Gaussian 09 GINC-KIMIK2066 CBGUSER 000055422 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 354.25369999999975 0 1 AuxInfo=1/0/N:28,23,18,12,16,19,24,25,21,22,11,7,8,9,10,14,15,27,26,13,20,17,6,4,5,3,2,1/E:(7,8)(9,10)(12,13)(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:57OOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s1s12;s13;s13;s2s15;s16;s17s18;s1;s20;s20;s2;s21;s22;s6s24s25;s3s6;s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13489.inp" -scrdir="/scratch/" chk=000055422.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000055422 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 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 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 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 27 28 28 28 14 20 17 23 27 7 8 11 9 10 13 26 27 54 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 15 16 41 42 17 43 18 44 19 19 45 46 21 22 24 47 25 48 49 50 51 26 52 26 53 28 55 56 57 1.421 1.3709 1.3612 1.4268 1.2268 1.4682 1.4678 1.4624 1.4684 1.466 1.3994 1.3953 1.4012 1.018 1.5304 1.0986 1.0969 1.5307 1.0951 1.0988 1.0961 1.0978 1.0976 1.0972 1.5254 1.0977 1.0983 1.5227 1.098 1.0961 1.3947 1.3948 1.0962 1.0978 1.3948 1.0874 1.3948 1.0863 1.3949 1.3948 1.0863 1.0846 1.3949 1.3948 1.3949 1.0866 1.3949 1.086 1.0953 1.0953 1.0949 1.3947 1.0809 1.3948 1.0871 1.5081 1.0936 1.0936 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 7 7 8 9 9 10 26 26 27 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 7 7 33 5 5 5 8 8 35 4 4 4 12 12 37 11 11 11 14 14 39 5 5 15 1 1 1 12 12 41 13 13 17 13 13 18 2 2 15 16 16 19 17 17 18 1 1 21 20 20 24 20 20 25 2 2 2 49 49 50 21 21 26 22 22 26 6 6 24 3 3 6 27 27 27 55 55 56 1 2 4 4 4 5 5 5 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 20 23 8 11 11 10 13 13 27 54 54 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 15 16 16 12 41 42 41 42 42 17 43 43 18 44 44 15 19 19 19 45 45 18 46 46 21 22 22 24 47 47 25 48 48 49 50 51 50 51 51 26 52 52 26 53 53 24 25 25 6 28 28 55 56 57 56 57 57 116.8216 117.0649 109.8915 110.5227 110.5459 115.633 118.027 119.7369 128.1271 115.2464 116.6266 111.0174 110.6455 110.1714 109.6446 107.8684 107.385 111.071 111.1771 110.6363 107.4636 109.2167 107.1371 110.5355 111.8174 109.1369 108.0832 110.1106 107.0929 110.5522 109.9191 110.699 109.5311 108.0069 108.0729 110.3107 111.8739 109.8612 111.2273 106.9733 106.3985 111.5251 110.3348 111.6584 109.1629 108.2494 105.7078 120.0107 119.9857 120.0037 108.8639 109.0981 111.5976 110.052 107.8158 109.3982 119.9999 120.7907 119.2036 120.0015 122.0204 117.9722 120.0152 119.9897 119.9951 119.9973 119.962 120.0404 120.0026 123.8478 116.1496 119.9802 120.0132 120.0066 119.9982 120.2359 119.7659 119.996 122.327 117.6555 111.5615 111.553 107.1631 112.2865 106.9568 106.9632 119.99 115.7268 124.2832 119.9944 119.2441 120.7604 119.9897 119.9955 120.0148 127.4405 120.7932 111.766 109.7368 109.8468 109.8233 109.5369 108.9892 108.8877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 14 14 23 23 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 27 27 54 54 26 26 54 54 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 5 5 16 16 5 5 15 15 13 13 43 43 13 13 44 44 2 2 15 15 16 16 45 45 1 1 22 22 1 1 21 21 20 20 47 47 20 20 48 48 21 21 52 52 22 22 53 53 3 3 3 6 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 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 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 14 14 14 20 20 17 17 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 26 26 26 26 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 28 12 41 42 21 22 15 19 49 50 51 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 15 16 15 16 24 25 24 25 3 28 3 28 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 14 39 40 14 39 40 14 39 40 1 41 42 1 41 42 1 41 42 17 43 17 43 18 44 18 44 2 19 2 19 19 45 19 45 18 46 18 46 17 46 17 46 24 47 24 47 25 48 25 48 26 52 26 52 26 53 26 53 6 25 6 25 6 24 6 24 55 56 57 55 56 57 -150.8287 89.0562 -31.9472 150.0008 -30.0432 -179.9997 -0.0109 -63.2252 63.2522 -179.985 60.0414 -61.9388 179.4688 -177.685 60.3348 -58.2576 -60.0139 -179.6283 61.4531 177.7263 58.1119 -60.8067 156.6848 -78.9395 38.9962 -81.4261 42.9496 160.8852 49.6392 170.1028 -71.6009 -158.8779 -38.4143 79.882 -49.5904 71.4488 -169.2331 159.4448 -79.516 39.8021 59.7106 -120.2821 -150.0062 30.001 -0.0016 179.9524 -179.9691 -0.0151 0.185 -179.9996 -179.8478 -0.0324 -53.8125 -176.4827 66.8486 68.749 -53.9212 -170.5898 -174.609 62.7208 -53.9479 53.7736 -67.4958 175.0251 175.5803 54.3109 -63.1682 -68.521 170.2097 52.7306 -179.1103 -57.611 59.636 56.1433 177.6426 -65.1104 -59.6556 61.8437 179.0907 179.3617 -61.1149 58.1385 57.1849 176.7082 -64.0384 -57.4214 62.1019 -178.6447 179.9879 0.8751 -0.0194 -179.1321 -179.9974 0.899 0.0098 -179.0938 -179.9921 0.0192 -0.8652 179.146 0.0 -179.7965 179.1394 -0.6571 -179.9981 -0.043 -0.0094 179.9458 -0.0002 -179.9587 179.7961 -0.1624 179.9666 -0.0484 0.0106 179.9957 -179.9781 -1.7088 -0.0221 178.2471 0.0022 179.9752 -179.9829 -0.0099 0.0208 179.6499 -178.3281 1.301 179.9505 -0.0035 -0.0201 -179.9741 -179.962 -0.008 0.4146 -179.6314 118.1016 -121.4196 -1.6873 -61.7278 58.751 178.4833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 315 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 16473 LenP2D= 50296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.57D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 315 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00090 0.00337 0.00433 0.00531 0.00646 0.00732 0.00850 0.01136 0.01330 0.01470 0.01586 0.01691 0.01766 0.01854 0.01984 0.02049 0.02056 0.02102 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02159 0.02162 0.02165 0.02175 0.02177 0.02185 0.02200 0.02228 0.02256 0.02325 0.02812 0.03119 0.03843 0.04350 0.04477 0.04559 0.04873 0.04912 0.05464 0.05543 0.05581 0.05640 0.05762 0.06138 0.06169 0.06677 0.07435 0.07959 0.08218 0.08925 0.09044 0.09066 0.09133 0.09196 0.09534 0.09921 0.09939 0.10687 0.11075 0.12068 0.12654 0.12867 0.13482 0.14478 0.14746 0.15573 0.15786 0.15920 0.15957 0.15996 0.15999 0.16003 0.16009 0.16017 0.16035 0.16064 0.16066 0.16078 0.16610 0.16747 0.18064 0.20928 0.21347 0.21765 0.22017 0.22075 0.22333 0.22877 0.22979 0.23237 0.23524 0.23588 0.24007 0.24211 0.24799 0.25215 0.25561 0.27418 0.28020 0.28887 0.29389 0.30211 0.30474 0.31663 0.32327 0.33179 0.33430 0.33829 0.33876 0.33878 0.33911 0.33921 0.33947 0.33990 0.34009 0.34026 0.34091 0.34128 0.34155 0.34184 0.34210 0.34270 0.34368 0.34389 0.34468 0.34879 0.35033 0.35135 0.35205 0.35230 0.35248 0.35258 0.35358 0.35466 0.35787 0.36020 0.37257 0.38115 0.39845 0.40470 0.42005 0.42192 0.42380 0.43116 0.43441 0.44675 0.45014 0.45753 0.46217 0.46362 0.46466 0.46508 0.46609 0.46943 0.47964 0.48836 0.51275 0.53742 0.56061 0.90465 RFO step: Lambda=-4.05827490D-08. 1 2 3 0.00135935 0.00000103 0.00000000 0.00000057 0.00000006 0.00000006 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 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 2.78183 2.65602 2.66331 2.76414 2.39566 2.80433 2.80152 2.80351 2.79829 2.78762 2.67878 2.69886 2.63616 1.93150 2.90348 2.11761 2.09029 2.90971 2.08565 2.11858 2.07935 2.10523 2.10658 2.08468 2.91644 2.12225 2.09475 2.89298 2.08745 2.08851 2.68949 2.70661 2.10015 2.09910 2.66656 2.06524 2.65955 2.06453 2.67862 2.66963 2.07182 2.06533 2.67631 2.67752 2.65563 2.06796 2.66608 2.06666 2.09345 2.09343 2.07932 2.68997 2.06192 2.67826 2.07509 2.88887 2.08565 2.08679 2.08567 2.05552 2.04743 1.90421 1.95103 1.97718 1.96719 2.09495 2.08833 2.24648 2.00975 2.02695 1.92783 1.94597 1.89800 1.90295 1.90085 1.88731 1.94164 1.91104 1.93633 1.88736 1.90042 1.88554 1.94193 1.92118 1.92162 1.89986 1.89583 1.88215 1.94104 1.94318 1.90549 1.90270 1.88000 1.88966 1.96950 1.94623 1.86922 1.91031 1.90108 1.86355 1.94456 1.90445 1.93930 1.91477 1.88420 1.87519 2.10704 2.12129 2.05448 1.86230 1.91413 1.91416 1.93779 1.94018 1.89514 2.11138 2.13060 2.04075 2.10050 2.11021 2.07208 1.99772 2.16747 2.11795 2.13015 2.07468 2.07823 2.05183 2.12963 2.10171 2.01816 2.17723 2.08779 2.11172 2.06783 2.10364 2.08425 2.11885 2.08009 1.94526 1.94506 1.83579 1.90955 1.91370 1.91314 2.08888 2.11324 2.08106 2.11412 2.07650 2.09257 2.14844 2.05513 2.07961 2.16100 2.12173 2.00046 1.90043 1.99284 1.90016 1.89811 1.87030 1.89823 3.12541 1.02512 -1.05460 -3.14050 -0.00061 3.12288 -0.00863 -1.06345 1.07537 -3.13602 1.04193 -1.07683 3.12699 -3.04072 1.12370 -0.95566 -1.03251 -3.11765 1.08595 3.06528 0.98013 -1.09946 2.93686 -1.18781 0.84503 -1.18633 0.97218 3.00502 0.92114 3.02878 -1.18173 -2.75312 -0.64548 1.42719 -0.90360 1.22210 -2.97571 2.76843 -1.38906 0.69631 0.62357 -2.54827 -3.08732 0.02402 0.00637 -3.13587 -3.13653 0.00442 -0.00086 3.14148 -3.14114 0.00120 -0.98927 -3.10940 1.12873 1.15480 -0.96533 -3.01039 -3.07260 1.09046 -0.95460 0.96384 -1.18524 3.05119 3.06304 0.91395 -1.13280 -1.17545 2.95865 0.91189 -3.02433 -0.90747 1.15702 1.08063 -3.08570 -1.02121 -0.95093 1.16592 -3.05278 -3.08354 -0.99850 1.11323 1.08882 -3.10933 -0.99760 -0.94959 1.13544 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0.00006 0.00012 0.00009 0.00002 0.00014 0.00011 0.00005 0.00010 0.00007 0.00000 0.00010 0.00012 0.00012 0.00006 0.00008 0.00008 0.00010 0.00012 0.00012 0.00052 0.00053 0.00057 0.00047 0.00049 0.00053 0.00049 0.00050 0.00054 0.00006 0.00007 0.00012 0.00013 -0.00003 -0.00003 -0.00009 -0.00009 -0.00010 -0.00006 -0.00010 -0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00003 0.00001 0.00006 0.00002 0.00008 0.00004 0.00002 0.00019 0.00000 0.00017 -0.00002 -0.00013 0.00000 -0.00011 0.00006 0.00018 -0.00012 0.00000 -0.00006 -0.00006 0.00005 0.00005 -0.00013 -0.00011 -0.00025 -0.00023 0.00013 0.00011 0.00014 0.00012 0.00099 0.00098 0.00086 0.00116 0.00114 0.00103 2.78186 2.65600 2.66331 2.76416 2.39563 2.80431 2.80154 2.80349 2.79841 2.78766 2.67884 2.69884 2.63615 1.93151 2.90347 2.11759 2.09028 2.90964 2.08563 2.11856 2.07935 2.10522 2.10657 2.08470 2.91651 2.12223 2.09474 2.89294 2.08744 2.08849 2.68945 2.70655 2.10012 2.09910 2.66654 2.06525 2.65956 2.06453 2.67865 2.66961 2.07182 2.06532 2.67631 2.67750 2.65561 2.06796 2.66608 2.06666 2.09344 2.09342 2.07931 2.68997 2.06192 2.67825 2.07509 2.88884 2.08566 2.08679 2.08564 2.05541 2.04751 1.90417 1.95108 1.97722 1.96721 2.09461 2.08804 2.24645 2.00976 2.02697 1.92787 1.94594 1.89803 1.90293 1.90084 1.88729 1.94164 1.91109 1.93634 1.88730 1.90044 1.88552 1.94191 1.92109 1.92164 1.89987 1.89591 1.88216 1.94100 1.94321 1.90540 1.90274 1.88006 1.88967 1.96952 1.94626 1.86921 1.91030 1.90108 1.86352 1.94455 1.90448 1.93928 1.91477 1.88419 1.87518 2.10695 2.12129 2.05456 1.86233 1.91412 1.91411 1.93780 1.94016 1.89517 2.11137 2.13057 2.04080 2.10045 2.11023 2.07210 1.99774 2.16750 2.11790 2.13014 2.07468 2.07824 2.05187 2.12962 2.10168 2.01816 2.17723 2.08779 2.11173 2.06781 2.10365 2.08424 2.11886 2.08009 1.94525 1.94506 1.83579 1.90957 1.91370 1.91312 2.08887 2.11324 2.08107 2.11414 2.07650 2.09255 2.14845 2.05513 2.07960 2.16100 2.12186 2.00032 1.90054 1.99267 1.90015 1.89812 1.87036 1.89824 3.12489 1.02457 -1.05515 -3.13939 0.00052 3.12281 -0.00874 -1.06341 1.07544 -3.13598 1.04198 -1.07676 3.12707 -3.04061 1.12383 -0.95552 -1.03264 -3.11775 1.08584 3.06508 0.97997 -1.09963 2.93690 -1.18776 0.84506 -1.18628 0.97225 3.00507 0.92105 3.02864 -1.18191 -2.75440 -0.64682 1.42582 -0.90361 1.22213 -2.97571 2.76963 -1.38782 0.69753 0.62456 -2.54734 -3.08752 0.02375 0.00606 -3.13620 -3.13656 0.00437 -0.00040 -3.14142 -3.14096 0.00120 -0.98921 -3.10922 1.12885 1.15482 -0.96518 -3.01030 -3.07260 1.09057 -0.95455 0.96395 -1.18516 3.05121 3.06318 0.91407 -1.13275 -1.17536 2.95871 0.91190 -3.02422 -0.90735 1.15714 1.08069 -3.08562 -1.02113 -0.95084 1.16604 -3.05266 -3.08302 -0.99797 1.11380 1.08930 -3.10884 -0.99707 -0.94910 1.13594 -3.03547 3.11014 0.00166 -0.00227 -3.11075 -3.10143 0.07086 0.01072 -3.10017 -3.13805 -0.00619 -0.02792 3.10394 -0.01116 -3.13607 3.10039 -0.02452 3.13690 -0.01139 0.00602 3.14091 0.00264 -3.13236 3.12752 -0.00749 3.13793 -0.00289 -0.00208 3.14028 -3.13784 0.00372 0.00201 -3.13962 0.00063 -3.14042 3.14143 0.00039 -0.00053 3.14110 3.14110 -0.00046 -3.14140 0.00087 -0.00035 -3.14126 3.14131 -0.00092 -0.00032 3.14064 1.01649 3.14127 -1.01728 -2.12566 -0.00088 2.12376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.005931 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.150501e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 25 27 28 28 28 14 20 17 23 27 7 8 11 9 10 13 26 27 54 9 29 30 10 31 32 33 34 35 36 12 37 38 14 39 40 15 16 41 42 17 43 18 44 19 19 45 46 21 22 24 47 25 48 49 50 51 26 52 26 53 28 55 56 57 1.4721 1.4055 1.4094 1.4627 1.2677 1.484 1.4825 1.4836 1.4808 1.4751 1.4176 1.4282 1.395 1.0221 1.5365 1.1206 1.1061 1.5398 1.1037 1.1211 1.1003 1.114 1.1148 1.1032 1.5433 1.123 1.1085 1.5309 1.1046 1.1052 1.4232 1.4323 1.1113 1.1108 1.4111 1.0929 1.4074 1.0925 1.4175 1.4127 1.0964 1.0929 1.4162 1.4169 1.4053 1.0943 1.4108 1.0936 1.1078 1.1078 1.1003 1.4235 1.0911 1.4173 1.0981 1.5287 1.1037 1.1043 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 17 7 7 8 9 9 10 26 26 27 4 4 4 9 9 29 4 4 4 10 10 31 5 5 5 7 7 33 5 5 5 8 8 35 4 4 4 12 12 37 11 11 11 14 14 39 5 5 15 1 1 1 12 12 41 13 13 17 13 13 18 2 2 15 16 16 19 17 17 18 1 1 21 20 20 24 20 20 25 2 2 2 49 49 50 21 21 26 22 22 26 6 6 24 3 3 6 27 27 27 55 55 56 1 2 4 4 4 5 5 5 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 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 20 23 8 11 11 10 13 13 27 54 54 9 29 30 29 30 30 10 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 12 37 38 37 38 38 14 39 40 39 40 40 15 16 16 12 41 42 41 42 42 17 43 43 18 44 44 15 19 19 19 45 45 18 46 46 21 22 22 24 47 47 25 48 48 49 50 51 50 51 51 26 52 52 26 53 53 24 25 25 6 28 28 55 56 57 56 57 57 117.7727 117.3091 109.1035 111.7856 113.2841 112.7118 120.032 119.6524 128.7138 115.1503 116.1358 110.4568 111.4961 108.7471 109.031 108.9106 108.1347 111.2479 109.4945 110.9436 108.1375 108.8862 108.0334 111.2645 110.0756 110.1006 108.8541 108.6233 107.8395 111.2131 111.3363 109.1764 109.0169 107.7161 108.2693 112.8442 111.5107 107.0986 109.4526 108.9241 106.7736 111.4148 109.1168 111.1138 109.7085 107.9566 107.4406 120.7244 121.5407 117.7132 106.7021 109.6715 109.6734 111.0272 111.1641 108.5835 120.9734 122.0745 116.9265 120.3498 120.9059 118.7215 114.461 124.1866 121.3498 122.0489 118.8703 119.074 117.561 122.0185 120.4193 115.6323 124.7462 119.6214 120.9925 118.4778 120.5297 119.4186 121.401 119.1804 111.4552 111.4437 105.1831 109.409 109.6471 109.615 119.6839 121.0799 119.2362 121.1303 118.9746 119.8952 123.0967 117.7501 119.1531 123.8161 121.5659 114.618 108.8867 114.1812 108.8713 108.7537 107.16 108.7605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 14 14 23 23 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 27 27 54 54 26 26 54 54 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 37 37 37 38 38 38 11 11 11 39 39 39 40 40 40 5 5 16 16 5 5 15 15 13 13 43 43 13 13 44 44 2 2 15 15 16 16 45 45 1 1 22 22 1 1 21 21 20 20 47 47 20 20 48 48 21 21 52 52 22 22 53 53 3 3 3 6 6 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 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 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 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 14 14 14 20 20 17 17 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 26 26 26 26 27 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 28 28 28 28 28 12 41 42 21 22 15 19 49 50 51 9 29 30 9 29 30 10 31 32 10 31 32 12 37 38 12 37 38 7 33 34 7 33 34 8 35 36 8 35 36 15 16 15 16 24 25 24 25 3 28 3 28 5 33 34 5 33 34 5 33 34 5 35 36 5 35 36 5 35 36 14 39 40 14 39 40 14 39 40 1 41 42 1 41 42 1 41 42 17 43 17 43 18 44 18 44 2 19 2 19 19 45 19 45 18 46 18 46 17 46 17 46 24 47 24 47 25 48 25 48 26 52 26 52 26 53 26 53 6 25 6 25 6 24 6 24 55 56 57 55 56 179.0728 58.7349 -60.4238 -179.9374 -0.0349 178.9279 -0.4944 -60.9315 61.6141 -179.6809 59.6985 -61.6977 179.1634 -174.2203 64.3835 -54.7553 -59.1584 -178.6284 62.2201 175.6274 56.1574 -62.9942 168.2698 -68.0567 48.4165 -67.9716 55.7018 172.175 52.7772 173.5363 -67.7083 -157.7422 -36.9831 81.7722 -51.7723 70.0213 -170.4956 158.6192 -79.5872 39.8959 35.7281 -146.0052 -176.8906 1.3761 0.3649 -179.6722 -179.7097 0.2532 -0.0491 -180.0067 -179.9739 0.0685 -56.681 -178.1553 64.6714 66.165 -55.3093 -172.4826 -176.0471 62.4786 -54.6947 55.2239 -67.9095 174.8202 175.499 52.3656 -64.9047 -67.3486 169.5179 52.2477 -173.2812 -51.9943 66.2921 61.9156 -176.7975 -58.511 -54.4846 66.8023 -174.9112 -176.6736 -57.21 63.7834 62.385 -178.1514 -57.158 -54.4075 65.056 -173.9505 178.1946 0.0911 -0.1368 -178.2403 -177.6974 4.0619 0.6195 -177.6211 -179.7915 -0.3511 -1.5939 177.8465 -0.6395 -179.6828 177.6392 -1.4041 179.7309 -0.6554 0.3467 179.9603 0.1478 -179.4723 179.1892 -0.4309 179.7886 -0.1769 -0.1192 179.9153 -179.7836 0.2206 0.1152 -179.8806 0.0326 -179.9428 179.9974 0.0221 -0.0268 179.9753 179.969 -0.0288 -179.9814 0.0562 -0.0055 -179.968 179.9764 -0.0592 -0.0258 179.9386 58.1835 179.9256 -58.3349 -121.8579 -0.1159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25369999999975 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0.05144 0.01433 0.00113 0.04203 0.06000 0.06246 -0.00311 -0.02789 0.12988 -0.00582 0.04077 0.02585 0.01542 0.00185 0.01129 0.06812 0.08810 0.02679 -0.26635 -0.15930 -0.12849 0.02965 -0.08618 -0.04250 -0.03715 0.03607 -0.04710 0.06857 -0.01738 0.04694 -0.00467 0.00122 0.01408 -0.03045 0.18830 -0.04283 0.00125 0.01077 0.00783 -1.02750 -0.47657 0.05369 -0.05455 -0.00242 -0.11168 0.03237 0.14715 0.17567 -0.00219 0.00036 0.01682 -0.58402 -0.09927 -0.48798 -0.31224 0.06001 0.06531 -0.17525 0.04916 -0.00497 0.08453 -0.02290 0.11899 -0.05111 -0.03537 0.00423 -0.00387 -0.00392 0.00148 0.03517 0.01446 -0.00138 0.00832 -0.00110 0.01021 0.00013 -0.00001 -0.00001 -0.00037 -0.00002 -0.00004 0.00040 0.00015 0.00038 0.00945 -0.00004 0.00006 0.00003 0.00029 0.00033 0.00333 -0.00005 -0.00058 0.00001 -0.00040 0.00028 -0.00001 0.00298 0.00001 0.00102 0.00000 0.00009 0.00035 -0.00034 0.00000 0.00001 -0.00009 -0.00007 0.00000 0.00008 0.00017 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00050 -0.00010 0.00313 0.00014 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.01023 -0.00264 0.00807 -0.00005 -0.00019 -0.00005 -0.00202 -0.00249 0.00801 0.00282 -0.00038 -0.00417 0.00830 -0.00437 -0.00278 -0.00603 0.00126 -0.00979 0.01235 0.00801 -0.00742 -0.00194 -0.01906 0.00066 -0.00558 -0.00160 0.00360 0.00590 0.00667 -0.01099 0.02969 0.00122 0.00119 -0.00054 -0.00393 0.00081 0.00337 0.00573 0.00085 -0.00569 -0.01539 -0.03566 0.02829 -0.07830 0.04781 -0.00399 0.01377 0.12880 -0.05319 0.01421 -0.02581 0.02279 -0.00088 -0.00999 0.00376 0.00178 0.00060 0.00036 0.00006 -0.00240 0.00115 -0.00026 -0.00028 0.00377 -0.00017 -0.00047 0.00000 0.00011 -0.02237 0.00001 0.00237 -0.00079 -0.00002 -0.00881 -0.00314 0.00000 0.00003 -0.00676 0.61045 -0.00580 0.18141 -0.09795 0.06429 -0.21268 -0.21291 0.04747 0.07656 -0.13602 -0.15312 0.06586 -0.06792 -0.03770 0.34917 -0.19624 0.12199 -0.23790 -0.36464 1.30314 -0.26456 -0.17177 0.17015 -0.12792 -0.33124 0.15831 0.13901 -0.11338 0.20725 0.44406 0.23401 -0.04432 -0.35158 -0.61431 -0.16859 0.16109 0.20993 0.03509 -0.10560 0.82575 0.18289 0.02299 -0.45418 0.37209 -0.30338 -0.07091 0.16704 0.16804 0.13251 0.02530 0.03117 0.10525 0.19804 0.37815 -0.17085 0.06363 0.35351 0.21501 0.13431 0.00947 -0.00244 0.29180 -0.53543 -0.14957 0.25732 -0.29791 -0.76886 -0.15247 0.15193 0.05791 -0.04011 -0.08585 0.14722 -0.05543 -0.12497 -0.02762 0.42384 0.06050 0.14974 0.32404 0.14751 -0.08779 -0.34264 -0.10560 -0.03328 0.06025 0.14108 -0.14220 0.10855 -0.04393 -0.04140 -0.02429 0.03408 -0.01265 0.04694 -0.04424 -0.02387 -0.02339 -0.01801 0.04965 -0.02401 -0.05349 0.00646 0.02065 0.24220 -0.44263 -0.02047 -0.24478 0.60283 -0.31868 0.27148 -0.07131 -0.40222 0.20302 -0.12194 0.11008 -0.06148 -0.19738 0.00370 -0.19415 -0.12033 0.05679 0.01905 0.15506 -0.10238 -0.15147 -0.15862 0.44905 -0.12215 0.05105 0.34240 0.06397 0.07168 0.27943 0.14560 0.14886 -0.02756 0.14790 -0.87039 -0.01744 -0.87313 -0.03923 0.63697 -0.11776 -0.09910 -0.35864 -0.24639 -0.10105 0.50267 0.50436 0.24938 -0.02963 0.19158 0.20442 0.07126 0.07929 0.16677 -0.07789 0.05850 -0.04851 -0.00453 0.06310 0.06723 -0.12544 -0.17927 0.03379 0.01041 -0.02933 -0.03528 1.92446 0.96243 -0.10573 0.17632 -0.06304 0.33894 0.01909 -0.45564 -0.63423 -0.08379 -0.09598 -0.23018 0.67756 0.10531 0.54486 0.33242 -0.06083 -0.09607 0.30214 -0.07913 0.00265 -0.11751 0.03090 -0.11880 0.05437 -0.04165 0.01050 0.01923 0.01711 -0.00257 -0.16634 -0.08144 0.00701 -0.02348 0.00300 -0.04416 -0.00215 0.00029 -0.00042 0.00957 0.00060 0.00027 -0.00533 -0.00067 -0.00296 -0.12829 -0.00034 0.00163 -0.00025 -0.00156 -0.00133 -0.01440 0.00026 -0.00524 -0.00012 0.01993 -0.00091 0.00015 -0.02693 -0.00009 -0.00831 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 57 H 1S 2S 1 0.9599 -4.4241 -1.3806 4.7329 -139.4347 -160.7707 -171.0602 40.9432 12.6040 -0.9601 17.6538 -3.6822 -13.9717 40.9432 12.6040 -0.9601 235.6671 16.5242 -2.4235 -12.1555 -285.7267 -54.0844 5.1815 -6.7410 -1.6736 1.3476 -32849.0377 -1158.6622 -656.0807 2880.6657 1138.3240 96.0984 12.5581 -0.7153 -10.2644 -6870.3656 -7248.8521 -315.1396 -173.5815 50.5570 14.4281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:28,23,18,12,16,19,24,25,21,22,11,7,8,9,10,14,15,27,26,13,20,17,6,4,5,3,2,1/E:(7,8)(9,10)(12,13)(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:57OOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s1s12;s13;s13;s2s15;s16;s17s18;s1;s20;s20;s2;s21;s22;s6s24s25;s3s6;s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0405664 0.0301733 0.0294833 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= 287 288 288 289 289 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 16187 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.28D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 283 284 284 286 286 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1243.48014386972 -1243.54184396578 -0.061700096060 -1243.80371256541 -0.261868599625 -1242.97392218905 0.829790376356 -1243.90606499877 -0.932142809722 -1243.97636754511 -0.070302546341 -1243.97814842319 -0.001780878078 -1243.97831115770 -0.000162734507 -1243.97837546370 -0.000064306005 -1243.97836625655 0.000009207157 -1243.97837153926 -0.000005282710 -1243.97836900523 0.000002534027 -1243.97837250263 -0.000003497399 -1243.97837261014 -0.000000107510 -1243.97837261365 -0.000000003517 -1243.97837261399 -0.000000000331 -1243.97837261408 -0.000000000090 -1243.97837261 17 1.239686852474e+03 -7.527123934227e+03 2.729672106255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.77656948e-01 -1.74058261e+00 -5.43188482e-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 57 8 8 8 7 7 7 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 1 0.005244478 0.031911822 0.006682202 -0.003088019 -0.035901073 -0.002073289 0.013711720 0.049635220 0.017004779 -0.000907649 -0.000905256 0.004441792 -0.005778043 -0.014707742 -0.011239915 -0.013427524 -0.002776707 0.003443287 0.006249783 0.003322681 0.009882044 0.006552120 0.009817095 0.004721151 -0.005243589 -0.002098741 -0.007678367 -0.000479331 -0.003864678 0.005759820 -0.011850148 0.007490365 0.010999609 -0.006543546 0.006293635 -0.005566825 -0.011054596 0.000069507 -0.001324598 0.022212127 -0.009948070 -0.001648244 0.004133284 -0.018883403 0.001989676 0.005237094 0.024230047 -0.001366048 -0.002114876 0.015567847 0.002926412 -0.003011402 0.002289698 -0.002193293 0.011258083 0.023713377 0.001843844 -0.001781437 -0.005955376 -0.003319745 0.001441278 0.007218098 0.000623149 -0.007191619 -0.015349626 -0.005140429 0.016412680 -0.010948608 0.000424320 0.013825187 0.021864042 0.003735291 0.002156138 -0.007175666 -0.003984696 -0.007720851 0.005037781 0.004983691 -0.009548465 -0.043847606 -0.015889243 -0.005511677 -0.003682744 0.000595718 0.005351103 -0.009302882 -0.009005772 -0.005647013 -0.001157305 0.004017862 -0.006256121 0.003556366 -0.000111908 0.004046714 -0.008876084 -0.009953804 0.006344475 -0.001499841 -0.001106468 -0.005292097 0.004674483 0.009632009 -0.006328314 0.010155106 0.004615733 0.005999305 0.000659430 -0.002053641 0.000562695 -0.005577349 -0.013256995 0.001725502 -0.005163366 0.005228745 0.001031280 -0.000811650 0.004923623 0.002924820 0.004354885 -0.004707383 0.001235269 -0.007066233 -0.008017309 -0.005851527 -0.006693191 0.003089695 -0.001463910 -0.004396135 -0.001339096 -0.006489165 0.001827968 -0.000139273 0.002479879 0.005752306 0.000720540 0.006027097 -0.003774715 0.000375607 0.003637452 0.003995444 0.000802115 0.005225081 -0.001565003 -0.002052553 0.002946719 0.008245112 -0.003259806 0.002352267 0.007871741 0.004357757 -0.001061211 -0.006709122 -0.000398153 -0.010578078 -0.001971463 0.002623503 -0.003227217 -0.006140755 -0.001744330 -0.003878322 -0.002817488 0.000027314 -0.005123272 -0.004113789 -0.005981928 -0.002155196 -0.008223203 0.002616395 -0.001719418 0.002350814 0.001465428 0.049635220 0.009584852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1244.01194005311 -1244.01228211177 -0.000342058663 -1244.01228172951 0.000000382259 -1244.01264413183 -0.000362402321 -1244.01263799921 0.000006132621 -1244.01264797495 -0.000009975746 -1244.01264882511 -0.000000850152 -1244.01264887539 -0.000000050288 -1244.01264887622 -0.000000000827 -1244.01264887660 -0.000000000377 -1244.01264887655 0.000000000046 -1244.01264888 11 1.237847656831e+03 -7.440557610912e+03 2.687439378631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 402653184 MDV= 402418955 LenX= 402418955 LenY= 402304270 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 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-18.734311 -14.044985 -14.009432 -13.995972 -10.007437 -9.961933 -9.957946 -9.953051 -9.951661 -9.943351 -9.938498 -9.929541 -9.927213 -9.927198 -9.924147 -9.923094 -9.915511 -9.911622 -9.906974 -9.902452 -9.901203 -9.900989 -9.897957 -9.888557 -9.886456 -9.885729 -0.965673 -0.956154 -0.948663 -0.871311 -0.862813 -0.836425 -0.774186 -0.757578 -0.723905 -0.700613 -0.693949 -0.683274 -0.677214 -0.675268 -0.655319 -0.632619 -0.622872 -0.599514 -0.588965 -0.570972 -0.557433 -0.545923 -0.531714 -0.526718 -0.516364 -0.496276 -0.492559 -0.482792 -0.471521 -0.444853 -0.442864 -0.433404 -0.431336 -0.428211 -0.418316 -0.412916 -0.411902 -0.405587 -0.404739 -0.403763 -0.398859 -0.396612 -0.391475 -0.378970 -0.375398 -0.372255 -0.367458 -0.360975 -0.354928 -0.352180 -0.348899 -0.341704 -0.340887 -0.332726 -0.327693 -0.324217 -0.319297 -0.317189 -0.316404 -0.313428 -0.303941 -0.301128 -0.291609 -0.285003 -0.280511 -0.272490 -0.269836 -0.242380 -0.236808 -0.229093 -0.202606 -0.183299 -0.179298 -0.173557 -0.158809 -0.045482 -0.040010 -0.023389 -0.007172 0.004977 0.040642 0.049422 0.052089 0.069051 0.073257 0.079323 0.083301 0.096270 0.098428 0.099145 0.102757 0.105255 0.108462 0.112444 0.114702 0.124646 0.125698 0.132060 0.134468 0.135210 0.141021 0.145185 0.148254 0.151267 0.155268 0.159516 0.163825 0.165477 0.166841 0.168605 0.174783 0.175729 0.177795 0.179695 0.183744 0.186633 0.190583 0.193878 0.197234 0.198748 0.203460 0.206083 0.207053 0.217057 0.220783 0.230057 0.232212 0.237879 0.240851 0.244493 0.245624 0.248510 0.260308 0.261097 0.264486 0.265149 0.278660 0.284274 0.286349 0.287206 0.293404 0.295944 0.300528 0.303553 0.311700 0.315247 0.316649 0.322101 0.328082 0.332044 0.334723 0.338963 0.342616 0.344132 0.347980 0.348933 0.356012 0.357714 0.360492 0.368733 0.378104 0.380011 0.384177 0.386751 0.388935 0.397517 0.400680 0.404328 0.406601 0.407735 0.414429 0.417094 0.421374 0.424612 0.431764 0.434556 0.438072 0.440591 0.451369 0.454686 0.460056 0.464412 0.474247 0.477888 0.482411 0.492065 0.502110 0.507708 0.509929 0.512869 0.520911 0.526204 0.535533 0.565117 0.578855 0.589236 0.605571 0.609264 0.616660 0.630073 0.633665 0.636698 0.645660 0.653183 0.658548 0.662856 0.670238 0.701370 0.721677 0.730392 0.742102 0.754891 0.772046 0.784999 0.795306 0.802589 0.818457 0.821514 0.830951 0.834203 0.843798 0.846416 0.865703 0.869438 0.882085 0.885315 0.913349 0.921083 0.926484 0.939189 0.941169 0.944971 0.958054 0.962528 0.969394 0.972972 0.981750 0.995715 1.003116 1.013546 1.019650 1.030420 1.046245 1.050659 1.052563 1.053618 1.054831 1.061921 1.068437 1.084501 1.090835 1.100265 1.104091 1.116776 1.129937 1.136323 1.149492 1.156419 1.169494 1.175869 1.186612 1.207452 1.212378 1.226869 1.237923 1.259854 1.279411 1.290042 1.318789 1.327376 1.358758 1.380000 1.403263 1.421994 1.483579 1.486633 1.538443 1.571749 1.588755 1.680196 1.796713 1.811336 22.285025 22.302990 22.410404 22.488561 22.520123 22.528883 22.540162 22.557962 22.566689 22.575256 22.588631 22.600709 22.606819 22.625981 22.630622 22.657664 22.666008 22.680954 22.709949 22.725498 22.775607 22.792183 31.490986 31.544696 31.573702 41.546330 41.568397 41.568937 29.116015 29.116628 29.117553 22.044876 22.047291 22.049031 15.958956 15.956841 15.958819 15.957021 15.956975 15.958413 15.957299 15.958516 15.957085 15.957652 15.957369 15.957051 15.954686 15.954834 15.955266 15.954228 15.956184 15.954608 15.955702 15.954829 15.954744 15.953374 2.523781 2.536100 2.443356 1.697652 2.118309 1.813213 1.588751 1.563812 1.517792 1.455190 1.605253 1.589072 1.653307 1.613760 1.674728 1.675838 1.610036 1.611131 1.491213 1.537863 1.668097 1.507284 1.431084 1.543142 1.573069 1.421297 1.253578 1.287011 1.630296 1.009927 1.269492 1.472119 1.331992 1.307541 1.341383 1.330587 1.214378 1.107024 1.343484 1.152486 1.412938 1.337698 1.168915 1.227064 1.287130 1.276147 1.228783 1.324308 1.146336 1.428961 1.498870 2.001731 1.454315 1.275989 1.282029 1.152826 1.420355 1.412691 1.404546 1.231207 1.313523 1.536368 1.504323 1.541418 2.037088 1.587088 1.984840 1.887309 1.287020 1.156349 2.377452 1.691976 1.787913 1.662274 1.548776 1.809560 1.462796 1.406921 1.665173 1.982805 1.438858 1.837190 1.901615 1.269413 1.157220 1.413719 1.271514 1.242106 1.206212 1.363110 1.324646 1.228437 1.825687 1.330538 1.552089 1.277087 1.436264 1.385492 1.362393 1.308179 1.242691 1.320425 1.341089 1.384557 1.313166 1.451356 1.374327 0.964910 1.569308 1.519998 1.182006 1.457881 1.511819 1.508515 1.495440 1.487368 1.471399 1.352605 1.523449 1.666164 1.801046 1.692803 1.638309 1.593644 1.416564 1.466666 1.478512 1.160501 1.062189 1.514592 1.339467 1.578675 1.684148 1.491138 1.462270 1.458142 1.534213 1.496935 1.574204 1.739718 1.715052 1.441472 1.733559 1.654249 1.807514 1.472254 1.391565 1.567458 1.436202 1.588326 1.519628 1.333312 1.691008 1.648570 1.866799 1.977478 1.808100 1.686180 1.694287 1.620711 1.730892 2.038757 1.747069 2.022211 1.958334 1.740832 2.351665 1.780442 1.830127 1.929914 1.724186 2.086138 1.931028 1.863624 2.115560 1.951760 2.441746 2.017842 2.333207 1.861711 1.844041 1.942455 1.957968 2.319702 1.713736 2.252084 2.787446 1.836819 2.191650 2.242167 2.285802 2.259502 2.071732 2.222704 1.981482 2.060397 2.503784 2.214865 2.889238 2.422099 2.818039 2.487732 2.121533 2.310996 2.085873 2.246964 2.236519 2.086050 2.311664 2.593007 2.347908 2.279781 2.685296 2.353680 2.727007 2.569457 2.636748 3.036326 2.641611 2.641572 2.579457 2.717624 2.827214 2.756713 2.611879 2.799696 2.860122 2.842511 2.936439 2.885692 2.902119 2.847726 2.972565 2.873573 2.847920 2.756606 2.877963 3.019252 2.883151 2.869073 2.775924 2.772098 3.006738 2.544170 2.547028 2.775046 2.795461 2.770847 2.666468 2.680156 2.642957 2.676736 2.683197 2.769667 2.875102 2.758452 2.769115 2.695098 2.686062 2.886584 2.883054 2.665294 2.548663 2.631105 2.796666 2.879345 2.787121 2.805996 2.768235 2.755877 2.847045 2.764083 3.723900 2.971319 3.140653 2.998153 3.082776 4.116646 3.864770 5.012698 5.385575 5.365369 57.409334 57.409620 57.406198 57.405258 57.390933 57.405227 57.408591 57.406074 57.412090 57.408121 57.398762 57.406708 57.386066 57.391813 57.383531 57.393307 57.381939 57.389620 57.397797 57.399337 57.382707 57.382077 80.072401 80.072396 80.070211 105.846752 105.841532 105.841544 1.237847656831D+03 PT23173.100S 2017-05-25T09:18:01.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|57 H 1S|2S 1.13219 0.85949 0.93597 0.88959 0.99609 1.16656 1.31744 0.15999 0.33453 0.45152 1.13220 0.85948 0.93852 0.88014 0.98802 1.17591 1.31191 0.12691 0.36267 0.47014 1.13245 0.85924 0.97203 0.84194 1.30817 1.05587 1.04327 0.42820 0.22801 0.35695 1.15939 0.83081 0.83429 0.75730 0.91525 1.03794 1.06945 0.05772 0.18822 0.20312 1.15907 0.83115 0.80413 0.73937 0.93130 1.08543 1.09002 0.06490 0.23516 0.26224 1.15911 0.83112 0.82317 0.73710 0.99430 1.01192 1.13038 0.13728 0.21197 0.40536 1.17428 0.81413 0.73359 0.60814 0.87182 0.85661 0.92744 0.08967 0.13314 0.16939 1.17427 0.81409 0.73097 0.63291 0.88933 0.91854 0.85208 0.08588 0.15698 0.13154 1.17428 0.81413 0.73212 0.63662 0.89154 0.90243 0.85940 0.10249 0.16005 0.13916 1.17427 0.81417 0.73198 0.63143 0.86831 0.86906 0.91924 0.09550 0.14397 0.16893 1.17428 0.81417 0.73328 0.61137 0.82487 0.89695 0.93694 0.03482 0.13144 0.18961 1.17424 0.81411 0.72684 0.60432 0.85602 0.89395 0.93737 0.06837 0.13591 0.22608 1.17435 0.81399 0.76794 0.27521 0.85086 0.95146 0.79839 -0.13591 -0.21425 0.19427 1.17432 0.81415 0.74375 0.60861 0.82904 0.82660 0.96664 0.05447 0.10555 0.18911 1.17423 0.81403 0.74238 0.53706 0.90550 0.94032 0.82883 0.14209 0.21958 0.25661 1.17427 0.81408 0.74608 0.52326 0.93073 0.92433 0.80837 0.06345 0.13533 0.26822 1.17439 0.81397 0.77856 0.25554 0.90069 0.85176 0.81656 -0.13939 -0.02750 0.19300 1.17438 0.81403 0.75229 0.53763 0.92848 0.94060 0.75226 -0.00550 0.12325 0.24008 1.17424 0.81413 0.74404 0.51793 0.94071 0.90879 0.82497 0.15115 0.04224 0.29717 1.17437 0.81400 0.77607 0.25990 0.79186 0.93280 0.84934 -0.03158 -0.03418 0.10587 1.17432 0.81403 0.74876 0.55426 0.91770 0.92268 0.80360 0.07334 0.18925 0.20817 1.17428 0.81410 0.74827 0.51258 0.92186 0.90956 0.82880 0.04854 0.14018 0.24580 1.17428 0.81430 0.74869 0.67697 0.71993 0.97542 0.97151 0.06799 0.22965 0.18398 1.17430 0.81406 0.75147 0.53435 0.92850 0.90874 0.81467 0.06624 0.11794 0.22089 1.17428 0.81406 0.74359 0.54699 0.91670 0.90929 0.82736 0.15168 0.16877 0.22011 1.17429 0.81407 0.76573 0.25732 0.82743 0.93500 0.85622 -0.07933 -0.16341 0.10791 1.17449 0.81418 0.79212 0.21821 0.88460 0.85617 0.76325 0.08663 0.06337 0.14248 1.17415 0.81425 0.72730 0.71365 0.89595 0.92927 0.93532 0.17816 0.23073 0.21672 0.51897 0.29221 0.51958 0.26682 0.52034 0.26594 0.51849 0.28895 0.51832 0.26115 0.51846 0.26261 0.51932 0.27730 0.51670 0.25733 0.52088 0.29473 0.52035 0.27381 0.51290 0.25151 0.51828 0.25697 0.52256 0.27570 0.51945 0.28020 0.51473 0.22583 0.52140 0.23661 0.52186 0.25482 0.52061 0.23177 0.51567 0.22907 0.52038 0.22768 0.51674 0.26076 0.51680 0.26089 0.51704 0.23622 0.51034 0.17633 0.52052 0.25620 0.50083 0.19175 0.51040 0.25369 0.51076 0.25636 0.50778 0.22488 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 57 O O O N N N C C C C C C C C C C C C C C C C C C 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0.28427 0.28635 0.28721 0.29340 0.29594 0.30053 0.30355 0.31170 0.31525 0.31665 0.32210 0.32808 0.33204 0.33472 0.33896 0.34262 0.34413 0.34798 0.34893 0.35601 0.35771 0.36049 0.36873 0.37810 0.38001 0.38418 0.38675 0.38893 0.39752 0.40068 0.40433 0.40660 0.40774 0.41443 0.41709 0.42137 0.42461 0.43176 0.43456 0.43807 0.44059 0.45137 0.45469 0.46006 0.46441 0.47425 0.47789 0.48241 0.49207 0.50211 0.50771 0.50993 0.51287 0.52091 0.52620 0.53553 0.56512 0.57886 0.58924 0.60557 0.60926 0.61666 0.63007 0.63366 0.63670 0.64566 0.65318 0.65855 0.66286 0.67024 0.70137 0.72168 0.73039 0.74210 0.75489 0.77205 0.78500 0.79531 0.80259 0.81846 0.82151 0.83095 0.83420 0.84380 0.84642 0.86570 0.86944 0.88208 0.88532 0.91335 0.92108 0.92648 0.93919 0.94117 0.94497 0.95805 0.96253 0.96939 0.97297 0.98175 0.99572 1.00312 1.01355 1.01965 1.03042 1.04624 1.05066 1.05256 1.05362 1.05483 1.06192 1.06844 1.08450 1.09083 1.10026 1.10409 1.11678 1.12994 1.13632 1.14949 1.15642 1.16949 1.17587 1.18661 1.20745 1.21238 1.22687 1.23792 1.25985 1.27941 1.29004 1.31879 1.32738 1.35876 1.38000 1.40326 1.42199 1.48358 1.48663 1.53844 1.57175 1.58876 1.68020 1.79671 1.81134 22.28502 22.30299 22.41040 22.48856 22.52012 22.52888 22.54016 22.55796 22.56669 22.57526 22.58863 22.60071 22.60682 22.62598 22.63062 22.65766 22.66601 22.68095 22.70995 22.72550 22.77561 22.79218 31.49099 31.54470 31.57370 41.54633 41.56840 41.56894 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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0.92995 0.98312 1.16181 0.08188 0.13050 0.34822 1.15917 0.83110 0.82637 0.73931 0.96999 0.99230 1.15210 0.13161 0.17105 0.47534 1.17433 0.81416 0.73169 0.62342 0.84439 0.85218 0.93665 0.05195 0.12416 0.21073 1.17431 0.81413 0.72915 0.64585 0.89849 0.86940 0.87043 0.08377 0.11760 0.15888 1.17430 0.81416 0.73119 0.64362 0.90600 0.85141 0.88455 0.09217 0.12058 0.16315 1.17429 0.81418 0.73004 0.64749 0.83933 0.85812 0.94738 0.05942 0.13022 0.20471 1.17434 0.81421 0.73096 0.62523 0.80512 0.89245 0.92791 0.02840 0.13136 0.19810 1.17425 0.81415 0.72413 0.62590 0.84578 0.88954 0.94051 0.05778 0.13687 0.22160 1.17442 0.81408 0.76761 0.30240 0.83651 0.93630 0.79032 -0.09940 -0.22552 0.19644 1.17441 0.81414 0.74299 0.63314 0.81262 0.81396 0.95658 0.06181 0.10728 0.18509 1.17424 0.81409 0.73869 0.55927 0.89462 0.92687 0.83748 0.12981 0.18053 0.27252 1.17429 0.81415 0.74292 0.54014 0.92239 0.89925 0.82124 0.07926 0.12559 0.28323 1.17449 0.81396 0.77688 0.31965 0.87563 0.84075 0.80502 -0.11342 -0.03726 0.20089 1.17442 0.81407 0.75264 0.54430 0.91727 0.93265 0.75190 -0.02290 0.11558 0.24471 1.17428 0.81419 0.74203 0.52824 0.93153 0.88939 0.82825 0.14991 0.04097 0.29830 1.17444 0.81406 0.77529 0.29740 0.77050 0.94457 0.82151 -0.06177 -0.08193 0.18552 1.17434 0.81407 0.74828 0.56949 0.91711 0.92489 0.78523 0.04598 0.16003 0.24582 1.17431 0.81416 0.74639 0.52198 0.92206 0.90935 0.80804 0.03671 0.11871 0.27278 1.17435 0.81432 0.74797 0.68442 0.70190 0.97072 0.96186 0.06666 0.22459 0.18981 1.17436 0.81408 0.75263 0.54914 0.93662 0.92055 0.76458 0.06227 0.12053 0.22798 1.17434 0.81407 0.74368 0.56996 0.91505 0.91132 0.79958 0.14083 0.12745 0.26056 1.17436 0.81413 0.76216 0.31344 0.80547 0.94211 0.83074 -0.10324 -0.20422 0.18434 1.17457 0.81420 0.79334 0.24222 0.88336 0.84725 0.73986 0.08787 0.04642 0.15631 1.17420 0.81432 0.72656 0.71710 0.88472 0.91299 0.93805 0.17223 0.19816 0.24371 0.50925 0.30411 0.51533 0.27632 0.51705 0.27156 0.50902 0.30646 0.51731 0.27423 0.51058 0.27258 0.51057 0.27743 0.51548 0.26982 0.51067 0.31793 0.51576 0.28243 0.50967 0.25539 0.51322 0.26440 0.51411 0.28626 0.51440 0.28195 0.51346 0.24666 0.51873 0.25036 0.51705 0.26816 0.51588 0.24472 0.51149 0.23733 0.51682 0.23580 0.51186 0.26886 0.51204 0.26928 0.51351 0.24631 0.50473 0.18384 0.51583 0.26951 0.49799 0.20318 0.50376 0.23870 0.51140 0.27820 0.50376 0.23868 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 57 O O O N N N 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 H -0.262936 -0.279102 -0.260549 -0.071222 -0.179741 -0.448337 -0.363656 -0.362022 -0.381118 -0.405173 -0.328080 -0.430508 0.506838 -0.302019 -0.528113 -0.402469 0.343385 -0.224630 -0.397085 0.360397 -0.385228 -0.324484 -0.536615 -0.322741 -0.456837 0.480696 0.214581 -0.782050 0.186640 0.208345 0.211387 0.184517 0.208456 0.216840 0.211997 0.214702 0.171397 0.201808 0.234944 0.222379 0.199631 0.203643 0.239881 0.230910 0.214789 0.239400 0.251186 0.247383 0.219272 0.218681 0.240185 0.311435 0.214670 0.298832 0.257541 0.210398 0.257568 0.00000 2.19737461e-01 -1.85390236e+00 -5.23414396e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5585 -4.7121 -1.3304 4.9281 -147.1410 -159.8457 -173.7761 42.7794 8.5578 -0.8112 13.1133 0.4086 -13.5219 42.7794 8.5578 -0.8112 190.4998 2.7244 2.0146 15.1360 -333.2089 -96.3030 -18.3651 -0.6931 -2.3731 -16.8601 -34977.2661 -1307.4299 -338.4284 3415.7386 642.1928 153.9079 24.2491 20.6627 29.0467 -7533.7020 -7578.3236 -296.3446 21.8631 18.8550 -51.7056 0 -1244.0126489 6.407E-9 1.214E-5 9.7493899,0.303793,-10.0531828,31.8054467,6.3625315,-0.6030706 C01 [X(C22H29N3O3)] 0.2197375 -1.8539024 -0.5234144 @ -0.000007658 0.000000216 0.000023698 0.000002586 0.000013954 0.000007304 0.000009654 -0.000024253 -0.000024672 -0.000014838 -0.000030904 -0.000007570 -0.000017772 -0.000019187 -0.000058356 -0.000005026 0.000002478 -0.000019276 -0.000006024 0.000012350 -0.000002945 0.000009137 -0.000000034 -0.000006690 0.000008777 -0.000010010 0.000033642 -0.000010561 0.000021029 0.000009995 0.000035926 -0.000000657 -0.000000598 -0.000030007 0.000012528 0.000011034 0.000026289 0.000020721 0.000025484 -0.000000799 0.000011189 -0.000028380 -0.000015619 0.000011130 -0.000004746 -0.000006043 -0.000003993 -0.000000079 -0.000008972 -0.000021866 -0.000003904 0.000001940 -0.000005672 0.000002341 -0.000009121 0.000021064 0.000000443 0.000012110 -0.000011996 -0.000016696 -0.000009237 -0.000003638 0.000006065 0.000000009 -0.000004192 0.000021922 0.000005549 -0.000012035 -0.000005022 0.000004312 -0.000002942 -0.000000292 0.000009374 0.000005492 -0.000000624 -0.000018024 0.000004534 0.000005003 -0.000004357 0.000016328 0.000061656 0.000018918 -0.000014392 0.000008455 0.000000483 0.000005150 0.000008480 0.000004333 0.000001219 -0.000004916 0.000009610 -0.000002128 -0.000002745 -0.000003734 0.000002151 0.000007795 0.000008396 0.000001922 -0.000006842 0.000005471 -0.000003353 -0.000002205 0.000002228 0.000000877 -0.000003896 0.000004643 -0.000001847 -0.000004532 -0.000006853 0.000003073 0.000006019 0.000000462 0.000000552 -0.000004643 0.000003171 -0.000005414 -0.000004629 -0.000000504 -0.000004567 0.000004776 0.000001136 -0.000001440 0.000007440 0.000000124 0.000004021 0.000009163 -0.000005017 -0.000004884 -0.000002836 0.000001207 0.000000781 0.000000998 -0.000001980 -0.000000314 -0.000002203 -0.000007333 0.000000819 -0.000000820 0.000000758 -0.000000424 -0.000007113 0.000001415 0.000001046 -0.000007847 -0.000000974 -0.000000059 0.000001564 0.000001705 -0.000003277 -0.000002076 0.000001094 0.000005810 -0.000000835 -0.000001731 0.000001008 -0.000004740 -0.000001286 0.000000850 -0.000002102 0.000000233 -0.000003706 -0.000004732 -0.000006886 0.000003560 -0.000007457 0.000005210 0.000009130 0.000002439 0.000004092 0.000002201 -0.000008696 354.25369999999975 AuxInfo=1/0/N:28,23,18,12,16,19,24,25,21,22,11,7,8,9,10,14,15,27,26,13,20,17,6,4,5,3,2,1/E:(7,8)(9,10)(12,13)(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:57OOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s1s12;s13;s13;s2s15;s16;s17s18;s1;s20;s20;s2;s21;s22;s6s24s25;s3s6;s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000055422 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H29N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:28,23,18,12,16,19,24,25,21,22,11,7,8,9,10,14,15,27,26,13,20,17,6,4,5,3,2,1/E:(7,8)(9,10)(12,13)(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:57OOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s1s12;s13;s13;s2s15;s16;s17s18;s1;s20;s20;s2;s21;s22;s6s24s25;s3s6;s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15189.inp" -scrdir="/scratch/" chk=000055422-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 000055422 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 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 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 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| 0.000122 0.000028 0.080062 0.022921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.409989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2271.2579242413 338 788 338 103 103 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 57 57 57 1.00e+00 60 F C22H29N3O3 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 0 354.25369999999975 AuxInfo=1/0/N:28,23,18,12,16,19,24,25,21,22,11,7,8,9,10,14,15,27,26,13,20,17,6,4,5,3,2,1/E:(7,8)(9,10)(12,13)(14,15)/CRV:3.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3,21.3,22.3,26.1/rA:57OOO1NNNCCCCCCC3CC3C3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s5;s1s12;s13;s13;s2s15;s16;s17s18;s1;s20;s20;s2;s21;s22;s6s24s25;s3s6;s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s18;s19;s21;s22;s23;s23;s23;s24;s25;s6;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0405665 0.0301733 0.0294833 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= 25651 NPrTT= 129961 LenC2= 16187 LenP2D= 49349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.28D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 283 284 285 286 286 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1243.53953092633 -1243.52956949004 0.009961436290 -1243.82559906125 -0.296029571209 -1243.78145073696 0.044148324283 -1243.97991463095 -0.198463893990 -1244.00987775130 -0.029963120347 -1244.01181560698 -0.001937855684 -1244.01231479183 -0.000499184843 -1244.01234520952 -0.000030417694 -1244.01235022451 -0.000005014986 -1244.01263908760 -0.000288863089 -1244.01264302823 -0.000003940629 -1244.01264116767 0.000001860555 -1244.01264350962 -0.000002341948 -1244.01264358799 -0.000000078372 -1244.01264359003 -0.000000002044 -1244.01264359030 -0.000000000266 -1244.01264359035 -0.000000000054 -1244.01264359 18 1.237847584322e+03 -7.440557400068e+03 2.687439247914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 402653184 MDV= 402418391 LenX= 402418391 LenY= 402303706 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652272 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= 510000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 7.63D+02 1.51D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 2.49D+02 2.47D+00. 171 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 7.53D-01 5.65D-02. 171 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 3.76D-04 1.47D-03. 105 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 4.50D-08 2.70D-05. 7 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 2.40D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 1.66D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 798 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 475.869 -6.158 251.383 0.216 6.911 152.291 677.621 -21.524 523.282 -1.652 28.052 256.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8633.600S 2017-05-25T09:54:15.000+02:00 -18.78945 -18.78141 -18.73431 -14.04499 -14.00944 -13.99596 -10.00744 -9.96193 -9.95794 -9.95306 -9.95166 -9.94335 -9.93850 -9.92954 -9.92721 -9.92720 -9.92414 -9.92309 -9.91551 -9.91163 -9.90697 -9.90245 -9.90120 -9.90099 -9.89796 -9.88856 -9.88646 -9.88574 -0.96567 -0.95616 -0.94866 -0.87131 -0.86281 -0.83642 -0.77419 -0.75758 -0.72390 -0.70061 -0.69395 -0.68327 -0.67722 -0.67527 -0.65532 -0.63262 -0.62287 -0.59951 -0.58896 -0.57097 -0.55743 -0.54592 -0.53172 -0.52672 -0.51636 -0.49628 -0.49256 -0.48280 -0.47152 -0.44485 -0.44286 -0.43340 -0.43134 -0.42821 -0.41831 -0.41292 -0.41190 -0.40559 -0.40474 -0.40376 -0.39886 -0.39661 -0.39147 -0.37897 -0.37540 -0.37226 -0.36746 -0.36098 -0.35493 -0.35218 -0.34890 -0.34170 -0.34088 -0.33273 -0.32769 -0.32422 -0.31930 -0.31719 -0.31640 -0.31343 -0.30394 -0.30113 -0.29161 -0.28500 -0.28051 -0.27249 -0.26984 -0.24238 -0.23681 -0.22909 -0.20261 -0.18330 -0.17930 -0.17355 -0.15881 -0.04548 -0.04001 -0.02339 -0.00718 0.00498 0.04064 0.04942 0.05209 0.06906 0.07326 0.07932 0.08330 0.09627 0.09843 0.09914 0.10275 0.10525 0.10846 0.11244 0.11470 0.12465 0.12570 0.13206 0.13447 0.13521 0.14102 0.14518 0.14825 0.15127 0.15527 0.15952 0.16383 0.16547 0.16684 0.16861 0.17478 0.17573 0.17780 0.17969 0.18374 0.18663 0.19058 0.19388 0.19723 0.19875 0.20346 0.20608 0.20705 0.21706 0.22078 0.23006 0.23221 0.23787 0.24085 0.24449 0.24562 0.24851 0.26030 0.26109 0.26449 0.26515 0.27866 0.28427 0.28635 0.28720 0.29340 0.29590 0.30052 0.30355 0.31170 0.31524 0.31665 0.32209 0.32807 0.33205 0.33473 0.33896 0.34262 0.34413 0.34799 0.34894 0.35602 0.35771 0.36049 0.36873 0.37810 0.38001 0.38417 0.38674 0.38893 0.39752 0.40068 0.40434 0.40660 0.40770 0.41443 0.41709 0.42136 0.42460 0.43173 0.43455 0.43807 0.44058 0.45137 0.45468 0.46005 0.46440 0.47424 0.47789 0.48239 0.49206 0.50211 0.50771 0.50992 0.51287 0.52091 0.52621 0.53553 0.56511 0.57885 0.58924 0.60557 0.60927 0.61665 0.63008 0.63366 0.63670 0.64568 0.65318 0.65859 0.66286 0.67025 0.70138 0.72168 0.73039 0.74209 0.75490 0.77204 0.78500 0.79530 0.80259 0.81844 0.82151 0.83095 0.83421 0.84380 0.84641 0.86570 0.86944 0.88208 0.88531 0.91335 0.92108 0.92648 0.93918 0.94117 0.94497 0.95805 0.96253 0.96939 0.97297 0.98176 0.99572 1.00312 1.01354 1.01966 1.03042 1.04626 1.05065 1.05256 1.05359 1.05482 1.06193 1.06844 1.08450 1.09084 1.10026 1.10409 1.11677 1.12994 1.13633 1.14950 1.15641 1.16949 1.17586 1.18661 1.20745 1.21238 1.22687 1.23793 1.25985 1.27941 1.29005 1.31878 1.32736 1.35875 1.37999 1.40326 1.42200 1.48357 1.48662 1.53844 1.57176 1.58876 1.68020 1.79671 1.81134 22.28502 22.30298 22.41040 22.48857 22.52012 22.52889 22.54016 22.55796 22.56669 22.57525 22.58863 22.60071 22.60682 22.62598 22.63062 22.65766 22.66601 22.68096 22.70995 22.72549 22.77561 22.79218 31.49099 31.54470 31.57369 41.54633 41.56840 41.56893 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 57 O O O N N N 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 H -0.262951 -0.279099 -0.260552 -0.071253 -0.179911 -0.448347 -0.363605 -0.361961 -0.380989 -0.405085 -0.328021 -0.430527 0.506841 -0.301968 -0.528131 -0.402496 0.343365 -0.224684 -0.397026 0.360407 -0.385253 -0.324503 -0.536607 -0.322719 -0.456906 0.480734 0.214591 -0.782074 0.186633 0.208327 0.211364 0.184473 0.208452 0.216805 0.211986 0.214700 0.171374 0.201801 0.234939 0.222373 0.199627 0.203628 0.239928 0.230918 0.214813 0.239385 0.251194 0.247393 0.219267 0.218676 0.240189 0.311434 0.214694 0.298838 0.257545 0.210403 0.257571 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 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.262951 -0.279099 -0.260552 -0.071253 -0.179911 -0.149509 0.031355 0.033876 0.044268 0.021601 0.045153 0.026785 0.506841 0.101287 -0.288204 -0.171578 0.343365 -0.009872 -0.157641 0.360407 -0.134059 -0.077110 0.141525 -0.011285 -0.242212 0.480734 0.214591 -0.056554 0.00000 2.23479140e-01 -1.82595464e+00 -6.12204178e-01 4.75868850e+02 -6.15769121e+00 2.51382592e+02 2.15564435e-01 6.91073092e+00 1.52290687e+02 -13.0052 -0.0013 -0.0007 0.0011 2.7939 3.0496 9.5520 15.3552 17.9125 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9988 12.6048 17.7529 27.9136 43.8781 48.8208 62.9226 67.8970 72.5519 83.2598 88.7163 104.0593 110.5119 131.3303 137.3509 165.2032 189.9014 195.3474 198.8632 221.0280 226.2837 248.5613 261.3973 270.8639 294.7759 305.8986 333.8940 347.1368 373.4415 380.2077 390.4060 415.1590 444.8945 447.4002 458.3852 470.6345 494.9307 522.5288 523.9146 546.4477 556.7160 593.3013 611.5965 621.1125 628.8797 635.0130 644.6630 681.8778 694.8342 722.8253 752.7899 763.4067 777.3517 781.1705 803.6607 811.6417 829.6701 835.5873 842.4243 851.5231 854.5057 884.0446 920.3719 933.4058 939.4472 948.5570 956.8276 976.2054 977.3541 989.0773 991.0871 1002.2843 1006.2402 1024.0579 1038.8729 1050.9585 1058.4176 1069.5633 1082.0301 1087.4657 1099.2790 1112.4753 1119.0396 1122.8112 1140.0558 1151.8338 1154.7901 1172.2445 1181.8914 1182.2722 1195.0384 1202.7852 1213.5134 1215.4093 1219.1878 1250.8066 1264.8403 1269.5455 1277.2688 1286.0540 1291.5651 1298.5742 1305.7021 1307.5517 1344.1049 1345.4712 1362.1876 1364.0108 1369.8667 1376.3284 1386.6464 1388.7121 1392.3385 1400.1050 1423.2179 1433.9130 1448.9447 1452.8271 1453.7043 1459.2769 1463.0196 1464.5603 1467.4559 1470.0906 1471.0042 1476.4323 1478.4139 1489.4868 1490.3184 1497.6728 1508.4590 1575.1018 1590.6051 1621.8150 1625.7942 1629.7759 2825.5612 2846.2539 2859.6479 2912.0669 2922.3710 2939.0099 2955.8033 2994.0893 2995.3124 2997.9566 3013.0749 3030.5238 3041.8404 3052.1572 3058.9176 3080.8345 3092.5594 3095.5073 3097.6482 3110.2870 3118.6885 3128.4934 3160.6016 3166.0341 3168.1162 3169.0578 3177.6600 3196.1799 3535.1254 5.0264 4.6797 4.7675 5.0042 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