Gaussian 09 GINC-KIMIK2034 CBGUSER 000275191 EM64L-G09RevD.01 26-Apr-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 408.1402999999997 0 1 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1831.inp" -scrdir="/scratch/" chk=000275191.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 000275191 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 27 27 27 20 25 47 26 48 8 14 16 9 18 20 8 9 10 15 11 28 13 29 14 30 31 12 32 33 13 17 34 19 35 36 18 21 17 37 38 24 23 22 39 22 25 40 41 42 26 43 27 44 26 45 46 1.9827 1.2122 1.3851 0.9853 1.3656 1.0016 1.5034 1.506 1.5017 1.5128 1.4264 1.4184 1.562 1.5727 1.5555 1.5092 1.5235 1.123 1.5166 1.1245 1.5437 1.1038 1.1021 1.5352 1.1079 1.1083 1.5069 1.5114 1.1248 1.3428 1.1043 1.1109 1.4217 1.3899 1.5082 1.1187 1.1179 1.345 1.3943 1.4987 1.0883 1.5194 1.3981 1.0864 1.1132 1.1129 1.4003 1.0948 1.4793 1.0937 1.4197 1.1053 1.1069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 26 8 8 14 9 9 18 8 8 8 9 9 10 5 5 5 7 7 11 6 6 6 7 7 13 7 7 7 14 14 30 8 8 8 12 12 32 11 11 11 13 13 17 9 9 12 5 5 5 10 10 35 7 7 18 5 5 5 17 17 37 12 12 16 6 6 15 13 13 22 2 2 6 15 15 25 19 19 19 20 20 41 18 18 26 17 17 27 3 3 21 4 4 23 1 1 1 24 24 45 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 47 48 14 16 16 18 20 20 9 10 15 10 15 15 7 11 28 11 28 28 7 13 29 13 29 29 14 30 31 30 31 31 12 32 33 32 33 33 13 17 34 17 34 34 12 19 19 10 35 36 35 36 36 18 21 21 17 37 38 37 38 38 16 24 24 15 23 23 22 39 39 6 22 22 25 40 40 20 41 42 41 42 42 26 43 43 27 44 44 21 26 26 23 25 25 24 45 46 45 46 46 111.2936 110.8789 103.1296 115.6405 109.9907 109.5316 120.8879 125.5584 113.6475 103.2362 114.6271 110.7594 103.6861 111.0918 106.1944 113.0115 105.6185 113.9705 108.7754 108.8732 105.0645 108.5449 107.3993 118.8619 109.1008 107.3698 106.0744 110.9902 111.7012 111.1557 111.6959 105.3325 109.4194 110.0535 110.0532 110.5318 110.2123 106.5379 109.544 109.1882 108.2466 111.7136 108.793 109.2882 119.7435 117.8408 122.3896 107.6437 112.2444 106.8367 112.4837 111.1658 106.3588 110.8233 128.9028 120.2366 116.9446 104.207 112.2389 109.9912 106.6432 106.3601 117.4505 123.0846 119.4504 110.0698 127.3296 122.6006 120.7371 123.3709 115.8833 121.3913 124.3889 114.208 117.7664 121.1877 121.0458 111.2325 110.615 111.3407 109.9974 108.4462 105.0102 116.8206 122.0029 121.1764 125.1879 120.6433 114.1569 124.3038 113.9559 121.74 117.2857 121.8798 120.8345 109.7779 105.8992 106.1153 112.4318 113.6533 108.4918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 47 47 48 48 14 14 14 16 16 16 8 8 8 16 16 16 8 8 8 14 14 14 18 18 18 20 20 20 9 9 20 20 9 9 18 18 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 10 10 5 5 5 7 7 7 28 28 28 6 6 7 7 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 11 11 17 17 34 34 11 11 13 13 34 34 9 9 12 12 7 7 21 21 7 7 18 18 5 5 37 37 38 38 12 12 16 16 6 6 15 15 13 13 13 39 39 39 2 2 2 6 6 6 15 15 40 40 18 18 43 43 17 17 17 44 44 44 3 3 21 21 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 18 18 18 18 20 20 20 20 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 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 17 17 17 17 17 17 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 26 26 26 26 21 26 23 25 7 11 28 7 11 28 10 35 36 10 35 36 17 37 38 17 37 38 7 13 29 7 13 29 15 23 15 23 2 22 2 22 5 11 28 5 11 28 5 11 28 6 13 29 6 13 29 6 13 29 14 30 31 14 30 31 14 30 31 18 21 18 21 18 21 12 32 33 12 32 33 12 32 33 12 19 12 19 12 19 5 35 36 5 35 36 5 35 36 13 17 34 13 17 34 13 17 34 9 19 9 19 9 19 16 24 16 24 16 24 22 39 22 39 6 23 6 23 25 40 25 40 12 24 12 24 12 24 27 44 27 44 26 43 26 43 20 41 42 20 41 42 19 41 42 19 41 42 3 26 3 26 4 25 4 25 1 45 46 1 45 46 4 23 4 23 -0.1844 179.9764 179.9476 0.0516 37.8863 163.5461 -77.5302 -82.2028 43.4571 162.3807 -30.8823 -155.1909 88.597 93.0132 -31.2954 -147.5075 -28.7672 -150.388 94.9398 -145.0456 93.3336 -21.3386 -8.1838 119.9537 -124.2539 -166.8095 -38.6721 77.1203 4.0734 -175.9652 161.4631 -18.5755 179.7626 -1.4388 24.7374 -156.4639 89.8746 -35.1981 -156.8695 -30.1579 -155.2305 83.0981 -151.1219 83.8055 -37.8659 133.9661 12.3363 -111.141 -110.3575 128.0126 4.5353 8.8781 -112.7517 123.7709 10.6363 -110.2166 132.557 -111.3572 127.7898 10.5635 133.9721 13.1192 -104.1072 -131.4074 50.8432 -6.9516 175.2989 112.0558 -65.6936 -59.6832 178.6773 61.5596 61.6786 -59.9608 -177.0786 -176.7041 61.6564 -55.4613 -136.3378 41.8483 -16.4753 161.7108 107.8507 -73.9632 12.2336 136.3974 -104.451 132.9796 -102.8566 16.295 -109.6905 14.4734 133.625 -62.7009 59.9294 178.8109 58.6499 -178.7198 -59.8383 176.1526 -61.2171 57.6644 41.0251 -137.0754 -80.0904 101.8091 159.1737 -18.9269 -47.0244 134.3738 74.2975 -104.3042 -165.2556 16.1426 -4.6522 176.4604 173.4827 -5.4047 2.0836 -177.88 -179.9435 0.093 177.7414 -2.1411 0.1763 -179.7062 31.7055 -149.6399 150.2529 -31.0925 -94.8121 83.8425 0.842 179.5042 -177.7331 0.9292 179.9056 0.0221 -0.1374 179.9791 -37.7001 84.8566 -158.7808 141.2671 -96.1761 20.1865 -141.8824 95.2054 -19.1201 39.3604 -83.5519 162.1226 179.7724 -0.4003 -0.3449 179.4824 -179.982 -0.0848 -0.0975 179.7997 95.57 -146.8237 -23.0842 -83.1686 34.4377 158.1772 0.0992 -179.7932 -179.7447 0.3629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 20706 NPrTT= 105268 LenC2= 18357 LenP2D= 58223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 2.23D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00229 0.00549 0.00775 0.00902 0.00987 0.01150 0.01252 0.01269 0.01345 0.01376 0.01532 0.01635 0.01755 0.01783 0.01806 0.01890 0.01949 0.01996 0.02017 0.02127 0.02147 0.02151 0.02167 0.02305 0.02831 0.02939 0.03225 0.03252 0.03773 0.03916 0.04166 0.04384 0.04574 0.04685 0.04876 0.05039 0.05114 0.05416 0.05519 0.05716 0.05808 0.06067 0.06224 0.06344 0.06694 0.06842 0.06866 0.07120 0.07472 0.07716 0.07919 0.08292 0.08391 0.08549 0.08933 0.09741 0.09761 0.09925 0.10339 0.10994 0.11213 0.13435 0.13980 0.14872 0.15897 0.15973 0.15998 0.16001 0.16003 0.16006 0.16071 0.16118 0.16541 0.18341 0.20484 0.20778 0.21170 0.22120 0.22163 0.22966 0.23428 0.24004 0.24359 0.24698 0.24959 0.25013 0.25059 0.25222 0.26032 0.26663 0.27206 0.27599 0.27776 0.28210 0.28714 0.29693 0.29806 0.30494 0.30676 0.30819 0.30985 0.31095 0.31198 0.31323 0.31611 0.31693 0.31892 0.32264 0.32268 0.32419 0.32517 0.32775 0.32836 0.33096 0.33158 0.33217 0.33273 0.33456 0.34272 0.34423 0.35021 0.35227 0.35830 0.37032 0.39589 0.40163 0.41839 0.42373 0.45259 0.46432 0.47312 0.47661 0.48106 0.50385 0.51419 0.54232 0.58417 0.92170 RFO step: Lambda=-4.99305434D-07. 1 2 3 0.00145939 0.00000160 0.00000000 0.00000464 0.00000452 0.00000452 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 3.95397 2.39528 2.68060 1.86362 2.64035 1.87780 2.82204 2.82033 2.83453 2.84696 2.68509 2.62517 2.99820 2.98736 2.98287 2.87928 2.89192 2.09445 2.90686 2.09976 2.97282 2.08478 2.08746 2.93603 2.08998 2.08809 2.88878 2.88224 2.08469 2.56637 2.08490 2.08966 2.67599 2.66316 2.86488 2.08656 2.11938 2.58354 2.66687 2.87447 2.07099 2.90955 2.66275 2.07447 2.10255 2.07959 2.66239 2.06076 2.80485 2.07635 2.69066 2.07601 2.07490 1.95663 1.89777 1.78687 1.99390 1.93359 1.92802 2.10877 2.23134 1.96367 1.77633 2.00063 1.97114 1.79082 1.96924 1.85022 1.97146 1.85820 2.00273 1.86725 1.90578 1.83876 1.88623 1.87505 2.08112 1.89770 1.87598 1.83914 1.93384 1.93611 1.94067 1.94984 1.86570 1.90323 1.91324 1.91113 1.92649 1.92169 1.88799 1.89551 1.87940 1.91573 1.96365 1.88102 1.92821 2.11181 2.00918 2.16069 1.85472 1.93068 1.89309 1.97476 1.92529 1.88415 1.94796 2.24551 2.08908 1.97342 1.88682 1.94039 1.92768 1.87188 1.86071 1.98812 2.18857 2.10640 1.91226 2.23135 2.13941 2.08597 2.12092 2.07560 2.15944 2.15380 1.96941 2.06861 2.11153 2.10300 1.93087 1.92854 1.96239 1.89602 1.87580 1.86755 2.04624 2.12526 2.11166 2.20654 2.06157 2.01499 2.18636 1.98179 2.11503 2.08479 2.09043 2.10797 1.94338 1.77447 1.79456 1.97720 2.01454 1.93587 -0.00366 -3.14033 3.13967 -0.00457 0.75623 2.96370 -1.22797 -1.33506 0.87240 2.96392 -0.66951 -2.81941 1.40043 1.46338 -0.68653 -2.74987 -0.77789 -2.91765 1.32886 -2.78482 1.35862 -0.67806 -0.07952 2.16312 -2.10063 -3.04951 -0.80687 1.21257 0.01620 -3.10581 2.97101 -0.15100 -3.13301 0.04283 0.21259 -2.89475 1.57933 -0.60906 -2.72590 -0.53520 -2.72359 1.44275 -2.66644 1.42836 -0.68848 2.26454 0.14409 -2.01315 -2.01962 2.14312 -0.01412 0.10548 -2.01497 2.11098 0.11742 -1.98336 2.23045 -1.99191 2.19050 0.12112 2.27013 0.16935 -1.90002 -2.23712 0.94347 -0.10290 3.07768 2.02349 -1.07911 -1.00866 -3.11953 1.09504 1.11494 -0.99593 -3.06455 -3.07262 1.09969 -0.96893 -2.29033 0.79463 -0.19380 2.89117 1.97402 -1.22420 0.33301 2.45500 -1.71559 2.42929 -1.73191 0.38069 -1.77103 0.35095 2.46355 -1.08697 1.04394 -3.13939 1.01578 -3.13650 -1.03664 3.09902 -1.05326 1.04660 0.65383 -2.42606 -1.42493 1.77837 2.72822 -0.35166 -0.99578 2.15978 1.09236 -2.03527 -3.08774 0.06781 -0.05130 3.13079 3.03188 -0.06922 0.05881 -3.10114 -3.11783 0.00541 3.10248 -0.02959 0.00262 -3.12945 0.86400 -2.29083 2.98083 -0.17400 -1.28126 1.84710 0.00705 3.13416 -3.11970 0.00741 3.11011 -0.02450 -0.00958 3.13900 -0.73504 1.36542 -2.83246 2.36711 -1.81562 0.26969 -2.38727 1.77615 -0.23879 0.72021 -1.39956 2.86868 3.14072 -0.00615 -0.01034 3.12598 -3.13836 0.00591 -0.00370 3.14057 1.70592 -2.58990 -0.33118 -1.42152 0.56584 2.82456 -0.00019 3.13871 -3.13709 0.00181 -0.00014 0.00023 0.00006 0.00001 0.00013 0.00003 -0.00002 0.00000 -0.00001 -0.00005 0.00000 -0.00010 0.00006 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00003 -0.00002 -0.00005 -0.00008 -0.00002 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00008 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00004 0.00001 0.00001 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0.00005 -0.00006 -0.00002 -0.00005 0.00021 -0.00007 -0.00023 -0.00004 0.00000 -0.00010 -0.00002 0.00010 -0.00007 0.00001 0.00001 -0.00004 -0.00015 0.00002 0.00018 0.00005 0.00002 0.00000 0.00007 -0.00024 -0.00020 -0.00008 0.00000 -0.00025 0.00004 0.00013 -0.00018 0.00013 0.00003 -0.00029 -0.00002 -0.00001 0.00015 0.00026 0.00010 -0.00005 0.00020 -0.00039 -0.00017 0.00001 0.00006 0.00009 -0.00010 -0.00016 0.00012 0.00008 0.00004 -0.00034 0.00062 -0.00030 -0.00010 -0.00014 0.00026 -0.00020 -0.00008 -0.00002 0.00018 0.00003 0.00005 -0.00010 0.00017 0.00004 -0.00019 -0.00011 0.00009 0.00002 0.00012 0.00003 -0.00039 0.00016 0.00019 -0.00012 -0.00006 -0.00008 0.00014 0.00041 -0.00015 -0.00028 -0.00005 -0.00015 0.00021 0.00107 -0.00061 -0.00045 0.00002 0.00007 -0.00009 0.00010 -0.00018 0.00009 -0.00009 -0.00002 0.00008 -0.00011 0.00010 0.00001 0.00001 -0.00010 0.00015 -0.00023 0.00001 0.00016 -0.00002 0.00022 -0.00020 -0.00010 -0.00003 0.00014 0.00008 -0.00008 0.00000 0.00000 -0.00007 0.00007 0.00045 0.00039 0.00026 -0.00040 -0.00046 -0.00004 -0.00004 -0.00030 0.00030 0.00017 -0.00071 -0.00018 -0.00036 -0.00035 0.00017 -0.00001 -0.00018 -0.00047 -0.00010 -0.00035 -0.00063 -0.00026 0.00197 0.00187 0.00186 0.00224 0.00214 0.00213 -0.00011 -0.00018 0.00003 0.00001 -0.00007 0.00015 0.00013 0.00004 0.00005 -0.00005 -0.00070 0.00061 -0.00060 0.00072 0.00122 0.00074 0.00111 0.00115 0.00068 0.00105 0.00110 0.00062 0.00099 -0.00024 -0.00027 -0.00021 -0.00013 -0.00015 -0.00010 0.00004 0.00001 0.00007 -0.00125 -0.00207 -0.00175 -0.00142 -0.00224 -0.00192 -0.00150 -0.00231 -0.00200 0.00004 0.00008 0.00004 0.00008 0.00009 0.00013 -0.00120 -0.00118 -0.00143 -0.00060 -0.00058 -0.00083 -0.00109 -0.00107 -0.00132 -0.00063 -0.00065 -0.00064 -0.00065 -0.00083 -0.00084 0.00094 0.00115 0.00124 0.00137 0.00158 0.00167 0.00147 0.00168 0.00177 -0.00037 -0.00012 -0.00038 -0.00018 0.00007 -0.00019 -0.00002 0.00023 -0.00003 0.00100 0.00101 0.00082 0.00083 0.00092 0.00093 0.00182 0.00111 0.00199 0.00128 0.00202 0.00132 0.00067 0.00036 0.00065 0.00034 -0.00011 -0.00002 -0.00015 -0.00006 0.00015 0.00006 0.00020 0.00010 -0.00272 -0.00205 -0.00266 -0.00199 -0.00252 -0.00186 -0.00028 0.00048 -0.00104 -0.00028 0.00002 -0.00005 -0.00009 -0.00016 -0.00007 -0.00042 -0.00019 0.00022 -0.00013 0.00011 0.00072 0.00099 0.00091 -0.00060 -0.00032 -0.00040 -0.00047 -0.00019 -0.00038 -0.00009 -0.00003 0.00010 0.00004 0.00017 -0.00148 -0.00095 -0.00184 -0.00222 -0.00169 -0.00257 0.00042 0.00029 0.00017 0.00004 3.95267 2.39547 2.68075 1.86364 2.64059 1.87782 2.82198 2.82049 2.83480 2.84688 2.68508 2.62503 2.99856 2.98732 2.98279 2.87947 2.89178 2.09442 2.90678 2.09974 2.97247 2.08479 2.08751 2.93605 2.08994 2.08810 2.88878 2.88217 2.08471 2.56643 2.08495 2.08960 2.67596 2.66311 2.86509 2.08649 2.11914 2.58350 2.66687 2.87437 2.07097 2.90965 2.66269 2.07448 2.10256 2.07955 2.66224 2.06077 2.80503 2.07640 2.69068 2.07601 2.07497 1.95640 1.89757 1.78679 1.99391 1.93334 1.92805 2.10890 2.23116 1.96380 1.77636 2.00035 1.97112 1.79081 1.96939 1.85049 1.97157 1.85816 2.00293 1.86686 1.90561 1.83877 1.88629 1.87513 2.08102 1.89754 1.87610 1.83921 1.93388 1.93577 1.94130 1.94954 1.86561 1.90309 1.91350 1.91093 1.92641 1.92168 1.88817 1.89554 1.87945 1.91563 1.96382 1.88107 1.92802 2.11171 2.00927 2.16071 1.85483 1.93071 1.89270 1.97492 1.92548 1.88403 1.94790 2.24543 2.08922 1.97383 1.88667 1.94011 1.92762 1.87173 1.86091 1.98920 2.18796 2.10595 1.91228 2.23142 2.13932 2.08607 2.12074 2.07569 2.15935 2.15377 1.96948 2.06850 2.11164 2.10301 1.93088 1.92844 1.96254 1.89579 1.87581 1.86771 2.04622 2.12548 2.11146 2.20644 2.06154 2.01513 2.18644 1.98171 2.11503 2.08479 2.09035 2.10804 1.94382 1.77486 1.79482 1.97680 2.01408 1.93583 -0.00369 -3.14063 3.13997 -0.00441 0.75553 2.96351 -1.22833 -1.33542 0.87257 2.96391 -0.66969 -2.81988 1.40033 1.46303 -0.68716 -2.75014 -0.77593 -2.91578 1.33072 -2.78258 1.36075 -0.67594 -0.07963 2.16293 -2.10059 -3.04951 -0.80694 1.21271 0.01633 -3.10577 2.97106 -0.15105 -3.13371 0.04344 0.21200 -2.89404 1.58055 -0.60832 -2.72479 -0.53405 -2.72291 1.44380 -2.66534 1.42898 -0.68749 2.26430 0.14382 -2.01336 -2.01974 2.14297 -0.01422 0.10552 -2.01495 2.11105 0.11617 -1.98542 2.22870 -1.99333 2.18826 0.11920 2.26863 0.16704 -1.90203 -2.23708 0.94355 -0.10286 3.07777 2.02358 -1.07898 -1.00986 -3.12071 1.09361 1.11434 -0.99651 -3.06538 -3.07371 1.09863 -0.97025 -2.29097 0.79399 -0.19443 2.89052 1.97319 -1.22504 0.33395 2.45615 -1.71435 2.43066 -1.73033 0.38236 -1.76956 0.35263 2.46532 -1.08734 1.04382 -3.13977 1.01560 -3.13643 -1.03683 3.09899 -1.05303 1.04656 0.65483 -2.42504 -1.42411 1.77919 2.72915 -0.35073 -0.99396 2.16089 1.09435 -2.03398 -3.08572 0.06913 -0.05063 3.13115 3.03253 -0.06888 0.05870 -3.10115 -3.11798 0.00535 3.10263 -0.02954 0.00282 -3.12935 0.86128 -2.29288 2.97817 -0.17599 -1.28378 1.84524 0.00678 3.13464 -3.12073 0.00713 3.11013 -0.02454 -0.00967 3.13884 -0.73512 1.36499 -2.83265 2.36734 -1.81574 0.26980 -2.38655 1.77714 -0.23788 0.71961 -1.39988 2.86828 3.14025 -0.00634 -0.01072 3.12588 -3.13839 0.00601 -0.00366 3.14074 1.70444 -2.59085 -0.33301 -1.42374 0.56415 2.82199 0.00023 3.13900 -3.13692 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000026 0.008973 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029176e-06 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 18 19 19 20 21 21 22 22 23 23 24 24 25 27 27 27 20 25 47 26 48 8 14 16 9 18 20 8 9 10 15 11 28 13 29 14 30 31 12 32 33 13 17 34 19 35 36 18 21 17 37 38 24 23 22 39 22 25 40 41 42 26 43 27 44 26 45 46 2.0924 1.2675 1.4185 0.9862 1.3972 0.9937 1.4934 1.4925 1.5 1.5065 1.4209 1.3892 1.5866 1.5808 1.5785 1.5236 1.5303 1.1083 1.5382 1.1111 1.5731 1.1032 1.1046 1.5537 1.106 1.105 1.5287 1.5252 1.1032 1.3581 1.1033 1.1058 1.4161 1.4093 1.516 1.1042 1.1215 1.3672 1.4112 1.5211 1.0959 1.5397 1.4091 1.0978 1.1126 1.1005 1.4089 1.0905 1.4843 1.0988 1.4238 1.0986 1.098 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 25 26 8 8 14 9 9 18 8 8 8 9 9 10 5 5 5 7 7 11 6 6 6 7 7 13 7 7 7 14 14 30 8 8 8 12 12 32 11 11 11 13 13 17 9 9 12 5 5 5 10 10 35 7 7 18 5 5 5 17 17 37 12 12 16 6 6 15 13 13 22 2 2 6 15 15 25 19 19 19 20 20 41 18 18 26 17 17 27 3 3 21 4 4 23 1 1 1 24 24 45 3 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 47 48 14 16 16 18 20 20 9 10 15 10 15 15 7 11 28 11 28 28 7 13 29 13 29 29 14 30 31 30 31 31 12 32 33 32 33 33 13 17 34 17 34 34 12 19 19 10 35 36 35 36 36 18 21 21 17 37 38 37 38 38 16 24 24 15 23 23 22 39 39 6 22 22 25 40 40 20 41 42 41 42 42 26 43 43 27 44 44 21 26 26 23 25 25 24 45 46 45 46 46 112.1069 108.7342 102.3799 114.2422 110.7865 110.4671 120.8238 127.8466 112.51 101.7761 114.6279 112.9377 102.6063 112.8293 106.01 112.9566 106.4673 114.748 106.9853 109.1931 105.3531 108.0732 107.4323 119.2396 108.7304 107.4856 105.3747 110.801 110.9311 111.1923 111.7176 106.8968 109.0473 109.6204 109.4996 110.3799 110.105 108.174 108.6048 107.6818 109.7632 112.5088 107.7747 110.4786 120.998 115.1177 123.7985 106.2674 110.6196 108.466 113.1454 110.3112 107.9537 111.6098 128.6585 119.6952 113.0684 108.1067 111.1764 110.4477 107.251 106.6106 113.9112 125.396 120.688 109.5646 127.8467 122.579 119.5172 121.5198 118.9232 123.727 123.4035 112.8386 118.5225 120.982 120.4933 110.6309 110.4974 112.4366 108.6342 107.4757 107.0025 117.2412 121.7683 120.9893 126.4256 118.1191 115.4506 125.2692 113.5482 121.182 119.4496 119.7726 120.7777 111.3472 101.6697 102.8208 113.2851 115.4247 110.9174 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 47 47 48 48 14 14 14 16 16 16 8 8 8 16 16 16 8 8 8 14 14 14 18 18 18 20 20 20 9 9 20 20 9 9 18 18 9 9 9 10 10 10 15 15 15 8 8 8 10 10 10 15 15 15 8 8 8 9 9 9 15 15 15 8 8 9 9 10 10 5 5 5 7 7 7 28 28 28 6 6 7 7 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 11 11 17 17 34 34 11 11 13 13 34 34 9 9 12 12 7 7 21 21 7 7 18 18 5 5 37 37 38 38 12 12 16 16 6 6 15 15 13 13 13 39 39 39 2 2 2 6 6 6 15 15 40 40 18 18 43 43 17 17 17 44 44 44 3 3 21 3 3 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 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 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 26 26 8 8 8 8 8 8 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 18 18 18 18 20 20 20 20 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 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 18 18 18 18 21 21 21 21 17 17 17 17 17 17 24 24 24 24 23 23 23 23 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 26 26 26 21 26 23 25 7 11 28 7 11 28 10 35 36 10 35 36 17 37 38 17 37 38 7 13 29 7 13 29 15 23 15 23 2 22 2 22 5 11 28 5 11 28 5 11 28 6 13 29 6 13 29 6 13 29 14 30 31 14 30 31 14 30 31 18 21 18 21 18 21 12 32 33 12 32 33 12 32 33 12 19 12 19 12 19 5 35 36 5 35 36 5 35 36 13 17 34 13 17 34 13 17 34 9 19 9 19 9 19 16 24 16 24 16 24 22 39 22 39 6 23 6 23 25 40 25 40 12 24 12 24 12 24 27 44 27 44 26 43 26 43 20 41 42 20 41 42 19 41 42 19 41 42 3 26 3 26 4 25 4 25 1 45 46 1 45 46 4 23 4 -0.2094 -179.9276 179.8897 -0.2621 43.329 169.8074 -70.3574 -76.4934 49.985 169.8202 -38.3599 -161.5406 80.2385 83.8455 -39.3351 -157.5561 -44.5701 -167.169 76.1379 -159.5582 77.8429 -38.8502 -4.5563 123.9375 -120.3571 -174.7243 -46.2305 69.4749 0.9282 -177.9496 170.2262 -8.6516 -179.508 2.4541 12.1808 -165.8571 90.4891 -34.8964 -156.1825 -30.6648 -156.0502 82.6637 -152.7756 81.8389 -39.4471 129.7485 8.2559 -115.3451 -115.7155 122.7919 -0.8091 6.0437 -115.449 120.95 6.7277 -113.6379 127.7955 -114.128 125.5064 6.9397 130.0688 9.7033 -108.8634 -128.1774 54.0566 -5.8957 176.3383 115.9373 -61.8287 -57.792 -178.736 62.7409 63.8812 -57.0627 -175.5858 -176.0484 63.0077 -55.5154 -131.2265 45.5291 -11.1037 165.6519 113.1029 -70.1414 19.0801 140.6609 -98.2962 139.1881 -99.2311 21.8117 -101.4728 20.108 141.1509 -62.2787 59.8131 -179.8737 58.1999 -179.7083 -59.3951 177.5606 -60.3476 59.9657 37.4618 -139.0029 -81.6425 101.8928 156.3158 -20.1489 -57.0538 123.7462 62.5879 -116.6121 -176.9147 3.8853 -2.9393 179.3809 173.714 -3.9659 3.3695 -177.6821 -178.6387 0.3098 177.7593 -1.6956 0.1504 -179.3045 49.5034 -131.2549 170.789 -9.9694 -73.4106 105.8311 0.4041 179.5742 -178.7454 0.4246 178.1962 -1.4035 -0.549 179.8513 -42.1149 78.2326 -162.2882 135.6255 -104.0271 15.4521 -136.7802 101.7659 -13.6818 41.265 -80.1889 164.3635 179.9499 -0.3522 -0.5925 179.1054 -179.8148 0.3386 -0.2117 179.9417 97.742 -148.3904 -18.9751 -81.4474 32.4203 161.8356 -0.0112 179.8349 -179.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 408.1402999999997 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148913 0.000000 11.214470 6.584329 0.000000 10.985797 4.931113 2.705361 0.000000 6.198831 6.916615 6.755714 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8.682565 7.743461 5.821481 4.726320 3.668153 7.073024 7.657474 4.602904 5.275683 4.999051 9.152174 7.267161 7.444443 10.239888 2.455167 0.000000 2.569652 7.549133 10.095455 10.306928 5.087212 6.311423 5.910500 5.051323 5.354512 6.853159 3.844701 2.818946 3.924905 6.496302 6.919084 4.290019 2.790884 7.132348 4.145674 6.510049 7.911903 5.645823 8.273466 2.192706 8.939431 9.103098 1.097990 5.850895 5.799580 7.866344 7.032991 4.370790 3.677400 2.054204 6.835629 7.192451 4.682341 4.828817 3.552237 8.061817 6.110958 6.035547 8.658214 3.119560 1.809349 0.000000 11.881339 7.407501 0.986186 3.670772 6.618111 6.082563 5.214076 5.560430 6.421771 5.591461 6.332935 7.612854 7.441130 6.229344 4.003426 7.914584 8.429685 4.718812 8.396683 7.223735 2.614016 8.486067 4.455430 9.728547 2.009394 3.238252 10.581142 4.766578 7.107793 4.892898 6.474859 5.844814 6.758167 8.290757 7.211015 5.707365 8.709744 8.004594 9.259266 2.483154 8.913056 9.271691 5.396669 10.325824 11.374234 10.145162 0.000000 12.306608 6.010279 2.129797 0.993686 8.243915 5.714115 6.144153 6.956129 6.716788 6.865062 7.382667 8.319363 7.703473 7.981948 4.622070 9.212783 9.461970 4.365024 8.218513 6.366406 3.846167 7.861580 3.240860 10.775286 2.441258 1.957410 11.412639 6.545169 7.401304 6.291258 7.439971 6.597921 8.072946 8.817366 8.950197 7.824554 10.191207 9.047744 9.065005 4.551898 8.391675 8.364491 3.634957 11.545770 12.348324 10.836282 3.088040 0.000000 0.3191112 0.0862976 0.0739878 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= 303 303 303 303 303 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20706 NPrTT= 105268 LenC2= 18271 LenP2D= 57768. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 2.42D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1159.43136866444 -1159.43743676832 -0.006068103886 -1159.71644580408 -0.279009035753 -1159.76450544054 -0.048059636460 -1159.84854315814 -0.084037717602 -1159.85294708843 -0.004403930289 -1159.85436292532 -0.001415836890 -1159.85459560449 -0.000232679171 -1159.85461347099 -0.000017866499 -1159.85461504436 -0.000001573372 -1159.85461525416 -0.000000209798 -1159.85461526619 -0.000000012035 -1159.85461526723 -0.000000001031 -1159.85461526755 -0.000000000323 -1159.85461526755 -0.000000000006 -1159.85461526752 0.000000000040 -1159.85461527 16 1.146261896811e+03 -7.790501405798e+03 2.938061932736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316309 IEndB= 316309 NGot= 939524096 MDV= 939322710 LenX= 939322710 LenY= 939224300 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. -6.82655848e-01 2.58934519e+00 -1.67259405e-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 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008079555 -0.021130160 0.010225794 0.055879109 -0.054180810 -0.008303058 0.018430983 0.013671928 -0.007676573 0.030397504 0.000341660 -0.009229617 0.002380022 -0.009787930 0.006193534 -0.010230483 -0.001055267 -0.007147844 0.002048940 -0.002324499 0.004799739 0.000159812 0.013028973 -0.001329621 0.003679911 -0.008011770 0.009585972 0.005981751 0.001742171 0.008980476 0.001832593 0.004776359 -0.008755491 -0.008120131 -0.002989080 -0.014832133 -0.000752335 0.005396989 -0.005013845 -0.002681358 0.018399420 -0.007239333 -0.008050179 -0.018438225 0.001643603 -0.005630676 0.013965811 0.004277286 0.009809647 0.008629661 -0.002927661 -0.011181362 0.003835793 0.006072655 -0.002607540 -0.011217832 -0.000968354 -0.038789976 0.056951240 0.013887812 0.001134079 -0.000461824 -0.000871575 -0.005639414 -0.012519774 0.005059558 0.002209670 -0.008457474 0.001561782 -0.017725282 0.000685351 -0.004359990 -0.003393392 -0.011390223 0.003042460 -0.015071928 0.004349815 0.002884855 -0.000698305 0.012622530 -0.020070810 -0.003114003 -0.006789605 0.004476309 0.002925443 0.000870713 -0.007387159 0.000081966 0.000796430 -0.001301194 -0.001055552 -0.002136995 0.000188127 0.000354437 0.000072077 0.002236944 0.000077127 0.000158172 0.002179786 0.006821113 0.004513655 0.010586296 -0.003126911 -0.000471545 -0.003019670 0.001098669 -0.002649946 0.001410815 0.000448212 -0.009697305 0.002166241 0.003809122 0.000429529 0.000641254 -0.003476010 0.002700278 -0.004969507 -0.000694495 0.007520395 -0.000799906 0.002021842 0.001233497 0.000852491 0.003333260 0.006038238 0.001941609 0.000394142 0.003626104 -0.000262216 0.000263134 0.003619451 0.003199483 0.001698821 -0.002202449 0.002895025 -0.003589560 -0.000440133 0.003837501 0.002481836 0.001140331 -0.000905184 -0.006044698 -0.004763723 0.002543335 0.056951240 0.011319963 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1159.87624904612 -1159.87636227454 -0.000113228422 -1159.87635707910 0.000005195446 -1159.87636369115 -0.000006612048 -1159.87636396490 -0.000000273755 -1159.87636400627 -0.000000041368 -1159.87636401044 -0.000000004169 -1159.87636401111 -0.000000000675 -1159.87636401116 -0.000000000047 -1159.87636401123 -0.000000000065 -1159.87636401 10 1.145422643462e+03 -7.734576737127e+03 2.910311340639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 316309 IEndB= 316309 NGot= 939524096 MDV= 939322710 LenX= 939322710 LenY= 939224300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812007 -18.786576 -18.733566 -14.046121 -14.007143 -10.001013 -9.974207 -9.969735 -9.964916 -9.961195 -9.950688 -9.944720 -9.941559 -9.941463 -9.937827 -9.934434 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0.112129 0.115080 0.116540 0.125938 0.126914 0.133425 0.138656 0.147404 0.149700 0.153375 0.156666 0.158394 0.160339 0.162723 0.172259 0.176869 0.177461 0.180580 0.182662 0.192648 0.196404 0.204190 0.205752 0.210432 0.212409 0.217777 0.222885 0.227174 0.231802 0.237823 0.247308 0.255577 0.260576 0.264657 0.270618 0.275651 0.277941 0.289025 0.291411 0.293632 0.302292 0.305870 0.308822 0.311710 0.317202 0.323427 0.331012 0.333699 0.334452 0.345405 0.350304 0.352689 0.357918 0.360791 0.364151 0.370531 0.377184 0.379069 0.383520 0.386975 0.388885 0.395937 0.400753 0.406289 0.414303 0.418983 0.423340 0.430059 0.433205 0.441527 0.451788 0.456612 0.458925 0.469958 0.472703 0.478375 0.483668 0.486131 0.495793 0.501786 0.507203 0.512255 0.520842 0.528971 0.534051 0.538000 0.542020 0.555599 0.562615 0.566763 0.570235 0.576521 0.594842 0.603848 0.604698 0.623374 0.632504 0.653389 0.657363 0.671201 0.677481 0.688531 0.701237 0.704762 0.714365 0.731185 0.732965 0.756893 0.760879 0.777514 0.793233 0.803858 0.816514 0.828808 0.834594 0.846700 0.851874 0.870036 0.874641 0.876813 0.885527 0.892098 0.907593 0.916716 0.938771 0.941288 0.944408 0.972742 0.979442 0.994269 0.997226 1.009152 1.024338 1.039295 1.045996 1.051624 1.067885 1.086728 1.087936 1.098958 1.112167 1.117136 1.131832 1.133525 1.144298 1.148640 1.167837 1.170723 1.180563 1.203413 1.205102 1.237968 1.249305 1.272523 1.278943 1.307584 1.339265 1.383212 1.392605 1.411982 1.443079 1.464924 1.478384 1.536739 1.600217 1.678110 1.691879 1.729929 1.765075 6.187817 22.302042 22.392695 22.436597 22.501446 22.526877 22.554471 22.559380 22.592601 22.599766 22.612219 22.628083 22.648661 22.666431 22.684800 22.703130 22.705257 22.714210 22.730460 22.751214 22.762341 22.809237 31.543038 31.575555 41.501172 41.531920 41.562249 29.117382 29.116816 29.117425 22.043979 22.047998 15.957251 15.955647 15.955643 15.956870 15.958228 15.953612 15.957047 15.956294 15.956988 15.954906 15.957416 15.955914 15.954051 15.953662 15.955136 15.952164 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 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 O 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.21554 0.76673 1.30261 1.05715 1.27991 0.52423 0.32130 0.51731 0.03270 0.02863 0.02739 1.13252 0.85919 0.97227 0.86682 1.16422 1.18448 1.02795 0.31592 0.34536 0.38394 1.13225 0.85954 0.93938 0.90250 1.14404 1.01849 1.30305 0.41486 0.24952 0.52316 1.13230 0.85944 0.94878 0.89979 1.01249 1.16824 1.27535 0.25726 0.37812 0.49168 1.15951 0.83064 0.83846 0.78911 0.93528 1.06812 0.97676 0.05724 0.23618 0.12976 1.15919 0.83095 0.82117 0.72979 0.96181 0.97774 1.14731 0.16127 0.05856 0.38816 1.17435 0.81369 0.71620 0.60887 0.86341 0.85578 0.85903 -0.07119 -0.06781 -0.04310 1.17439 0.81389 0.72505 0.64853 0.84061 0.87575 0.86378 0.15482 0.16693 0.02779 1.17437 0.81381 0.72004 0.76676 0.81900 0.83185 0.93738 0.05577 0.09065 0.19119 1.17433 0.81407 0.72349 0.65686 0.90805 0.86751 0.87464 0.23076 0.14113 0.18425 1.17425 0.81413 0.72019 0.66819 0.89380 0.89213 0.88955 0.15160 0.14313 0.14411 1.17424 0.81392 0.71397 0.75164 0.87814 0.88632 0.88893 0.12338 0.13922 0.13867 1.17440 0.81387 0.75278 0.35909 0.83630 0.92216 0.81524 -0.05682 -0.11811 -0.07331 1.17436 0.81411 0.73428 0.63886 0.87027 0.90116 0.85216 0.16068 0.15153 0.14483 1.17428 0.81378 0.74294 0.44817 0.88452 0.90516 0.83144 -0.09814 -0.13708 0.19301 1.17429 0.81405 0.72641 0.72999 0.86791 0.88536 0.89632 0.17717 0.18379 0.15954 1.17448 0.81386 0.76258 0.34777 0.92802 0.80463 0.81173 -0.16740 -0.07856 -0.04094 1.17433 0.81383 0.75858 0.33952 0.87072 0.89838 0.82445 -0.06631 -0.04484 0.17071 1.17440 0.81405 0.74404 0.59632 0.85932 0.91890 0.81759 0.20769 0.08364 0.23870 1.17452 0.81410 0.78781 0.25367 0.90413 0.83479 0.74749 0.05311 0.12853 0.16527 1.17426 0.81405 0.73585 0.56939 0.89314 0.92889 0.83298 0.12055 0.24066 0.26333 1.17422 0.81413 0.72344 0.69477 0.85402 0.93491 0.91173 0.09564 0.20105 0.17109 1.17427 0.81403 0.74389 0.57195 0.87947 0.96310 0.80857 0.09874 0.17833 0.22058 1.17438 0.81407 0.74556 0.55670 0.92328 0.83537 0.85015 0.06700 0.20894 0.17828 1.17435 0.81398 0.76020 0.33028 0.83340 0.86455 0.85736 0.02969 -0.00319 0.20202 1.17439 0.81395 0.76774 0.34975 0.79660 0.91618 0.83509 0.00490 -0.01010 0.18444 1.17447 0.81411 0.72974 0.83827 0.93633 0.76597 0.88320 0.26300 0.15791 0.18716 0.51903 0.22365 0.51380 0.24468 0.51429 0.24003 0.51616 0.24156 0.51094 0.24957 0.51160 0.25267 0.51747 0.22896 0.51628 0.25975 0.51676 0.24705 0.51565 0.23470 0.51135 0.28056 0.51315 0.22060 0.51336 0.25484 0.50206 0.26038 0.50796 0.22641 0.50075 0.17271 0.51440 0.24460 0.51009 0.19822 0.51271 0.21170 0.47986 0.14880 0.47318 0.14326 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 Br O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.073501 -0.252662 -0.486791 -0.423449 -0.021056 -0.235960 0.290768 -0.291544 -0.400820 -0.575086 -0.491065 -0.508433 0.574390 -0.442228 0.241912 -0.614823 0.643842 0.260642 -0.454662 0.136574 -0.573091 -0.574995 -0.452912 -0.353736 0.137364 0.167054 -0.750159 0.257322 0.241519 0.245676 0.242277 0.239485 0.235736 0.253570 0.223971 0.236190 0.249648 0.208090 0.266249 0.231796 0.237555 0.265627 0.326540 0.240999 0.291690 0.275586 0.371340 0.383563 0.00000 -4.67230000e-01 3.00050830e+00 5.79064903e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1876 7.6265 0.1472 7.7198 -186.2173 -174.1715 -159.7483 15.9910 -2.0819 -0.6491 -12.8383 -0.7924 13.6307 15.9910 -2.0819 -0.6491 268.2433 150.9090 19.2968 70.8318 187.3026 -24.9334 36.1286 33.0827 9.8634 -9.4761 -11449.0230 -3566.9108 -988.2632 -487.5086 -177.9970 18.1303 -36.3934 -88.4360 -43.2575 -2433.0752 -1915.6900 -720.9799 -117.7554 -146.3846 -120.7704 0 -1159.876364 8.796E-9 5.937E-5 -9.5449272,-0.5891536,10.1340808,11.8889029,-1.5478464,-0.482575 C01 [X(C21H21Br1N2O3)] -0.46723 3.0005083 0.0579065 @ 0.000061038 0.000099807 -0.000074607 0.000163571 -0.000151880 -0.000068641 0.000090973 0.000000314 -0.000038504 0.000119424 -0.000084914 -0.000021490 0.000054777 0.000036002 -0.000053993 -0.000053145 -0.000065550 -0.000011939 0.000024218 -0.000037001 0.000071495 -0.000179476 0.000024823 -0.000010872 0.000056884 -0.000031813 -0.000018654 0.000011032 0.000112380 -0.000034911 0.000068542 0.000006320 -0.000053685 -0.000061321 -0.000003064 -0.000013603 -0.000018607 0.000004305 -0.000007388 0.000009722 -0.000102319 0.000050242 0.000094769 -0.000012345 -0.000043224 -0.000067523 0.000096443 0.000083369 0.000084787 -0.000097130 0.000019722 0.000006924 0.000003168 -0.000015232 0.000038778 -0.000046814 0.000024825 -0.000134628 0.000292745 0.000138655 -0.000004268 0.000023293 0.000010624 -0.000064673 -0.000063157 -0.000048027 0.000020558 0.000043658 -0.000012783 0.000033078 -0.000006798 0.000001075 -0.000107741 0.000001463 0.000054021 -0.000182389 0.000015097 0.000044268 -0.000072180 -0.000176243 0.000070550 0.000025686 -0.000018598 0.000002664 -0.000006780 0.000014389 0.000006797 0.000011237 -0.000041563 0.000013743 -0.000027047 -0.000017393 -0.000005960 -0.000021049 -0.000007705 0.000008722 -0.000015181 0.000014367 0.000024367 -0.000017159 -0.000002191 -0.000017297 -0.000002792 0.000016972 0.000011190 -0.000032032 -0.000012689 -0.000021074 0.000017373 -0.000000687 -0.000025113 -0.000022802 0.000020935 -0.000039209 0.000009577 0.000019093 -0.000015987 0.000003329 -0.000008606 0.000004958 0.000009294 0.000026891 0.000000377 0.000023081 0.000009012 -0.000004640 0.000027532 -0.000001907 0.000000012 0.000007053 0.000025115 0.000000400 0.000005985 0.000020119 0.000018466 0.000042863 0.000014281 -0.000014346 -0.000030564 0.000009718 0.000006193 -0.000000731 0.000039654 0.000004445 408.1402999999997 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000275191 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H21BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 408.1402999999997 0 1 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2565.inp" -scrdir="/scratch/" chk=000275191-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 000275191 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 79 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000538 0.000142 0.087920 0.024963 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.325581e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.9664256925 313 727 313 96 96 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 48 48 48 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 0 0 0 0 408.1402999999997 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.939480 0.000000 11.745797 6.688506 0.000000 11.647068 5.054504 2.685790 0.000000 6.362629 6.962898 6.853524 7.964698 0.000000 7.034836 2.343458 5.606857 4.959187 4.667575 0.000000 7.050443 4.791180 5.144467 5.724282 2.460548 2.455584 0.000000 6.607580 5.951229 5.685557 6.657629 1.493356 3.698005 1.586579 0.000000 6.086705 3.704110 6.162895 6.091333 3.317852 1.506548 1.580843 2.633770 0.000000 7.729630 5.840588 5.670850 6.538980 2.453075 3.576296 1.578468 2.455812 2.633557 0.000000 5.724158 5.813670 6.353187 7.008744 2.520866 3.871151 2.625268 1.530339 2.959326 3.839778 0.000000 4.281870 5.481033 7.527512 7.797249 2.959477 3.747301 3.109379 2.511521 2.669290 4.205863 1.553679 0.000000 4.708070 4.109464 7.196624 7.054761 3.546509 2.464503 2.690887 2.949144 1.538245 3.836060 2.503249 1.528678 0.000000 7.517324 7.153776 6.512154 7.758291 1.492454 4.825917 2.506609 2.326627 3.611992 1.573149 3.736753 4.196076 4.360241 0.000000 8.205084 4.330875 3.762829 4.216358 3.801238 2.317701 1.523649 2.617921 2.423211 2.584436 3.390477 4.138086 3.581720 3.702201 0.000000 5.092524 6.884111 8.039953 8.803117 1.499968 4.758182 3.115824 2.513856 3.260207 3.141889 2.949732 2.549320 3.088380 2.462973 4.614085 0.000000 3.864592 6.642577 8.467371 8.985637 2.516005 4.775249 3.668543 2.902119 3.409046 4.242472 2.485899 1.525215 2.539350 3.797778 5.009490 1.516028 0.000000 8.190551 2.974483 4.195943 3.691244 4.855196 1.420886 2.432279 3.672175 2.405335 3.547963 4.056126 4.449927 3.498217 4.845360 1.416071 5.354853 5.522749 0.000000 4.407620 3.610206 8.029154 7.456970 4.868852 2.786215 3.877573 4.295829 2.446230 4.975540 3.698332 2.547725 1.358066 5.629557 4.536846 4.217765 3.484244 4.054714 0.000000 6.902732 1.267527 6.638009 5.488497 5.808381 1.389181 3.784454 4.902840 2.518785 4.845597 4.789851 4.336363 2.900719 6.066842 3.662918 5.638883 5.415427 2.524058 2.516889 0.000000 9.418450 5.393702 2.511157 3.735579 4.449435 3.643698 2.643910 3.289843 3.812709 3.303733 4.148731 5.215234 4.892547 4.189631 1.409281 5.553906 6.038576 2.443064 5.885528 4.920516 0.000000 5.599699 2.475077 7.985637 7.002072 5.814190 2.441466 4.311732 5.177171 2.762188 5.277116 4.859936 3.931612 2.488704 6.264358 4.671137 5.257733 4.817318 3.812011 1.521106 1.539668 6.034712 0.000000 9.372061 3.000850 3.695467 2.423382 6.182053 2.543844 3.778744 4.926166 3.780733 4.781548 5.220002 5.702251 4.756321 6.107685 2.479723 6.755813 6.872831 1.411246 5.107416 3.143565 2.874334 4.636347 0.000000 2.973545 7.677563 9.787178 10.288305 3.643479 5.995151 5.034341 4.196435 4.674051 5.519400 3.611738 2.571182 3.615227 4.915150 6.368526 2.506600 1.367152 6.829333 4.238760 6.465409 7.383059 5.634154 8.159502 0.000000 10.454125 5.399149 1.418511 2.440333 5.842066 4.190052 3.885452 4.614612 4.779922 4.575462 5.262958 6.297390 5.841447 5.574698 2.422389 6.895311 7.275842 2.783632 6.643365 5.253609 1.409068 6.578960 2.462769 8.613103 0.000000 10.436425 4.384510 2.377675 1.397211 6.579342 3.769642 4.328094 5.289946 4.770440 5.184349 5.718773 6.506233 5.788625 6.394449 2.819290 7.410413 7.636624 2.407646 6.319542 4.530942 2.467859 5.993853 1.408876 8.956291 1.423838 0.000000 2.092352 8.008063 10.577424 10.884601 4.942176 6.643320 6.062640 5.218877 5.518669 6.778425 4.260045 3.132312 4.182248 6.289694 7.244460 3.920837 2.545967 7.535348 4.459680 6.887876 8.274950 5.920983 8.769718 1.484262 9.399243 9.621844 0.000000 7.601906 6.551592 5.034890 6.399713 2.096874 4.344948 2.184726 1.108336 3.523749 2.842025 2.164615 3.476786 3.966947 2.596025 2.693146 3.425616 3.878242 3.959445 5.284106 5.624495 2.851151 6.095269 5.027581 5.092266 4.168634 5.088889 6.076383 0.000000 6.110177 4.040070 6.865058 6.758760 3.585229 2.123045 2.204953 3.324670 1.111146 2.584243 3.838813 3.316985 2.151270 3.613035 3.175123 3.254496 3.656303 3.127373 2.783048 2.858142 4.521665 2.836704 4.439581 4.817397 5.496248 5.465835 5.775822 4.243865 0.000000 8.816252 6.135955 5.012780 6.067219 3.324707 3.999411 2.223843 3.165937 3.408273 1.103220 4.602509 5.165506 4.747022 2.224113 2.596408 4.200864 5.303323 3.621194 5.839664 5.305455 2.910735 5.975009 4.628002 6.591171 4.063497 4.789880 7.839119 3.211800 3.401272 0.000000 7.535800 5.674571 6.461278 7.015595 3.074168 3.572867 2.226565 3.273646 2.627889 1.104637 4.478791 4.483288 3.858664 2.231831 3.247889 3.275615 4.397387 3.859520 4.807498 4.655575 4.152817 4.927979 5.095879 5.590335 5.301634 5.696808 6.859364 3.854922 2.115822 1.773617 0.000000 6.298865 5.283570 5.753210 6.206724 3.465762 3.577171 2.848312 2.168353 3.103055 4.295654 1.105971 2.198608 2.734755 4.486671 3.104371 3.972686 3.459705 3.568097 3.729303 4.428115 3.778673 4.732678 4.538282 4.543000 4.672898 4.999619 4.978866 2.515187 4.148387 4.899079 4.964027 0.000000 5.857677 6.867553 6.895330 7.788819 2.796835 4.972188 3.567147 2.166056 4.036285 4.593722 1.104971 2.194340 3.470139 4.150660 4.305925 3.289333 2.727787 5.080258 4.594047 5.865604 4.841305 5.862303 6.177852 3.561422 5.953540 6.540365 4.104314 2.463659 4.851845 5.324987 5.301773 1.790660 0.000000 3.797534 5.731889 8.160926 8.267798 3.972518 4.358091 4.106386 3.472753 3.527365 5.291595 2.188610 1.103172 2.140904 5.274049 4.952865 3.496866 2.172692 5.097099 2.649594 4.689826 5.991682 4.136978 6.222264 2.705247 6.955748 7.058406 2.693424 4.321260 4.199613 6.226732 5.552958 2.530087 2.529070 0.000000 7.558759 7.801182 7.504720 8.706327 2.145783 5.530693 3.408231 3.300960 4.241995 2.248657 4.582042 4.779643 4.919508 1.103281 4.672442 2.572324 4.071673 5.709992 6.098887 6.675442 5.215494 6.706957 6.994143 4.999229 6.574758 7.349534 6.455621 3.661890 3.978545 2.865142 2.441720 5.424745 4.940781 5.843872 0.000000 8.431846 7.826207 6.140619 7.739113 2.120303 5.498577 3.080638 2.717895 4.435889 2.214786 4.170080 4.935390 5.220901 1.105800 3.949204 3.380279 4.621082 5.253233 6.531674 6.817112 4.054998 7.166964 6.385346 5.703885 5.410671 6.430516 7.043139 2.511964 4.566821 2.388017 3.063170 4.828129 4.420280 5.970042 1.786660 0.000000 5.273569 7.928169 8.913641 9.819043 2.120972 5.819305 4.107556 3.431565 4.314344 3.839741 3.889783 3.494652 4.125809 2.839296 5.607617 1.104159 2.164969 6.410033 5.160829 6.674196 6.456236 6.201291 7.810754 2.610385 7.830944 8.422569 4.092658 4.189733 4.166407 4.835006 3.896738 4.960588 4.008725 4.317178 2.562330 3.648926 0.000000 5.199928 6.287628 8.036169 8.563478 2.173273 4.237869 2.931561 2.933798 2.752147 2.787555 3.500024 2.885093 2.839563 2.587623 4.437796 1.121525 2.136496 4.993360 3.822882 5.037378 5.527741 4.615560 6.401538 3.114564 6.810242 7.182032 4.450342 3.918308 2.411835 3.878747 2.562388 4.368846 4.096678 3.865050 2.560952 3.666512 1.784652 0.000000 3.645031 4.355971 8.901808 8.303272 5.477848 3.829360 4.812345 4.977433 3.477310 5.925943 4.114002 2.802617 2.145126 6.409905 5.496710 4.690517 3.656623 5.038516 1.095922 3.420413 6.798441 2.264347 6.019939 4.085163 7.544886 7.212944 3.944895 5.961755 3.804213 6.835719 5.780387 4.160116 4.831105 2.482376 6.838328 7.308984 5.534178 4.439507 0.000000 9.679253 6.416963 2.793282 4.620175 4.150773 4.504839 2.936876 3.185322 4.367054 3.277233 4.228779 5.449509 5.379147 3.798267 2.187215 5.449068 6.073805 3.445934 6.512906 5.840957 1.097763 6.825838 3.971990 7.381435 2.181831 3.462775 8.359684 2.453763 5.015758 2.807178 4.277931 4.044803 4.726618 6.275906 4.829631 3.398760 6.229806 5.572344 7.387817 0.000000 5.720428 3.067539 8.447567 7.541793 5.885204 2.866493 4.498222 5.482477 2.949709 5.149984 5.397370 4.395007 2.938676 6.158485 5.024754 5.196660 4.976774 4.263058 2.176449 2.168694 6.413275 1.112620 5.156509 5.754729 7.033651 6.504271 6.195755 6.446284 2.584274 5.857927 4.581981 5.442024 6.403702 4.751736 6.438356 7.131360 6.037971 4.370080 2.906551 7.151578 0.000000 5.800527 2.580213 8.703634 7.456423 6.843859 3.336778 5.358636 6.166205 3.833744 6.370500 5.690815 4.713379 3.396279 7.353297 5.597426 6.238368 5.645738 4.605058 2.191473 2.144587 6.914168 1.100472 5.207512 6.317207 7.324546 6.590776 6.382705 7.063771 3.930475 7.042524 6.015979 5.465410 6.641694 4.700105 7.792878 8.249533 7.156608 5.629989 2.486048 7.758694 1.779053 0.000000 9.580732 2.387161 4.558472 2.672208 7.036509 2.863915 4.621311 5.803301 4.302369 5.630964 5.946840 6.231856 5.140849 7.007543 3.470859 7.453487 7.457945 2.191188 5.209876 2.959126 3.964836 4.487627 1.090504 8.686152 3.455708 2.180879 9.186861 6.008049 4.872040 5.535839 5.795314 5.225423 6.932630 6.639786 7.839790 7.369868 8.522720 7.016729 6.062423 5.062489 5.037379 4.855202 0.000000 3.405153 8.525928 10.449712 11.087332 3.898666 6.765523 5.610901 4.774591 5.359492 5.814916 4.450840 3.543841 4.483200 5.014054 7.036412 2.679718 2.119510 7.590735 5.126301 7.285137 8.010242 6.429415 8.960488 1.098755 9.304238 9.726835 2.193615 5.618863 5.334888 6.879195 5.815438 5.459493 4.333177 3.794134 4.871417 5.787036 2.314074 3.283882 5.020956 7.911590 6.397979 7.144456 9.523598 0.000000 2.552387 9.098554 11.428747 11.857916 5.615651 7.714134 6.992299 6.015941 6.558346 7.630203 5.076029 4.119622 5.258042 6.975820 8.192338 4.641630 3.402024 8.560489 5.554594 7.983834 9.151792 7.011619 9.795062 2.167730 10.302283 10.594130 1.098575 6.786826 6.801481 8.682566 7.743461 5.821481 4.726320 3.668154 7.073025 7.657474 4.602905 5.275683 4.999051 9.152174 7.267162 7.444444 10.239888 2.455167 0.000000 2.569651 7.549132 10.095454 10.306927 5.087211 6.311422 5.910500 5.051323 5.354511 6.853159 3.844700 2.818946 3.924905 6.496302 6.919084 4.290019 2.790885 7.132348 4.145674 6.510048 7.911903 5.645822 8.273465 2.192706 8.939430 9.103098 1.097990 5.850895 5.799580 7.866344 7.032991 4.370789 3.677399 2.054204 6.835629 7.192451 4.682341 4.828817 3.552237 8.061816 6.110958 6.035547 8.658213 3.119560 1.809350 0.000000 11.881338 7.407501 0.986186 3.670772 6.618110 6.082562 5.214075 5.560430 6.421772 5.591461 6.332935 7.612854 7.441130 6.229345 4.003426 7.914584 8.429685 4.718812 8.396683 7.223734 2.614015 8.486067 4.455430 9.728547 2.009394 3.238252 10.581142 4.766577 7.107793 4.892898 6.474859 5.844814 6.758167 8.290757 7.211016 5.707365 8.709744 8.004594 9.259266 2.483154 8.913056 9.271691 5.396669 10.325824 11.374234 10.145161 0.000000 12.306608 6.010279 2.129797 0.993687 8.243915 5.714115 6.144153 6.956130 6.716789 6.865062 7.382667 8.319363 7.703474 7.981948 4.622069 9.212783 9.461971 4.365025 8.218513 6.366406 3.846168 7.861580 3.240860 10.775287 2.441259 1.957410 11.412640 6.545169 7.401305 6.291258 7.439971 6.597921 8.072946 8.817366 8.950198 7.824554 10.191207 9.047744 9.065005 4.551898 8.391676 8.364492 3.634957 11.545771 12.348325 10.836282 3.088040 0.000000 C21H21BrN2O3 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 0 408.1402999999997 AuxInfo=1/0/N:19,22,24,10,27,14,11,21,23,16,17,13,12,15,18,25,26,8,20,9,7,1,5,6,3,4,2/CRV:1.3,3.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,27.1/rA:48BrO1OONNCCCCCCC3CC3CC3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s8;s11;s9s12;s5s10;s7;s5;s12s16;s6s15;s13;s2s6;s15;s19s20;s18;s17;s3s21;s4s23s25;s1s24;s8;s9;s10;s10;s11;s11;s12;s14;s14;s16;s16;s19;s21;s22;s22;s23;s24;s27;s27;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3191112 0.0862976 0.0739879 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= 20706 NPrTT= 105268 LenC2= 18271 LenP2D= 57768. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 2.42D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 302 302 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1159.47185616604 -1159.47962351074 -0.007767344698 -1159.21836550277 0.261258007974 -1159.62289102216 -0.404525519395 -1159.75523030345 -0.132339281290 -1159.82083519757 -0.065604894120 -1159.87069822345 -0.049863025881 -1159.87509991824 -0.004401694793 -1159.87591056767 -0.000810649422 -1159.87613958828 -0.000229020618 -1159.87620348430 -0.000063896012 -1159.87621322059 -0.000009736297 -1159.87621417317 -0.000000952572 -1159.87621432454 -0.000000151374 -1159.87621434948 -0.000000024943 -1159.87621435241 -0.000000002931 -1159.87621435251 -0.000000000093 -1159.87621435257 -0.000000000067 -1159.87621435 18 1.145423353254e+03 -7.734577369583e+03 2.910311376283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 316825 IEndB= 316825 NGot= 939524096 MDV= 939322194 LenX= 939322194 LenY= 939223784 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523299 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 145 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 6.72D+02 1.30D+01. AX will form 145 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.00D+02 1.98D+00. 144 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 5.59D-01 6.09D-02. 144 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 5.25D-04 1.94D-03. 106 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 7.39D-08 3.09D-05. 13 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 8.74D-12 3.43D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 4.65D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 699 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.179 19.308 276.279 20.450 8.961 168.483 599.990 48.230 573.350 59.698 33.620 303.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12434.900S 2018-04-26T07:53:32.000+02:00 -18.81201 -18.78657 -18.73357 -14.04612 -14.00713 -10.00101 -9.97420 -9.96973 -9.96490 -9.96120 -9.95068 -9.94470 -9.94155 -9.94145 -9.93784 -9.93443 -9.93319 -9.92516 -9.92327 -9.92317 -9.91921 -9.91649 -9.91516 -9.91362 -9.91177 -9.90393 -0.99108 -0.96101 -0.94999 -0.88966 -0.87244 -0.79244 -0.77979 -0.76020 -0.74445 -0.73599 -0.70989 -0.68862 -0.68270 -0.67615 -0.66372 -0.65311 -0.60642 -0.60308 -0.59128 -0.58438 -0.56262 -0.54611 -0.53378 -0.52115 -0.50541 -0.50099 -0.47583 -0.46510 -0.46173 -0.45482 -0.44629 -0.43980 -0.42929 -0.42353 -0.42021 -0.41249 -0.40652 -0.39745 -0.39575 -0.38593 -0.38490 -0.37584 -0.37267 -0.36663 -0.36540 -0.35851 -0.35386 -0.35249 -0.34898 -0.34037 -0.33626 -0.33274 -0.32961 -0.31754 -0.31493 -0.31342 -0.30410 -0.30252 -0.29688 -0.29304 -0.28897 -0.24677 -0.24316 -0.23950 -0.23399 -0.22956 -0.20740 -0.19713 -0.18942 -0.17251 -0.08982 -0.05076 -0.03982 -0.03783 -0.01131 0.00438 0.00542 0.03179 0.03583 0.04354 0.05402 0.05597 0.06569 0.07126 0.07768 0.08340 0.08767 0.09239 0.09619 0.10587 0.10912 0.11211 0.11509 0.11653 0.12592 0.12692 0.13342 0.13866 0.14739 0.14970 0.15336 0.15666 0.15838 0.16035 0.16272 0.17225 0.17686 0.17747 0.18057 0.18266 0.19264 0.19640 0.20418 0.20576 0.21043 0.21240 0.21778 0.22286 0.22716 0.23180 0.23782 0.24732 0.25557 0.26057 0.26466 0.27060 0.27565 0.27795 0.28902 0.29143 0.29360 0.30227 0.30589 0.30877 0.31170 0.31718 0.32341 0.33102 0.33369 0.33444 0.34544 0.35027 0.35269 0.35791 0.36080 0.36414 0.37053 0.37718 0.37908 0.38353 0.38698 0.38889 0.39593 0.40076 0.40628 0.41429 0.41898 0.42333 0.43004 0.43321 0.44152 0.45179 0.45663 0.45891 0.46998 0.47272 0.47839 0.48363 0.48612 0.49579 0.50176 0.50724 0.51227 0.52087 0.52898 0.53407 0.53798 0.54203 0.55560 0.56260 0.56675 0.57024 0.57654 0.59493 0.60383 0.60472 0.62339 0.63255 0.65336 0.65735 0.67120 0.67746 0.68853 0.70128 0.70479 0.71436 0.73114 0.73298 0.75693 0.76090 0.77755 0.79326 0.80385 0.81650 0.82879 0.83465 0.84671 0.85191 0.87007 0.87467 0.87688 0.88551 0.89214 0.90761 0.91673 0.93877 0.94129 0.94442 0.97278 0.97943 0.99426 0.99722 1.00915 1.02433 1.03929 1.04595 1.05162 1.06789 1.08669 1.08794 1.09895 1.11216 1.11711 1.13185 1.13354 1.14435 1.14862 1.16782 1.17071 1.18056 1.20338 1.20509 1.23795 1.24932 1.27254 1.27896 1.30758 1.33928 1.38320 1.39257 1.41200 1.44308 1.46491 1.47839 1.53674 1.60024 1.67814 1.69187 1.72993 1.76507 6.18781 22.30205 22.39269 22.43660 22.50145 22.52688 22.55448 22.55937 22.59260 22.59977 22.61222 22.62809 22.64867 22.66644 22.68481 22.70314 22.70525 22.71421 22.73046 22.75122 22.76235 22.80924 31.54304 31.57556 41.50117 41.53192 41.56224 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 Br O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.073542 -0.252648 -0.486808 -0.423438 -0.021328 -0.235896 0.290943 -0.290453 -0.401125 -0.574897 -0.491749 -0.508643 0.574818 -0.442454 0.241493 -0.614796 0.643837 0.260772 -0.454937 0.136536 -0.572965 -0.575019 -0.453086 -0.353570 0.137557 0.167114 -0.750102 0.257199 0.241565 0.245591 0.242221 0.239548 0.235757 0.253637 0.224010 0.236212 0.249633 0.208031 0.266319 0.231760 0.237539 0.265616 0.326604 0.241011 0.291671 0.275574 0.371331 0.383554 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 Br O O O N N C C C C C C C C C C C C C C C C C C C C C -0.073542 -0.252648 -0.115477 -0.039884 -0.021328 -0.235896 0.290943 -0.033253 -0.159560 -0.087085 -0.016443 -0.255006 0.574818 0.017769 0.241493 -0.157132 0.643837 0.260772 -0.188618 0.136536 -0.341205 -0.071863 -0.126482 -0.112558 0.137557 0.167114 -0.182857 0.00000 2.64918769e-02 -3.03716470e+00 -3.21708747e-02 3.65178645e+02 1.93078310e+01 2.76279167e+02 2.04502979e+01 8.96079431e+00 1.68482528e+02 -9.7999 -8.1196 -2.3837 -0.0006 -0.0004 -0.0003 21.6432 25.2233 51.9325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4095 25.1853 51.8896 58.3516 74.3534 94.1414 98.9742 130.7967 156.0313 177.3368 195.5022 208.0176 213.9122 221.3350 259.8576 266.6653 285.3062 287.7151 312.1663 318.1221 330.3612 347.6543 365.5562 391.1673 406.4848 415.1366 426.8540 444.2147 472.9758 483.6403 488.2727 494.6934 517.9967 537.6010 551.2946 565.8983 586.7043 598.3440 617.3799 635.9679 652.0717 665.5562 677.3538 699.6440 730.9383 742.7738 760.1606 783.0701 809.3029 817.2813 821.3911 831.1684 850.4821 861.8375 865.9867 883.9563 893.9341 906.0339 924.6489 935.5246 941.9459 960.5090 984.4772 1000.6474 1003.3964 1027.0720 1036.2766 1048.5552 1069.1841 1072.0103 1091.1558 1092.6246 1108.1024 1109.2348 1121.1713 1139.0402 1147.6873 1153.3329 1175.9394 1183.5435 1188.3648 1197.2587 1202.4335 1206.9635 1212.4707 1223.6108 1235.1264 1257.0154 1263.0475 1272.5164 1278.5075 1284.1936 1285.9157 1290.9236 1303.5170 1313.2420 1328.1004 1334.6777 1340.8499 1342.8154 1352.7708 1381.7924 1388.9151 1416.9005 1439.0079 1456.8806 1462.6054 1463.9970 1469.9579 1478.0671 1482.3135 1504.6532 1597.7925 1618.2064 1627.5756 1657.2824 1663.2438 2830.5561 2934.3036 2949.9915 2981.6442 3001.4223 3005.9721 3011.2334 3034.1287 3040.1256 3065.4201 3066.2080 3076.0707 3083.4590 3099.2324 3103.8751 3111.4473 3139.3338 3160.7496 3206.0618 3524.4725 3627.3121 10.1037 12.1495 4.8174 5.1534 6.9622 5.6262 5.8019 5.5580 3.8104 4.0812 3.1162 1.3709 3.8191 2.3760 4.4025 3.6112 3.2799 4.6217 3.1521 4.8202 4.3592 3.0821 4.4893 5.1506 3.7201 3.9146 3.4417 4.0207 3.6883 2.0789 1.5760 4.5859 3.9951 4.8979 3.7389 4.0632 4.5353 4.9254 4.3737 5.3655 5.8510 4.5472 3.1639 4.5514 3.9077 4.3597 3.4180 2.0905 3.9428 2.0672 1.4735 2.5472 3.9440 2.2951 1.9446 1.7246 1.3977 2.7737 3.9451 2.1855 2.3472 2.6569 2.9232 1.9433 2.7602 2.8546 2.4497 2.2280 2.7001 2.8632 1.7091 2.7718 2.3348 2.3451 1.6078 2.0598 1.3073 1.3704 1.6734 1.9773 1.7189 1.1923 2.1718 1.3813 1.3154 1.4191 1.6911 1.4313 1.7742 1.5132 1.5082 1.6015 1.6410 1.4478 1.3741 1.3299 2.1504 1.7108 1.5767 1.4148 1.6704 1.4377 7.3015 5.2994 1.0978 1.0846 3.8988 1.1800 1.1102 1.0938 1.1094 4.0100 9.1082 8.5730 7.6876 7.3434 8.0614 1.0700 1.0814 1.0720 1.0821 1.0623 1.0635 1.0644 1.0872 1.0852 1.1032 1.1001 1.0574 1.1046 1.0906 1.0902 1.0914 1.0939 1.1105 1.0937 1.0648 1.0667 0.0027 0.0045 0.0076 0.0103 0.0227 0.0294 0.0335 0.0560 0.0547 0.0756 0.0702 0.0350 0.1030 0.0686 0.1752 0.1513 0.1573 0.2254 0.1810 0.2874 0.2803 0.2195 0.3535 0.4643 0.3621 0.3975 0.3695 0.4675 0.4861 0.2865 0.2214 0.6612 0.6316 0.8340 0.6695 0.7666 0.9198 1.0389 0.9822 1.2786 1.4658 1.1868 0.8553 1.3126 1.2301 1.4171 1.1637 0.7553 1.5215 0.8135 0.5857 1.0368 1.6808 1.0044 0.8592 0.7940 0.6581 1.3415 1.9873 1.1270 1.2270 1.4442 1.6692 1.1464 1.6373 1.7742 1.5500 1.4432 1.8186 1.9387 1.1989 1.9496 1.6891 1.7001 1.1907 1.5745 1.0145 1.0740 1.3634 1.6319 1.4302 1.0070 1.8501 1.1856 1.1394 1.2518 1.5200 1.3325 1.6676 1.4437 1.4525 1.5561 1.5987 1.4216 1.3756 1.3513 2.2347 1.7956 1.6702 1.5030 1.8011 1.6174 8.2988 6.2684 1.3394 1.3564 4.9139 1.4901 1.4134 1.4079 1.4362 5.3490 13.7001 13.2267 11.9984 11.8833 13.1392 5.0508 5.4860 5.4967 5.6681 5.6382 5.6616 5.6865 5.8972 5.9093 6.1080 6.0937 5.8949 6.1876 6.1718 6.1885 6.2255 6.3519 6.5366 6.6235 7.7931 8.2689 0.2164 0.2488 3.5170 0.1783 4.3396 0.3039 0.2226 1.0553 0.1865 1.3477 17.3525 112.5462 0.3979 31.1106 6.0136 1.0347 2.5588 7.5743 0.4454 23.2498 10.1946 3.4721 3.5948 2.3858 0.9473 15.0220 13.3250 15.5780 8.2950 68.0069 55.6367 4.3336 22.8112 5.8619 5.5133 57.2616 2.1801 1.3717 25.1827 6.3693 3.5491 3.8114 0.8153 17.1431 1.5857 23.7263 18.6845 13.9864 5.5416 19.3665 14.2159 20.1568 16.0651 5.3401 26.0434 9.2223 34.1897 20.7968 9.4337 3.7330 7.9662 8.9381 7.0652 5.1131 14.7184 33.6442 1.4081 7.0174 161.5580 17.2776 0.2274 19.8106 101.7812 3.4745 54.1624 21.3003 29.9003 35.4605 26.5140 9.3956 26.4105 59.9870 84.2200 11.9568 5.1547 10.6786 3.6997 32.7960 111.7565 28.7708 27.7194 6.4562 104.0526 28.0731 4.0854 8.9089 52.4835 0.9905 3.6212 4.9637 5.7889 1.7460 36.2708 89.5777 27.4996 17.2860 167.2724 15.0059 6.4477 8.1607 30.8522 167.2368 216.0740 118.6283 34.3603 64.9274 19.6518 49.7568 29.3723 6.7904 20.5963 48.5429 35.5179 30.4476 33.6985 19.9124 22.0430 11.2173 16.6872 38.3089 6.0800 11.7524 12.4232 10.6098 7.6104 6.8588 107.4017 61.1696 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.07 0.16 -0.05 0.03 -0.14 -0.10 -0.08 0.23 -0.12 -0.07 0.18 -0.01 0.02 -0.12 -0.02 0.03 -0.10 0.01 0.03 -0.06 -0.02 0.04 -0.09 0.00 0.05 -0.09 0.06 0.03 -0.05 -0.02 0.04 -0.09 -0.01 0.04 -0.09 -0.01 0.05 -0.11 0.00 0.01 -0.11 -0.02 0.01 0.00 -0.01 0.01 -0.11 -0.01 0.04 -0.09 -0.03 0.01 -0.03 -0.03 0.06 -0.15 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