Gaussian 09 GINC-KIMIK2081 CBGUSER 000008042 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.1806999999999 0 1 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000008042.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008042 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 16 17 16 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 18 19 47 48 49 50 51 52 53 1.3656 1.4311 1.2235 1.5304 1.5303 1.0965 1.0967 1.5298 1.0968 1.0968 1.5314 1.0971 1.0972 1.5306 1.0967 1.0968 1.5301 1.097 1.0972 1.529 1.0966 1.0965 1.5304 1.0966 1.0966 1.5338 1.0973 1.0967 1.5286 1.0968 1.097 1.5294 1.0971 1.0968 1.5203 1.0963 1.0963 1.5127 1.0956 1.0964 1.0947 1.0947 1.0944 1.521 1.5211 1.0975 1.0955 1.0943 1.0953 1.0957 1.0943 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 2 1 1 1 18 18 19 17 17 17 48 48 49 17 17 17 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 2 14 14 18 19 47 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 115.4858 111.2177 109.7474 109.6279 109.5777 109.3943 107.1872 111.3288 109.666 109.4699 109.4666 109.6584 107.1577 113.4389 109.4299 109.042 108.8933 109.0743 106.7452 111.295 109.6228 109.4968 109.6574 109.5131 107.1635 113.4519 109.1523 108.803 109.3963 109.0794 106.7382 111.2345 109.798 109.6166 109.3793 109.5379 107.1854 111.2223 109.5903 109.3945 109.4953 109.867 107.183 114.1912 109.1592 108.6261 108.762 109.3157 106.5088 111.3409 109.6683 109.4815 109.6159 109.5053 107.1337 114.3421 108.9606 108.7656 109.3362 108.5043 106.653 111.4998 109.8377 109.8799 109.2326 109.0661 107.2224 113.5742 109.8402 108.724 107.4545 109.0753 108.0305 111.0098 110.9916 110.2588 108.3151 108.0842 108.0753 125.8271 109.158 124.9932 109.2206 109.223 110.5043 111.8832 106.8683 109.1248 110.8923 111.434 110.3505 108.7116 106.6583 108.6448 110.8401 111.2899 110.8964 108.6331 106.6407 108.3834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 16 16 16 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 1 1 1 19 19 19 47 47 47 1 1 1 18 18 18 47 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 2 14 18 19 47 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 0.0106 -178.3601 148.6641 -88.68 31.3757 -178.6823 -57.3859 59.9123 59.8995 -178.8041 -61.5059 -57.5749 63.7216 -178.9803 178.7253 56.9108 -59.5094 -59.7574 178.428 62.0079 57.4811 -64.3335 179.2464 -178.6624 59.8524 -57.4433 59.9248 -61.5604 -178.8561 -57.3669 -178.8521 63.8522 176.9698 -60.7622 55.3616 -60.9169 61.3512 177.475 55.2225 177.4905 -66.3857 178.6517 57.4382 -60.0571 -59.8832 178.9032 61.4079 57.4422 -63.7714 178.7333 -177.0551 -55.843 61.3978 60.8124 -177.9755 -60.7347 -55.6015 65.6105 -177.1487 178.7615 -59.2764 56.4806 -59.7802 62.1819 177.9388 57.4243 179.3865 -64.8566 -178.6751 59.8309 -57.4463 60.0573 -61.4367 -178.714 -57.404 -178.8979 63.8248 -178.6862 -56.0233 59.8737 59.1339 -178.2033 -62.3062 -56.7832 65.8796 -178.2234 178.6235 -60.146 57.5745 -59.852 61.3784 179.0989 57.4086 178.6391 -63.6404 64.9491 -174.696 -56.6786 -57.5095 62.8454 -179.1372 -173.4671 -53.1122 64.9053 -60.3338 60.1911 179.9172 178.0841 -61.3911 58.3351 61.1888 -178.2864 -58.5602 -151.4908 30.1217 86.8155 -91.5719 -30.0592 151.5534 59.2371 -179.5148 -58.7223 -61.8133 59.4348 -179.7726 178.798 -59.9539 60.8387 -58.0704 -179.0845 60.1797 62.9786 -58.0356 -178.7713 -178.9707 60.0152 -60.7205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 318 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 53 53 53 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= 16653 NPrTT= 81504 LenC2= 11510 LenP2D= 35046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.08D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00192 0.00332 0.00340 0.00357 0.00364 0.00365 0.00369 0.00373 0.00382 0.00392 0.00418 0.00487 0.00497 0.00527 0.01072 0.02161 0.03404 0.03445 0.03449 0.03452 0.03455 0.03460 0.03465 0.03466 0.03513 0.03546 0.03746 0.03837 0.03895 0.04540 0.04800 0.04807 0.04811 0.04813 0.04817 0.04817 0.04818 0.04826 0.04854 0.04859 0.04894 0.05099 0.05277 0.05540 0.05613 0.05636 0.05671 0.05732 0.05756 0.07906 0.08341 0.08444 0.08454 0.08457 0.08460 0.08463 0.08466 0.08473 0.08476 0.08481 0.08499 0.09548 0.12205 0.12281 0.12288 0.12292 0.12295 0.12297 0.12299 0.12300 0.12308 0.12331 0.12472 0.13166 0.15824 0.15935 0.15944 0.16000 0.16002 0.16006 0.16051 0.16060 0.16308 0.17030 0.18316 0.21537 0.21886 0.21905 0.21909 0.21911 0.21911 0.21918 0.21924 0.21950 0.21977 0.22449 0.23010 0.23162 0.24915 0.25052 0.28605 0.29106 0.29314 0.29376 0.29388 0.29396 0.29409 0.29430 0.29453 0.29520 0.29583 0.30038 0.30471 0.30650 0.31064 0.32201 0.33822 0.33978 0.33990 0.33997 0.34008 0.34010 0.34018 0.34020 0.34029 0.34036 0.34037 0.34040 0.34041 0.34045 0.34047 0.34055 0.34061 0.34065 0.34072 0.34078 0.34093 0.34105 0.34107 0.34155 0.34179 0.34187 0.34245 0.34266 0.34273 0.34279 0.34317 0.34368 0.34600 0.36057 0.49986 0.88697 RFO step: Lambda=-2.13065922D-09. 1 2 0.00109992 0.00000074 0.00000049 0.00000001 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 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 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2.91942 2.09885 2.09736 2.92035 2.09836 2.09828 2.92016 2.09877 2.09409 2.92145 2.09833 2.09823 2.91582 2.09167 2.09432 2.91794 2.09644 2.09634 2.87825 2.09603 2.08902 2.09103 2.09108 2.08952 2.89153 2.90159 2.09054 2.08666 2.08847 2.08513 2.08732 2.08935 2.08392 2.04377 1.97830 1.90651 1.90738 1.90651 1.90728 1.85373 1.97937 1.90755 1.90581 1.90675 1.90647 1.85369 1.97969 1.90680 1.90635 1.90726 1.90603 1.85347 1.97769 1.90769 1.90634 1.90670 1.90708 1.85428 1.97831 1.90739 1.90668 1.90709 1.90667 1.85356 1.97761 1.90576 1.90774 1.90840 1.90503 1.85532 1.97992 1.90643 1.90662 1.90622 1.90696 1.85343 1.96802 1.90661 1.90611 1.90993 1.90601 1.86427 1.97812 1.90811 1.90846 1.90564 1.90589 1.85347 1.98138 1.90619 1.90767 1.90088 1.89490 1.86956 1.97301 1.90450 1.90470 1.91170 1.91219 1.85393 1.97483 1.92433 1.94898 1.86406 1.89447 1.85112 1.93704 1.93660 1.94731 1.87748 1.88129 1.88131 2.15190 1.92785 2.20306 1.83755 1.89884 1.86644 1.99087 1.94588 1.91796 1.93152 1.91847 1.93525 1.89231 1.89208 1.89314 1.92919 1.91864 1.93256 1.89088 1.90365 1.88792 0.01142 -3.10263 2.68990 -1.45253 0.61819 3.14011 -1.01111 1.00977 1.00994 -3.14128 -1.12041 -1.01128 1.12069 3.14156 -3.12892 1.02196 -0.99854 -0.99875 -3.13105 1.13164 1.02241 -1.10989 -3.13039 -3.12715 1.02517 -0.99679 1.02363 -1.10724 -3.12920 -0.99717 -3.12804 1.13319 -3.14079 -1.00923 1.01189 -1.00874 1.12282 -3.13924 1.01183 -3.13979 -1.11868 3.13958 1.00800 -1.01491 -1.01218 3.13941 1.11651 1.00964 -1.12195 3.13833 -3.13313 -1.00228 1.01811 1.01832 -3.13402 -1.11362 -1.00262 1.12823 -3.13456 -3.12727 -0.99961 1.03359 -0.99716 1.13050 -3.11949 1.02570 -3.12982 -1.09662 -3.14054 1.01254 -1.00986 1.01169 -1.11842 -3.14082 -1.00878 -3.13889 1.12190 3.11746 -1.04093 0.99926 0.99166 3.11646 -1.12653 -1.04335 1.08145 3.12164 -3.13840 -1.00662 1.01223 -1.00693 1.12485 -3.13948 1.01267 -3.13873 -1.11988 1.22392 -2.97304 -0.91979 -0.90384 1.18239 -3.04754 -2.93394 -0.84772 1.20554 -1.04456 1.04196 3.14016 3.11088 -1.08578 1.01242 1.08379 -3.11287 -1.01467 -2.79838 0.37175 1.36430 -1.74876 -0.62473 2.54540 1.07333 -3.12014 -1.02702 -1.00711 1.08261 -3.10746 3.09105 -1.10242 0.99070 -1.03096 -3.11754 1.08061 1.01443 -1.07214 3.12601 -3.06901 1.12760 -0.95743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000002 0.006758 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.606263e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 16 17 16 4 5 20 21 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 14 38 39 15 40 41 16 42 43 44 45 46 18 19 47 48 49 50 51 52 53 1.3978 1.5106 1.2541 1.5453 1.5454 1.1104 1.1103 1.5453 1.1102 1.1104 1.5454 1.1103 1.1104 1.5453 1.1101 1.1104 1.5455 1.1103 1.1104 1.5449 1.1107 1.1099 1.5454 1.1104 1.1104 1.5453 1.1106 1.1081 1.546 1.1104 1.1103 1.543 1.1069 1.1083 1.5441 1.1094 1.1093 1.5231 1.1092 1.1055 1.1065 1.1066 1.1057 1.5301 1.5355 1.1063 1.1042 1.1052 1.1034 1.1046 1.1056 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 6 6 6 10 10 30 7 7 7 11 11 32 8 8 8 12 12 34 9 9 9 13 13 36 10 10 10 14 14 38 11 11 11 15 15 40 12 12 12 16 16 42 13 13 13 44 44 45 1 1 2 1 1 1 18 18 19 17 17 17 48 48 49 17 17 17 51 51 52 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 5 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 10 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 14 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 44 45 46 45 46 46 2 14 14 18 19 47 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.0997 113.3482 109.2344 109.2861 109.2346 109.2792 106.2102 113.4099 109.2952 109.1941 109.2493 109.2322 106.2079 113.4279 109.2524 109.2254 109.2785 109.2068 106.1957 113.313 109.3035 109.2247 109.2472 109.2668 106.2419 113.3483 109.2864 109.244 109.2685 109.2438 106.2011 113.3101 109.1909 109.3067 109.342 109.1502 106.3015 113.4416 109.2298 109.2415 109.218 109.2614 106.1934 112.7589 109.241 109.2129 109.4305 109.2071 106.8142 113.3379 109.3264 109.3474 109.1852 109.1997 106.1956 113.5237 109.2169 109.3015 108.9111 108.5707 107.1188 113.0453 109.1197 109.1309 109.5325 109.5605 106.222 113.1482 110.2539 111.67 106.8029 108.5468 106.0621 110.9842 110.959 111.5727 107.5714 107.7899 107.7912 123.294 110.4599 126.225 105.2846 108.7996 106.9396 114.0674 111.489 109.8886 110.6691 109.9202 110.8799 108.4216 108.4093 108.469 110.5341 109.9292 110.7264 108.3391 109.0721 108.172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 16 16 16 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 7 7 7 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 9 9 9 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 11 11 11 40 40 40 41 41 41 12 12 42 42 43 43 1 1 1 19 19 19 47 47 47 1 1 1 18 18 18 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 16 16 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 2 14 18 19 47 6 22 23 6 22 23 6 22 23 7 24 25 7 24 25 7 24 25 8 26 27 8 26 27 8 26 27 9 28 29 9 28 29 9 28 29 10 30 31 10 30 31 10 30 31 11 32 33 11 32 33 11 32 33 12 34 35 12 34 35 12 34 35 13 36 37 13 36 37 13 36 37 14 38 39 14 38 39 14 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 44 45 46 44 45 46 44 45 46 1 2 1 2 1 2 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 0.657 -177.764 154.1366 -83.2056 35.4372 179.9148 -57.9307 57.856 57.8657 -179.9798 -64.1931 -57.941 64.2135 180.0002 -179.2593 58.5674 -57.1982 -57.2103 -179.3836 64.8508 58.5926 -63.5806 -179.3462 -179.1495 58.7589 -57.0901 58.6704 -63.4212 -179.2701 -57.1119 -179.2035 64.9475 -179.9514 -57.8208 57.9806 -57.7927 64.338 -179.8607 57.9771 -179.8923 -64.0909 179.8872 57.7577 -58.1455 -57.9899 179.8807 63.9774 57.8512 -64.2782 179.8186 -179.5048 -57.4166 58.3427 58.3546 -179.5572 -63.798 -57.4367 64.6515 -179.5892 -179.1628 -57.257 59.2362 -57.1176 64.7882 -178.7187 58.7826 -179.3117 -62.8185 -179.9379 58.0165 -57.8584 57.9674 -64.0782 -179.9532 -57.7964 -179.842 64.2831 178.614 -59.646 57.2496 56.8153 178.5554 -64.5491 -59.7817 61.9584 178.8539 -179.8138 -57.6715 57.9998 -57.6895 64.4528 -179.8759 58.0245 -179.8332 -64.1619 70.1304 -170.3402 -52.6972 -51.7799 67.7494 -174.6076 -168.0971 -48.5678 69.0752 -59.8513 59.6974 179.9153 178.2378 -62.2135 58.0044 62.0943 -178.357 -58.1391 -160.2905 21.3456 78.217 -100.1468 -35.7471 145.889 61.5272 -178.7402 -58.8147 -57.6782 62.0544 -178.0201 177.1344 -63.133 56.7925 -59.0456 -178.5964 61.9389 58.15 -61.4008 179.1344 -175.8187 64.6305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9540196 0.0569430 0.0546382 -9.88548 -9.88459 -9.88303 -9.87671 -9.87664 -9.87559 -9.87476 -9.87449 -9.87415 -9.87398 -9.87395 -9.87326 -9.87313 -9.86896 -1.02709 -0.94634 -0.74029 -0.73271 -0.72469 -0.71261 -0.69378 -0.66940 -0.63984 -0.62853 -0.60935 -0.58211 -0.55545 -0.52841 -0.51370 -0.51166 -0.50550 -0.50272 -0.49783 -0.44893 -0.43100 -0.42990 -0.42005 -0.41186 -0.40434 -0.39869 -0.38775 -0.37892 -0.37597 -0.37203 -0.36189 -0.35870 -0.35479 -0.34936 -0.34593 -0.34158 -0.33471 -0.32664 -0.31898 -0.31431 -0.30968 -0.30738 -0.30308 -0.29198 -0.28707 -0.28321 -0.28109 -0.27605 -0.27520 -0.27270 -0.27085 -0.26961 -0.26932 -0.26732 -0.25374 -0.23784 -0.22428 -0.03197 0.07956 0.09060 0.09214 0.09287 0.09546 0.09862 0.09982 0.11106 0.11302 0.11756 0.12324 0.12618 0.13420 0.14253 0.14418 0.14996 0.15064 0.15371 0.15619 0.15803 0.16070 0.16486 0.16641 0.17516 0.17987 0.18231 0.18514 0.18743 0.18843 0.19071 0.19468 0.19745 0.20011 0.20098 0.20432 0.20899 0.21166 0.21343 0.21471 0.21987 0.22111 0.22585 0.23479 0.23689 0.23906 0.24676 0.24752 0.25642 0.25834 0.26468 0.27389 0.27760 0.28095 0.28374 0.28707 0.28956 0.29061 0.30399 0.30796 0.31062 0.31157 0.31173 0.31504 0.32197 0.32580 0.33467 0.34389 0.34562 0.35581 0.36521 0.37270 0.37467 0.37760 0.38746 0.39599 0.39829 0.40677 0.41624 0.41769 0.42260 0.43887 0.44841 0.45197 0.46909 0.47358 0.48032 0.49870 0.50563 0.51385 0.51683 0.52485 0.53449 0.54030 0.54405 0.54942 0.55300 0.55723 0.57299 0.59010 0.59915 0.62958 0.64725 0.70113 0.73188 0.76032 0.81257 0.82773 0.84542 0.85167 0.86423 0.87939 0.88309 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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 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 1 0.7888 0.3132 -1.3549 1.5988 -113.8418 -116.5094 -124.7375 5.6496 -4.7177 2.0596 4.5211 1.8535 -6.3746 5.6496 -4.7177 2.0596 222.0614 -7.1563 -2.7956 64.0980 24.3627 -3.2581 -2.9228 -3.0225 3.2331 1.3904 -23809.6050 -1427.5715 -349.6835 485.3764 60.6996 35.1259 25.6127 -10.7893 -2.2696 -4098.1220 -4161.8861 -296.1039 70.9942 16.7517 1.0753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.1806999999999 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0338634 0.0533012 0.0515017 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= 236 236 236 236 236 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 16653 NPrTT= 81504 LenC2= 11304 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 234 234 234 234 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -816.939976787136 -817.161680321794 -0.221703534658 -817.388444189828 -0.226763868034 -815.894506387077 1.493937802751 -817.376806668167 -1.482300281091 -817.551329708320 -0.174523040153 -817.551760879518 -0.000431171197 -817.552336169756 -0.000575290238 -817.552365905481 -0.000029735725 -817.552212125146 0.000153780335 -817.552212782215 -0.000000657069 -817.552212622437 0.000000159777 -817.552213365437 -0.000000743000 -817.552213409163 -0.000000043726 -817.552213410210 -0.000000001047 -817.552213410246 -0.000000000036 -817.552213410233 0.000000000014 -817.552213410 17 8.143121614308e+02 -4.591447922237e+03 1.614703753631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 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. 3.10346375e-01 1.23239437e-01 -5.33073416e-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 8 8 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 0.006510690 -0.007919406 -0.015742552 -0.008871668 0.013917038 0.040521577 -0.004682674 -0.007517241 0.005637642 0.001749973 0.010448044 -0.004825532 -0.002568083 0.005342410 -0.002105673 -0.001225068 -0.010745060 0.003936749 0.002507377 -0.005930574 0.000720699 0.005936195 0.005632768 -0.003356953 0.004862205 0.008013745 -0.004069499 0.005753340 -0.001033300 0.000493099 -0.001407439 -0.009986362 0.005860670 -0.003251525 -0.001864219 0.005628709 0.000227137 0.005365116 -0.002430148 -0.008026093 0.000725850 -0.004493418 -0.006912820 -0.000668847 0.000693528 -0.007984482 -0.032504434 -0.030567918 0.020499857 0.035525111 0.013623385 0.002746937 -0.007727129 -0.008524109 -0.008378845 0.001847827 -0.001627454 0.000433771 0.002156163 -0.007785083 0.002038131 0.007326972 0.002960614 -0.000529210 -0.002120203 0.007455663 -0.001429162 -0.007111716 -0.003119736 0.000604307 -0.002650136 0.007781734 -0.001626559 -0.007450967 -0.003186480 0.001737019 0.006774901 0.003240931 0.000268138 0.002406985 -0.007659685 0.001154529 0.007375476 0.003429878 -0.000063426 0.002846193 -0.007840328 -0.002604764 -0.007399611 -0.003129967 -0.000213007 -0.002224185 0.007595318 -0.001399156 -0.007388851 -0.003164685 -0.001185568 -0.002273633 0.007710547 -0.000604235 0.002219312 -0.008499604 0.001832777 0.006629009 0.003701796 0.000366629 0.002066292 -0.007551288 0.001242623 0.007278231 0.003001965 0.000176532 -0.001233116 0.006688207 -0.000651730 -0.006933367 -0.003330726 -0.000244815 -0.007619996 -0.002662534 0.001123998 -0.002977786 0.007391030 0.006003983 -0.005390701 -0.000341115 0.004838824 0.001150136 -0.005359431 0.000499871 0.006765681 0.002830982 -0.000576289 0.002432321 -0.006986936 -0.008363873 -0.000142615 0.000911545 -0.004762514 -0.004403145 0.006354701 -0.000401714 0.002800167 -0.006415474 0.000848921 0.004756564 0.003355085 0.004689747 -0.004274571 0.002454665 0.001829462 0.001462147 -0.006730601 0.002489465 0.004816240 0.002827570 -0.005007719 -0.000589526 0.004698644 0.040521577 0.007728907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -817.566320869306 -817.566326871051 -0.000006001745 -817.566326720548 0.000000150502 -817.566326900125 -0.000000179577 -817.566326905023 -0.000000004898 -817.566326905484 -0.000000000461 -817.566326905476 0.000000000008 -817.566326905 7 8.131059575559e+02 -4.540890949856e+03 1.590269579735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221444 IEndB= 221444 NGot= 402653184 MDV= 402515203 LenX= 402515203 LenY= 402448198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795213 -18.753093 -10.020683 -9.959834 -9.907566 -9.891275 -9.890397 -9.888588 -9.883419 -9.882075 -9.881004 -9.880520 -9.880411 -9.880362 -9.880330 -9.880215 -9.880155 -9.880087 -9.875523 -0.996585 -0.920477 -0.733151 -0.725340 -0.717880 -0.706816 -0.688564 -0.664531 -0.636082 -0.626785 -0.605124 -0.575599 -0.550992 -0.527678 -0.511568 -0.508431 -0.502755 -0.501292 -0.486717 -0.446177 -0.423817 -0.419529 -0.413453 -0.404705 -0.399872 -0.394476 -0.382224 -0.375556 -0.373020 -0.368228 -0.359514 -0.355863 -0.350833 -0.346883 -0.346038 -0.339205 -0.330610 -0.325364 -0.316748 -0.314777 -0.308399 -0.306933 -0.301838 -0.292391 -0.287082 -0.283792 -0.280342 -0.274955 -0.273771 -0.273235 -0.270269 -0.268582 -0.266111 -0.266035 -0.248872 -0.244457 -0.220152 -0.038564 0.061115 0.080622 0.089146 0.091262 0.092215 0.094865 0.096934 0.107272 0.111121 0.114820 0.118335 0.123610 0.129171 0.138227 0.143242 0.145048 0.147672 0.150454 0.152191 0.154018 0.155617 0.156206 0.162349 0.168629 0.174358 0.177513 0.180138 0.182002 0.183770 0.185003 0.189009 0.189685 0.191717 0.193953 0.196479 0.199918 0.202747 0.202869 0.207785 0.209446 0.214937 0.216875 0.226956 0.232089 0.237060 0.239990 0.244017 0.249060 0.253472 0.258325 0.268395 0.270944 0.273692 0.278955 0.282391 0.282826 0.288606 0.299780 0.305256 0.310750 0.312391 0.313346 0.314503 0.323708 0.326268 0.331009 0.337210 0.341765 0.353564 0.356871 0.364259 0.366966 0.373340 0.384461 0.390828 0.392878 0.399550 0.402985 0.411998 0.415826 0.429588 0.438997 0.446243 0.462675 0.473131 0.474928 0.483163 0.496926 0.501053 0.507405 0.512445 0.514757 0.521250 0.524291 0.541473 0.554282 0.559296 0.566873 0.577628 0.589028 0.632615 0.636653 0.698558 0.730018 0.752335 0.806600 0.823203 0.839282 0.842828 0.856878 0.874094 0.876499 0.881522 0.904332 0.924786 0.948334 0.953698 0.958755 0.968190 0.973200 0.979640 0.980758 0.998531 1.004049 1.012153 1.014887 1.018923 1.031563 1.039379 1.057037 1.065584 1.087065 1.089200 1.095790 1.099817 1.112616 1.117849 1.122153 1.124251 1.131939 1.151301 1.161238 1.164557 1.178362 1.182714 1.183963 1.186117 1.190967 1.205540 1.224005 1.232642 1.251815 1.275298 1.302744 1.341995 1.351164 1.382575 1.436216 1.503225 1.573441 1.692284 1.755331 22.402523 22.482488 22.491728 22.536598 22.568863 22.591060 22.611695 22.624552 22.629682 22.633005 22.651437 22.665871 22.676394 22.686388 22.696031 22.699399 22.699698 41.524242 41.560655 29.115592 29.117051 15.957535 15.960881 15.955845 15.956214 15.958153 15.956320 15.958937 15.958049 15.958116 15.958823 15.958397 15.958276 15.957762 15.958708 15.957668 15.957319 15.957733 2.479877 2.801953 1.406884 1.352996 1.394398 1.370950 1.377338 1.400620 1.432376 1.365461 1.473185 1.528158 1.546069 1.500881 1.326651 1.140990 1.234105 1.266500 1.532289 1.283045 0.834114 1.180489 0.910270 1.352593 1.301555 1.220482 1.132439 1.063455 1.109185 1.123682 1.198665 1.183402 1.132008 1.240900 1.070091 1.304520 1.197702 1.148255 1.298199 1.294843 1.250297 1.340376 1.245919 1.262976 1.187966 1.573534 1.385419 1.125401 1.251335 1.361963 1.172209 1.065704 1.010551 1.012666 2.264970 1.609934 2.402801 2.248701 2.275053 1.161540 0.985365 0.975310 1.015721 0.953101 1.032841 1.036112 1.063977 1.124965 1.097452 1.051742 1.088068 1.321735 1.057977 1.197851 1.191561 1.191409 0.977645 0.926923 1.162625 1.371961 0.898141 1.257717 1.330078 1.074957 1.064857 1.032532 1.088494 1.129895 1.210844 1.162189 1.354580 1.155109 1.064762 1.185251 1.192227 1.168746 1.264058 1.420234 1.384739 1.173174 1.397397 1.468411 1.476879 1.537653 1.367022 1.579018 1.671729 1.367141 1.429772 1.606710 1.447781 1.706741 1.575874 1.262860 1.506991 1.739735 1.307890 1.274545 1.040069 1.064064 1.108631 1.493353 1.255760 1.315378 1.686128 1.505920 1.603942 1.732456 1.618800 1.800654 1.774095 1.665257 1.637228 1.635658 1.988889 2.277627 1.901723 2.284718 2.281031 2.346935 1.867437 2.186282 1.917819 1.852473 2.377840 2.371579 2.615348 2.562517 2.496119 1.991212 2.437629 2.416180 2.326631 1.278648 1.327766 1.654385 2.132831 1.968607 1.908244 1.999168 2.224798 2.399255 2.337307 2.441956 2.621076 2.676664 3.018340 2.967657 2.669694 2.899836 2.796265 2.897926 2.945486 3.036971 3.113851 2.898112 3.103001 2.452674 3.083295 3.082912 3.057997 3.029185 2.776109 2.831615 2.860937 3.062429 3.040774 2.569210 2.490250 2.576651 2.674225 2.644181 2.635090 2.606220 2.605198 2.622647 2.635118 2.624930 2.555177 2.668036 2.657604 2.568698 2.579778 2.615956 2.554067 2.603963 2.632428 2.774450 2.683527 2.635505 2.813375 2.731916 2.784088 2.871226 2.760358 2.779423 2.822188 2.858055 5.032110 5.339916 57.405231 57.413773 57.416367 57.417307 57.416921 57.414575 57.410731 57.374636 57.397014 57.403960 57.397610 57.388331 57.380581 57.377688 57.375252 57.370644 57.374132 105.849346 105.840574 8.131059575559D+02 PT4643.900S 2017-04-16T02:39:32.000+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 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 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 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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0.26825 0.50800 0.28454 0.50940 0.25950 0.50829 0.27285 0.50796 0.28089 0.50899 0.23821 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 O O 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 -0.278825 -0.255289 -0.385922 -0.385346 -0.384324 -0.386348 -0.382230 -0.374411 -0.372378 -0.384616 -0.353558 -0.375583 -0.356514 -0.534662 -0.696908 0.264666 0.034032 -0.684692 -0.681981 0.192155 0.194441 0.195200 0.191516 0.193629 0.191919 0.196253 0.190429 0.192257 0.191135 0.185498 0.198407 0.188716 0.189569 0.184355 0.222632 0.187215 0.187742 0.220943 0.200759 0.194434 0.194869 0.243245 0.238033 0.209687 0.209466 0.214663 0.231195 0.223168 0.207452 0.231097 0.218862 0.211154 0.252795 0.00000 4.09937295e-01 1.04792113e-01 -5.19635326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0420 0.2664 -1.3208 1.7033 -110.1403 -116.4677 -124.7974 5.6375 -4.4075 1.8143 6.9948 0.6674 -7.6623 5.6375 -4.4075 1.8143 249.3639 -9.6377 -0.8466 64.3989 36.2473 -0.4345 0.9347 -4.1468 3.4196 0.8554 -25021.1296 -1313.6750 -354.8342 439.7029 95.9426 -63.6210 10.6903 -5.9064 -17.3203 -4327.0783 -4445.1432 -279.9576 63.9751 15.5660 -30.0412 0 -817.5663269 7.298E-9 4.58E-6 5.2004935,0.4962187,-5.6967121,4.1913653,-3.2768428,1.348914 C01 [X(C17H34O2)] 0.4099373 0.1047921 -0.5196353 @ -0.000024076 -0.000014482 0.000000937 -0.000003445 -0.000000318 0.000001255 -0.000001013 0.000005063 -0.000001862 0.000000065 -0.000005766 0.000002939 -0.000001615 -0.000002435 0.000001847 0.000000044 0.000005711 -0.000003731 0.000001362 0.000001024 -0.000000422 0.000002894 -0.000005084 0.000000390 0.000002025 -0.000005326 0.000004367 0.000002248 0.000001061 -0.000000378 -0.000003082 0.000003679 0.000000603 0.000001793 0.000008449 0.000000037 0.000001872 -0.000002609 0.000004875 -0.000006822 -0.000010791 -0.000009069 -0.000001750 0.000001502 0.000002422 0.000024307 0.000016909 -0.000008948 0.000007588 0.000020349 0.000007880 0.000001306 -0.000002088 -0.000003207 0.000005509 -0.000009417 -0.000000017 -0.000000322 -0.000000755 0.000000716 0.000000477 -0.000000211 0.000001604 0.000000611 -0.000000285 -0.000000544 -0.000000139 0.000001197 -0.000001959 0.000001736 -0.000000857 0.000000930 -0.000000590 -0.000000183 0.000000074 -0.000000189 -0.000000297 0.000001313 0.000000011 -0.000000581 -0.000000550 -0.000000254 0.000000014 0.000003409 -0.000000462 0.000000723 0.000001444 -0.000001169 0.000000814 -0.000001836 0.000000620 0.000000161 -0.000001194 -0.000000464 -0.000000113 0.000000754 0.000000083 -0.000000552 0.000001449 -0.000001024 -0.000000258 -0.000003191 -0.000000891 0.000000142 -0.000001096 0.000000122 -0.000000780 0.000002736 0.000000461 -0.000000516 0.000004021 -0.000000301 -0.000002508 -0.000002856 0.000000591 -0.000002244 -0.000004793 -0.000000573 -0.000000508 0.000001286 0.000000586 -0.000001439 0.000002740 0.000001455 0.000002018 -0.000002052 -0.000001989 0.000002036 -0.000002164 0.000000324 -0.000000351 0.000004807 -0.000000243 -0.000000096 0.000003458 -0.000000825 -0.000001352 0.000004302 -0.000000681 -0.000004105 -0.000001924 -0.000000507 -0.000000174 -0.000002590 -0.000001362 0.000001511 -0.000002186 0.000001725 0.000000403 -0.000002436 -0.000001245 0.000002408 -0.000002791 -0.000001534 -0.000000044 -0.000000052 -0.000003247 0.000001352 -0.000000744 236.1806999999999 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000008042 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-102638.inp" -scrdir="/scratch/" chk=000008042-Freq.chk nprocshared=24 mem=100GB #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 000008042 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 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000065 0.000023 0.096005 0.023736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.817219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1319.9490665672 258 592 258 76 76 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 53 53 53 1.00e+00 60 F C17H34O2 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 0 236.1806999999999 AuxInfo=1/0/N:15,18,19,13,11,9,7,5,3,4,6,8,10,12,14,17,16,2,1/E:(2,3)/CRV:17.3,18.1/rA:53OO1CCCCCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s1s2s14;s1;s17;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0338633 0.0533012 0.0515017 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= 16653 NPrTT= 81504 LenC2= 11304 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.13D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 234 234 234 234 234 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -816.988258525706 -817.193166798847 -0.204908273141 -817.360501257114 -0.167334458266 -815.916954063083 1.443547194031 -817.407463966031 -1.490509902948 -817.560769653375 -0.153305687344 -817.565203748104 -0.004434094729 -817.566291835660 -0.001088087556 -817.566360113493 -0.000068277833 -817.566309147531 0.000050965962 -817.566307144016 0.000002003515 -817.566309512833 -0.000002368818 -817.566309556997 -0.000000044164 -817.566309569020 -0.000000012023 -817.566309572291 -0.000000003271 -817.566309572348 -0.000000000058 -817.566309572338 0.000000000010 -817.566309572 17 8.131060785028e+02 -4.540891117579e+03 1.590269662937e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567077554. IVT= 226528 IEndB= 226528 NGot= 13421772800 MDV= 12863382107 LenX= 12863382107 LenY= 12863315102 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= 33411 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 13421772008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566866505. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 1.64D+02 3.95D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 2.88D+01 2.16D+00. 159 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.69D-02 1.55D-02. 156 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.11D-06 2.20D-04. 58 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.09D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 694 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.851 4.241 177.161 -5.114 -0.616 158.353 289.665 10.873 282.646 -15.795 6.486 296.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2141.700S 2017-04-16T02:41:04.000+02:00 -18.79521 -18.75309 -10.02068 -9.95983 -9.90757 -9.89127 -9.89040 -9.88859 -9.88342 -9.88207 -9.88100 -9.88052 -9.88041 -9.88036 -9.88033 -9.88021 -9.88015 -9.88008 -9.87552 -0.99658 -0.92048 -0.73315 -0.72534 -0.71788 -0.70682 -0.68856 -0.66453 -0.63608 -0.62678 -0.60512 -0.57560 -0.55099 -0.52768 -0.51157 -0.50843 -0.50275 -0.50129 -0.48672 -0.44618 -0.42382 -0.41953 -0.41345 -0.40470 -0.39987 -0.39448 -0.38222 -0.37556 -0.37302 -0.36823 -0.35951 -0.35586 -0.35083 -0.34688 -0.34604 -0.33920 -0.33061 -0.32536 -0.31675 -0.31478 -0.30840 -0.30693 -0.30184 -0.29239 -0.28708 -0.28379 -0.28034 -0.27496 -0.27377 -0.27324 -0.27027 -0.26858 -0.26611 -0.26604 -0.24887 -0.24446 -0.22015 -0.03856 0.06112 0.08062 0.08915 0.09126 0.09222 0.09487 0.09693 0.10727 0.11112 0.11482 0.11834 0.12361 0.12917 0.13823 0.14325 0.14505 0.14768 0.15046 0.15219 0.15402 0.15562 0.15621 0.16235 0.16863 0.17436 0.17751 0.18014 0.18200 0.18377 0.18500 0.18901 0.18969 0.19172 0.19395 0.19648 0.19992 0.20275 0.20287 0.20779 0.20945 0.21494 0.21688 0.22696 0.23209 0.23706 0.23999 0.24402 0.24906 0.25347 0.25833 0.26840 0.27095 0.27369 0.27896 0.28239 0.28283 0.28860 0.29978 0.30526 0.31075 0.31239 0.31335 0.31451 0.32371 0.32627 0.33101 0.33721 0.34177 0.35356 0.35687 0.36426 0.36697 0.37333 0.38446 0.39083 0.39288 0.39955 0.40298 0.41200 0.41583 0.42959 0.43900 0.44624 0.46268 0.47313 0.47493 0.48316 0.49693 0.50105 0.50740 0.51245 0.51476 0.52125 0.52429 0.54148 0.55428 0.55930 0.56688 0.57763 0.58904 0.63262 0.63666 0.69856 0.73002 0.75234 0.80660 0.82321 0.83928 0.84283 0.85688 0.87410 0.87650 0.88152 0.90433 0.92479 0.94834 0.95370 0.95876 0.96819 0.97320 0.97964 0.98076 0.99853 1.00405 1.01215 1.01489 1.01892 1.03157 1.03938 1.05704 1.06558 1.08707 1.08920 1.09579 1.09982 1.11262 1.11785 1.12215 1.12425 1.13194 1.15130 1.16124 1.16456 1.17836 1.18272 1.18396 1.18612 1.19097 1.20554 1.22401 1.23265 1.25182 1.27530 1.30275 1.34200 1.35117 1.38258 1.43622 1.50322 1.57344 1.69229 1.75533 22.40252 22.48249 22.49173 22.53660 22.56886 22.59106 22.61170 22.62455 22.62968 22.63301 22.65144 22.66587 22.67640 22.68639 22.69603 22.69940 22.69970 41.52424 41.56066 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 O O 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 -0.278825 -0.255290 -0.385906 -0.385333 -0.384314 -0.386328 -0.382216 -0.374397 -0.372372 -0.384544 -0.353546 -0.375670 -0.356508 -0.534618 -0.696906 0.264663 0.034040 -0.684696 -0.681973 0.192150 0.194430 0.195196 0.191506 0.193627 0.191911 0.196240 0.190422 0.192248 0.191132 0.185486 0.198403 0.188710 0.189568 0.184345 0.222610 0.187212 0.187735 0.220965 0.200761 0.194429 0.194868 0.243242 0.238024 0.209685 0.209465 0.214660 0.231191 0.223165 0.207449 0.231103 0.218860 0.211151 0.252790 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C C C C C C C C C -0.278825 -0.255290 0.000675 0.001370 0.001224 0.000335 0.001163 0.009491 0.005905 0.022412 0.021402 0.046056 0.032789 -0.053352 -0.063095 0.264663 0.265231 -0.022979 0.000827 0.00000 4.11703737e-01 8.87732207e-02 -5.21222710e-01 2.46851392e+02 4.24107640e+00 1.77160975e+02 -5.11427241e+00 -6.16387237e-01 1.58353043e+02 -12.7049 -5.6525 -0.0017 -0.0016 0.0016 2.3566 9.1132 11.2556 22.8632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.8746 8.7753 21.9410 27.2726 33.6949 53.0052 56.0784 66.4936 76.2502 87.3920 91.8998 101.4680 123.2964 124.5318 143.9261 148.5937 148.7999 161.0641 170.1035 189.1936 220.1691 225.1592 238.0898 258.8068 271.4043 317.9718 330.7261 381.7084 395.7545 411.0672 443.9174 471.2774 484.2094 515.2931 558.4308 640.0221 718.6443 720.2901 724.5067 733.8996 751.8011 773.2689 786.5301 822.1277 850.7278 859.6503 887.3297 889.3098 910.0107 924.8149 939.3195 943.2865 977.5436 984.9373 990.4421 1007.7605 1026.5838 1032.4983 1041.3136 1062.8839 1076.1685 1078.3521 1080.7417 1082.9861 1086.2699 1094.0844 1107.3776 1122.8381 1151.8835 1156.2751 1180.5873 1184.2387 1187.4632 1203.0832 1212.3081 1229.1651 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