Gaussian 09 GINC-KIMIK2019 CBGUSER 000266502 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.09539999999976 0 1 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20933.inp" -scrdir="/scratch/" chk=000266502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266502 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 79 16 16 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 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 19 8 41 21 44 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 38 17 18 17 39 40 19 20 42 21 21 43 1.9039 1.4392 0.9744 1.3656 0.9962 1.5608 1.5694 1.5416 1.5316 1.5411 1.5474 1.1181 1.5459 1.5384 1.1201 1.5415 1.5129 1.1212 1.5382 1.1087 1.5287 1.111 1.1057 1.5366 1.1047 1.1013 1.1068 1.1063 1.1014 1.1081 1.5316 1.112 1.1061 1.1011 1.0947 1.0942 1.4066 1.4076 1.502 1.1129 1.1138 1.4089 1.3884 1.0922 1.4036 1.4068 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 2 2 2 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 6 6 6 16 16 34 4 4 4 36 36 37 7 7 17 13 13 13 17 17 39 15 15 16 15 15 20 1 1 17 18 18 21 3 3 19 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 44 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 17 39 40 39 40 40 16 19 19 20 42 42 17 21 21 21 43 43 19 20 20 110.5653 113.2959 102.1737 112.1071 111.5543 109.6677 110.268 110.756 115.9876 105.0103 107.7642 112.4643 107.5952 107.6699 112.3415 111.1675 107.7066 109.9292 107.6702 107.8353 111.2436 111.5585 107.3403 109.9302 108.1634 108.4716 112.8743 105.1597 107.4191 107.315 111.7167 112.2361 112.9909 108.7922 109.9977 109.9143 109.7508 105.091 106.4434 110.8755 111.2024 110.3575 111.709 106.3207 110.6593 109.9588 110.0156 110.6104 109.825 105.6565 106.7792 111.152 109.4294 111.8931 111.5967 106.0326 111.5102 109.3873 110.4205 110.1434 109.4281 105.7945 110.4633 112.2798 111.8707 107.0991 107.2205 107.6493 122.0699 117.9316 119.9976 114.583 108.5011 109.6791 110.0006 108.2884 105.3932 121.9622 118.7952 119.2232 121.5129 119.3852 119.102 121.067 118.5967 120.3328 118.4914 122.156 119.3523 124.5203 114.6182 120.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 41 41 41 44 44 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 7 7 18 18 7 7 17 17 13 13 39 39 40 40 15 15 16 16 15 15 42 42 1 1 17 17 18 18 43 43 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 34 35 16 34 35 16 34 35 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 39 40 17 39 40 17 39 40 16 19 16 19 20 42 20 42 15 19 15 19 15 19 1 21 1 21 21 43 21 43 3 20 3 20 3 19 3 19 60.4336 177.1119 -63.1578 0.0771 179.9029 -159.9197 -35.1127 79.463 -42.5805 82.2265 -163.1978 82.2899 -152.9031 -38.3274 143.9794 28.5862 -94.8383 24.9045 -90.4887 146.0868 -97.3153 147.2914 23.867 48.7857 -73.5727 171.8139 161.5471 39.1886 -75.4248 -76.5244 161.1172 46.5038 -62.7574 56.7172 177.8834 -175.5604 -56.0858 65.0805 62.8635 -177.6619 -56.4956 44.6841 -78.9801 163.0892 -76.2026 160.1332 42.2025 165.3922 41.728 -76.2026 29.3084 -90.7413 151.1896 156.3058 36.2561 -81.813 -85.333 154.6173 36.5482 -52.1765 -175.3262 65.9722 72.1757 -50.974 -169.6757 -170.6031 66.2472 -52.4544 -174.0459 63.8747 -52.16 60.9251 -61.1543 -177.189 -56.1932 -178.2726 65.6927 59.0491 -63.4424 -179.4099 -176.8734 60.6352 -55.3323 -58.6019 178.9067 62.9392 22.0879 -158.2656 -101.8065 77.84 140.1125 -40.241 -131.6261 106.0806 -10.6948 -11.2079 -133.5012 109.7234 111.897 -10.3963 -127.1717 -57.8734 64.2371 -179.5267 63.8554 -174.0341 -57.798 178.9615 -58.928 57.3082 -11.1229 110.7038 -130.6629 109.2614 -128.9119 -10.2786 -132.682 -10.8553 107.778 -39.7313 -163.0778 82.2805 81.9109 -41.4356 -156.0773 -162.1891 74.4644 -40.1773 -1.1165 -179.4992 179.2442 0.8615 -179.7505 0.2611 -0.0963 179.9152 9.9572 -171.6668 132.4955 -49.1285 -112.8088 65.5672 178.1858 -1.1249 -0.242 -179.5527 -0.4103 179.8142 179.5782 -0.1973 1.1191 -178.6965 -179.5534 0.6311 -179.6895 0.1433 0.0924 179.9252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 14706 NPrTT= 73266 LenC2= 13337 LenP2D= 43203. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.21D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00265 0.00468 0.00549 0.00686 0.00743 0.00980 0.01143 0.01238 0.01517 0.01554 0.01998 0.02002 0.02013 0.02037 0.02093 0.02104 0.02137 0.02153 0.02415 0.02603 0.03110 0.03394 0.03860 0.03931 0.04053 0.04152 0.04378 0.04570 0.04686 0.04760 0.04867 0.04931 0.04995 0.05142 0.05255 0.05317 0.05379 0.05509 0.05557 0.05590 0.05691 0.05771 0.06238 0.06521 0.06566 0.07093 0.07256 0.07408 0.07732 0.08037 0.08092 0.08279 0.08330 0.09268 0.09543 0.10303 0.11274 0.11722 0.12242 0.12509 0.13737 0.15120 0.15938 0.15979 0.15997 0.16004 0.16032 0.16085 0.16203 0.16815 0.17362 0.19455 0.19955 0.22363 0.22405 0.23098 0.23914 0.24711 0.24920 0.24976 0.25354 0.25831 0.26392 0.27149 0.27597 0.27793 0.28047 0.28379 0.28548 0.28814 0.29417 0.29951 0.30774 0.31484 0.31562 0.31743 0.31860 0.32190 0.32273 0.32571 0.32652 0.32734 0.32846 0.32981 0.33011 0.33029 0.33065 0.33232 0.33549 0.33597 0.34148 0.34278 0.34380 0.34569 0.35042 0.39218 0.39867 0.41377 0.43407 0.44875 0.45265 0.47886 0.48549 0.50868 0.52400 RFO step: Lambda=-3.43776246D-08. 1 2 0.00057719 0.00000026 0.00000222 0.00000221 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 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 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 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0.00015 0.00010 3.75373 2.77668 1.87248 2.63756 1.88009 2.96548 2.96197 2.94063 2.92369 2.93771 2.96737 2.10079 2.93700 2.92403 2.10395 2.94216 2.89213 2.09980 2.91051 2.10700 2.91838 2.09304 2.09150 2.94378 2.08948 2.08787 2.09285 2.09187 2.08457 2.08766 2.91427 2.08938 2.09223 2.08503 2.09167 2.09735 2.69628 2.68115 2.88041 2.09040 2.09831 2.67709 2.65175 2.07227 2.67606 2.67211 2.06638 1.90345 1.92201 1.75728 1.93039 1.98998 1.93474 1.91643 1.92875 2.03981 1.83008 1.87195 1.96404 1.87078 1.88022 1.95884 1.99790 1.85664 1.91263 1.87661 1.85339 1.93927 1.95989 1.88637 1.95006 1.85400 1.86848 2.00964 1.89436 1.91024 1.84926 1.87642 1.92256 1.96329 1.91506 1.91004 1.90101 1.92375 1.84706 1.86477 1.93126 1.92334 1.93154 1.95466 1.85933 1.93919 1.91542 1.90651 1.93475 1.91533 1.85043 1.83252 1.94837 1.89046 1.97388 1.94986 1.86844 1.93494 1.93150 1.91990 1.90768 1.90520 1.86308 1.96656 1.93987 1.93074 1.88016 1.86119 1.88139 2.13377 2.07013 2.07929 1.97467 1.92025 1.91120 1.91456 1.89350 1.84496 2.11691 2.05139 2.11455 2.13455 2.07348 2.07511 2.10081 2.02841 2.15388 2.08513 2.13374 2.06428 2.16971 2.05137 2.06209 1.16018 -3.05421 -0.95540 -0.00416 3.13187 -2.82661 -0.63852 1.35723 -0.78015 1.40795 -2.87949 1.40606 -2.68902 -0.69328 2.80259 0.70879 -1.34673 0.75934 -1.33446 2.89320 -1.37673 2.81265 0.75713 0.88675 -1.23234 3.03134 2.82063 0.70154 -1.31796 -1.33367 2.83043 0.81092 -1.27461 0.83764 2.92707 3.05210 -1.11884 0.97059 0.91247 3.02472 -1.16904 0.79025 -1.40409 2.83807 -1.32903 2.75981 0.71880 2.89022 0.69587 -1.34515 0.35351 -1.75042 2.48093 2.58837 0.48444 -1.56740 -1.63643 2.54282 0.49098 -0.88162 -3.08006 1.14607 1.35846 -0.83998 -2.89703 -2.91749 1.16725 -0.88980 -2.95008 1.21330 -0.84116 1.11482 -1.00498 -3.05945 -0.90720 -3.02700 1.20172 1.01640 -1.12955 3.13188 -3.06290 1.07433 -0.94742 -1.03112 3.10611 1.08436 0.31509 -2.82851 -1.87748 1.26211 2.38273 -0.76087 -2.66773 1.47054 -0.58231 -0.50016 -2.64508 1.58525 1.52432 -0.62059 -2.67344 -1.03302 1.10177 3.13987 1.09407 -3.05433 -1.01623 3.11329 -1.03510 1.00300 0.08688 2.21527 -1.95840 2.19064 -1.96416 0.14536 -2.02068 0.10771 2.21722 -0.81642 -2.96460 1.29801 1.31733 -0.83086 -2.85144 -2.93401 1.20099 -0.81958 -0.02514 -3.13944 3.11846 0.00416 -3.13667 0.01458 0.00298 -3.12895 0.27642 -2.89345 2.42775 -0.74212 -1.84797 1.26535 3.11715 -0.00952 0.00281 -3.12386 -0.00518 -3.13739 3.12675 -0.00547 0.01620 -3.11980 -3.13975 0.00744 -3.13631 0.00008 -0.00372 3.13267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.003886 0.000577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028356e-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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 19 8 41 21 44 5 8 9 14 6 10 22 7 13 23 11 15 24 12 25 11 26 27 12 28 29 30 31 32 33 16 34 35 36 37 38 17 18 17 39 40 19 20 42 21 21 43 1.9863 1.4694 0.9909 1.3958 0.9949 1.5693 1.5675 1.5561 1.5472 1.5546 1.5702 1.1117 1.5542 1.5473 1.1134 1.5569 1.5304 1.1112 1.5402 1.115 1.5444 1.1076 1.1068 1.5577 1.1057 1.1048 1.1075 1.107 1.1031 1.1048 1.5422 1.1056 1.1072 1.1033 1.1069 1.1099 1.4268 1.4188 1.5243 1.1062 1.1104 1.4167 1.4032 1.0966 1.4161 1.414 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 21 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 13 6 6 6 11 11 15 2 2 2 4 4 12 4 4 4 11 11 26 5 5 5 12 12 28 7 7 7 9 9 30 8 8 8 10 10 32 6 6 6 16 16 34 4 4 4 36 36 37 7 7 17 13 13 13 17 17 39 15 15 16 15 15 20 1 1 17 18 18 21 3 3 19 2 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 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 41 44 8 9 14 9 14 14 6 10 22 10 22 22 7 13 23 13 23 23 11 15 24 15 24 24 4 12 25 12 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 17 18 18 17 39 40 39 40 40 16 19 19 20 42 42 17 21 21 21 43 43 19 20 20 109.0601 110.123 100.6904 110.6071 114.014 110.8542 109.8016 110.5049 116.873 104.8587 107.2515 112.535 107.1862 107.7255 112.2364 114.4656 106.3752 109.5903 107.5251 106.1881 111.1147 112.2969 108.0849 111.7278 106.2225 107.0518 115.1435 108.5312 109.4496 105.9624 107.5083 110.1567 112.4864 109.728 109.4366 108.9222 110.2195 105.8295 106.8463 110.6521 110.1988 110.6679 111.9916 106.534 111.1054 109.7466 109.2361 110.8531 109.7396 106.0223 105.0046 111.6262 108.3108 113.0887 111.7234 107.0575 110.8681 110.6661 109.9996 109.3008 109.1587 106.7477 112.6773 111.1474 110.6214 107.7261 106.6381 107.7934 122.2566 118.6071 119.1362 113.1435 110.0229 109.5021 109.6984 108.4834 105.7099 121.29 117.5391 121.1516 122.2977 118.8019 118.8982 120.3714 116.2213 123.4022 119.4699 122.2584 118.2696 124.3123 117.5344 118.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 41 41 41 44 44 8 8 8 9 9 9 14 14 14 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 5 7 7 7 23 23 23 6 6 6 15 15 15 24 24 24 6 6 11 11 24 24 2 2 2 4 4 4 25 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 6 6 6 34 34 34 35 35 35 7 7 18 18 7 7 17 17 13 13 39 39 40 40 15 15 16 16 15 15 42 42 1 1 17 17 18 18 43 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 21 21 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 4 12 25 19 20 6 10 22 6 10 22 6 10 22 2 12 25 2 12 25 2 12 25 11 26 27 11 26 27 11 26 27 36 37 38 36 37 38 36 37 38 7 13 23 7 13 23 7 13 23 12 28 29 12 28 29 12 28 29 11 15 24 11 15 24 11 15 24 16 34 35 16 34 35 16 34 35 9 30 31 9 30 31 9 30 31 17 18 17 18 17 18 10 32 33 10 32 33 10 32 33 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 17 39 40 17 39 40 17 39 40 16 19 16 19 20 42 20 42 15 19 15 19 15 19 1 21 1 21 21 43 21 43 3 20 3 20 3 19 3 66.4484 -175.0141 -54.7626 -0.2546 179.4299 -161.9505 -36.5738 77.7702 -44.6907 80.686 -164.9699 80.5642 -154.0591 -39.715 160.5307 40.5689 -77.2093 43.453 -76.5087 165.7131 -78.929 161.1092 43.331 50.8118 -70.6071 173.6815 161.6247 40.2058 -75.5056 -76.4034 162.1777 46.4662 -73.0362 47.9902 167.7023 174.862 -64.1116 55.6005 52.2729 173.2993 -66.9886 45.2601 -80.4712 162.596 -76.1732 158.0954 41.1627 165.5739 39.8426 -77.0901 20.2783 -100.2677 142.1692 148.3317 27.7856 -89.7775 -93.7331 145.7208 28.1577 -50.5015 -176.4646 65.6753 77.8449 -48.1182 -165.9783 -167.1494 66.8876 -50.9726 -169.0445 69.4988 -48.2129 63.8533 -57.6034 -175.3151 -52.0045 -173.4612 68.8271 58.235 -64.7187 179.4414 -175.4867 61.5596 -54.2802 -59.0825 177.9638 62.1239 18.0697 -162.0514 -107.5598 72.3191 136.5407 -43.5804 -152.7946 84.3169 -33.3008 -28.6022 -151.4908 90.8915 87.3944 -35.4941 -153.1119 -59.1945 63.12 179.895 62.6828 -175.0026 -58.2277 178.3764 -59.3091 57.4659 4.9309 126.8721 -112.2574 125.4669 -112.5919 8.2785 -115.8233 6.1179 126.9883 -46.7727 -169.8601 74.368 75.483 -47.6044 -163.3763 -168.1005 68.8121 -46.9598 -1.4733 -179.8924 178.6484 0.2293 -179.704 0.8454 0.1788 -179.2718 15.8588 -165.7792 139.1255 -42.5125 -105.8557 72.5064 178.6023 -0.5416 0.1808 -178.9631 -0.2976 -179.7592 179.1526 -0.3091 0.9351 -178.7476 -179.8883 0.4291 -179.7046 -0.0002 -0.2215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.09539999999976 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.102306 0.000000 3.136854 10.482585 0.000000 7.732607 2.508039 8.520412 0.000000 6.974574 3.660671 7.962584 1.560832 0.000000 5.497975 4.897964 6.464205 2.630403 1.541068 0.000000 5.447001 4.928918 5.667806 3.011815 2.564318 1.545865 0.000000 9.203175 1.439200 9.922019 1.569401 2.435637 3.854087 4.279978 0.000000 7.596099 2.717357 7.840892 1.541617 2.573689 2.996089 2.525012 2.543261 0.000000 7.975586 3.517100 8.644200 2.466122 1.547416 2.567448 3.242264 2.468170 3.187003 0.000000 6.228747 4.242043 6.344568 2.560135 2.970089 2.548077 1.541482 3.901553 1.528658 3.823175 0.000000 9.322301 2.365398 9.923344 2.503186 2.470196 3.828220 4.320833 1.538174 3.283676 1.536625 4.423354 0.000000 4.663636 5.808017 6.254011 3.314868 2.540443 1.538432 2.525419 4.710621 3.802762 3.896989 3.129599 5.009085 0.000000 7.727492 3.373427 8.882129 1.531562 2.557018 3.354341 3.889912 2.544404 2.528981 3.798102 3.206602 3.783275 3.332439 0.000000 4.197169 6.400712 4.158076 4.427510 3.902915 2.529316 1.512930 5.774052 3.856638 4.613510 2.501014 5.802477 2.899252 5.053901 0.000000 3.141097 7.165228 4.962272 4.716560 3.902008 2.537776 3.005077 6.146951 4.895849 5.064527 3.829947 6.327800 1.531554 4.758802 2.543845 0.000000 2.894605 7.320151 3.718523 5.073364 4.391376 2.882418 2.554838 6.513240 4.803705 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5.719986 5.264027 6.914059 6.552038 7.302191 4.320614 5.009593 3.743044 3.819685 1.766478 0.000000 7.810267 4.288467 8.159871 3.084235 2.216493 2.652686 2.887309 3.252164 3.255938 1.105693 3.655267 2.205635 4.178284 4.549069 4.157853 5.038871 5.041062 4.882500 6.297014 6.185267 6.816898 3.047325 2.528856 2.253242 3.928615 2.762932 4.284798 0.000000 8.313719 4.504716 9.230787 3.376698 2.210047 3.100846 4.048637 3.195045 4.242111 1.104847 4.804772 2.221733 4.310626 4.568769 5.283561 5.339462 5.809231 6.269079 7.120676 7.506551 7.896386 2.346323 2.817459 3.762248 3.355555 4.020500 5.201370 1.771596 0.000000 6.067364 4.919421 6.425199 2.865770 3.343703 2.846571 2.194482 4.368218 2.197553 4.517898 1.107492 5.011574 2.917211 2.947065 2.816853 3.683455 3.466801 3.612604 4.583396 4.708190 5.131773 4.044426 3.883189 3.077696 5.004912 3.099836 2.537726 4.517804 5.415644 0.000000 6.698645 5.027381 6.246583 3.530713 3.996913 3.518956 2.187477 4.730145 2.182923 4.639093 1.106958 5.006653 4.156872 4.176544 2.751318 4.675069 3.946233 2.884943 4.884302 4.102899 4.983803 4.974676 4.325449 2.483955 5.638846 2.494039 2.508727 4.275789 5.648885 1.768797 0.000000 10.289157 2.921596 10.935610 3.419477 3.331380 4.713421 5.283373 2.200314 4.205507 2.234052 5.400311 1.103104 5.925072 4.605509 6.756912 7.198652 7.550604 7.568810 8.914769 8.934781 9.558559 3.564349 4.858746 4.896774 2.415098 3.780473 4.784693 2.928067 2.406512 6.073866 6.108426 0.000000 9.769733 2.478116 9.959760 2.965664 3.216314 4.318356 4.351486 2.159130 3.058069 2.218294 4.267868 1.104754 5.687036 4.400772 5.819207 6.851099 6.863816 6.390760 8.164713 7.781740 8.596692 3.941119 4.624318 3.803778 3.051787 2.303978 3.612430 2.361567 3.005656 5.123782 4.745584 1.775461 0.000000 5.069163 5.749039 6.508989 3.238372 2.951378 2.196408 2.763345 4.728521 3.604107 4.451377 2.869846 5.340990 1.105631 2.943185 3.157615 2.174368 2.933203 4.468422 4.165806 5.362225 5.249445 3.078319 3.076424 3.821019 4.941127 4.485367 4.205501 4.722308 4.970670 2.241279 3.800917 6.224450 5.861352 0.000000 5.260734 6.183150 7.197263 3.718534 2.779710 2.189042 3.500221 4.883192 4.565421 4.112811 4.135308 5.242642 1.107165 3.614822 3.960942 2.173669 3.492857 5.379535 4.713756 6.241171 5.973770 2.389640 2.534474 4.327563 4.827760 5.249072 5.350816 4.546991 4.229463 3.826446 5.152510 5.903744 5.994837 1.775869 0.000000 7.175546 4.195384 8.280594 2.219765 3.009621 3.299796 3.674023 3.531297 2.771877 4.444810 2.900700 4.676511 3.010938 1.103343 4.615225 4.337545 4.875645 5.706400 6.120745 6.801009 6.994479 3.139988 4.369374 4.504523 3.694123 3.842991 2.895176 4.972217 5.161372 2.277271 3.821072 5.531914 5.164891 2.183860 3.285406 0.000000 8.220985 3.724305 9.618918 2.203288 2.796877 3.719340 4.593896 2.837118 3.519455 4.035318 4.151311 4.076486 3.616377 1.106861 5.753622 5.129384 5.963199 6.957546 7.302347 8.130591 8.296298 2.407334 4.573115 5.222056 2.465222 4.357500 3.747622 4.892044 4.498736 3.847147 5.170068 4.644989 4.851431 3.213205 3.384023 1.784983 0.000000 8.911744 2.931757 9.823998 2.198876 3.561273 4.438982 4.750065 2.760316 2.861047 4.604871 3.755045 4.230400 4.560927 1.109870 5.953867 5.987951 6.454955 6.907208 7.741575 8.121316 8.508206 3.683414 5.450342 5.295084 2.847212 3.751629 2.552520 5.275900 5.368007 3.475938 4.530328 4.941252 4.655366 3.897085 4.703928 1.774945 1.791022 0.000000 2.849356 8.074454 5.124475 5.515457 4.778581 3.498634 3.956164 6.945638 5.747613 6.036678 4.647105 7.261607 2.184070 5.354734 3.383972 1.106186 2.164181 4.557416 2.758576 4.873237 4.139662 4.789009 3.726134 4.925866 7.120119 6.454864 6.442178 6.080160 6.291364 4.114653 5.304599 8.081873 7.775119 2.435998 2.570256 4.575926 5.447078 6.317720 0.000000 3.280422 7.918430 5.313213 5.410548 4.253542 2.905509 3.622057 6.642970 5.748269 5.170303 4.801997 6.598920 2.180502 5.668313 3.185511 1.110379 2.151616 4.400140 2.935786 4.841182 4.250190 4.271828 2.591851 4.310219 6.830562 6.209230 6.658946 5.110389 5.213216 4.657623 5.512784 7.313856 7.135213 3.077041 2.424102 5.173580 5.687768 6.738182 1.766847 0.000000 10.625369 0.990886 11.178344 2.806253 4.190556 5.458825 5.623465 2.022823 3.233684 4.433320 4.703192 3.308233 6.144691 2.984300 7.061045 7.593002 7.879999 7.812369 9.217765 9.161488 9.816269 4.492882 6.276636 5.714438 2.351607 3.466018 2.833136 5.077476 5.212231 4.945407 5.270351 3.760992 3.446286 5.753637 6.303593 3.922757 3.450689 2.370337 8.158364 8.198300 0.000000 5.853857 7.018959 4.559270 5.405245 5.193024 4.192507 2.707136 6.505911 4.290248 5.458499 3.122864 6.244783 4.927898 6.297825 2.171335 4.740571 3.442461 1.096591 3.869153 2.158425 3.422170 6.180860 4.429342 2.501727 7.416568 4.153216 4.906539 4.666499 6.242622 3.769648 2.543779 7.260500 5.903416 5.028472 5.987063 5.911375 7.124780 6.870696 5.498866 5.274877 7.475044 0.000000 5.061832 9.461724 2.591738 7.645286 7.288817 5.994096 4.728053 8.883259 6.625081 7.695241 5.245886 8.655714 6.274015 8.311559 3.470759 5.480963 3.957205 2.191509 3.413436 1.093486 2.158642 8.137341 6.061681 4.769862 9.716575 6.632485 7.170092 6.904482 8.335744 5.523585 4.670022 9.651888 8.384742 6.391669 7.317787 7.703002 9.071727 8.933536 5.943372 5.909096 9.845741 2.517051 0.000000 2.508514 11.363719 0.994913 9.048049 8.391193 6.851112 6.234423 10.477130 8.505349 9.156730 6.999066 10.416722 6.389954 9.319008 4.713615 4.994032 3.958556 4.403691 2.547249 3.241563 1.973214 8.867221 6.769816 6.713841 11.028759 8.840750 9.136352 8.614994 9.534352 6.820245 6.868819 11.351798 10.494682 6.603262 7.164831 8.497344 9.786022 10.123993 4.902820 5.175980 11.615740 5.360669 3.566710 0.000000 0.6395284 0.1108524 0.1025971 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= 251 251 251 251 252 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14706 NPrTT= 73266 LenC2= 13271 LenP2D= 42829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.38D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 250 250 250 250 251 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -861.957416115250 -862.049502158959 -0.092086043710 -862.372406281298 -0.322904122339 -862.384445532689 -0.012039251391 -862.400999055482 -0.016553522793 -862.401991342925 -0.000992287443 -862.402041643863 -0.000050300939 -862.402049969236 -0.000008325373 -862.402050357460 -0.000000388224 -862.402050452803 -0.000000095342 -862.402050460045 -0.000000007243 -862.402050461989 -0.000000001944 -862.402050462061 -0.000000000072 -862.402050462025 0.000000000036 -862.402050462 14 8.499022698175e+02 -5.449143741848e+03 2.013484908821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383777. IVT= 219869 IEndB= 219869 NGot= 939524096 MDV= 389726947 LenX= 389726947 LenY= 389660457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.49070572e-01 7.06398873e-01 3.47933485e-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 35 8 8 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 0.015477900 0.018321595 0.003141407 -0.013582328 -0.019724947 -0.002172304 0.031035394 0.000989902 0.001818536 -0.007164129 0.009227898 -0.003308413 -0.001177067 0.001299032 -0.005480646 -0.000750420 0.005809318 -0.002441229 -0.001793117 0.000140016 -0.005583381 0.002556646 -0.000942545 -0.003397189 -0.003400673 -0.008306548 -0.003796609 0.003070543 0.000162116 -0.006191974 -0.001097131 -0.002681182 0.003724322 -0.006235537 -0.000855688 -0.007899189 0.000545593 -0.000135289 0.003730601 0.007209851 0.001087835 0.004004087 -0.005875221 -0.004733672 -0.004799493 -0.000909730 0.014698855 0.002627098 0.001338871 0.005841118 0.001339256 -0.003078251 -0.005357810 -0.000502868 -0.012472385 -0.018198609 -0.002365859 -0.002375415 -0.000737566 0.000262265 -0.000909365 -0.004663864 -0.000615036 0.000356904 -0.003760930 0.000732709 -0.001141224 -0.000192308 0.004429919 0.002597705 0.002041390 0.006421796 0.003847499 0.006375500 -0.000833959 0.002244322 0.001056330 0.001475831 -0.000805495 0.000299331 0.001524247 0.001184629 -0.000526523 0.000660274 0.001564677 0.001897886 -0.001886542 0.000985999 0.000008615 0.000083290 0.000589993 -0.000366342 -0.000958499 -0.001303447 0.001976430 -0.000428903 -0.000254599 0.002201859 0.003449375 0.005371827 0.001690122 -0.005358407 -0.000352196 0.000294359 -0.000869602 -0.002310235 0.000556632 0.004345947 -0.003460876 0.006076613 -0.003096696 -0.004999235 -0.004254617 0.006809904 0.000822989 -0.001226539 -0.003374902 -0.000828555 -0.000551613 0.001705850 -0.001675339 -0.000056131 0.014650279 -0.002364796 -0.001723050 -0.000867272 0.003427922 -0.001642709 -0.000202835 -0.003912500 -0.001414271 -0.000505187 0.031035394 0.005746747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -862.416115127780 -862.416130397207 -0.000015269427 -862.416130021234 0.000000375972 -862.416130599836 -0.000000578601 -862.416130607867 -0.000000008031 -862.416130610949 -0.000000003083 -862.416130611384 -0.000000000434 -862.416130611419 -0.000000000035 -862.416130611 8 8.491159773612e+02 -5.405349073302e+03 1.991939536020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383777. IVT= 219869 IEndB= 219869 NGot= 939524096 MDV= 389726947 LenX= 389726947 LenY= 389660457 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795195 -18.757003 -9.977934 -9.960425 -9.943306 -9.928925 -9.913846 -9.909134 -9.908504 -9.907931 -9.906863 -9.905528 -9.902469 -9.900527 -9.896072 -9.892029 -9.891199 -9.889126 -9.887458 -9.887119 -0.976803 -0.924194 -0.804747 -0.780225 -0.759039 -0.738854 -0.711887 -0.690606 -0.682693 -0.662037 -0.648715 -0.620123 -0.596688 -0.578218 -0.556926 -0.552010 -0.537815 -0.508705 -0.501892 -0.486175 -0.466516 -0.456488 -0.448016 -0.431561 -0.425421 -0.406990 -0.398336 -0.394297 -0.386489 -0.383183 -0.375238 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-0.36260 0.09942 0.09811 -0.07471 -0.08457 0.57882 -0.08872 0.22937 -0.26407 -0.13651 0.17630 0.12608 -0.12473 0.03598 0.19615 -0.09789 -0.04486 -0.06881 0.17216 0.00816 0.04032 0.01508 -0.08439 -0.04940 0.23907 -0.07306 0.12536 0.12715 -0.07840 -0.10500 0.39133 0.01080 -0.67027 0.00707 -0.00868 0.00753 -0.04119 -0.00660 0.00591 0.00098 0.00186 0.00406 0.01016 0.01592 0.01327 0.00374 0.03204 -0.01311 0.00549 -0.00122 0.01586 -0.00973 -0.00196 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21423 0.78777 1.21513 1.09047 1.35442 0.41779 0.31833 0.55917 0.02152 0.01277 0.02404 1.13236 0.85942 0.94569 0.92394 1.24127 1.15760 1.03559 0.46621 0.42025 0.25901 1.13230 0.85943 0.94815 0.90313 1.00077 1.14897 1.30692 0.25494 0.33310 0.52200 1.17439 0.81392 0.72112 0.51123 0.85391 0.85838 0.85433 -0.05211 -0.03177 -0.02624 1.17436 0.81394 0.71606 0.65131 0.86373 0.89799 0.84210 0.03037 0.16812 0.04217 1.17431 0.81401 0.71657 0.63258 0.86642 0.85671 0.89584 0.01811 0.01260 0.08897 1.17429 0.81391 0.71513 0.68641 0.85694 0.88862 0.88383 0.00990 0.08767 0.10576 1.17450 0.81394 0.73781 0.59871 0.84232 0.82817 0.85326 0.10731 0.10828 0.09318 1.17428 0.81413 0.71945 0.66227 0.86255 0.87617 0.92302 0.08041 0.12347 0.22969 1.17430 0.81418 0.72050 0.64024 0.86801 0.90089 0.88453 0.13870 0.18279 0.16035 1.17430 0.81410 0.72054 0.65540 0.86671 0.91337 0.87418 0.09954 0.26140 0.13876 1.17428 0.81419 0.72453 0.61301 0.88232 0.92104 0.86374 0.13553 0.23827 0.13054 1.17427 0.81414 0.71901 0.65540 0.86056 0.89975 0.90561 0.07861 0.21563 0.18087 1.17425 0.81422 0.72333 0.71482 0.91806 0.90050 0.88738 0.25133 0.20987 0.17580 1.17436 0.81376 0.74707 0.46956 0.90195 0.90283 0.78626 -0.13568 -0.21438 0.21270 1.17424 0.81411 0.71987 0.67608 0.88105 0.87329 0.92645 0.13611 0.14513 0.23725 1.17438 0.81376 0.75183 0.42377 0.89299 0.91568 0.77572 -0.26663 -0.07076 0.18411 1.17437 0.81400 0.75111 0.54592 0.92353 0.93186 0.76512 0.11620 0.14237 0.25421 1.17445 0.81383 0.72698 0.80785 0.88371 0.77304 0.88634 0.18921 0.03193 0.32480 1.17433 0.81409 0.74763 0.55176 0.92342 0.91568 0.79417 0.06418 0.14499 0.24692 1.17441 0.81397 0.77155 0.29997 0.77395 0.94526 0.82360 0.00055 -0.14557 0.17519 0.51801 0.27571 0.51599 0.28252 0.51605 0.26529 0.51802 0.28033 0.51526 0.26286 0.51417 0.28270 0.51704 0.26195 0.51663 0.26875 0.51575 0.26386 0.51565 0.26271 0.51567 0.26347 0.51205 0.24693 0.51704 0.26508 0.51432 0.27840 0.51377 0.25950 0.51088 0.27638 0.51143 0.29549 0.51106 0.24355 0.51002 0.24838 0.49130 0.18011 0.51648 0.24083 0.51059 0.23263 0.47511 0.17344 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 Br O O 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 -0.015645 -0.441333 -0.409724 0.322843 -0.200156 -0.076124 -0.222456 -0.157469 -0.465422 -0.484494 -0.518306 -0.497433 -0.503853 -0.769552 0.341577 -0.583569 0.405141 -0.418694 -0.612136 -0.377159 0.367123 0.206278 0.201489 0.218669 0.201653 0.221875 0.203131 0.221010 0.214622 0.220389 0.221635 0.220859 0.241024 0.217877 0.207282 0.226732 0.212739 0.193076 0.245392 0.241602 0.328592 0.242690 0.256777 0.351450 0.00000 -6.37853396e-01 7.56737073e-01 2.27605182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6213 1.9234 0.5785 2.5812 -148.8916 -133.3466 -133.8884 -3.9169 -3.6942 0.4324 -10.1827 5.3623 4.8204 -3.9169 -3.6942 0.4324 -66.1698 -68.3212 -2.0388 -23.8856 57.8933 29.2124 -62.8945 -21.5331 -8.3594 4.2132 -9364.7780 -1499.4826 -784.8461 -252.9921 -118.0648 -311.4504 -21.4849 -26.5586 -48.9353 -1866.6830 -1580.2182 -397.9300 -16.4273 7.1442 -69.3241 0 -862.4161306 9.012E-9 1.408E-5 -7.570597,3.9867156,3.5838813,-2.9121458,-2.746577,0.3214745 C01 [X(C18H23Br1O2)] -0.6378534 0.7567371 0.2276052 @ 0.000011658 0.000018422 -0.000005101 -0.000000039 0.000014341 0.000015900 -0.000036392 0.000013477 -0.000002888 -0.000033584 -0.000001816 -0.000007307 0.000007948 0.000001360 0.000001811 -0.000017632 0.000003025 -0.000007309 -0.000012838 -0.000007526 0.000005955 0.000039358 0.000011895 0.000009526 0.000015868 0.000005202 0.000003977 0.000032391 0.000001066 -0.000004652 -0.000013407 0.000018818 -0.000012609 -0.000032168 -0.000019664 0.000020190 0.000012900 -0.000006402 -0.000010560 -0.000014464 0.000005440 -0.000008558 -0.000007993 -0.000016443 0.000007940 -0.000006861 -0.000016880 -0.000012020 0.000005471 0.000038227 -0.000009752 -0.000006664 0.000012519 0.000021788 -0.000020378 -0.000038298 -0.000007389 0.000013850 -0.000018717 0.000007798 0.000065737 0.000011288 0.000021811 0.000003259 -0.000000678 -0.000010523 0.000004941 -0.000018044 -0.000005696 -0.000006656 0.000002488 -0.000002103 -0.000003989 0.000002674 -0.000005885 -0.000003969 -0.000001586 0.000000143 -0.000007519 0.000004548 0.000007491 0.000010807 -0.000016393 -0.000002748 0.000011418 -0.000012126 -0.000012460 -0.000000379 0.000008524 0.000001149 0.000004048 -0.000000232 0.000012838 -0.000002284 -0.000023209 -0.000006706 0.000005510 -0.000002340 0.000004131 -0.000004212 0.000003751 0.000005451 -0.000000615 -0.000000051 -0.000011056 0.000005499 0.000012227 -0.000005857 -0.000000810 0.000011344 -0.000014475 -0.000001697 0.000012717 -0.000002125 0.000000012 0.000004760 -0.000008111 0.000002234 0.000004183 -0.000005948 -0.000002332 0.000007441 -0.000010061 0.000000899 -0.000009076 0.000014516 -0.000010529 -0.000005079 0.000020110 -0.000006396 -0.000015177 0.000009375 328.09539999999976 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000266502 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.09539999999976 0 1 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21709.inp" -scrdir="/scratch/" chk=000266502-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266502 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 79 16 16 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 78.9183361 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000777 0.000138 0.078522 0.023642 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.803819e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.8774158274 257 591 257 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.09539999999976 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.443524 0.000000 3.144190 10.891100 0.000000 7.933121 2.563843 8.684323 0.000000 7.118075 3.765580 8.099704 1.569261 0.000000 5.614183 5.078412 6.589850 2.661745 1.554618 0.000000 5.554408 5.213982 5.779814 3.054288 2.580933 1.554230 0.000000 9.369415 1.469365 10.081709 1.567494 2.414998 3.863276 4.324350 0.000000 7.807204 2.935097 8.003275 1.556096 2.569614 3.020448 2.557481 2.571986 0.000000 8.090792 3.707257 8.779071 2.488363 1.570224 2.598756 3.272386 2.457835 3.171403 0.000000 6.430614 4.471595 6.497243 2.577732 2.971514 2.565761 1.556942 3.932530 1.544352 3.828565 0.000000 9.437281 2.443314 9.975535 2.481354 2.511924 3.844427 4.263524 1.540200 3.127256 1.557709 4.305322 0.000000 4.750140 5.984387 6.321486 3.424616 2.608364 1.547335 2.534280 4.787923 3.911422 3.962562 3.206309 5.108141 0.000000 7.994078 3.243600 9.061986 1.547162 2.613888 3.420091 3.941088 2.548307 2.549864 3.863476 3.223828 3.836264 3.500927 0.000000 4.285121 6.706169 4.251984 4.496150 3.944505 2.561798 1.530435 5.838551 3.919340 4.657200 2.555486 5.763719 2.901059 5.138650 0.000000 3.235434 7.394345 5.047912 4.843872 3.948816 2.544134 3.035433 6.224945 5.044672 5.078156 3.979164 6.373983 1.542176 4.971562 2.572559 0.000000 2.966098 7.610593 3.788396 5.185166 4.452349 2.920336 2.590121 6.600276 4.924825 5.374169 3.581593 6.623127 2.559192 5.542149 1.426774 1.524257 0.000000 4.757615 7.415384 3.688987 5.486873 5.102565 3.855439 2.536649 6.737756 4.580086 5.580754 3.211175 6.557230 4.313669 6.222098 1.418810 3.863111 2.453556 0.000000 1.986295 8.960256 2.486361 6.569505 5.864454 4.325210 3.860861 7.995779 6.189367 6.721876 4.749493 7.986188 3.874531 6.870863 2.431395 2.562105 1.416662 2.772629 0.000000 4.235365 8.798819 2.402574 6.814716 6.377583 5.015100 3.849331 8.112647 5.930688 6.896484 4.495816 7.938270 5.207783 7.429543 2.471768 4.387833 2.863892 1.403228 2.427823 0.000000 2.904542 9.514842 1.395782 7.298896 6.716078 5.219754 4.386167 8.687639 6.644762 7.409195 5.154114 8.591353 5.042085 7.727947 2.857150 3.884814 2.494219 2.433258 1.416112 1.414004 0.000000 7.316908 4.193654 8.686571 2.175587 1.111692 2.161949 3.502040 2.757124 3.495938 2.182748 3.899320 3.019885 2.680443 2.685113 4.703743 4.091113 4.929704 5.973257 6.325052 7.168779 7.334291 0.000000 5.516215 5.787025 6.543788 3.549553 2.152292 1.113362 2.167336 4.496248 3.938099 2.648427 3.499668 4.134819 2.143454 4.416979 2.837891 2.667736 3.046667 4.045295 4.331251 5.095769 5.226807 2.566872 0.000000 6.274224 5.138021 6.161704 3.370976 2.849877 2.173139 1.111164 4.324482 2.740011 2.965642 2.150669 3.911786 3.474942 4.563901 2.138750 3.926310 3.361213 2.681825 4.498023 4.044432 4.806713 3.879548 2.413136 0.000000 9.699562 2.119722 10.716267 2.179854 2.756125 4.280963 5.042267 1.114968 3.504037 2.938421 4.743214 2.190633 4.979599 2.624576 6.509789 6.482851 7.087982 7.539822 8.501893 8.881271 9.326395 2.633350 4.855324 5.157820 0.000000 8.321577 2.887213 8.260377 2.193564 2.896414 3.409823 2.807624 2.662699 1.107580 2.917462 2.172814 2.713214 4.595404 3.489123 4.192115 5.629939 5.366003 4.650206 6.592807 6.040217 6.910777 3.923009 4.101257 2.527885 3.741741 0.000000 8.516229 2.792410 8.614909 2.189198 3.525387 4.038748 3.520211 2.938029 1.106774 4.138074 2.188940 3.782715 4.723453 2.681164 4.734054 5.862740 5.719985 5.264027 6.914059 6.552038 7.302190 4.320614 5.009592 3.743043 3.819685 1.766477 0.000000 7.810267 4.288466 8.159870 3.084235 2.216492 2.652685 2.887309 3.252165 3.255937 1.105692 3.655267 2.205634 4.178284 4.549068 4.157853 5.038871 5.041062 4.882500 6.297014 6.185267 6.816898 3.047325 2.528855 2.253243 3.928614 2.762932 4.284797 0.000000 8.313719 4.504716 9.230786 3.376698 2.210047 3.100846 4.048637 3.195045 4.242111 1.104848 4.804772 2.221733 4.310626 4.568769 5.283561 5.339463 5.809231 6.269079 7.120676 7.506551 7.896386 2.346324 2.817459 3.762248 3.355555 4.020500 5.201370 1.771596 0.000000 6.067365 4.919421 6.425200 2.865769 3.343703 2.846571 2.194482 4.368218 2.197553 4.517897 1.107492 5.011573 2.917212 2.947065 2.816853 3.683456 3.466801 3.612605 4.583397 4.708191 5.131774 4.044426 3.883189 3.077696 5.004912 3.099835 2.537725 4.517804 5.415644 0.000000 6.698645 5.027382 6.246582 3.530713 3.996913 3.518957 2.187477 4.730146 2.182923 4.639093 1.106958 5.006654 4.156873 4.176544 2.751318 4.675069 3.946233 2.884944 4.884302 4.102899 4.983802 4.974676 4.325450 2.483955 5.638847 2.494039 2.508726 4.275790 5.648886 1.768798 0.000000 10.289158 2.921595 10.935610 3.419478 3.331380 4.713421 5.283373 2.200315 4.205506 2.234053 5.400311 1.103104 5.925073 4.605509 6.756913 7.198653 7.550605 7.568811 8.914770 8.934781 9.558559 3.564350 4.858746 4.896775 2.415097 3.780473 4.784692 2.928068 2.406513 6.073866 6.108426 0.000000 9.769734 2.478116 9.959760 2.965665 3.216314 4.318356 4.351486 2.159131 3.058069 2.218295 4.267868 1.104755 5.687037 4.400771 5.819207 6.851100 6.863817 6.390760 8.164714 7.781740 8.596693 3.941119 4.624318 3.803779 3.051786 2.303979 3.612430 2.361568 3.005657 5.123782 4.745585 1.775461 0.000000 5.069163 5.749039 6.508988 3.238372 2.951378 2.196409 2.763346 4.728522 3.604107 4.451377 2.869846 5.340991 1.105631 2.943186 3.157615 2.174368 2.933202 4.468423 4.165806 5.362225 5.249445 3.078319 3.076425 3.821019 4.941127 4.485367 4.205502 4.722308 4.970670 2.241280 3.800917 6.224451 5.861353 0.000000 5.260734 6.183149 7.197263 3.718533 2.779710 2.189042 3.500221 4.883193 4.565421 4.112811 4.135308 5.242642 1.107165 3.614822 3.960941 2.173669 3.492856 5.379535 4.713756 6.241170 5.973769 2.389640 2.534474 4.327563 4.827760 5.249071 5.350816 4.546991 4.229463 3.826446 5.152511 5.903745 5.994837 1.775869 0.000000 7.175547 4.195384 8.280594 2.219765 3.009622 3.299795 3.674023 3.531298 2.771878 4.444810 2.900701 4.676512 3.010938 1.103344 4.615225 4.337545 4.875645 5.706401 6.120746 6.801010 6.994479 3.139988 4.369375 4.504523 3.694123 3.842990 2.895177 4.972217 5.161372 2.277270 3.821073 5.531914 5.164892 2.183861 3.285406 0.000000 8.220985 3.724305 9.618918 2.203288 2.796877 3.719339 4.593895 2.837118 3.519455 4.035318 4.151312 4.076487 3.616377 1.106861 5.753621 5.129384 5.963199 6.957547 7.302347 8.130591 8.296298 2.407334 4.573115 5.222056 2.465223 4.357500 3.747622 4.892044 4.498735 3.847147 5.170068 4.644989 4.851432 3.213205 3.384023 1.784983 0.000000 8.911744 2.931757 9.823997 2.198876 3.561274 4.438981 4.750065 2.760316 2.861047 4.604871 3.755045 4.230401 4.560927 1.109870 5.953867 5.987951 6.454954 6.907208 7.741575 8.121316 8.508206 3.683414 5.450342 5.295084 2.847213 3.751628 2.552520 5.275900 5.368007 3.475937 4.530327 4.941252 4.655366 3.897085 4.703928 1.774945 1.791022 0.000000 2.849356 8.074454 5.124475 5.515457 4.778581 3.498634 3.956165 6.945638 5.747613 6.036678 4.647105 7.261607 2.184070 5.354734 3.383972 1.106186 2.164181 4.557417 2.758577 4.873237 4.139662 4.789009 3.726135 4.925867 7.120119 6.454863 6.442178 6.080160 6.291365 4.114653 5.304599 8.081873 7.775120 2.435997 2.570256 4.575926 5.447077 6.317720 0.000000 3.280422 7.918430 5.313213 5.410548 4.253541 2.905509 3.622057 6.642971 5.748269 5.170303 4.801997 6.598920 2.180501 5.668313 3.185511 1.110379 2.151616 4.400140 2.935786 4.841182 4.250190 4.271828 2.591852 4.310220 6.830562 6.209230 6.658946 5.110389 5.213216 4.657624 5.512784 7.313856 7.135214 3.077041 2.424102 5.173580 5.687768 6.738182 1.766847 0.000000 10.625369 0.990886 11.178344 2.806254 4.190557 5.458825 5.623465 2.022823 3.233683 4.433320 4.703192 3.308233 6.144692 2.984300 7.061045 7.593003 7.879999 7.812370 9.217766 9.161489 9.816269 4.492882 6.276636 5.714439 2.351607 3.466018 2.833137 5.077476 5.212231 4.945407 5.270351 3.760991 3.446286 5.753638 6.303593 3.922757 3.450690 2.370337 8.158364 8.198301 0.000000 5.853858 7.018959 4.559270 5.405246 5.193024 4.192507 2.707137 6.505912 4.290249 5.458498 3.122864 6.244783 4.927899 6.297825 2.171336 4.740571 3.442462 1.096591 3.869154 2.158425 3.422170 6.180860 4.429343 2.501727 7.416568 4.153216 4.906539 4.666499 6.242622 3.769649 2.543780 7.260500 5.903417 5.028473 5.987063 5.911376 7.124781 6.870696 5.498867 5.274877 7.475045 0.000000 5.061833 9.461723 2.591738 7.645285 7.288816 5.994096 4.728053 8.883260 6.625082 7.695240 5.245886 8.655714 6.274015 8.311559 3.470760 5.480963 3.957205 2.191508 3.413436 1.093486 2.158643 8.137341 6.061681 4.769861 9.716575 6.632484 7.170091 6.904482 8.335744 5.523585 4.670022 9.651889 8.384742 6.391668 7.317786 7.703002 9.071727 8.933535 5.943373 5.909097 9.845741 2.517051 0.000000 2.508514 11.363719 0.994914 9.048049 8.391193 6.851113 6.234424 10.477131 8.505350 9.156730 6.999066 10.416722 6.389954 9.319008 4.713616 4.994032 3.958557 4.403691 2.547249 3.241564 1.973215 8.867221 6.769817 6.713841 11.028759 8.840750 9.136352 8.614994 9.534352 6.820246 6.868819 11.351799 10.494683 6.603262 7.164830 8.497344 9.786022 10.123993 4.902821 5.175980 11.615740 5.360670 3.566711 0.000000 C18H23BrO2 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 0 328.09539999999976 AuxInfo=1/0/N:14,13,16,18,10,20,12,11,9,15,7,6,17,5,21,8,19,4,1,3,2/CRV:4.3,6.3,10.3,13.3,15.3,17.3/rA:44BrOOCCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s8s10;s6;s4;s7;s13;s15s16;s15;s1s17;s18;s3s19s20;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s2;s18;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6395284 0.1108524 0.1025971 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= 14706 NPrTT= 73266 LenC2= 13271 LenP2D= 42829. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 3.38D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 250 250 250 250 250 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -861.998044642030 -862.076727948050 -0.078683306020 -862.381293293315 -0.304565345265 -862.394457391121 -0.013164097807 -862.414800412103 -0.020343020981 -862.415898206647 -0.001097794545 -862.415960041049 -0.000061834402 -862.415971055181 -0.000011014132 -862.415971630269 -0.000000575088 -862.415971749647 -0.000000119378 -862.415971758048 -0.000000008401 -862.415971758548 -0.000000000500 -862.415971758535 0.000000000013 -862.415971758588 -0.000000000053 -862.415971759 14 8.491168737880e+02 -5.405349995583e+03 1.991939734209e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384205. IVT= 220297 IEndB= 220297 NGot= 939524096 MDV= 389726519 LenX= 389726519 LenY= 389660029 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523395 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558176978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 133 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.70D+02 1.08D+01. AX will form 133 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.05D+02 3.17D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 4.19D-01 6.76D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.83D-04 1.83D-03. 71 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.44D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.08D-12 1.86D-07. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 2.26D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.535 -5.081 205.282 -1.865 0.784 143.811 431.689 -20.823 401.499 -6.258 1.590 243.270 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5274.800S Sat Mar 3 22:40:50 2018 -18.79520 -18.75700 -9.97793 -9.96043 -9.94330 -9.92892 -9.91384 -9.90914 -9.90851 -9.90792 -9.90686 -9.90552 -9.90244 -9.90051 -9.89606 -9.89202 -9.89118 -9.88912 -9.88744 -9.88712 -0.97680 -0.92420 -0.80474 -0.78021 -0.75903 -0.73885 -0.71188 -0.69060 -0.68269 -0.66204 -0.64872 -0.62012 -0.59669 -0.57822 -0.55692 -0.55201 -0.53781 -0.50870 -0.50189 -0.48618 -0.46651 -0.45649 -0.44801 -0.43155 -0.42542 -0.40699 -0.39834 -0.39429 -0.38649 -0.38319 -0.37524 -0.37245 -0.36650 -0.35933 -0.35135 -0.34188 -0.33645 -0.33249 -0.32935 -0.32612 -0.31858 -0.31339 -0.30955 -0.29841 -0.29209 -0.28716 -0.28304 -0.27948 -0.27658 -0.27106 -0.26605 -0.26233 -0.25646 -0.24918 -0.22043 -0.21215 -0.19521 -0.05887 -0.04406 -0.03050 0.01900 0.03162 0.04372 0.04639 0.06639 0.07158 0.07880 0.08383 0.08667 0.09088 0.09931 0.10761 0.11494 0.11790 0.12358 0.13232 0.13474 0.13607 0.14100 0.14512 0.15147 0.15522 0.15848 0.16231 0.16873 0.17123 0.17301 0.17508 0.18529 0.19206 0.19739 0.20245 0.20502 0.20784 0.21268 0.21657 0.22663 0.23085 0.23406 0.24078 0.24793 0.25494 0.26026 0.27206 0.27666 0.28114 0.29110 0.29327 0.29516 0.29713 0.30558 0.31628 0.32197 0.33293 0.34233 0.34703 0.35073 0.35354 0.36047 0.36166 0.37014 0.37208 0.37278 0.38884 0.38991 0.39175 0.39900 0.40263 0.40948 0.41107 0.41778 0.43033 0.43243 0.43851 0.44466 0.45309 0.45559 0.45704 0.46551 0.47496 0.48065 0.49391 0.50430 0.50766 0.51810 0.52090 0.53248 0.54407 0.54742 0.55943 0.57473 0.58477 0.59319 0.60064 0.60616 0.62624 0.63434 0.65473 0.67958 0.69522 0.70788 0.71145 0.71777 0.74438 0.76114 0.78530 0.79691 0.83146 0.83675 0.85200 0.86156 0.87280 0.88748 0.89917 0.90873 0.93147 0.94014 0.95519 0.95877 0.97252 0.98521 0.99809 1.00892 1.02202 1.03046 1.03410 1.05737 1.06903 1.07545 1.09817 1.11488 1.12077 1.12510 1.14061 1.14831 1.16955 1.17175 1.17865 1.19906 1.20727 1.22571 1.23618 1.25912 1.27499 1.27898 1.30401 1.32571 1.38137 1.41828 1.46309 1.48726 1.51420 1.53914 1.56997 1.74587 1.78530 8.30781 22.31260 22.47348 22.54787 22.57285 22.58774 22.60964 22.62399 22.63446 22.65345 22.66892 22.69299 22.70281 22.70684 22.72053 22.73389 22.73944 22.76248 22.80943 41.52767 41.54818 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 Br O O 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 -0.015679 -0.441317 -0.409721 0.323163 -0.200056 -0.075479 -0.222043 -0.157582 -0.465394 -0.484553 -0.518631 -0.497410 -0.504085 -0.769705 0.341441 -0.583549 0.405180 -0.418690 -0.611981 -0.377162 0.367066 0.206197 0.201351 0.218538 0.201604 0.221782 0.203051 0.221009 0.214616 0.220439 0.221662 0.220862 0.241007 0.217850 0.207244 0.226737 0.212737 0.193081 0.245373 0.241565 0.328583 0.242676 0.256780 0.351446 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 Br O O C C C C C C C C C C C C C C C C C C -0.015679 -0.112735 -0.058275 0.323163 0.006140 0.125872 -0.003505 0.044021 -0.040562 -0.048928 -0.076530 -0.035541 -0.078992 -0.137151 0.341441 -0.096611 0.405180 -0.176014 -0.611981 -0.120381 0.367066 0.00000 -5.35233679e-01 -8.48786433e-01 -1.57311125e-01 2.80535004e+02 -5.08113035e+00 2.05282054e+02 -1.86520411e+00 7.84085456e-01 1.43811370e+02 -21.4060 -14.2294 -9.0493 -0.0004 0.0005 0.0006 31.1526 40.5336 64.1934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1091 39.6008 64.1429 101.8638 113.8191 123.9346 153.2432 167.3234 175.0543 202.4461 222.4128 235.1850 240.6866 245.0619 260.3139 275.7988 281.9927 309.7807 349.5125 360.4321 383.4361 412.8911 416.5529 442.1429 457.1649 486.2752 494.8279 507.1143 534.1552 553.6967 568.4666 596.3511 606.3048 637.5222 652.0532 683.7126 712.6774 744.7071 788.9787 797.9709 820.6917 825.1151 848.2013 864.8043 896.0780 912.1337 933.5836 946.7469 948.9178 967.2794 979.2159 990.1043 1005.2031 1016.6453 1029.7262 1047.2753 1053.0209 1058.5494 1066.1891 1088.5023 1111.2068 1124.8663 1132.5778 1145.4472 1155.5424 1173.6164 1187.3847 1192.4428 1198.4396 1218.4492 1225.5148 1227.7089 1234.5343 1248.3290 1264.3234 1268.8910 1279.4524 1290.2566 1299.5483 1302.8197 1311.8715 1319.9335 1324.9741 1329.2700 1332.6168 1342.0726 1362.6455 1370.3813 1375.2494 1376.6092 1386.5835 1408.5281 1447.6733 1454.1907 1461.6542 1465.3508 1472.1741 1473.7473 1480.2311 1485.0189 1488.8324 1574.6837 1606.7497 2919.3647 2933.1646 2945.6522 2951.6497 2954.2921 2961.1665 2981.3953 2986.8609 2991.6202 2999.6798 3019.1579 3026.1738 3031.2403 3038.8231 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