Gaussian 09 GINC-KIMIK2024 CBGUSER 000285270 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,14,13,19,21,20,22,9,10,11,12,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,23.3,24.3,27.1,28.1/rA:56O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29757.inp" -scrdir="/scratch/" chk=000285270.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000285270 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 7 15 45 8 16 46 6 7 9 29 8 10 30 11 31 12 32 13 33 34 14 35 36 14 37 38 13 39 40 41 43 42 44 17 18 19 21 20 22 23 47 24 48 25 49 26 50 27 51 28 52 27 53 28 54 55 56 1.2213 1.2214 1.487 1.394 1.014 1.4871 1.3934 1.0139 1.5451 1.5553 1.5387 1.118 1.5554 1.5386 1.1183 1.5431 1.1281 1.5428 1.1281 1.5325 1.1078 1.1073 1.5324 1.1071 1.108 1.5332 1.1075 1.1073 1.5332 1.1077 1.1073 1.1075 1.1063 1.1062 1.1076 1.5003 1.5004 1.4011 1.4005 1.4009 1.4006 1.3977 1.0913 1.3979 1.0915 1.3979 1.0896 1.3977 1.0893 1.3989 1.0891 1.3987 1.0892 1.3991 1.0889 1.3992 1.0889 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 7 7 15 8 8 16 6 6 6 7 7 9 5 5 5 8 8 10 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 33 6 6 6 14 14 35 7 7 7 14 14 37 8 8 8 13 13 39 9 9 9 12 12 41 10 10 10 11 11 42 1 1 3 2 2 4 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 45 45 16 46 46 7 9 29 9 29 29 8 10 30 10 30 30 5 11 31 11 31 31 6 12 32 12 32 32 13 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 12 41 43 41 43 43 11 42 44 42 44 44 3 17 17 4 18 18 19 21 21 20 22 22 23 47 47 24 48 48 25 49 49 26 50 50 27 51 51 28 52 52 27 53 53 28 54 54 25 55 55 26 56 56 121.3687 116.7953 121.6638 121.405 116.8502 121.7211 111.824 110.6986 108.2958 111.1178 106.2449 108.4641 111.7854 110.757 108.2989 111.1307 106.2107 108.4591 112.2995 109.2986 107.2663 110.8439 108.05 108.9607 112.1919 109.3879 107.2865 110.8326 108.0326 108.9905 111.3873 109.9165 110.2551 110.3044 109.4995 105.3045 111.3977 110.318 109.9145 109.534 110.2908 105.2074 112.7565 108.6616 109.781 109.7083 110.0396 105.6377 112.7399 108.661 109.8054 109.695 110.0306 105.6551 111.3999 109.6748 110.19 109.6206 110.2956 105.4903 111.4146 110.1639 109.6542 110.2957 109.6372 105.5054 121.3665 123.8092 114.8235 121.3948 123.7964 114.7988 118.5486 121.0178 120.4084 118.5994 120.9505 120.4255 119.6729 119.8595 120.4636 119.6591 119.8552 120.4826 119.645 120.3073 120.0426 119.6398 120.3392 120.0163 120.0521 119.8857 120.0609 120.0571 119.8702 120.0718 120.0847 119.9074 120.0075 120.0808 119.9237 119.9952 120.1303 119.9389 119.93 120.1322 119.9442 119.923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 15 15 15 45 45 45 7 7 45 45 16 16 16 46 46 46 8 8 46 46 7 7 7 9 9 9 29 29 29 6 6 6 9 9 9 29 29 29 6 6 6 7 7 7 29 29 29 5 5 5 10 10 10 30 30 30 5 5 5 8 8 8 30 30 30 3 3 3 5 5 5 31 31 31 4 4 4 6 6 6 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 47 47 18 18 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 54 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 5 11 31 5 11 31 1 17 1 17 6 12 32 6 12 32 2 18 2 18 8 10 30 8 10 30 8 10 30 3 11 31 3 11 31 3 11 31 13 33 34 13 33 34 13 33 34 4 12 32 4 12 32 4 12 32 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 12 41 43 12 41 43 12 41 43 11 42 44 11 42 44 11 42 44 10 42 44 10 42 44 10 42 44 9 41 43 9 41 43 9 41 43 19 21 19 21 20 22 20 22 23 47 23 47 25 49 25 49 24 48 24 48 26 50 26 50 27 51 27 51 28 52 28 52 27 53 27 53 28 54 28 54 25 55 25 55 26 56 26 56 23 55 23 55 24 56 24 56 106.3509 -130.2071 -12.215 -68.9557 54.4863 172.4783 0.3303 -179.3475 175.4076 -4.2701 -105.7996 130.7828 12.6957 72.4602 -50.9574 -169.0444 -1.8456 179.2641 179.9797 1.0894 179.9559 55.4388 -63.3758 -55.5591 179.9239 61.1093 63.2256 -61.2915 179.894 69.4 -53.1727 -172.4967 -54.8509 -177.4236 63.2524 -172.6367 64.7905 -54.5335 56.645 179.2115 -65.1337 -178.4686 -55.9021 59.7527 -62.0376 60.5289 176.1837 -69.3177 53.2857 172.6286 54.9906 177.594 -63.0632 172.757 -64.6396 54.7033 -56.5483 65.3246 -179.1031 178.5631 -59.564 56.0082 62.1694 -175.9578 -60.3855 -71.7177 166.4347 51.3588 52.5817 -69.2659 175.6582 171.3568 49.5092 -65.5666 71.5904 -166.5902 -51.4807 -52.6271 69.1923 -175.6982 -171.3926 -49.5732 65.5363 -55.8554 -177.3985 66.8997 -178.1986 60.2583 -55.4434 66.3605 -55.1826 -170.8843 55.8142 -66.9329 177.3739 -66.5118 170.7412 55.048 178.1524 55.4053 -60.2879 -54.1993 68.4721 -175.769 67.0551 -170.2734 -54.5145 -177.1316 -54.4601 61.2987 54.2042 175.7788 -68.4903 -67.0289 54.5457 170.2766 177.1498 -61.2757 54.4552 -53.0156 125.165 126.6532 -55.1661 -53.9647 124.2368 124.8955 -56.903 179.1506 -0.1277 0.9585 -178.3198 -178.8653 0.3144 -0.7184 178.4614 179.0883 -0.2759 0.8771 -178.4871 -178.8087 0.4075 -0.6399 178.5762 -0.5134 179.8905 178.7605 -0.8356 -0.481 179.8792 178.8791 -0.7607 0.0334 179.7933 -179.1486 0.6113 0.0067 179.8045 -179.212 0.5857 -0.1661 -179.8471 179.4292 -0.2517 -0.147 -179.8598 179.4921 -0.2207 0.4078 -179.9113 -179.3519 0.3291 0.3857 -179.9014 -179.4118 0.301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20135 LenP2D= 61305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.76D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00433 0.00456 0.00483 0.00523 0.00562 0.00567 0.00579 0.00768 0.01011 0.01074 0.01436 0.01518 0.01664 0.01676 0.01723 0.01770 0.02032 0.02083 0.02094 0.02099 0.02100 0.02102 0.02106 0.02106 0.02108 0.02108 0.02110 0.02110 0.02112 0.02114 0.02130 0.02161 0.02319 0.02361 0.03352 0.03563 0.03880 0.03915 0.04173 0.04223 0.04279 0.04482 0.04588 0.04654 0.04721 0.04790 0.04801 0.04817 0.04843 0.05233 0.05491 0.05583 0.05633 0.05720 0.05809 0.06142 0.07088 0.07288 0.08078 0.08092 0.08190 0.08205 0.08217 0.08228 0.08781 0.09600 0.11488 0.11729 0.12646 0.13172 0.13864 0.14138 0.15494 0.15934 0.15965 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16015 0.16049 0.16269 0.16764 0.18008 0.19499 0.19901 0.21802 0.21958 0.22000 0.22004 0.22027 0.22054 0.22411 0.22443 0.23485 0.23534 0.23969 0.24988 0.25033 0.25481 0.25892 0.26583 0.26629 0.27047 0.27825 0.28449 0.28491 0.28541 0.28770 0.28990 0.30073 0.30775 0.31049 0.31764 0.31786 0.32656 0.32750 0.32813 0.32822 0.32851 0.32860 0.32863 0.32872 0.32882 0.32893 0.32917 0.32999 0.33036 0.33150 0.33531 0.34164 0.34652 0.34674 0.34874 0.34883 0.34901 0.34912 0.34915 0.34934 0.34942 0.35026 0.41603 0.41691 0.41715 0.41867 0.44264 0.45258 0.45407 0.45501 0.45623 0.45695 0.45825 0.45835 0.45988 0.46599 0.46682 0.49888 0.81166 0.94716 RFO step: Lambda=-2.07981040D-08. 1 2 0.00102909 0.00000038 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 2.40711 2.40693 2.79653 2.61965 1.92858 2.79778 2.62080 1.92880 2.94009 2.95196 2.92488 2.10606 2.95258 2.92422 2.10661 2.92862 2.08975 2.92758 2.09049 2.91994 2.09024 2.09523 2.91993 2.09482 2.09031 2.92562 2.09486 2.09086 2.92652 2.09428 2.09116 2.09103 2.10096 2.10115 2.09103 2.85442 2.85513 2.68004 2.68345 2.68019 2.68365 2.66486 2.06906 2.66470 2.06903 2.66937 2.07340 2.66916 2.07330 2.67456 2.07025 2.67447 2.07022 2.67235 2.07040 2.67245 2.07037 2.07056 2.07054 2.14124 2.06292 2.07902 2.13844 2.05758 2.07615 1.95334 1.94611 1.87319 1.95467 1.83807 1.89230 1.94805 1.94844 1.87834 1.95560 1.83654 1.89080 1.96605 1.92162 1.82937 1.93600 1.88580 1.92162 1.96430 1.91967 1.83361 1.93490 1.88667 1.92167 1.95383 1.91705 1.89973 1.93598 1.89972 1.85442 1.95287 1.90060 1.91715 1.89931 1.93536 1.85559 1.95882 1.88708 1.90933 1.89691 1.93985 1.86885 1.95932 1.88609 1.91131 1.89674 1.93931 1.86796 1.93767 1.92183 1.91551 1.91386 1.92781 1.84504 1.93661 1.91624 1.92143 1.92608 1.91492 1.84656 2.13349 2.12062 2.02901 2.13160 2.12069 2.03080 2.04896 2.15416 2.07972 2.04717 2.15690 2.07888 2.10280 2.06006 2.12028 2.10339 2.05830 2.12147 2.10042 2.10800 2.07388 2.10083 2.11009 2.07158 2.09641 2.09248 2.09428 2.09640 2.09231 2.09447 2.09660 2.09161 2.09491 2.09673 2.09163 2.09478 2.09019 2.09769 2.09525 2.08990 2.09789 2.09535 1.81193 -2.30031 -0.23416 -1.32550 0.84544 2.91160 -0.08804 3.06512 3.04935 -0.08067 -1.80051 2.31590 0.24830 1.50186 -0.66491 -2.73252 0.02584 -3.10144 3.00502 -0.12226 3.13502 0.93123 -1.14145 -0.94330 3.13610 1.06342 1.12666 -1.07713 3.13338 1.23518 -0.92783 -3.03565 -0.96502 -3.12803 1.04734 -3.01826 1.10192 -1.00590 0.95395 3.11273 -1.14685 -3.12510 -0.96632 1.05729 -1.10455 1.05423 3.07784 -1.21828 0.94006 3.04782 0.98158 3.13992 -1.03551 3.03259 -1.09225 1.01550 -0.94980 1.15044 -3.10719 3.13374 -1.04920 0.97635 1.11544 -3.06750 -1.04195 -1.23680 2.95437 0.92485 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-0.00046 -0.00058 -0.00004 0.00000 0.00002 0.00005 0.00009 0.00011 0.00002 0.00006 0.00008 -0.00025 -0.00017 -0.00014 -0.00029 -0.00021 -0.00018 -0.00030 -0.00022 -0.00019 0.00015 0.00014 0.00018 0.00018 0.00017 0.00021 0.00018 0.00017 0.00021 -0.00032 -0.00020 -0.00011 -0.00033 -0.00022 -0.00012 -0.00030 -0.00019 -0.00009 0.00011 0.00011 0.00010 0.00012 0.00011 0.00011 0.00005 0.00004 0.00004 0.00021 0.00028 0.00024 0.00021 0.00029 0.00024 0.00018 0.00026 0.00021 0.00021 0.00015 0.00019 0.00018 0.00013 0.00017 0.00003 -0.00002 0.00002 -0.00017 -0.00015 -0.00015 -0.00017 -0.00014 -0.00014 -0.00018 -0.00016 -0.00016 -0.00008 -0.00006 -0.00007 -0.00005 -0.00002 -0.00004 -0.00009 -0.00006 -0.00008 -0.00008 -0.00013 -0.00011 -0.00014 -0.00020 -0.00018 -0.00009 -0.00015 -0.00013 -0.00001 -0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00024 -0.00021 -0.00020 -0.00017 -0.00083 -0.00084 -0.00071 -0.00073 0.00008 0.00005 0.00006 0.00002 -0.00006 -0.00006 -0.00003 -0.00003 0.00011 0.00004 0.00012 0.00005 -0.00007 -0.00017 -0.00009 -0.00018 -0.00003 -0.00006 0.00000 -0.00002 -0.00004 -0.00012 0.00003 -0.00005 -0.00002 0.00003 -0.00002 0.00003 -0.00003 -0.00001 0.00007 0.00008 -0.00002 -0.00006 0.00001 -0.00004 -0.00008 -0.00005 0.00000 0.00002 0.00004 0.00008 0.00000 0.00004 0.00011 0.00009 0.00009 0.00007 2.40714 2.40698 2.79651 2.61961 1.92860 2.79777 2.62082 1.92879 2.94009 2.95194 2.92488 2.10606 2.95256 2.92423 2.10660 2.92857 2.08979 2.92763 2.09050 2.91996 2.09023 2.09521 2.91994 2.09483 2.09032 2.92564 2.09485 2.09086 2.92654 2.09427 2.09114 2.09103 2.10095 2.10114 2.09104 2.85442 2.85512 2.68004 2.68343 2.68021 2.68363 2.66484 2.06906 2.66466 2.06902 2.66938 2.07340 2.66918 2.07328 2.67457 2.07024 2.67450 2.07022 2.67232 2.07040 2.67240 2.07036 2.07055 2.07054 2.14123 2.06307 2.07887 2.13839 2.05775 2.07598 1.95331 1.94612 1.87318 1.95475 1.83804 1.89228 1.94807 1.94845 1.87828 1.95556 1.83661 1.89081 1.96613 1.92155 1.82942 1.93595 1.88580 1.92163 1.96423 1.91975 1.83344 1.93500 1.88675 1.92166 1.95379 1.91707 1.89975 1.93598 1.89971 1.85444 1.95291 1.90055 1.91713 1.89931 1.93536 1.85562 1.95879 1.88707 1.90934 1.89688 1.93989 1.86889 1.95933 1.88608 1.91135 1.89670 1.93931 1.86798 1.93764 1.92181 1.91552 1.91386 1.92784 1.84505 1.93658 1.91620 1.92148 1.92608 1.91492 1.84658 2.13349 2.12062 2.02902 2.13159 2.12067 2.03084 2.04901 2.15408 2.07975 2.04725 2.15681 2.07889 2.10278 2.06005 2.12031 2.10337 2.05830 2.12150 2.10040 2.10794 2.07396 2.10084 2.10998 2.07169 2.09641 2.09251 2.09426 2.09641 2.09234 2.09443 2.09660 2.09158 2.09494 2.09671 2.09161 2.09481 2.09020 2.09766 2.09527 2.08992 2.09786 2.09536 1.81201 -2.30030 -0.23415 -1.32590 0.84497 2.91112 -0.08841 3.06472 3.04948 -0.08059 -1.80038 2.31590 0.24837 1.50238 -0.66453 -2.73206 0.02574 -3.10166 3.00456 -0.12284 3.13498 0.93123 -1.14143 -0.94325 3.13618 1.06353 1.12668 -1.07708 3.13346 1.23493 -0.92800 -3.03579 -0.96532 -3.12825 1.04715 -3.01856 1.10170 -1.00609 0.95410 3.11287 -1.14666 -3.12492 -0.96615 1.05750 -1.10438 1.05440 3.07805 -1.21860 0.93985 3.04770 0.98125 3.13970 -1.03563 3.03229 -1.09244 1.01541 -0.94969 1.15055 -3.10709 3.13385 -1.04910 0.97646 1.11549 -3.06746 -1.04191 -1.23660 2.95465 0.92509 0.95158 -1.14036 3.11326 3.03805 0.94611 -1.08345 1.22934 -2.96246 -0.93344 -0.95441 1.13698 -3.11718 -3.04146 -0.95007 1.07895 -0.95762 -3.08049 1.17861 -3.10573 1.05458 -0.96950 1.14317 -0.97970 -3.00378 0.96357 -1.17021 3.08684 -1.13739 3.01202 0.98588 3.11067 0.97689 -1.04925 -0.97049 1.15753 -3.09759 1.11572 -3.03944 -1.01138 -3.11503 -0.98701 1.04105 0.96346 3.09097 -1.16561 -1.12174 1.00577 3.03237 3.11058 -1.04509 0.98151 -0.37814 2.73498 2.75201 -0.41805 -0.32836 2.78984 2.79914 -0.36584 3.13639 0.00545 0.02202 -3.10893 -3.12879 -0.03302 -0.01615 3.07963 -3.14147 0.00722 0.02243 -3.11207 -3.13642 -0.03504 -0.01862 3.08276 -0.01083 3.13488 3.11974 -0.01774 -0.00933 3.13478 3.12490 -0.01417 -0.00089 3.12879 -3.09755 0.03213 0.00174 3.13290 -3.10050 0.03066 -0.00645 -3.13665 3.13103 0.00082 -0.00780 -3.13889 3.13127 0.00018 0.01227 -3.14069 -3.11739 0.01283 0.01157 -3.14051 -3.11957 0.01153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.005404 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.719782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 15 16 7 15 45 8 16 46 6 7 9 29 8 10 30 11 31 12 32 13 33 34 14 35 36 14 37 38 13 39 40 41 43 42 44 17 18 19 21 20 22 23 47 24 48 25 49 26 50 27 51 28 52 27 53 28 54 55 56 1.2738 1.2737 1.4799 1.3863 1.0206 1.4805 1.3869 1.0207 1.5558 1.5621 1.5478 1.1145 1.5624 1.5474 1.1148 1.5498 1.1058 1.5492 1.1062 1.5452 1.1061 1.1087 1.5452 1.1085 1.1061 1.5482 1.1086 1.1064 1.5486 1.1082 1.1066 1.1065 1.1118 1.1119 1.1065 1.5105 1.5109 1.4182 1.42 1.4183 1.4201 1.4102 1.0949 1.4101 1.0949 1.4126 1.0972 1.4125 1.0971 1.4153 1.0955 1.4153 1.0955 1.4141 1.0956 1.4142 1.0956 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 7 7 15 8 8 16 6 6 6 7 7 9 5 5 5 8 8 10 3 3 3 5 5 11 4 4 4 6 6 12 5 5 5 13 13 33 6 6 6 14 14 35 7 7 7 14 14 37 8 8 8 13 13 39 9 9 9 12 12 41 10 10 10 11 11 42 1 1 3 2 2 4 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 3 3 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 45 45 16 46 46 7 9 29 9 29 29 8 10 30 10 30 30 5 11 31 11 31 31 6 12 32 12 32 32 13 33 34 33 34 34 14 35 36 35 36 36 14 37 38 37 38 38 13 39 40 39 40 40 12 41 43 41 43 43 11 42 44 42 44 44 3 17 17 4 18 18 19 21 21 20 22 22 23 47 47 24 48 48 25 49 49 26 50 50 27 51 51 28 52 52 27 53 53 28 54 54 25 55 55 26 56 56 122.6839 118.1966 119.119 122.5235 117.8908 118.9544 111.9181 111.5041 107.3261 111.9945 105.3135 108.4207 111.6148 111.6376 107.6209 112.0478 105.2259 108.335 112.6466 110.1006 104.8151 110.9247 108.0486 110.101 112.5461 109.9892 105.0584 110.8618 108.0982 110.1036 111.9465 109.8389 108.8466 110.9233 108.846 106.2504 111.8911 108.8964 109.8446 108.8222 110.8881 106.3173 112.2321 108.1219 109.3967 108.6852 111.1455 107.0769 112.261 108.0651 109.5103 108.6751 111.1145 107.026 111.0206 110.1128 109.7506 109.6559 110.4553 105.7131 110.9594 109.7922 110.0901 110.3561 109.7169 105.8003 122.2399 121.5027 116.254 122.132 121.5065 116.3563 117.3966 123.4243 119.1594 117.2944 123.5815 119.1109 120.4816 118.0325 121.483 120.5155 117.9322 121.551 120.3452 120.7795 118.8244 120.369 120.8992 118.6929 120.1157 119.8904 119.9935 120.115 119.8808 120.004 120.1266 119.8404 120.0295 120.1337 119.8417 120.022 119.7591 120.1885 120.0492 119.7427 120.2001 120.0545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 15 15 15 45 45 45 7 7 45 45 16 16 16 46 46 46 8 8 46 46 7 7 7 9 9 9 29 29 29 6 6 6 9 9 9 29 29 29 6 6 6 7 7 7 29 29 29 5 5 5 10 10 10 30 30 30 5 5 5 8 8 8 30 30 30 3 3 3 5 5 5 31 31 31 4 4 4 6 6 6 32 32 32 5 5 5 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 8 8 8 39 39 39 40 40 40 1 1 3 3 2 2 4 4 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 47 47 18 18 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 22 22 54 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 5 11 31 5 11 31 1 17 1 17 6 12 32 6 12 32 2 18 2 18 8 10 30 8 10 30 8 10 30 3 11 31 3 11 31 3 11 31 13 33 34 13 33 34 13 33 34 4 12 32 4 12 32 4 12 32 14 35 36 14 35 36 14 35 36 14 37 38 14 37 38 14 37 38 13 39 40 13 39 40 13 39 40 12 41 43 12 41 43 12 41 43 11 42 44 11 42 44 11 42 44 10 42 44 10 42 44 10 42 44 9 41 43 9 41 43 9 41 43 19 21 19 21 20 22 20 22 23 47 23 47 25 49 25 49 24 48 24 48 26 50 26 50 27 51 27 51 28 52 28 52 27 53 27 53 28 54 28 54 25 55 25 55 26 56 26 56 23 55 23 55 24 56 24 103.816 -131.7983 -13.4165 -75.9453 48.4404 166.8222 -5.0446 175.6186 174.7146 -4.6222 -103.1614 132.6915 14.2263 86.0503 -38.0968 -156.562 1.4805 -177.6997 172.1749 -7.0052 179.6232 53.3554 -65.4003 -54.0472 179.685 60.9294 64.5527 -61.7151 179.5292 70.7705 -53.1608 -173.9297 -55.2918 -179.2231 60.008 -172.9336 63.1351 -57.6338 54.6572 178.3464 -65.7094 -179.0551 -55.3658 60.5784 -63.2863 60.4029 176.3471 -69.8023 53.8614 174.627 56.2405 179.9041 -59.3302 173.7548 -62.5815 58.1841 -54.4197 65.9154 -178.0288 179.55 -60.115 55.9409 63.91 -175.755 -59.6991 -70.8637 169.273 52.99 54.5094 -65.354 178.3631 174.0568 54.1935 -62.0895 70.424 -169.7451 -53.4931 -54.6939 65.1371 -178.6109 -174.2647 -54.4337 61.8183 -54.858 -176.4909 67.5379 -177.9358 60.4313 -55.5399 65.509 -56.124 -172.0951 55.2135 -67.0447 176.8673 -65.1648 172.5771 56.489 178.2332 55.9751 -60.1129 -55.6002 66.3294 -177.4722 63.9345 -174.1359 -57.9375 -178.4729 -56.5433 59.655 55.2031 177.1029 -66.7831 -64.2721 57.6278 173.7418 178.2218 -59.8784 56.2356 -21.6519 156.715 157.6901 -23.9429 -18.7659 159.8947 160.4198 -20.9196 179.6974 0.3095 1.2581 -178.1298 -179.263 -1.8886 -0.9233 176.4511 -179.9994 0.4112 1.2778 -178.3117 -179.6993 -1.9982 -1.0617 176.6394 -0.6185 179.6186 178.748 -1.015 -0.5324 179.6162 179.0419 -0.8095 -0.0502 179.2648 -177.4755 1.8395 0.1015 179.5028 -177.6497 1.7516 -0.3684 -179.7135 179.3943 0.0492 -0.4426 -179.8423 179.4086 0.0089 0.7008 -179.9532 -178.6129 0.7331 0.6564 -179.9431 -178.7439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 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2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0579 0.2718 -0.1202 0.3028 -155.6026 -164.2153 -171.3365 -22.0747 -25.6133 -10.7624 8.1155 -0.4972 -7.6184 -22.0747 -25.6133 -10.7624 52.6453 -7.9636 3.1037 24.1256 54.9828 -2.6207 -45.1277 3.6319 -5.4591 24.3196 -16425.5406 -1688.8370 -1533.2417 -435.7340 -685.7131 192.0878 102.9795 -60.2216 71.7570 -3242.3585 -3464.9446 -564.3946 -98.6805 -51.0554 15.2283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,14,13,19,21,20,22,9,10,11,12,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,23.3,24.3,27.1,28.1/rA:56O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4867138 0.0657056 0.0648912 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= 301 301 301 301 301 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 127932 LenC2= 20036 LenP2D= 60826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.00D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 298 298 299 299 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1189.20267844389 -1189.16946891950 0.033209524386 -1189.54663623640 -0.377167316902 -1189.58251995890 -0.035883722495 -1189.75677343265 -0.174253473750 -1189.76111945316 -0.004346020513 -1189.76193422131 -0.000814768146 -1189.76212414949 -0.000189928181 -1189.76213416404 -0.000010014549 -1189.76221168779 -0.000077523754 -1189.76222525436 -0.000013566571 -1189.76222035527 0.000004899097 -1189.76222571287 -0.000005357609 -1189.76222592217 -0.000000209295 -1189.76222592265 -0.000000000476 -1189.76222592283 -0.000000000184 -1189.76222592283 -0.000000000002 -1189.76222592 17 1.184619641544e+03 -7.810262799365e+03 2.915113044658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. 2.27807683e-02 1.06946764e-01 -4.72709575e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001674470 -0.034277807 -0.060363103 0.003609290 0.038993893 0.057182822 0.007947229 -0.006600536 -0.006744045 -0.009454553 0.003507693 0.008698503 -0.004508541 0.000610895 -0.003040260 0.003962590 -0.000398531 0.003259954 -0.002920368 -0.010570602 -0.003345045 0.002716418 0.009465962 0.003958496 -0.002222705 -0.004554664 -0.007240989 0.001932520 0.004896190 0.007477205 -0.002314224 -0.009033321 -0.000009705 0.002576026 0.009096736 0.000021914 -0.002936224 0.003396583 -0.007138779 0.003055303 -0.003485563 0.007146889 0.006351535 0.029303495 0.053348640 -0.007540512 -0.031834416 -0.051600922 0.010361015 -0.004977966 -0.003334007 -0.009467712 0.007174955 0.001777507 0.000356615 0.001651186 -0.009106371 0.003869863 0.007987759 0.002778164 0.003583828 -0.002790178 0.007180596 -0.006211449 -0.004188019 -0.001982383 -0.003129340 0.005950063 -0.007676284 0.007900839 0.006550053 -0.000344579 -0.004620809 -0.001297944 0.009269189 0.000184702 -0.010363160 -0.001726239 -0.009284545 0.005600726 0.003988437 0.008798283 -0.006757071 -0.003423604 -0.002112212 0.000978866 0.001395832 0.002231248 -0.001072093 -0.001398757 -0.002074022 0.010884910 0.009707647 0.002126071 -0.010746791 -0.009737854 0.000394909 -0.000592771 0.000400166 0.000379066 0.000864110 0.002586976 -0.000380463 -0.001021345 -0.002531219 -0.000444917 0.000425609 -0.000506536 0.002368829 0.001147137 -0.000474757 -0.001042315 0.000387274 -0.001584514 -0.002131468 -0.001366091 0.000518282 0.001029494 -0.000487567 0.001566270 0.000742241 0.000200083 -0.000051601 -0.002210231 0.002399410 0.000656877 0.002102917 -0.002355407 -0.000735212 -0.000734973 -0.000177750 0.000034424 -0.004788676 0.004190430 0.004099314 0.005286165 -0.002842652 -0.004996417 0.001595409 -0.000480094 -0.002199542 -0.000804216 0.002289611 0.000804234 0.002114071 -0.003022346 0.002429326 -0.004335958 -0.002141400 0.000772037 -0.001842907 0.003028001 -0.002646839 0.003803535 0.002032569 -0.000710108 -0.002137305 -0.000785346 0.004049258 0.000016019 -0.004656890 -0.000521616 -0.003569650 0.002098437 0.001203378 0.003498735 -0.002234313 -0.001141046 0.060363103 0.010994371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1189.78143121325 -1189.78144412675 -0.000012913507 -1189.78144323457 0.000000892180 -1189.78144423786 -0.000001003285 -1189.78144425384 -0.000000015983 -1189.78144425656 -0.000000002713 -1189.78144425692 -0.000000000361 -1189.78144425688 0.000000000039 -1189.78144426 8 1.183614445997e+03 -7.764273058110e+03 2.892779503889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-14.023593 -9.998769 -9.998395 -9.935898 -9.935891 -9.925471 -9.925228 -9.922188 -9.921704 -9.918276 -9.918058 -9.917835 -9.917697 -9.914830 -9.914810 -9.911685 -9.911366 -9.903284 -9.903200 -9.898671 -9.898588 -9.898086 -9.897915 -9.887394 -9.887027 -0.940384 -0.939905 -0.845994 -0.842609 -0.786677 -0.785929 -0.762626 -0.727394 -0.702711 -0.695537 -0.684808 -0.684493 -0.679465 -0.670662 -0.647546 -0.591189 -0.582047 -0.564254 -0.556453 -0.553347 -0.552196 -0.544359 -0.533412 -0.530707 -0.505453 -0.502275 -0.484564 -0.483786 -0.445361 -0.437567 -0.431559 -0.427995 -0.413847 -0.411042 -0.408922 -0.405863 -0.401655 -0.399897 -0.391996 -0.389092 -0.382743 -0.382548 -0.376306 -0.369344 -0.360084 -0.351295 -0.347878 -0.344349 -0.342821 -0.329806 -0.328676 -0.326129 -0.320772 -0.319667 -0.317025 -0.313797 -0.310541 -0.307734 -0.307225 -0.304291 -0.292634 -0.281618 -0.279066 -0.261319 -0.251764 -0.237503 -0.237220 -0.233620 -0.233100 -0.214363 -0.209798 -0.200672 -0.198618 -0.072590 -0.071616 -0.047572 -0.047525 0.008970 0.010382 0.039793 0.041166 0.079450 0.091641 0.092988 0.095668 0.097369 0.099228 0.100808 0.105955 0.111815 0.113963 0.121265 0.122186 0.124627 0.124998 0.131138 0.135659 0.136353 0.142626 0.143309 0.153037 0.155816 0.160834 0.162139 0.164127 0.166676 0.171395 0.172270 0.175155 0.175836 0.180411 0.189195 0.191203 0.192369 0.199204 0.203139 0.208048 0.209919 0.218301 0.220737 0.222884 0.229720 0.229966 0.234674 0.237925 0.240530 0.244433 0.256358 0.258869 0.261906 0.266089 0.270346 0.270588 0.272997 0.274433 0.281537 0.286592 0.289793 0.293830 0.297165 0.304191 0.308724 0.320716 0.327493 0.329546 0.335584 0.338424 0.341109 0.345716 0.349681 0.356218 0.362280 0.366234 0.368063 0.368890 0.371055 0.373692 0.377962 0.382420 0.385235 0.386621 0.390110 0.397262 0.401334 0.402320 0.403928 0.409449 0.412087 0.414881 0.419788 0.421379 0.428238 0.437000 0.443355 0.444920 0.450299 0.459140 0.460508 0.466507 0.471273 0.475466 0.482847 0.485101 0.492576 0.498466 0.502065 0.506483 0.516651 0.519490 0.533002 0.545867 0.551933 0.558473 0.561961 0.575644 0.589318 0.592970 0.603836 0.612950 0.618194 0.618403 0.630265 0.651921 0.660726 0.662862 0.666499 0.671778 0.682500 0.703229 0.707073 0.713726 0.729562 0.753683 0.774483 0.783908 0.792386 0.813216 0.817947 0.822080 0.830301 0.854763 0.862429 0.864398 0.868810 0.887244 0.894256 0.904676 0.908901 0.919576 0.934728 0.941687 0.952936 0.958565 0.962946 0.971980 0.974702 0.982391 0.993947 0.997631 1.011398 1.030437 1.034488 1.049284 1.058231 1.063369 1.086421 1.097516 1.107176 1.118491 1.121850 1.126181 1.129666 1.135949 1.149406 1.163283 1.166647 1.170849 1.179202 1.204964 1.221319 1.222971 1.226718 1.238095 1.258277 1.269430 1.292968 1.299197 1.310298 1.318709 1.387816 1.399833 1.431899 1.475488 1.479216 1.494982 1.509713 1.571014 1.586706 1.739382 1.750640 22.287535 22.291876 22.459103 22.497307 22.497444 22.546176 22.546264 22.567313 22.580465 22.587188 22.595486 22.619391 22.641198 22.657310 22.660225 22.668194 22.669474 22.677274 22.680356 22.699239 22.712241 22.716296 22.767274 22.768165 31.518880 31.531927 41.583779 41.588979 29.117543 29.117493 22.044888 22.045034 15.957025 15.956999 15.958272 15.959037 15.953780 15.953753 15.954814 15.954846 15.955755 15.955823 15.956248 15.956238 15.955806 15.955792 15.954472 15.954481 15.958054 15.957054 15.958144 15.957056 15.958225 15.956971 15.957013 15.956991 2.429209 2.429279 2.011557 2.080141 1.497965 1.504219 1.456931 1.394582 1.521609 1.629863 1.614598 1.617559 1.594821 1.428483 1.529608 1.594714 1.599108 1.489289 1.459968 1.450172 1.395565 1.362489 1.508604 1.596806 1.247827 1.392291 1.142865 1.144782 1.194734 1.359623 1.253393 1.277468 1.310237 1.276320 1.149572 1.210326 1.192765 1.111617 1.311850 1.372330 1.189439 1.194922 1.208957 1.263874 1.275303 1.912407 1.813392 1.353699 1.360629 1.256671 1.221180 1.241363 1.260594 1.381338 1.435896 1.372007 1.452172 1.425650 1.455298 1.236432 1.235287 1.207444 1.182068 1.488342 1.415888 1.164917 1.161577 1.287737 1.324322 2.011388 1.915483 2.354247 2.324553 1.642301 1.643299 1.379044 1.379630 1.893927 1.918852 1.229160 1.383956 1.085748 1.223581 1.219255 1.416261 1.376687 1.363662 1.486095 1.323262 1.249126 1.206155 1.449085 1.159412 1.109332 1.284519 1.206689 1.295575 1.233722 1.399477 1.340839 1.202926 1.324084 1.299317 1.322238 1.405906 1.395830 1.372897 1.285694 1.367039 1.389830 1.465563 1.526466 1.670946 1.444994 1.776214 1.265629 1.054207 1.327726 1.285507 1.400081 1.202482 1.563609 1.356089 1.293084 1.252521 1.423747 1.395149 1.363467 1.393350 1.378615 1.460795 1.531025 1.538589 1.863736 1.683576 1.600474 1.467845 1.768177 1.527056 1.666389 1.303564 1.451070 1.709106 1.361037 1.468151 1.597089 1.680424 1.503833 1.744451 1.624274 1.740614 1.732176 1.744990 1.701071 1.990097 2.077221 1.673898 2.139917 1.745423 1.722688 2.093913 1.804763 1.688343 1.914893 1.837855 2.003570 2.070502 1.912592 2.020987 2.033493 2.088579 2.181885 2.087072 2.009689 2.257905 2.290860 2.087748 2.202820 2.051517 2.148888 2.014085 1.747207 2.083725 2.020612 2.123998 2.138689 2.260712 2.174992 2.095433 2.584627 2.169585 2.312638 2.181467 2.091569 2.034753 2.107507 2.024733 2.179879 2.371739 3.297359 3.061255 2.275945 1.915850 2.138885 2.207063 2.038476 2.114995 1.999908 2.400882 2.719689 2.672788 2.276442 2.368753 2.264608 2.352067 2.243699 2.402386 2.392955 2.176496 2.386688 2.784298 2.718062 2.717036 2.738271 2.870968 2.904890 2.901643 2.871575 2.895483 2.770476 2.903007 2.872943 2.858901 2.857247 2.934684 2.948550 2.989477 2.887264 2.950292 2.889455 3.036482 3.040106 2.957826 2.909910 3.037021 2.978412 3.018353 2.816333 2.735686 2.719762 2.665904 2.755476 2.762814 2.718089 2.686762 2.674346 2.791571 2.711191 2.771368 2.730434 2.738744 2.731768 2.765651 2.796925 2.749797 2.877590 2.799448 2.745266 2.785093 3.206569 2.778257 2.793207 2.911657 2.930141 3.408241 3.272060 3.787682 3.393910 5.184793 5.212119 57.410744 57.410339 57.422057 57.409147 57.409152 57.406135 57.406093 57.420332 57.405417 57.401449 57.409108 57.411700 57.409951 57.389898 57.392470 57.389212 57.391232 57.375213 57.369050 57.395475 57.394926 57.389447 57.381135 57.381291 80.073259 80.072880 105.843214 105.842840 1.183614445997D+03 PT9735.400S 2018-03-27T11:39:01.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13242 0.85925 0.96858 0.84546 1.29408 1.05556 1.06594 0.42176 0.32589 0.25552 1.13242 0.85925 0.96856 0.84573 1.28697 1.06091 1.06736 0.42973 0.31694 0.25796 1.15919 0.83111 0.82256 0.72980 0.97218 1.09610 1.03659 0.16426 0.35881 0.24532 1.15919 0.83110 0.82231 0.73355 0.97541 1.10100 1.02848 0.16283 0.38575 0.21692 1.17431 0.81401 0.71984 0.58117 0.87637 0.87394 0.87256 0.09430 0.01503 0.04504 1.17431 0.81401 0.72005 0.57966 0.87664 0.87422 0.87206 0.09978 0.01527 0.04416 1.17436 0.81405 0.72275 0.63824 0.78322 0.87874 0.92242 -0.00110 0.08888 0.09650 1.17436 0.81405 0.72294 0.63669 0.78283 0.87827 0.92314 -0.00072 0.08501 0.09808 1.17425 0.81417 0.71987 0.64434 0.88946 0.89449 0.89078 0.11475 0.14515 0.15571 1.17425 0.81416 0.71990 0.64446 0.88902 0.89436 0.89118 0.10738 0.14792 0.15551 1.17427 0.81417 0.72174 0.64065 0.91765 0.88660 0.86402 0.19840 0.15205 0.06983 1.17427 0.81418 0.72146 0.64241 0.91868 0.88693 0.86367 0.19691 0.15267 0.06964 1.17426 0.81421 0.72035 0.63145 0.88790 0.88878 0.89133 0.16021 0.14075 0.15230 1.17426 0.81420 0.72015 0.63189 0.88801 0.88875 0.89130 0.16216 0.14007 0.15208 1.17445 0.81396 0.79057 0.25480 0.88698 0.80555 0.83395 0.09932 0.13989 0.08810 1.17445 0.81396 0.79034 0.25465 0.88504 0.80936 0.83229 0.10844 0.14071 0.08650 1.17432 0.81386 0.75522 0.43470 0.87326 0.84015 0.91059 0.01063 0.05277 -0.15221 1.17432 0.81386 0.75563 0.43028 0.91407 0.91936 0.79076 -0.09848 -0.20183 0.19827 1.17437 0.81398 0.75389 0.55068 0.86836 0.83102 0.92385 0.13059 0.14771 0.20215 1.17437 0.81399 0.75430 0.54814 0.90813 0.94796 0.76753 0.04066 0.21932 0.21380 1.17436 0.81401 0.75226 0.53771 0.87837 0.84869 0.90279 0.15060 0.22474 0.12816 1.17436 0.81401 0.75206 0.53770 0.93502 0.91839 0.77714 0.20820 0.06159 0.23575 1.17439 0.81412 0.75686 0.50666 0.86867 0.84232 0.90979 0.08898 0.19912 0.06242 1.17439 0.81412 0.75665 0.50959 0.93297 0.92032 0.76742 0.13169 -0.00512 0.22343 1.17439 0.81413 0.75652 0.50289 0.87096 0.83044 0.91920 0.08354 0.10874 0.16091 1.17439 0.81412 0.75644 0.50307 0.91219 0.94055 0.76799 -0.03488 0.16634 0.22459 1.17440 0.81414 0.75735 0.51351 0.88279 0.83560 0.89903 0.18191 0.15629 0.01745 1.17440 0.81414 0.75733 0.51310 0.92899 0.92018 0.76847 0.10429 0.02078 0.23055 0.51388 0.28496 0.51380 0.28206 0.50269 0.23556 0.50268 0.23668 0.51349 0.26112 0.51407 0.27311 0.51474 0.27875 0.51325 0.25845 0.51365 0.28585 0.51332 0.26873 0.51331 0.28433 0.51317 0.26752 0.51430 0.26924 0.51746 0.29160 0.51760 0.29080 0.51424 0.26830 0.49911 0.19201 0.49923 0.19380 0.51539 0.22552 0.51516 0.22506 0.51809 0.22668 0.51879 0.23454 0.51866 0.24635 0.51862 0.24617 0.51890 0.24710 0.51895 0.24768 0.51854 0.24649 0.51854 0.24645 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 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0.34111 0.34572 0.34968 0.35622 0.36228 0.36623 0.36806 0.36889 0.37105 0.37369 0.37796 0.38242 0.38524 0.38662 0.39011 0.39726 0.40133 0.40232 0.40393 0.40945 0.41209 0.41488 0.41979 0.42138 0.42824 0.43700 0.44336 0.44492 0.45030 0.45914 0.46051 0.46651 0.47127 0.47547 0.48285 0.48510 0.49258 0.49847 0.50206 0.50648 0.51665 0.51949 0.53300 0.54587 0.55193 0.55847 0.56196 0.57564 0.58932 0.59297 0.60384 0.61295 0.61819 0.61840 0.63026 0.65192 0.66073 0.66286 0.66650 0.67178 0.68250 0.70323 0.70707 0.71373 0.72956 0.75368 0.77448 0.78391 0.79239 0.81322 0.81795 0.82208 0.83030 0.85476 0.86243 0.86440 0.86881 0.88724 0.89426 0.90468 0.90890 0.91958 0.93473 0.94169 0.95294 0.95856 0.96295 0.97198 0.97470 0.98239 0.99395 0.99763 1.01140 1.03044 1.03449 1.04928 1.05823 1.06337 1.08642 1.09752 1.10718 1.11849 1.12185 1.12618 1.12967 1.13595 1.14941 1.16328 1.16665 1.17085 1.17920 1.20496 1.22132 1.22297 1.22672 1.23809 1.25828 1.26943 1.29297 1.29920 1.31030 1.31871 1.38782 1.39983 1.43190 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199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72754 -18.72707 -14.02367 -14.02359 -9.99877 -9.99839 -9.93590 -9.93589 -9.92547 -9.92523 -9.92219 -9.92170 -9.91828 -9.91806 -9.91784 -9.91770 -9.91483 -9.91481 -9.91169 -9.91137 -9.90328 -9.90320 -9.89867 -9.89859 -9.89809 -9.89792 -9.88739 -9.88703 -0.94038 -0.93991 -0.84599 -0.84261 -0.78668 -0.78593 -0.76263 -0.72739 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2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13251 0.85919 0.96992 0.86809 1.29553 1.05134 1.03153 0.44946 0.35983 0.26599 1.13251 0.85920 0.96987 0.86790 1.28386 1.05389 1.04057 0.45406 0.35124 0.27186 1.15916 0.83110 0.82072 0.73234 0.98116 1.09910 1.02787 0.17371 0.36499 0.22688 1.15916 0.83108 0.82002 0.74219 0.98227 1.11526 1.00969 0.17900 0.40500 0.18047 1.17433 0.81402 0.71984 0.58884 0.87471 0.87288 0.86710 0.08349 0.02623 0.04423 1.17434 0.81402 0.72031 0.58591 0.87295 0.87352 0.86748 0.09098 0.02774 0.04279 1.17435 0.81404 0.72528 0.63159 0.78564 0.87794 0.92606 0.00479 0.09256 0.08720 1.17435 0.81403 0.72551 0.62941 0.78717 0.87597 0.92613 0.00099 0.08742 0.09152 1.17427 0.81418 0.72000 0.64962 0.88647 0.89525 0.88538 0.11100 0.15469 0.15088 1.17427 0.81418 0.72000 0.65009 0.88706 0.89559 0.88488 0.11160 0.15719 0.14893 1.17429 0.81419 0.72130 0.65281 0.91837 0.88367 0.85874 0.19597 0.14867 0.07025 1.17428 0.81419 0.72091 0.65452 0.91855 0.88434 0.85899 0.20509 0.14969 0.07143 1.17429 0.81421 0.71994 0.64107 0.88233 0.88391 0.88890 0.14828 0.13609 0.15478 1.17429 0.81421 0.72003 0.63984 0.88236 0.88344 0.88924 0.15273 0.13266 0.15537 1.17452 0.81402 0.78934 0.25221 0.87813 0.78433 0.83111 0.09122 0.14806 0.08033 1.17452 0.81401 0.78953 0.24807 0.87265 0.79161 0.82831 0.10597 0.14500 0.07407 1.17437 0.81388 0.75296 0.47864 0.88011 0.80130 0.91851 -0.01155 0.16838 -0.24075 1.17437 0.81388 0.75321 0.47825 0.90462 0.85196 0.84344 -0.08703 -0.01862 0.01661 1.17440 0.81400 0.75521 0.56439 0.87691 0.77490 0.95275 0.07158 0.17869 0.19664 1.17440 0.81401 0.75549 0.56235 0.90733 0.85700 0.84057 0.03074 0.20971 0.19884 1.17439 0.81403 0.75080 0.55783 0.89442 0.79564 0.92056 0.15153 0.22138 0.08233 1.17438 0.81402 0.75056 0.55826 0.92983 0.85168 0.82960 0.15941 0.11899 0.17438 1.17442 0.81415 0.75595 0.52593 0.89385 0.78702 0.92382 0.10767 0.20132 0.03994 1.17442 0.81414 0.75577 0.52806 0.93452 0.83854 0.83176 0.11901 0.09302 0.13617 1.17442 0.81414 0.75549 0.52109 0.88018 0.78620 0.93787 0.03046 0.19711 0.14063 1.17441 0.81413 0.75528 0.52237 0.90695 0.85794 0.83953 -0.02749 0.19466 0.20180 1.17444 0.81416 0.75825 0.52507 0.89905 0.78516 0.91238 0.15774 0.22021 -0.01842 1.17444 0.81416 0.75832 0.52468 0.92837 0.84230 0.82585 0.10716 0.12880 0.12430 0.51486 0.28604 0.51502 0.28583 0.51145 0.22358 0.51119 0.22182 0.51309 0.25889 0.51327 0.27537 0.51327 0.27497 0.51323 0.25950 0.51248 0.28783 0.51336 0.26856 0.51252 0.28546 0.51335 0.26568 0.51406 0.26847 0.51583 0.30635 0.51622 0.30397 0.51410 0.26793 0.49794 0.19856 0.49815 0.20206 0.51007 0.21551 0.50968 0.21467 0.51706 0.26659 0.51759 0.26960 0.51548 0.25274 0.51548 0.25254 0.51572 0.25502 0.51573 0.25519 0.51546 0.25235 0.51545 0.25226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283384 -0.284961 -0.417049 -0.424159 -0.065667 -0.070050 -0.119445 -0.112518 -0.441735 -0.443792 -0.438257 -0.452002 -0.443792 -0.444160 0.156738 0.156250 0.264152 0.269314 -0.359472 -0.350449 -0.362908 -0.361128 -0.224071 -0.225405 -0.237586 -0.239583 -0.228042 -0.228396 0.199101 0.199150 0.264968 0.266983 0.228018 0.211360 0.211752 0.227268 0.199689 0.218086 0.202019 0.220971 0.217466 0.177827 0.179809 0.217966 0.303503 0.299795 0.274419 0.275654 0.216357 0.212816 0.231775 0.231985 0.229263 0.229074 0.232189 0.232296 0.00000 2.16493727e-02 8.07620962e-02 -2.50092581e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0550 0.2053 -0.0636 0.2218 -149.8262 -168.9251 -167.3927 -22.5975 -22.2504 -4.8406 12.2218 -6.8771 -5.3447 -22.5975 -22.2504 -4.8406 31.6742 -5.2727 4.2075 17.5476 34.7983 6.9245 -30.7858 2.1405 -6.1661 22.9046 -16430.7320 -1488.8498 -1725.1640 -598.5753 -108.5486 323.9178 36.0598 -80.9169 16.0928 -3534.6857 -3449.0662 -541.8786 93.9550 -91.0117 7.1764 0 -1189.7814443 5.537E-9 1.136E-5 9.0866206,-5.1129686,-3.973652,-16.8006726,-16.5426206,-3.5988756 C01 [X(C24H28N2O2)] 0.0216494 0.0807621 -0.0250093 @ -0.000000860 -0.000018604 0.000000761 -0.000002456 0.000022318 0.000016109 0.000012994 -0.000002729 -0.000000621 -0.000033927 -0.000012463 -0.000001280 -0.000006981 -0.000007220 0.000002308 0.000015224 0.000008033 -0.000005521 0.000001472 0.000002664 0.000011660 -0.000021422 -0.000006968 -0.000000902 -0.000006185 -0.000012311 -0.000002812 -0.000000141 0.000008795 0.000001701 -0.000009516 0.000007824 0.000004942 0.000005021 0.000007629 -0.000014692 0.000007285 -0.000015248 -0.000012210 0.000003051 0.000015855 0.000013018 0.000011693 0.000015054 0.000034503 0.000010592 -0.000011414 -0.000049334 -0.000007609 0.000001357 0.000010735 -0.000002885 -0.000006176 -0.000002481 -0.000017196 -0.000003088 -0.000001151 0.000026016 -0.000002724 0.000000038 0.000007613 0.000002851 0.000002158 -0.000006375 -0.000004321 -0.000000148 0.000012251 -0.000007776 -0.000011264 -0.000015738 0.000013102 0.000007840 -0.000017348 0.000017416 -0.000012654 0.000028797 -0.000007623 0.000012526 0.000008188 0.000000686 0.000014107 -0.000018276 -0.000014401 -0.000012956 -0.000000980 -0.000004460 0.000007159 -0.000002992 -0.000001272 -0.000007621 -0.000000051 -0.000012501 0.000008148 0.000015659 0.000007387 -0.000015642 -0.000001100 -0.000009886 0.000004151 0.000004167 -0.000009029 -0.000006061 0.000001713 0.000008582 0.000000451 0.000000180 0.000018254 -0.000003462 0.000001361 0.000011154 0.000016642 0.000000729 0.000009064 0.000015084 -0.000000506 -0.000007820 -0.000017680 -0.000004779 -0.000012133 -0.000019901 -0.000002850 -0.000019927 -0.000011065 0.000006663 0.000015974 0.000001718 -0.000004413 -0.000014783 -0.000004671 -0.000000985 0.000016102 0.000011066 -0.000017032 0.000008740 0.000009427 0.000018814 0.000002423 -0.000000672 0.000001633 -0.000012414 0.000005468 -0.000003075 0.000007213 -0.000013271 0.000005592 0.000009225 -0.000000659 -0.000003294 -0.000002676 0.000016792 -0.000002218 -0.000006661 0.000000963 0.000002187 0.000001574 -0.000008610 0.000005750 0.000015045 -0.000001936 -0.000004967 -0.000011366 0.000011261 0.000002560 0.000006664 -0.000007986 -0.000001050 -0.000002987 0.000006529 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,14,13,19,21,20,22,9,10,11,12,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,23.3,24.3,27.1,28.1/rA:56O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285270 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.2689999999997 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,14,13,19,21,20,22,9,10,11,12,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,23.3,24.3,27.1,28.1/rA:56O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30694.inp" -scrdir="/scratch/" chk=000285270-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 000285270 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000495 0.000124 0.074947 0.023200 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.950415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2498.0977165792 336 784 336 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C24H28N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.2689999999997 AuxInfo=1/0/N:27,28,23,25,24,26,14,13,19,21,20,22,9,10,11,12,17,18,5,6,7,8,15,16,3,4,1,2/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,23.3,24.3,27.1,28.1/rA:56O1O1NNCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s13;s14;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4867138 0.0657056 0.0648912 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= 25200 NPrTT= 127932 LenC2= 20036 LenP2D= 60826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.00D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 298 298 298 300 301 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1189.23602045472 -1189.10745280422 0.128567650502 -1189.52220045213 -0.414747647908 -1189.61365541601 -0.091454963877 -1189.77156171739 -0.157906301378 -1189.77934684173 -0.007785124347 -1189.78052450448 -0.001177662743 -1189.78077177806 -0.000247273587 -1189.78078913297 -0.000017354910 -1189.78123027949 -0.000441146515 -1189.78124095501 -0.000010675525 -1189.78123232300 0.000008632013 -1189.78124210669 -0.000009783687 -1189.78124249074 -0.000000384049 -1189.78124249260 -0.000000001860 -1189.78124249286 -0.000000000261 -1189.78124249290 -0.000000000044 -1189.78124249286 0.000000000035 -1189.78124249 18 1.183615153066e+03 -7.764273484063e+03 2.892779371924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523196 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= 670000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.47D+02 8.19D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 1.32D+02 2.12D+00. 168 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 4.74D-01 6.85D-02. 168 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 1.46D-04 7.08D-04. 103 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 4.06D-08 1.65D-05. 5 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 4.28D-12 1.83D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 2.42D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 783 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.825 15.645 230.671 34.471 -28.922 210.178 571.859 43.733 459.969 70.516 -124.006 411.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11865.700S 2018-03-27T12:28:46.000+02:00 -18.72755 -18.72707 -14.02369 -14.02361 -9.99878 -9.99840 -9.93589 -9.93588 -9.92548 -9.92523 -9.92220 -9.92171 -9.91829 -9.91806 -9.91784 -9.91769 -9.91483 -9.91481 -9.91169 -9.91138 -9.90327 -9.90319 -9.89865 -9.89857 -9.89807 -9.89789 -9.88738 -9.88702 -0.94040 -0.93991 -0.84600 -0.84261 -0.78668 -0.78593 -0.76261 -0.72738 -0.70271 -0.69554 -0.68481 -0.68449 -0.67947 -0.67065 -0.64755 -0.59119 -0.58205 -0.56425 -0.55645 -0.55335 -0.55219 -0.54436 -0.53342 -0.53071 -0.50546 -0.50228 -0.48457 -0.48379 -0.44535 -0.43757 -0.43156 -0.42798 -0.41385 -0.41104 -0.40891 -0.40586 -0.40164 -0.39989 -0.39199 -0.38909 -0.38274 -0.38255 -0.37631 -0.36935 -0.36009 -0.35130 -0.34788 -0.34434 -0.34282 -0.32981 -0.32868 -0.32613 -0.32077 -0.31967 -0.31703 -0.31380 -0.31054 -0.30774 -0.30723 -0.30429 -0.29263 -0.28162 -0.27907 -0.26132 -0.25176 -0.23751 -0.23723 -0.23362 -0.23311 -0.21437 -0.20981 -0.20068 -0.19862 -0.07260 -0.07162 -0.04758 -0.04753 0.00896 0.01038 0.03979 0.04116 0.07946 0.09164 0.09299 0.09567 0.09736 0.09922 0.10080 0.10596 0.11182 0.11397 0.12126 0.12219 0.12462 0.12500 0.13113 0.13566 0.13636 0.14263 0.14330 0.15304 0.15582 0.16083 0.16214 0.16412 0.16667 0.17140 0.17227 0.17516 0.17585 0.18042 0.18920 0.19121 0.19238 0.19920 0.20313 0.20802 0.20990 0.21830 0.22074 0.22289 0.22972 0.22997 0.23467 0.23793 0.24053 0.24443 0.25636 0.25885 0.26187 0.26608 0.27036 0.27059 0.27300 0.27442 0.28153 0.28661 0.28981 0.29385 0.29716 0.30421 0.30873 0.32071 0.32744 0.32951 0.33558 0.33844 0.34112 0.34571 0.34967 0.35620 0.36228 0.36623 0.36809 0.36890 0.37106 0.37367 0.37797 0.38244 0.38526 0.38663 0.39012 0.39725 0.40132 0.40230 0.40393 0.40942 0.41206 0.41490 0.41980 0.42137 0.42823 0.43699 0.44336 0.44492 0.45030 0.45914 0.46052 0.46650 0.47127 0.47547 0.48282 0.48510 0.49260 0.49849 0.50207 0.50649 0.51667 0.51948 0.53300 0.54587 0.55193 0.55845 0.56199 0.57565 0.58930 0.59295 0.60380 0.61296 0.61819 0.61839 0.63028 0.65185 0.66073 0.66287 0.66650 0.67180 0.68248 0.70324 0.70707 0.71372 0.72955 0.75366 0.77453 0.78390 0.79238 0.81321 0.81797 0.82207 0.83034 0.85477 0.86243 0.86441 0.86883 0.88725 0.89427 0.90468 0.90891 0.91959 0.93475 0.94168 0.95294 0.95857 0.96295 0.97197 0.97470 0.98240 0.99396 0.99763 1.01141 1.03042 1.03448 1.04925 1.05823 1.06342 1.08643 1.09752 1.10717 1.11849 1.12185 1.12619 1.12967 1.13595 1.14941 1.16327 1.16664 1.17087 1.17920 1.20498 1.22132 1.22298 1.22672 1.23809 1.25828 1.26942 1.29295 1.29915 1.31029 1.31869 1.38779 1.39981 1.43190 1.47549 1.47920 1.49498 1.50971 1.57096 1.58669 1.73937 1.75063 22.28753 22.29187 22.45912 22.49730 22.49744 22.54616 22.54626 22.56733 22.58046 22.58718 22.59549 22.61940 22.64121 22.65731 22.66022 22.66819 22.66947 22.67728 22.68036 22.69925 22.71225 22.71631 22.76727 22.76816 31.51887 31.53192 41.58377 41.58897 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O O N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283434 -0.284956 -0.417137 -0.424371 -0.065437 -0.069972 -0.119296 -0.112437 -0.442141 -0.444182 -0.438000 -0.451710 -0.443704 -0.444080 0.156751 0.156420 0.264240 0.269075 -0.359550 -0.350378 -0.362968 -0.361130 -0.224074 -0.225410 -0.237600 -0.239554 -0.228010 -0.228372 0.199037 0.199125 0.264982 0.267010 0.228059 0.211421 0.211827 0.227317 0.199581 0.218023 0.201914 0.220903 0.217436 0.177787 0.179763 0.217943 0.303526 0.299837 0.274408 0.275675 0.216402 0.212825 0.231781 0.231994 0.229289 0.229070 0.232184 0.232299 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.283434 -0.284956 -0.113611 -0.124534 0.133600 0.129154 0.145686 0.154573 -0.002661 -0.005038 -0.020396 -0.028893 -0.046506 -0.048350 0.156751 0.156420 0.264240 0.269075 -0.085142 -0.074703 -0.146565 -0.148304 0.007707 0.006584 -0.008312 -0.010484 0.004174 0.003928 0.00000 1.87249720e-02 -4.02982603e-02 -7.50803547e-02 3.79824975e+02 1.56450988e+01 2.30671265e+02 3.44711377e+01 -2.89218981e+01 2.10177770e+02 -17.0325 -3.5858 -0.0006 0.0004 0.0010 4.5239 16.1967 18.7338 21.3820 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6113 18.4803 21.3444 22.3131 33.6850 52.5537 56.8654 67.6392 96.0953 120.1561 130.9772 151.7634 170.6193 187.5386 205.6433 234.3021 253.0548 263.4904 281.9614 301.3646 322.8100 323.6454 359.9929 388.2230 402.4300 403.0049 404.6403 410.1833 424.7772 444.2275 473.1858 495.6470 509.7099 525.3157 535.1610 573.8399 579.5044 609.9040 614.5403 615.0586 640.8873 659.2684 677.6438 686.9770 693.7721 702.6774 704.5242 781.3980 790.5736 793.1090 809.1754 820.0035 822.5509 840.1706 854.0742 855.9869 867.3856 869.0589 874.4059 911.9738 932.6898 933.5670 940.7507 954.6604 983.4645 983.5449 985.5759 989.5250 989.9819 1004.6191 1005.9280 1008.5345 1014.6728 1026.6090 1027.5560 1045.1727 1050.5109 1062.1901 1065.5346 1081.9857 1082.4293 1111.1138 1115.8232 1122.2394 1123.7425 1150.2588 1159.1460 1170.8386 1172.8231 1173.0361 1183.6086 1189.5490 1189.7676 1232.9499 1234.5219 1249.4880 1251.3858 1264.3226 1266.5554 1279.0642 1295.8241 1300.8975 1309.6358 1315.5821 1315.5989 1322.2564 1332.5742 1335.6626 1339.3781 1347.7063 1348.2655 1350.4192 1357.8431 1378.9836 1383.8745 1384.3138 1431.3028 1431.8434 1456.1415 1458.3230 1459.0904 1461.1746 1469.9414 1471.4293 1476.7206 1477.8752 1489.1780 1492.2945 1570.5573 1570.6607 1603.5566 1604.4959 1610.4828 1610.9108 2917.6477 2932.0686 2944.5103 2946.3742 2978.6875 2979.8346 2980.0940 2981.6987 3023.8114 3028.1537 3031.0089 3032.0494 3042.0870 3042.4879 3047.7859 3049.1441 3115.8351 3116.5795 3131.1719 3131.3851 3143.9451 3144.3354 3157.2493 3157.8915 3168.9594 3169.4740 3548.5486 3553.3211 5.2290 4.6850 4.6989 4.0487 5.4728 6.1086 6.6753 4.3107 4.1171 3.4632 3.8485 4.3984 4.0351 3.3443 4.3848 3.6293 3.2168 3.9457 4.4792 4.0299 2.4729 2.3466 4.5548 3.4229 2.8248 2.8827 3.6440 3.5841 2.8996 3.0023 3.1785 4.0094 2.6935 1.5443 1.4355 1.7821 2.0785 4.0291 6.2003 6.1292 5.4601 6.2077 3.8464 4.9882 3.6632 1.5196 1.6230 2.1397 2.3581 2.2519 2.6938 2.6783 4.2198 2.0040 1.2569 1.2511 2.3151 2.3502 1.8442 2.5407 1.4626 1.6075 2.2062 2.0084 1.4057 1.4156 2.1989 5.5176 4.7446 1.3452 1.3463 2.5593 2.5674 2.2004 2.1266 1.5063 1.3954 2.2405 1.4824 1.5693 1.5716 2.7190 2.4787 2.5432 2.5266 2.9529 1.2637 2.0941 1.0591 1.0590 1.6074 1.1282 1.1325 1.4860 1.3961 1.7478 1.6544 1.2851 1.4509 1.4388 1.3033 1.4157 1.3965 1.3335 1.3338 1.6745 1.4798 1.5021 1.3524 1.4938 1.5052 1.4281 1.4096 1.4397 9.0965 9.0848 2.1959 2.2101 1.3552 1.2051 1.3588 1.4385 1.0996 1.0969 1.2356 1.3257 1.9922 1.8711 6.5314 6.4864 6.7216 6.6672 6.0985 6.1278 1.0795 1.0832 1.0689 1.0689 1.0623 1.0619 1.0620 1.0619 1.0850 1.0872 1.0913 1.0898 1.1006 1.1007 1.1013 1.1014 1.0872 1.0870 1.0869 1.0869 1.0921 1.0921 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