Gaussian 09 GINC-KIMIK2072 CBGUSER 000221533 EM64L-G09RevD.01 4-Dec-2017 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 234.18799999999987 0 1 AuxInfo=1/0/N:17,18,14,15,11,12,9,6,10,5,13,4,16,7,8,3,19,2,1/E:(1,2)(3,4)(5,6)(14,15)/rA:56ONCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s2;s6;s9;s7;s8;s10;s11;s12;s13;s14;s15;s1s16;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;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5738.inp" -scrdir="/scratch/" chk=000221533.chk nprocshared=4 mem=3GB #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 000221533 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 56 3 7 8 4 20 21 5 22 23 6 24 25 9 26 27 11 28 29 12 30 31 10 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 50 51 52 53 54 55 1.4449 0.9736 1.5007 1.5008 1.5007 1.5387 1.1102 1.1133 1.533 1.1087 1.1074 1.5348 1.107 1.1072 1.5346 1.1074 1.1071 1.5384 1.1132 1.1102 1.5384 1.1133 1.1102 1.5346 1.107 1.1071 1.5348 1.1075 1.1074 1.5335 1.1073 1.1085 1.5335 1.1085 1.1073 1.5313 1.1075 1.1075 1.5272 1.1078 1.1075 1.5272 1.1078 1.1075 1.5288 1.1089 1.1089 1.0959 1.0955 1.0963 1.0959 1.0955 1.0963 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 3 3 7 2 2 2 4 4 20 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 9 9 26 2 2 2 11 11 28 2 2 2 12 12 30 6 6 6 10 10 32 9 9 9 13 13 34 7 7 7 14 14 36 8 8 8 15 15 38 10 10 10 16 16 40 11 11 11 17 17 42 12 12 12 18 18 44 13 13 13 19 19 46 14 14 14 48 48 49 15 15 15 51 51 52 1 1 1 16 16 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 56 7 8 8 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 16 54 55 54 55 55 110.1596 111.1796 111.2041 111.187 109.0497 113.0088 108.6157 110.4875 109.1501 106.4284 111.1859 109.2093 110.1131 110.5556 110.3551 105.2538 111.2723 110.0248 109.9274 109.8366 109.774 105.8637 111.4625 109.8065 109.8734 109.9073 109.9174 105.714 109.1236 108.5782 112.9788 109.1486 110.48 106.4284 109.1366 108.5477 112.984 109.147 110.4902 106.4307 111.3696 109.8612 109.8345 109.9026 109.8979 105.826 111.4334 109.8946 109.9023 109.87 109.8775 105.7047 111.2394 110.2107 109.321 110.2583 110.4572 105.1816 111.2372 109.3117 110.2189 110.4537 110.2584 105.1887 111.1873 109.7608 109.7503 110.0218 110.025 105.9623 111.575 109.9229 110.0208 109.6036 109.6656 105.8937 111.5773 109.9174 110.0221 109.604 109.6683 105.8924 111.3749 110.9338 110.935 109.2295 109.2107 104.9437 111.6229 111.2329 111.5294 107.4884 107.2898 107.4503 111.624 111.2327 111.5258 107.4909 107.2899 107.4505 104.2128 108.7542 108.7873 112.4519 112.4473 109.9285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 56 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 16 19 19 19 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 54 55 4 20 21 4 20 21 11 28 29 11 28 29 12 30 31 12 30 31 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 9 26 27 9 26 27 9 26 27 10 32 33 10 32 33 10 32 33 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 13 34 35 13 34 35 13 34 35 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 1 54 55 1 54 55 1 54 55 -179.7052 60.1589 -59.5584 -78.0098 45.283 163.14 157.5143 -79.193 38.6641 157.9235 39.0544 -78.7598 -77.591 163.54 45.7258 -77.5081 163.635 45.8349 158.0201 39.1633 -78.6369 -176.8649 -54.6014 60.5047 58.3531 -179.3834 -64.2773 -58.3488 63.9147 179.0208 -179.8744 -57.9043 58.3016 58.6452 -179.3848 -63.1789 -57.3837 64.5863 -179.2078 -179.8531 -57.8159 58.0507 58.0678 -179.8951 -64.0284 -57.9399 64.0972 179.9639 -179.89 -57.8834 58.1278 58.1311 -179.8623 -63.8511 -57.8192 64.1874 -179.8014 -176.8093 60.579 -54.5584 -58.2963 179.0919 63.9545 58.4003 -64.2115 -179.3488 -176.8203 -54.5816 60.5636 -58.3375 63.9011 179.0463 58.3668 -179.3945 -64.2493 -179.8953 -57.8642 58.0588 58.1221 -179.8468 -63.9238 -57.9498 64.0813 -179.9957 -179.8884 -57.9216 58.1479 58.0662 -179.967 -63.8974 -57.8282 64.1386 -179.7919 -179.8008 58.3911 -57.8463 -57.2165 -179.0246 64.738 58.6082 -63.1999 -179.4373 -179.8012 58.3924 -57.8409 58.6234 -63.1829 -179.4162 -57.2079 -179.0143 64.7525 -179.8981 -58.0009 58.2277 58.2868 -179.8159 -63.5873 -58.0943 63.803 -179.9684 60.2951 -179.6509 -59.7088 -177.7124 -57.6585 62.2837 -61.8641 58.1899 178.132 60.298 -179.6443 -59.7043 -177.7148 -57.657 62.283 -61.8662 58.1915 178.1315 -179.6615 -62.0468 62.6865 57.4589 175.0736 -60.193 -56.7934 60.8213 -174.4453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 336 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= 17766 NPrTT= 86415 LenC2= 13157 LenP2D= 39322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.23D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00255 0.00259 0.00292 0.00306 0.00308 0.00311 0.00322 0.00322 0.00325 0.00349 0.00358 0.00378 0.00406 0.00406 0.00544 0.00610 0.01065 0.01559 0.03405 0.03410 0.03420 0.03440 0.03450 0.03462 0.03476 0.03507 0.03510 0.03527 0.03543 0.03885 0.04513 0.04626 0.04762 0.04769 0.04771 0.04773 0.04775 0.04783 0.04799 0.04817 0.04823 0.04834 0.04938 0.05290 0.05363 0.05377 0.05389 0.05479 0.05480 0.05563 0.05568 0.06034 0.08020 0.08331 0.08354 0.08359 0.08368 0.08391 0.08395 0.08407 0.08418 0.08435 0.08445 0.09318 0.09366 0.09426 0.10975 0.11979 0.12197 0.12211 0.12215 0.12223 0.12226 0.12251 0.12255 0.12273 0.12286 0.12296 0.12879 0.12899 0.13083 0.13520 0.15705 0.15999 0.16000 0.16000 0.16001 0.16026 0.16318 0.18869 0.19614 0.21373 0.21883 0.21896 0.21897 0.21899 0.21901 0.21905 0.21906 0.21910 0.21910 0.22018 0.22396 0.22668 0.23646 0.24807 0.27027 0.28254 0.28677 0.28841 0.28981 0.28993 0.28997 0.29003 0.29114 0.29183 0.29507 0.29534 0.29689 0.29731 0.31738 0.32243 0.32267 0.32315 0.32340 0.32479 0.32627 0.32712 0.32723 0.32740 0.32745 0.32765 0.32794 0.32830 0.32837 0.32852 0.32866 0.32867 0.32869 0.32871 0.32873 0.32879 0.32886 0.32897 0.32905 0.32911 0.32920 0.32927 0.33193 0.33262 0.33277 0.33361 0.33518 0.34097 0.34119 0.34142 0.34182 0.34196 0.34784 0.40722 0.52136 RFO step: Lambda=-3.77234627D-08. 1 2 0.00116558 0.00000082 0.00000067 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 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 2.78698 1.87152 2.80958 2.80958 2.80921 2.91706 2.11876 2.09099 2.92038 2.09264 2.09562 2.92021 2.09874 2.09887 2.92012 2.09772 2.09793 2.91708 2.09121 2.11931 2.91712 2.09106 2.11918 2.91984 2.09831 2.09827 2.92048 2.09761 2.09752 2.92148 2.09583 2.09267 2.92156 2.09261 2.09563 2.92051 2.09858 2.09851 2.91784 2.09688 2.09689 2.91805 2.09659 2.09697 2.89208 2.09269 2.09265 2.09104 2.08940 2.09055 2.09091 2.08934 2.09054 2.10260 2.10249 1.90995 1.96917 1.97254 1.97085 1.97223 1.94549 1.88798 1.90956 1.88962 1.85422 1.96854 1.88835 1.91830 1.92304 1.90654 1.85566 1.97331 1.91248 1.90878 1.90709 1.90484 1.85349 1.97935 1.90517 1.90723 1.90710 1.90751 1.85325 1.97532 1.88660 1.94543 1.88954 1.90838 1.85360 1.97270 1.88646 1.94650 1.89032 1.90887 1.85421 1.97658 1.90794 1.90603 1.90812 1.90708 1.85410 1.97837 1.90667 1.90834 1.90603 1.90635 1.85395 1.96652 1.91994 1.89237 1.90388 1.92217 1.85573 1.96789 1.89103 1.91945 1.92306 1.90306 1.85605 1.96879 1.90491 1.90393 1.91354 1.91346 1.85575 1.96796 1.90765 1.90937 1.91024 1.91119 1.85395 1.96690 1.90802 1.90920 1.91094 1.91106 1.85432 1.96815 1.91957 1.92005 1.89409 1.89406 1.86478 1.93683 1.94721 1.93617 1.88150 1.87718 1.88217 1.93602 1.94732 1.93616 1.88169 1.87740 1.88251 1.86914 1.93237 1.93274 1.92021 1.92020 1.88946 3.14089 1.04738 -1.04859 -1.38848 0.77052 2.80291 2.63211 -1.49207 0.54032 2.64942 0.55673 -1.47404 -1.37032 2.82019 0.78942 -1.36058 2.83068 0.79865 2.66087 0.56894 -1.46308 3.12525 -1.02618 0.99319 0.94659 3.07835 -1.18547 -1.06708 1.06468 3.08404 3.11653 -1.03482 0.99025 1.00442 3.13625 -1.12187 -1.02799 1.10385 3.12892 -3.13104 -1.00037 1.01944 1.01729 -3.13523 -1.11541 -1.00255 1.12811 -3.13525 3.13115 -1.01993 1.00176 1.00156 3.13366 -1.12783 -1.01949 1.11261 3.13431 3.11467 0.98623 -1.03636 -1.07751 3.07723 1.05464 0.93475 -1.19369 3.06691 3.12874 -1.02120 1.00076 -1.06474 1.06851 3.09047 0.94893 3.08218 -1.17905 -3.13498 -1.00525 1.01685 1.01620 -3.13725 -1.11515 -1.00618 1.12355 -3.13753 3.13540 -1.01620 1.00462 1.00532 3.13690 -1.12546 -1.01532 1.11626 3.13708 3.13241 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0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00003 0.00005 -0.00006 0.00000 0.00001 0.00003 -0.00006 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00001 0.00005 -0.00003 -0.00001 0.00000 -0.00003 0.00006 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00006 0.00000 0.00003 -0.00011 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00006 0.00003 -0.00001 0.00007 0.00001 -0.00004 -0.00096 -0.00102 -0.00098 0.00005 -0.00005 0.00002 0.00046 0.00035 0.00042 0.00073 0.00075 0.00071 0.00034 0.00036 0.00032 -0.00032 -0.00015 -0.00021 0.00010 0.00027 0.00021 -0.00015 -0.00019 -0.00028 0.00002 -0.00003 -0.00012 -0.00018 -0.00023 -0.00032 -0.00094 -0.00090 -0.00091 -0.00088 -0.00083 -0.00085 -0.00094 -0.00090 -0.00091 0.00000 -0.00007 -0.00005 -0.00009 -0.00015 -0.00014 -0.00001 -0.00007 -0.00006 -0.00031 -0.00027 -0.00027 -0.00025 -0.00022 -0.00021 -0.00029 -0.00025 -0.00025 0.00002 0.00000 -0.00003 -0.00006 -0.00008 -0.00011 0.00015 0.00013 0.00010 0.00018 0.00015 0.00017 0.00000 -0.00003 0.00000 0.00013 0.00010 0.00012 0.00017 0.00013 0.00012 0.00012 0.00008 0.00008 0.00013 0.00009 0.00009 -0.00039 -0.00032 -0.00035 -0.00035 -0.00028 -0.00031 -0.00038 -0.00031 -0.00034 0.00031 0.00028 0.00030 0.00036 0.00033 0.00035 0.00041 0.00038 0.00040 0.00000 -0.00003 0.00000 0.00006 0.00003 0.00006 0.00000 -0.00003 0.00000 -0.00038 -0.00049 -0.00048 -0.00043 -0.00054 -0.00053 -0.00041 -0.00052 -0.00051 -0.00008 -0.00010 -0.00008 -0.00002 -0.00004 -0.00001 -0.00006 -0.00007 -0.00005 0.00002 0.00002 0.00002 0.00007 0.00007 0.00006 0.00001 0.00001 0.00001 -0.00075 -0.00071 -0.00071 -0.00070 -0.00066 -0.00067 -0.00065 -0.00060 -0.00061 2.78688 1.87155 2.80963 2.80958 2.80920 2.91705 2.11877 2.09097 2.92027 2.09265 2.09564 2.92021 2.09875 2.09889 2.92009 2.09772 2.09794 2.91709 2.09121 2.11934 2.91717 2.09102 2.11922 2.91983 2.09832 2.09828 2.92045 2.09762 2.09752 2.92140 2.09585 2.09266 2.92148 2.09262 2.09564 2.92039 2.09861 2.09852 2.91781 2.09690 2.09690 2.91802 2.09661 2.09697 2.89212 2.09272 2.09267 2.09106 2.08941 2.09057 2.09093 2.08936 2.09055 2.10262 2.10251 1.90983 1.96901 1.97244 1.97073 1.97212 1.94540 1.88796 1.90960 1.88972 1.85433 1.96852 1.88831 1.91822 1.92304 1.90670 1.85564 1.97335 1.91253 1.90877 1.90707 1.90480 1.85346 1.97929 1.90516 1.90724 1.90708 1.90757 1.85326 1.97525 1.88654 1.94532 1.88960 1.90846 1.85372 1.97266 1.88637 1.94650 1.89024 1.90898 1.85431 1.97659 1.90796 1.90600 1.90812 1.90706 1.85410 1.97834 1.90667 1.90833 1.90603 1.90640 1.85395 1.96649 1.91999 1.89230 1.90389 1.92218 1.85576 1.96782 1.89101 1.91947 1.92309 1.90309 1.85608 1.96879 1.90492 1.90392 1.91359 1.91344 1.85572 1.96797 1.90770 1.90935 1.91023 1.91119 1.85392 1.96696 1.90803 1.90919 1.91093 1.91104 1.85429 1.96821 1.91957 1.92008 1.89398 1.89409 1.86476 1.93682 1.94722 1.93621 1.88149 1.87716 1.88216 1.93605 1.94730 1.93618 1.88168 1.87739 1.88250 1.86908 1.93240 1.93274 1.92028 1.92021 1.88942 3.13993 1.04636 -1.04957 -1.38843 0.77047 2.80292 2.63257 -1.49171 0.54074 2.65015 0.55749 -1.47333 -1.36997 2.82055 0.78973 -1.36091 2.83053 0.79844 2.66097 0.56922 -1.46287 3.12510 -1.02637 0.99290 0.94661 3.07832 -1.18559 -1.06726 1.06445 3.08372 3.11558 -1.03572 0.98933 1.00354 3.13542 -1.12271 -1.02893 1.10295 3.12801 -3.13104 -1.00044 1.01939 1.01721 -3.13538 -1.11555 -1.00256 1.12804 -3.13531 3.13084 -1.02021 1.00149 1.00131 3.13344 -1.12804 -1.01978 1.11236 3.13406 3.11470 0.98624 -1.03639 -1.07757 3.07715 1.05453 0.93490 -1.19356 3.06701 3.12892 -1.02105 1.00093 -1.06474 1.06848 3.09046 0.94906 3.08228 -1.17892 -3.13481 -1.00512 1.01698 1.01632 -3.13717 -1.11507 -1.00605 1.12364 -3.13745 3.13501 -1.01652 1.00427 1.00497 3.13662 -1.12578 -1.01570 1.11595 3.13674 3.13272 1.00394 -1.01927 -1.01292 3.14147 1.11827 1.01756 -1.11123 -3.13444 -3.13532 1.01863 -1.00512 1.03280 -1.09644 -3.12019 -0.99812 -3.12735 1.13208 -3.13989 -1.02327 1.02617 1.01652 3.13315 -1.10060 -1.01452 1.10210 -3.13165 1.04882 -3.13586 -1.03691 -3.10701 -1.00850 1.09045 -1.08134 1.01717 3.11612 1.04954 -3.13536 -1.03594 -3.10605 -1.00776 1.09166 -1.07962 1.01867 3.11809 3.13829 -1.04358 1.03661 1.00719 3.10850 -1.09450 -1.01307 1.08824 -3.11475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.006141 0.001166 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.886103e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 56 3 7 8 4 20 21 5 22 23 6 24 25 9 26 27 11 28 29 12 30 31 10 32 33 13 34 35 14 36 37 15 38 39 16 40 41 17 42 43 18 44 45 19 46 47 48 49 50 51 52 53 54 55 1.4748 0.9904 1.4868 1.4868 1.4866 1.5436 1.1212 1.1065 1.5454 1.1074 1.109 1.5453 1.1106 1.1107 1.5453 1.1101 1.1102 1.5437 1.1066 1.1215 1.5437 1.1065 1.1214 1.5451 1.1104 1.1104 1.5455 1.11 1.11 1.546 1.1091 1.1074 1.546 1.1074 1.109 1.5455 1.1105 1.1105 1.5441 1.1096 1.1096 1.5442 1.1095 1.1097 1.5304 1.1074 1.1074 1.1065 1.1057 1.1063 1.1065 1.1056 1.1063 1.1126 1.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 3 3 7 2 2 2 4 4 20 3 3 3 5 5 22 4 4 4 6 6 24 5 5 5 9 9 26 2 2 2 11 11 28 2 2 2 12 12 30 6 6 6 10 10 32 9 9 9 13 13 34 7 7 7 14 14 36 8 8 8 15 15 38 10 10 10 16 16 40 11 11 11 17 17 42 12 12 12 18 18 44 13 13 13 19 19 46 14 14 14 48 48 49 15 15 15 51 51 52 1 1 1 16 16 54 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 56 7 8 8 4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 16 54 55 54 55 55 109.4318 112.8252 113.0181 112.9213 113.0004 111.4681 108.1734 109.4098 108.2675 106.2392 112.7892 108.1942 109.9106 110.1821 109.2365 106.3218 113.0622 109.577 109.3648 109.268 109.1395 106.1973 113.4084 109.1579 109.2764 109.2687 109.292 106.1837 113.1775 108.0944 111.4648 108.2629 109.3419 106.2037 113.0274 108.0859 111.5264 108.3074 109.3703 106.2386 113.2497 109.3167 109.2074 109.327 109.2676 106.2319 113.3525 109.2442 109.3397 109.2077 109.2258 106.2234 112.6733 110.0045 108.4247 109.0845 110.132 106.3253 112.7515 108.3482 109.9766 110.1835 109.0375 106.3438 112.8035 109.1434 109.0869 109.6377 109.6333 106.3264 112.7556 109.3001 109.3991 109.4487 109.503 106.2233 112.6951 109.3216 109.3889 109.4886 109.496 106.2446 112.7665 109.9832 110.0106 108.5234 108.5214 106.8438 110.9725 111.5671 110.9343 107.8018 107.5547 107.8403 110.926 111.5731 110.9339 107.8129 107.5673 107.8596 107.0938 110.7164 110.7379 110.02 110.0194 108.2582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 56 7 7 7 8 8 8 3 3 3 8 8 8 3 3 3 7 7 7 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 9 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 16 16 19 19 19 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 16 54 55 4 20 21 4 20 21 11 28 29 11 28 29 12 30 31 12 30 31 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 9 26 27 9 26 27 9 26 27 10 32 33 10 32 33 10 32 33 14 36 37 14 36 37 14 36 37 15 38 39 15 38 39 15 38 39 13 34 35 13 34 35 13 34 35 16 40 41 16 40 41 16 40 41 17 42 43 17 42 43 17 42 43 18 44 45 18 44 45 18 44 45 19 46 47 19 46 47 19 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 51 52 53 1 54 55 1 54 55 1 54 179.9595 60.0102 -60.0796 -79.5543 44.1476 160.5947 150.8089 -85.4892 30.9579 151.8004 31.8985 -84.456 -78.5133 161.5848 45.2302 -77.9556 162.1858 45.7595 152.4566 32.5981 -83.8283 179.0637 -58.7956 56.9053 54.2357 176.3764 -67.9226 -61.1392 61.0014 176.7024 178.5639 -59.2909 56.7369 57.5488 179.694 -64.2782 -58.8993 63.246 179.2738 -179.3955 -57.3172 58.4098 58.2865 -179.6353 -63.9083 -57.442 64.6362 -179.6368 179.4016 -58.4379 57.3967 57.385 179.5455 -64.6198 -58.4124 63.7481 179.5828 178.4577 56.507 -59.3789 -61.7369 176.3125 60.4265 53.5574 -68.3932 175.7208 179.2634 -58.5104 57.3392 -61.0052 61.2209 177.0706 54.3699 176.596 -67.5543 -179.6212 -57.5966 58.2613 58.224 -179.7514 -63.8934 -57.6501 64.3746 -179.7675 179.6454 -58.224 57.5607 57.6004 179.731 -64.4843 -58.1738 63.9568 179.7415 179.474 57.5053 -58.417 -58.0569 179.9743 64.052 58.2784 -63.6904 -179.6127 -179.6408 58.365 -57.5892 59.1715 -62.8227 -178.7769 -57.1881 -179.1823 64.8635 -179.8808 -58.6011 58.8226 58.2671 179.5468 -63.0295 -58.1041 63.1756 -179.4008 60.0976 -179.6656 -59.4061 -178.0174 -57.7807 62.4789 -61.9528 58.284 178.5435 60.1327 -179.6441 -59.3561 -177.9675 -57.7442 62.5437 -61.8585 58.3647 178.6527 179.8534 -59.7526 59.4337 57.7479 178.1419 -62.6718 -58.0077 62.3864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 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-0.05731 0.00444 -0.01346 0.11589 0.07078 0.01313 -0.00197 -0.00245 0.14528 -0.05376 0.06974 0.23474 -0.16039 -0.09529 0.21040 -0.04591 0.31474 -0.06098 0.07277 0.53355 -0.03952 -0.08102 0.01653 0.09619 -0.14258 0.05263 -0.11712 -0.09332 0.31048 -0.08732 0.14689 0.07045 0.00881 0.06373 -0.11509 -0.02480 0.08932 -0.06403 0.10240 0.02755 -0.04802 -0.03438 0.16380 -0.09757 0.23381 -0.00044 -0.09426 0.41912 0.22546 -0.24549 -0.97361 -0.74004 -0.33498 -1.40016 -0.85548 -0.40951 0.12411 0.27022 -0.07445 0.07332 -0.00362 -0.10583 0.17845 0.11546 0.06435 0.06972 -0.03174 -0.07760 0.07473 -0.03095 0.02682 -0.01611 -0.02219 0.00406 0.00444 0.00035 0.00107 0.00087 -0.00737 0.00446 0.00282 0.00329 0.07567 0.11247 0.14120 0.06706 -0.14435 0.13301 -0.02910 -0.01404 -0.22734 0.14577 0.07413 0.20930 0.21098 -0.27888 -0.06774 0.00174 0.22389 0.14103 -0.13470 -0.01542 0.07359 -0.00486 0.05586 -0.02785 -0.01422 -0.00001 -0.00063 -0.00753 -0.00709 0.01141 -0.00038 0.01634 -0.00665 0.00432 -0.02298 -0.00864 0.01469 0.01176 -0.00368 0.00272 -0.00133 -0.03664 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -0.1761 -1.1949 -2.1103 2.4315 -115.2338 -123.6682 -125.5658 11.4918 9.8390 -1.4656 6.2555 -2.1790 -4.0765 11.4918 9.8390 -1.4656 -167.6310 4.0061 1.2375 -9.5491 -110.6085 -119.4191 2.5577 0.6150 -3.1466 11.1616 -15582.2364 -3279.1876 -489.1858 966.7198 949.2613 -12.9471 9.0600 -0.8859 0.8012 -3661.9068 -3260.3323 -640.4005 -106.4605 -26.9750 -6.3932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:17,18,14,15,11,12,9,6,10,5,13,4,16,7,8,3,19,2,1/E:(1,2)(3,4)(5,6)(14,15)/rA:56ONCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s2;s6;s9;s7;s8;s10;s11;s12;s13;s14;s15;s1s16;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;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146245 0.0709837 0.0624079 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= 244 244 245 245 245 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 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= 17766 NPrTT= 86415 LenC2= 13029 LenP2D= 38882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.22D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 241 242 243 243 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -798.277264438110 -798.449449311552 -0.172184873442 -798.827508558120 -0.378059246568 -798.830253122161 -0.002744564041 -798.836397672270 -0.006144550108 -798.836431089591 -0.000033417321 -798.836436548920 -0.000005459329 -798.836707939856 -0.000271390935 -798.836709274421 -0.000001334565 -798.836709095210 0.000000179211 -798.836709414042 -0.000000318832 -798.836709414473 -0.000000000431 -798.836709414499 -0.000000000026 -798.836709414 13 7.948937597492e+02 -4.631062206607e+03 1.649696872803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230918 IEndB= 230918 NGot= 402653184 MDV= 402508867 LenX= 402508867 LenY= 402438730 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. -6.92881884e-02 -4.70117964e-01 -8.30240228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007089933 0.013396609 0.015189934 0.002886365 -0.000397863 -0.020875350 0.004422031 0.000442059 0.015681417 0.001513570 -0.005150187 -0.002952338 0.000303921 0.004837116 0.003811572 -0.000230341 -0.004419782 -0.004542490 -0.004996925 -0.005315090 0.014147848 -0.004889816 0.005674671 0.014038167 0.000457068 0.004517889 0.005084060 -0.000544998 -0.004131972 -0.004478608 -0.003546705 0.002279927 -0.002756218 0.004089521 0.002301728 -0.001716466 0.000779163 0.003445869 0.003839720 0.001177213 0.000772247 -0.000544048 0.000318861 -0.001373049 -0.000625239 -0.002477233 -0.004014936 -0.004267967 0.001708649 0.005472443 0.000308745 0.003761737 -0.004245183 0.000780981 0.000966678 0.005792799 0.006282685 0.000755160 0.002499165 -0.004896118 -0.000449809 0.005017938 0.000356497 0.000931597 -0.002156207 -0.001869171 -0.001688116 0.000116604 -0.001866545 -0.000499085 0.001345744 -0.001772276 0.000051101 -0.001569262 0.001267497 0.000057100 -0.001490348 0.001049458 -0.000110257 0.001495604 -0.001465943 0.004399260 -0.002150503 0.001098376 0.002778332 -0.001473363 -0.004547837 -0.004140528 -0.002946409 -0.000135967 -0.001562184 -0.001248555 -0.005154516 -0.000078495 0.001516598 -0.001456632 0.000049192 -0.001584513 0.001336594 -0.000039246 -0.001561629 0.001029156 -0.000176377 0.001272603 -0.001462391 0.001388261 0.001498726 -0.001514318 -0.002070869 0.000495912 -0.002081596 0.001775664 0.001774230 -0.001591766 0.000911599 -0.001902497 -0.001504252 0.000300570 0.001228349 -0.001398856 0.000438427 -0.001476175 0.001049064 -0.001304367 -0.000348623 0.000399250 0.000717378 -0.000603367 -0.001199426 0.000210884 0.001276801 0.000558436 -0.000592558 -0.000217558 -0.001394717 -0.000966271 -0.003129374 -0.001555954 -0.001033548 -0.001276589 -0.003258818 0.005753293 -0.003745448 -0.000342126 0.001789666 0.006887482 -0.000994438 -0.003251788 -0.000637128 0.005653733 -0.005867799 -0.003016302 -0.001899834 0.005239372 -0.004877359 -0.000373725 -0.000183731 0.002611544 0.005997606 0.006132657 -0.001809052 -0.006821884 0.006309409 -0.006268684 -0.002772159 -0.014582725 -0.003433647 -0.002870809 0.020875350 0.004308721 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -798.845553102862 -798.845598835555 -0.000045732693 -798.845902987128 -0.000304151572 -798.845903130239 -0.000000143112 -798.845904727248 -0.000001597009 -798.845904925405 -0.000000198157 -798.845904936636 -0.000000011230 -798.845904936668 -0.000000000032 -798.845904936693 -0.000000000025 -798.845904937 9 7.943883866446e+02 -4.598210536310e+03 1.633492424786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230918 IEndB= 230918 NGot= 402653184 MDV= 402508867 LenX= 402508867 LenY= 402438730 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751187 -13.974393 -9.937037 -9.906677 -9.906634 -9.906615 -9.888092 -9.886264 -9.886129 -9.884344 -9.883838 -9.883683 -9.883581 -9.883026 -9.879517 -9.879492 -9.879439 -9.877157 -9.876965 -0.915328 -0.823283 -0.727754 -0.711078 -0.710864 -0.700690 -0.677775 -0.647908 -0.644195 -0.617820 -0.588993 -0.561619 -0.552263 -0.522938 -0.513913 -0.510467 -0.509021 -0.506757 -0.493709 -0.444413 -0.429164 -0.422547 -0.422008 -0.412196 -0.403158 -0.395331 -0.387906 -0.380748 -0.370458 -0.365591 -0.363467 -0.356455 -0.350824 -0.348892 -0.338257 -0.330805 -0.328749 -0.324886 -0.314841 -0.308517 -0.303619 -0.299270 -0.295153 -0.287829 -0.284475 -0.283774 -0.281892 -0.279189 -0.275939 -0.274724 -0.272813 -0.271138 -0.269787 -0.266315 -0.263698 -0.254071 -0.210379 -0.148567 0.042071 0.083160 0.084195 0.085967 0.087967 0.089442 0.093997 0.102307 0.103438 0.108974 0.111875 0.118094 0.120320 0.124227 0.130332 0.141501 0.142378 0.148595 0.152324 0.155442 0.157251 0.160130 0.162087 0.165808 0.168016 0.170549 0.174360 0.176052 0.179459 0.182575 0.184595 0.184935 0.187510 0.188858 0.191970 0.196057 0.196957 0.199624 0.199934 0.211991 0.213397 0.215582 0.218342 0.223608 0.231248 0.232056 0.235175 0.240781 0.243441 0.245165 0.251726 0.255226 0.259472 0.267871 0.271446 0.277267 0.279028 0.280548 0.289082 0.294300 0.302515 0.308975 0.309769 0.311417 0.314470 0.318756 0.323695 0.328886 0.332719 0.335977 0.341204 0.346773 0.348838 0.368606 0.371494 0.375002 0.381942 0.387552 0.396211 0.405129 0.415436 0.424068 0.430947 0.436256 0.443517 0.451986 0.461363 0.469268 0.470401 0.475008 0.492532 0.497324 0.497445 0.504824 0.511268 0.513771 0.526324 0.533499 0.556873 0.566943 0.568357 0.579424 0.605131 0.635593 0.651499 0.669173 0.730775 0.738928 0.775999 0.839496 0.841097 0.855764 0.860972 0.869947 0.884538 0.894525 0.900426 0.927006 0.933493 0.944605 0.950475 0.971453 0.975289 0.977726 0.980280 0.982604 0.995074 1.005630 1.011460 1.011768 1.020450 1.031682 1.037782 1.042449 1.047416 1.069312 1.079879 1.086383 1.093667 1.100054 1.105481 1.111922 1.126409 1.127303 1.136822 1.143338 1.155732 1.164748 1.169842 1.175409 1.184104 1.190058 1.198988 1.207294 1.216186 1.229354 1.235443 1.263823 1.306995 1.313614 1.333028 1.377926 1.428442 1.488645 1.496398 1.552281 1.611485 1.660815 22.478316 22.503065 22.527115 22.540033 22.574197 22.594784 22.613113 22.614633 22.639059 22.654445 22.657272 22.664012 22.673712 22.684750 22.690065 22.696271 22.700086 31.580033 41.489413 29.119246 22.049166 15.960316 15.958101 15.958120 15.958589 15.958413 15.959059 15.959063 15.958204 15.958291 15.957276 15.958137 15.957937 15.957655 15.957369 15.957665 15.957753 15.957753 2.549938 1.706415 1.327679 1.359584 1.340907 1.372028 1.423236 1.407302 1.459190 1.480191 1.516638 1.437003 1.521939 1.458846 1.253217 1.219127 1.251025 1.220821 1.313743 1.636116 0.837367 0.958613 0.944502 0.897166 0.984870 1.056953 1.043410 0.998065 1.166818 1.057240 1.071558 1.122397 1.083001 1.169551 1.182413 1.171796 1.170970 1.211202 1.240472 1.244759 1.253467 1.131185 1.192419 1.218748 1.227231 1.228956 1.167818 1.252547 1.208509 1.090288 1.150917 1.604002 1.058370 1.348852 1.258501 1.606315 2.169570 1.700318 1.419869 1.038729 1.000132 0.956580 1.128606 1.037368 1.203080 1.072521 1.103012 1.205796 1.111404 1.070200 1.186638 1.077688 1.176040 1.201518 1.319721 1.087773 1.201285 1.108590 1.043887 1.207510 1.194352 1.251153 1.034807 1.285718 1.168977 1.148982 1.169614 0.870262 1.115687 1.205121 1.296279 1.265523 1.133243 1.194149 1.196404 1.116736 1.116410 1.324196 1.235414 1.435023 1.387437 1.397320 1.339221 1.399945 1.334721 1.610670 1.549992 1.511262 1.410899 1.460505 1.453910 1.509887 1.530977 1.459736 1.221621 1.217178 1.503310 1.642762 1.036086 1.065080 1.290190 1.186731 1.480072 1.511822 1.698565 1.612434 1.352144 1.382339 1.536010 1.546591 1.537102 1.976362 1.617816 1.498731 1.693345 1.770948 1.871293 1.773177 2.186584 2.113149 2.271194 1.935726 1.957222 2.020912 2.089329 2.298263 2.097175 2.329179 2.329771 2.183913 2.368225 2.376983 2.488085 2.379281 1.864525 2.049245 1.499465 1.696268 1.540796 2.095169 1.952228 1.951792 2.109741 2.153079 2.200160 1.954553 2.637272 2.634945 2.837955 2.879794 3.009796 3.094925 2.699318 2.660967 3.042718 3.088608 2.949136 2.970594 3.063191 2.910421 2.730155 3.007319 3.038940 2.873963 2.872499 2.922582 2.779155 2.748444 2.953426 2.612173 2.653561 2.602984 2.644439 2.768561 2.663061 2.589210 2.647497 2.630855 2.601233 2.622737 2.622597 2.651965 2.632363 2.638997 2.599756 2.611097 2.590303 2.576035 2.600642 2.555947 2.589210 2.682146 2.662475 2.608969 2.693180 2.761055 2.778966 2.774673 2.774724 2.915455 3.163855 2.890444 2.855192 3.041727 3.629931 4.524242 57.412476 57.411468 57.416382 57.413557 57.410412 57.404736 57.409116 57.406560 57.401261 57.388248 57.386451 57.388162 57.375453 57.378591 57.376071 57.374151 57.376061 80.071171 105.852091 7.943883866446D+02 PT3319.200S Mon Dec 4 20:55:18 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13232 0.85952 0.94380 0.90479 0.97683 1.25201 1.22566 0.19457 0.48419 0.47044 1.15954 0.83068 0.83705 0.81525 0.89215 0.88675 1.18989 0.05612 0.04902 0.39933 1.17436 0.81412 0.73093 0.64054 0.81501 0.91286 0.89373 0.03675 0.17737 0.17773 1.17429 0.81416 0.72554 0.60768 0.86180 0.89990 0.89989 0.05360 0.17702 0.18477 1.17428 0.81421 0.72295 0.61327 0.86875 0.89919 0.89569 0.05301 0.17677 0.16372 1.17429 0.81420 0.72408 0.61201 0.86649 0.89911 0.89535 0.05018 0.18365 0.17859 1.17436 0.81414 0.73186 0.63635 0.92137 0.80342 0.89733 0.15183 0.05866 0.16357 1.17436 0.81414 0.73183 0.63617 0.84721 0.86532 0.90949 0.12455 0.07519 0.17610 1.17429 0.81420 0.72386 0.61143 0.86807 0.89879 0.89443 0.05063 0.18302 0.17365 1.17429 0.81421 0.72442 0.61114 0.86532 0.89982 0.89587 0.04507 0.18196 0.17350 1.17430 0.81420 0.72738 0.59891 0.90101 0.86847 0.89074 0.15010 0.08004 0.15999 1.17430 0.81419 0.72739 0.59886 0.88430 0.87664 0.89921 0.13515 0.07666 0.17781 1.17428 0.81423 0.72305 0.61289 0.86778 0.90017 0.89617 0.06219 0.17339 0.16558 1.17428 0.81429 0.72407 0.59995 0.89928 0.87165 0.89173 0.14144 0.09414 0.13518 1.17428 0.81429 0.72402 0.60000 0.88826 0.87598 0.89839 0.14741 0.07808 0.14505 1.17428 0.81421 0.72625 0.60307 0.85761 0.90766 0.90313 0.03790 0.17583 0.16767 1.17423 0.81434 0.72661 0.67305 0.90392 0.91465 0.89993 0.19701 0.21451 0.19036 1.17423 0.81434 0.72659 0.67312 0.92160 0.89216 0.90471 0.23049 0.17068 0.20087 1.17442 0.81420 0.74692 0.60718 0.80979 0.89916 0.87786 0.08200 0.18387 0.16507 0.51672 0.29394 0.51550 0.28643 0.51173 0.26858 0.51664 0.28949 0.51544 0.29160 0.51533 0.29010 0.51519 0.28248 0.51539 0.28532 0.51539 0.28901 0.51636 0.29864 0.51530 0.28961 0.51646 0.29877 0.51553 0.28670 0.51543 0.28672 0.51500 0.28449 0.51503 0.28518 0.51630 0.29647 0.51129 0.27476 0.51128 0.27495 0.51633 0.29600 0.51514 0.29036 0.51510 0.29031 0.51480 0.29173 0.51499 0.29338 0.51481 0.29166 0.51497 0.29340 0.51133 0.27263 0.51125 0.27270 0.51512 0.27232 0.51580 0.26688 0.51487 0.26931 0.51513 0.27232 0.51580 0.26689 0.51487 0.26935 0.52020 0.28780 0.52020 0.28770 0.49987 0.16265 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.444119 -0.115775 -0.373393 -0.398640 -0.381842 -0.397942 -0.352885 -0.354340 -0.392369 -0.385591 -0.365141 -0.364517 -0.389735 -0.345999 -0.345752 -0.367591 -0.708602 -0.708781 -0.360460 0.189338 0.198061 0.219699 0.193869 0.192965 0.194573 0.202322 0.199290 0.195601 0.184993 0.195090 0.184766 0.197777 0.197846 0.200510 0.199788 0.187229 0.213956 0.213773 0.187665 0.194506 0.194585 0.193463 0.191630 0.193528 0.191626 0.216041 0.216048 0.212560 0.217327 0.215821 0.212548 0.217312 0.215783 0.192001 0.192099 0.337484 0.00000 -9.90661 -9.88809 -9.88626 -9.88613 -9.88434 -9.88384 -9.88368 -9.88358 -9.88303 -9.87952 -9.87949 -9.87944 -9.87716 -9.87697 -0.91533 -0.82328 -0.72775 -0.71108 -0.71086 -0.70069 -0.67777 -0.64791 -0.64419 -0.61782 -0.58899 -0.56162 -0.55226 -0.52294 -0.51391 -0.51047 -0.50902 -0.50676 -0.49371 -0.44441 -0.42916 -0.42255 -0.42201 -0.41220 -0.40316 -0.39533 -0.38791 -0.38075 -0.37046 -0.36559 -0.36347 -0.35645 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0.51377 0.52632 0.53350 0.55687 0.56694 0.56836 0.57942 0.60513 0.63559 0.65150 0.66917 0.73078 0.73893 0.77600 0.83950 0.84110 0.85576 0.86097 0.86995 0.88454 0.89452 0.90043 0.92701 0.93349 0.94461 0.95048 0.97145 0.97529 0.97773 0.98028 0.98260 0.99507 1.00563 1.01146 1.01177 1.02045 1.03168 1.03778 1.04245 1.04742 1.06931 1.07988 1.08638 1.09367 1.10005 1.10548 1.11192 1.12641 1.12730 1.13682 1.14334 1.15573 1.16475 1.16984 1.17541 1.18410 1.19006 1.19899 1.20729 1.21619 1.22935 1.23544 1.26382 1.30700 1.31361 1.33303 1.37793 1.42844 1.48865 1.49640 1.55228 1.61148 1.66081 22.47832 22.50306 22.52711 22.54003 22.57420 22.59478 22.61311 22.61463 22.63906 22.65444 22.65727 22.66401 22.67371 22.68475 22.69006 22.69627 22.70009 31.58003 41.48941 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75119 -13.97439 -9.93704 -9.90668 -9.90663 -9.90661 -9.88809 -9.88626 -9.88613 -9.88434 -9.88384 -9.88368 -9.88358 -9.88303 -9.87952 -9.87949 -9.87944 -9.87716 -9.87697 -0.91533 -0.82328 -0.72775 -0.71108 -0.71086 -0.70069 -0.67777 -0.64791 -0.64419 -0.61782 -0.58899 -0.56162 -0.55226 -0.52294 -0.51391 -0.51047 -0.50902 -0.50676 -0.49371 -0.44441 -0.42916 -0.42255 -0.42201 -0.41220 -0.40316 -0.39533 -0.38791 -0.38075 -0.37046 -0.36559 -0.36347 -0.35645 -0.35082 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0.91592 0.88609 0.89653 0.22878 0.17376 0.19610 1.17444 0.81422 0.74355 0.61422 0.79667 0.91408 0.85889 0.07727 0.19885 0.15042 0.51304 0.30388 0.51789 0.28108 0.51239 0.27442 0.51515 0.29419 0.51363 0.29732 0.51375 0.29843 0.51379 0.28943 0.51387 0.29152 0.51784 0.28276 0.51261 0.30983 0.51775 0.28358 0.51271 0.30962 0.51386 0.29318 0.51382 0.29402 0.51362 0.29120 0.51367 0.29103 0.51490 0.30004 0.51208 0.27982 0.51201 0.27954 0.51503 0.30034 0.51362 0.29721 0.51361 0.29754 0.51401 0.29518 0.51388 0.29543 0.51406 0.29451 0.51385 0.29591 0.51188 0.27437 0.51193 0.27445 0.51092 0.27984 0.51144 0.27430 0.51088 0.27680 0.51096 0.27995 0.51145 0.27427 0.51089 0.27676 0.51590 0.29715 0.51591 0.29710 0.49110 0.16888 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452723 -0.104032 -0.375773 -0.388716 -0.368892 -0.387879 -0.356123 -0.358210 -0.383054 -0.375623 -0.359521 -0.358010 -0.377793 -0.340003 -0.340407 -0.365157 -0.695435 -0.695480 -0.342621 0.183082 0.201038 0.213193 0.190669 0.189046 0.187827 0.196781 0.194608 0.199409 0.177559 0.198676 0.177665 0.192956 0.192164 0.195174 0.195298 0.185060 0.208103 0.208451 0.184628 0.189172 0.188859 0.190803 0.190683 0.191430 0.190243 0.213747 0.213626 0.209238 0.214265 0.212316 0.209087 0.214280 0.212355 0.186950 0.186995 0.340018 0.00000 3.11651193e-03 -4.06105078e-01 -8.78604090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0079 -1.0322 -2.2332 2.4602 -117.1502 -122.8723 -126.8350 10.0234 12.4904 -1.3772 5.1356 -0.5865 -4.5491 10.0234 12.4904 -1.3772 -137.5518 5.0318 -0.1465 -9.5643 -99.6744 -142.3547 6.7954 1.2583 -3.4619 9.5025 -16410.7450 -3361.7498 -514.9917 847.3881 1222.0557 -70.6481 33.8881 20.0735 21.4886 -3739.8411 -3423.9404 -660.0377 -87.7784 -21.7655 -27.2923 0 -798.8459049 4.103E-9 1.147E-5 3.8182006,-0.4360408,-3.3821598,7.4521838,9.2863212,-1.0239379 C01 [X(C17H37N1O1)] 0.0031165 -0.4061051 -0.8786041 @ 0.000059732 -0.000015998 0.000022013 0.000015292 0.000009372 0.000033449 -0.000026946 -0.000025351 -0.000016306 -0.000025785 0.000000286 -0.000009580 0.000033329 0.000008615 0.000013305 -0.000011403 -0.000001863 0.000002411 -0.000012409 0.000018358 -0.000009542 0.000008283 0.000012712 -0.000016812 0.000006971 -0.000001234 0.000002011 -0.000007813 0.000000332 -0.000000217 0.000013066 0.000001646 0.000004855 0.000006957 -0.000012721 0.000013657 -0.000017523 0.000009288 0.000026209 -0.000004447 -0.000017423 0.000007140 -0.000019578 0.000012469 0.000008671 0.000033476 0.000002493 -0.000012420 -0.000011479 -0.000002031 -0.000009605 0.000005665 0.000011724 -0.000009239 -0.000039019 0.000011264 0.000015660 0.000006770 0.000011842 -0.000007088 0.000008699 0.000009237 0.000005484 -0.000000113 -0.000000036 0.000002440 0.000012110 0.000007072 -0.000001239 -0.000006126 0.000000302 -0.000002926 -0.000000893 -0.000007675 -0.000003483 -0.000001246 -0.000002730 0.000002588 0.000003213 0.000001888 0.000000349 -0.000008052 -0.000007660 0.000006228 0.000005438 -0.000014681 -0.000011632 -0.000014504 0.000005069 0.000010265 -0.000005432 -0.000000427 -0.000022719 -0.000002153 0.000000364 -0.000003217 0.000000876 -0.000005979 0.000001548 0.000000182 -0.000002826 0.000004979 0.000003129 0.000000687 -0.000000025 0.000008945 0.000001823 0.000000828 -0.000008068 0.000002137 -0.000005961 0.000004238 0.000005804 0.000002039 0.000002611 -0.000002983 -0.000001300 -0.000000407 -0.000004446 -0.000007969 0.000001573 -0.000008190 0.000001513 -0.000004247 0.000008580 -0.000002242 -0.000002710 0.000000180 -0.000005679 0.000009024 0.000004699 -0.000000794 0.000000920 0.000001232 -0.000002333 -0.000004848 -0.000009887 0.000008836 0.000005103 0.000001628 0.000000436 0.000002895 -0.000002038 -0.000000963 -0.000001652 0.000006983 -0.000005370 -0.000002357 0.000003619 0.000005879 -0.000004387 -0.000002209 0.000000599 0.000006898 0.000002026 -0.000003942 0.000001125 0.000004228 0.000006018 -0.000010681 -0.000009737 -0.000007422 0.000000136 -0.000013102 -0.000001403 -0.000012379 -0.000006728 -0.000027985 234.18799999999987 AuxInfo=1/0/N:17,18,14,15,11,12,9,6,10,5,13,4,16,7,8,3,19,2,1/E:(1,2)(3,4)(5,6)(14,15)/rA:56ONCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s2;s6;s9;s7;s8;s10;s11;s12;s13;s14;s15;s1s16;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;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000221533 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C17H37NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:17,18,14,15,11,12,9,6,10,5,13,4,16,7,8,3,19,2,1/E:(1,2)(3,4)(5,6)(14,15)/rA:56ONCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s2;s6;s9;s7;s8;s10;s11;s12;s13;s14;s15;s1s16;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;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6466.inp" -scrdir="/scratch/" chk=000221533-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221533 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000059 0.000014 0.039273 0.012363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.898400e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.4837772532 264 604 264 77 77 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 C17H37NO 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 0 234.18799999999987 AuxInfo=1/0/N:17,18,14,15,11,12,9,6,10,5,13,4,16,7,8,3,19,2,1/E:(1,2)(3,4)(5,6)(14,15)/rA:56ONCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2;s2;s6;s9;s7;s8;s10;s11;s12;s13;s14;s15;s1s16;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;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4146245 0.0709837 0.0624079 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= 17766 NPrTT= 86415 LenC2= 13029 LenP2D= 38882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.22D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 241 242 243 243 243 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -798.310576630104 -798.474919643469 -0.164343013364 -798.835325430506 -0.360405787038 -798.838405172245 -0.003079741739 -798.845556907885 -0.007151735640 -798.845594067712 -0.000037159827 -798.845599724670 -0.000005656958 -798.845881923192 -0.000282198522 -798.845883667293 -0.000001744101 -798.845883654622 0.000000012671 -798.845883680495 -0.000000025873 -798.845883681355 -0.000000000860 -798.845883681405 -0.000000000050 -798.845883681482 -0.000000000077 -798.845883681 14 7.943884685471e+02 -4.598210611905e+03 1.633492482423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231370 IEndB= 231370 NGot= 402653184 MDV= 402508415 LenX= 402508415 LenY= 402438278 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= 402652356 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= 600000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.65D+02 2.14D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.62D+01 5.13D-01. 168 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 4.01D-02 1.90D-02. 165 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 5.19D-06 2.50D-04. 56 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.17D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 8.11D-15 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 728 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.256 0.673 195.715 2.044 2.007 165.059 303.652 -0.462 292.745 0.079 2.615 282.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5031.800S Mon Dec 4 21:16:27 2017 -18.75119 -13.97438 -9.93704 -9.90667 -9.90663 -9.90661 -9.88809 -9.88626 -9.88613 -9.88434 -9.88384 -9.88368 -9.88358 -9.88302 -9.87952 -9.87949 -9.87944 -9.87716 -9.87697 -0.91533 -0.82328 -0.72775 -0.71108 -0.71086 -0.70069 -0.67777 -0.64791 -0.64419 -0.61782 -0.58899 -0.56162 -0.55226 -0.52294 -0.51391 -0.51047 -0.50902 -0.50676 -0.49371 -0.44441 -0.42916 -0.42255 -0.42201 -0.41220 -0.40316 -0.39533 -0.38790 -0.38075 -0.37046 -0.36559 -0.36347 -0.35645 -0.35082 -0.34889 -0.33826 -0.33080 -0.32875 -0.32489 -0.31484 -0.30852 -0.30362 -0.29927 -0.29515 -0.28783 -0.28448 -0.28377 -0.28189 -0.27919 -0.27594 -0.27472 -0.27281 -0.27114 -0.26979 -0.26632 -0.26370 -0.25407 -0.21038 -0.14856 0.04207 0.08316 0.08420 0.08597 0.08797 0.08944 0.09400 0.10231 0.10344 0.10898 0.11188 0.11810 0.12032 0.12423 0.13033 0.14150 0.14238 0.14860 0.15232 0.15544 0.15725 0.16013 0.16209 0.16581 0.16802 0.17055 0.17436 0.17605 0.17946 0.18258 0.18460 0.18494 0.18751 0.18886 0.19197 0.19606 0.19696 0.19963 0.19994 0.21199 0.21340 0.21558 0.21834 0.22361 0.23125 0.23206 0.23517 0.24078 0.24344 0.24517 0.25173 0.25523 0.25947 0.26787 0.27145 0.27727 0.27903 0.28055 0.28909 0.29430 0.30251 0.30898 0.30977 0.31142 0.31447 0.31876 0.32370 0.32889 0.33272 0.33598 0.34121 0.34677 0.34884 0.36861 0.37150 0.37500 0.38194 0.38755 0.39621 0.40513 0.41544 0.42407 0.43095 0.43626 0.44352 0.45199 0.46136 0.46927 0.47040 0.47501 0.49253 0.49732 0.49745 0.50483 0.51127 0.51377 0.52633 0.53350 0.55687 0.56694 0.56836 0.57943 0.60513 0.63560 0.65150 0.66918 0.73078 0.73893 0.77600 0.83950 0.84110 0.85576 0.86097 0.86995 0.88454 0.89453 0.90043 0.92701 0.93349 0.94461 0.95048 0.97145 0.97529 0.97773 0.98028 0.98260 0.99508 1.00563 1.01146 1.01177 1.02045 1.03168 1.03778 1.04245 1.04742 1.06931 1.07988 1.08638 1.09367 1.10005 1.10548 1.11192 1.12641 1.12730 1.13682 1.14334 1.15573 1.16475 1.16984 1.17541 1.18410 1.19006 1.19899 1.20729 1.21619 1.22935 1.23544 1.26382 1.30700 1.31361 1.33303 1.37793 1.42844 1.48865 1.49640 1.55228 1.61150 1.66081 22.47832 22.50306 22.52711 22.54003 22.57420 22.59478 22.61311 22.61463 22.63906 22.65444 22.65727 22.66401 22.67371 22.68475 22.69006 22.69627 22.70009 31.58004 41.48941 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.452717 -0.104035 -0.375767 -0.388712 -0.368885 -0.387873 -0.356147 -0.358142 -0.383046 -0.375617 -0.359479 -0.358003 -0.377782 -0.340012 -0.340426 -0.365145 -0.695425 -0.695463 -0.342636 0.183076 0.201030 0.213188 0.190666 0.189043 0.187823 0.196777 0.194604 0.199409 0.177561 0.198656 0.177658 0.192952 0.192160 0.195171 0.195294 0.185050 0.208084 0.208441 0.184620 0.189168 0.188855 0.190807 0.190687 0.191431 0.190243 0.213744 0.213621 0.209237 0.214264 0.212314 0.209084 0.214280 0.212349 0.186951 0.186996 0.340018 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 N C C C C C C C C C C C C C C C C C -0.112699 -0.104035 0.008339 0.015142 0.007981 0.003508 0.020822 0.018172 0.002067 0.014848 0.033655 0.035059 0.000240 0.041481 0.041249 0.062220 -0.059611 -0.059750 0.031312 0.00000 8.43179432e-04 -3.90608000e-01 -8.85535278e-01 2.41256467e+02 6.72894785e-01 1.95714792e+02 2.04376197e+00 2.00699723e+00 1.65058651e+02 -4.4512 -0.0008 -0.0006 0.0009 3.4438 7.2178 17.2279 22.9020 27.2782 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8229 22.4352 27.2459 36.8839 40.0378 45.8695 59.6273 63.8760 69.6430 72.6839 94.8995 108.0352 111.6627 116.3066 117.7735 145.9034 150.3611 155.2581 157.0533 174.2211 194.9992 231.0926 234.7694 259.0744 274.7262 276.7770 291.1883 307.5806 338.7315 387.2372 408.7672 450.6799 455.1724 490.2357 513.4545 527.4661 720.3898 729.2468 731.9128 733.3252 748.5201 778.3699 790.9659 794.1545 820.4092 830.6808 880.6772 897.9503 899.3428 926.5836 928.6426 947.8555 958.6164 979.3714 996.3826 1003.4344 1015.5429 1022.4968 1025.9821 1042.0484 1062.3153 1068.9696 1074.2003 1078.6834 1080.2099 1083.9723 1088.3874 1094.6934 1108.7131 1112.4513 1145.6274 1149.8582 1187.1891 1190.0584 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