.230555 0.259406 0.251772 0.277911 0.250682 0.205582 0.214588 0.245378 0.284211 0.297031 0.224844 0.225179 0.212837 0.216258 0.227868 0.229661 0.223224 0.224246 0.200765 0.201191 0.199405 0.198707 0.215133 0.235105 0.214802 0.217254 0.233287 0.216945 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 19 20 21 22 23 24 O O O N N N C C C C C C C C C C C C C C C C C C -0.216287 -0.290285 -0.239515 -0.161706 -0.015254 0.089956 0.109045 0.155379 0.359395 0.158813 0.153936 0.292620 -0.198951 0.214389 -0.201543 0.281365 0.150699 0.042072 0.151281 0.064531 0.060752 0.056515 -0.009793 -0.007417 1.00000 3.81593212e-01 -4.30100731e-01 -7.48476702e-02 3.34925367e+02 -6.00477686e+01 3.33377380e+02 6.88132640e+00 -5.57281117e+00 1.42660041e+02 -19.6907 -6.7193 -0.0011 -0.0005 0.0009 3.0840 9.5214 27.1755 33.8044 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.7486 26.9269 33.7287 35.4700 39.1758 47.2363 60.5582 64.2879 71.1847 98.3647 116.0104 118.4373 137.1566 140.4092 153.5507 170.7234 176.2189 185.7806 198.1255 219.1192 235.6122 239.7621 265.1266 278.9797 300.5817 312.5552 356.3798 363.4335 372.1511 407.6538 425.6860 444.1852 451.8891 455.2095 471.4279 475.4281 507.0389 555.0668 574.3559 640.0040 666.6752 671.2087 707.0728 715.1548 742.2764 746.2455 789.7351 808.0865 812.4390 814.8838 829.4942 836.4029 843.0489 887.3171 900.5582 910.4205 914.6637 919.3349 936.8137 941.5150 944.1153 996.7397 1025.0057 1037.2083 1038.0866 1046.5058 1069.9993 1076.1635 1078.1344 1100.3077 1122.1558 1122.9582 1125.8875 1141.9110 1142.7370 1149.1811 1192.8447 1195.3644 1213.4028 1214.5203 1227.0177 1254.5515 1267.1856 1272.9587 1274.6310 1280.2444 1281.8119 1284.2501 1285.7196 1288.6401 1291.0314 1329.6492 1339.8491 1341.9393 1344.6445 1347.5635 1357.8340 1368.2287 1373.7632 1383.0168 1399.2966 1399.5140 1401.7371 1441.7050 1450.7466 1451.2615 1460.0369 1463.9258 1468.7966 1469.9295 1471.9444 1477.5123 1479.1250 1480.8539 1481.3422 1487.8593 1489.6151 1493.4050 1500.6894 1537.8533 1611.6070 2057.9832 2962.8523 2963.1760 2969.8803 2974.4320 2974.5816 2974.8337 2984.4234 2985.6603 2994.8366 2995.5886 2998.0117 3001.9645 3016.6723 3018.2614 3027.9421 3039.7926 3064.8392 3072.8877 3081.5403 3084.1552 3089.8160 3089.8763 3095.2837 3097.9971 3105.4253 3155.4339 3190.2408 3198.3060 3.1183 3.6686 2.6208 2.8956 3.9759 4.1459 1.8736 3.3663 3.6040 3.3517 2.6566 6.8187 3.8172 2.2778 2.4706 3.4672 3.5480 6.0911 4.2226 2.9228 1.1291 1.0982 5.6480 4.7064 2.9566 3.5905 3.6875 5.9604 3.8527 2.4479 2.7382 4.0412 3.3647 5.5890 8.8915 3.7107 4.5681 8.0599 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