Gaussian 09 GINC-KIMIK2023 CBGUSER 000211556 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 418.15829999999966 0 1 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30498.inp" -scrdir="/scratch/" chk=000211556.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 000211556 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 79 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 25 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 44 26 45 27 46 27 47 28 28 48 49 50 1.9121 1.4422 1.4425 1.2159 1.496 1.4996 1.4991 1.341 1.4991 1.4471 1.3323 1.5444 1.11 1.1145 1.5372 1.1115 1.1108 1.5374 1.1119 1.1111 1.1159 1.1134 1.1043 1.1038 1.1038 1.1044 1.4761 1.3626 1.4748 1.4465 1.4807 1.0927 1.4052 1.4061 1.4041 1.4045 1.3966 1.0923 1.3967 1.0881 1.3955 1.0925 1.3968 1.0893 1.3985 1.0894 1.3986 1.0889 1.3963 1.3995 1.0903 1.0886 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 1 1 21 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 27 47 47 21 28 28 28 48 48 24 49 49 26 50 50 112.2896 111.3134 111.5532 110.1584 115.1422 125.1035 119.7422 118.902 105.8162 113.6658 111.5295 110.663 108.9607 106.1933 108.4275 112.9537 108.4684 109.6916 109.9603 107.3122 108.4278 108.3287 112.9999 109.7644 109.797 107.4839 110.1397 108.0937 109.9483 110.0457 111.0745 107.4557 110.4897 109.0033 102.445 111.7822 112.2546 110.447 110.6318 102.4256 108.9758 112.2176 111.7293 110.4472 117.6152 128.2259 114.1571 119.8638 117.8939 122.2423 122.1393 117.5709 120.2898 119.8211 121.7295 118.4452 120.5541 119.8858 119.5592 120.0555 119.7439 120.2002 120.0402 119.9237 120.0263 120.0447 120.2579 119.6929 118.7533 120.0633 121.182 119.9004 120.1292 119.9671 120.2588 119.7186 120.0219 120.2259 119.8243 119.9496 119.0534 119.1384 121.8082 120.4972 119.8901 119.6125 119.8638 120.0675 120.0679 118.8388 120.9481 120.2129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 21 21 22 22 48 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 1 28 1 28 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 50 58.7372 -64.4699 178.5057 -58.6361 -178.4171 64.5796 100.3309 -21.3091 -141.3235 -136.1764 102.1836 -17.8308 -176.6326 61.5765 -57.2501 59.0835 -62.7074 178.4659 176.9489 57.8802 -61.0959 -58.9056 -177.9743 63.0496 -179.7397 -1.0152 105.3678 -134.3734 -17.3534 -73.4305 46.8284 163.8484 179.9001 0.3488 -1.4298 179.019 0.6036 -179.3572 -174.7355 66.1904 -52.6785 -51.1823 -170.2564 70.8747 65.2231 -53.8511 -172.7199 -57.9548 63.6238 -171.6258 65.8139 -172.6075 -47.8572 -176.3957 -54.8171 69.9333 57.681 171.3932 -63.9255 175.8411 -70.4467 54.2345 -66.2128 47.4993 172.1806 -178.7531 1.2246 0.7407 -179.2816 -1.1288 178.1137 178.8945 -1.863 -40.6267 139.7245 139.3505 -40.2984 0.4694 -178.7979 -179.5708 1.1618 51.2797 -128.9433 -128.6818 51.0952 -178.679 2.4592 0.971 -177.8908 178.8355 -1.9326 -0.8168 178.415 179.31 -1.106 -0.466 179.118 -179.3622 1.304 0.4145 -178.9193 -0.4117 179.8905 178.449 -1.2489 0.1021 179.9313 -179.1341 0.6951 -179.7815 0.1732 0.6393 -179.406 -0.0623 -179.9015 179.2726 -0.5666 -0.3078 -179.9756 179.3891 -0.2787 0.4627 -179.8694 -179.3662 0.3016 -179.8731 -0.0201 0.1723 -179.9747 -0.2278 179.918 179.6118 -0.2423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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 50 50 50 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= 22366 NPrTT= 113689 LenC2= 17820 LenP2D= 53542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 8.15D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00244 0.00274 0.00477 0.00577 0.00777 0.00801 0.01109 0.01230 0.01391 0.01591 0.01651 0.01774 0.01853 0.01906 0.02028 0.02044 0.02055 0.02065 0.02082 0.02092 0.02101 0.02106 0.02109 0.02112 0.02118 0.02118 0.02121 0.02123 0.02144 0.02170 0.02287 0.02615 0.03098 0.03541 0.04231 0.04340 0.04571 0.04813 0.04963 0.05134 0.05425 0.05492 0.05597 0.06207 0.06270 0.08380 0.08493 0.08585 0.08825 0.08928 0.09259 0.10314 0.10893 0.11524 0.11667 0.12564 0.13178 0.13703 0.14733 0.14908 0.15507 0.15549 0.15928 0.15996 0.16000 0.16001 0.16022 0.16033 0.16078 0.16427 0.17451 0.17845 0.18316 0.19381 0.20521 0.21850 0.21975 0.22024 0.22233 0.22767 0.23444 0.23615 0.24186 0.24872 0.24915 0.25015 0.25159 0.25286 0.26524 0.27451 0.27710 0.28661 0.29926 0.31075 0.31535 0.31980 0.32067 0.32143 0.32239 0.32406 0.32427 0.32497 0.32547 0.32738 0.33137 0.33214 0.33256 0.33306 0.33644 0.34005 0.34405 0.34648 0.34666 0.34737 0.34777 0.34886 0.34940 0.34969 0.35017 0.35157 0.36178 0.36974 0.38041 0.38891 0.39340 0.40106 0.41633 0.41857 0.42668 0.43615 0.45126 0.45325 0.45470 0.45890 0.45919 0.46291 0.47216 0.50327 0.51699 0.54272 0.63980 0.77387 1.09697 RFO could not converge Lambda in 999 iterations. 1 2 0.00000839 0.00000000 0.00000000 0.00000000 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 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 3.71617 2.78199 2.78433 2.40511 2.78894 2.80686 2.80703 2.58422 2.80137 2.71218 2.55645 2.93017 2.11168 2.08698 2.90649 2.11507 2.09041 2.90552 2.08976 2.11416 2.07956 2.07969 2.10027 2.08350 2.08336 2.10021 2.79184 2.63583 2.80664 2.71283 2.81657 2.06493 2.69244 2.69504 2.69053 2.68496 2.66627 2.06341 2.66185 2.07138 2.65109 2.06419 2.66635 2.06750 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2.80136 2.71219 2.55645 2.93017 2.11168 2.08698 2.90649 2.11507 2.09041 2.90552 2.08976 2.11416 2.07956 2.07969 2.10027 2.08350 2.08336 2.10020 2.79184 2.63583 2.80664 2.71283 2.81657 2.06493 2.69244 2.69504 2.69053 2.68496 2.66627 2.06341 2.66185 2.07138 2.65109 2.06419 2.66635 2.06750 2.67095 2.07016 2.67433 2.07035 2.66726 2.66994 2.06934 2.07046 2.06602 1.91231 1.98158 1.98729 1.93070 2.00497 2.21866 2.05871 2.04927 1.92729 1.96181 1.90250 1.90363 1.88529 1.88126 1.91954 1.93912 1.91391 1.90526 1.90505 1.88028 1.91414 1.90107 1.95021 1.90929 1.90083 1.88783 1.94485 1.89479 1.86085 1.89719 1.94060 1.92510 1.93994 1.91482 1.84137 1.91113 1.93996 1.91559 1.93981 1.84155 1.91390 1.94147 1.90994 1.91620 2.07437 2.21627 1.99253 2.05981 2.10263 2.12074 2.11133 2.02438 2.14743 2.13428 2.07261 2.07573 2.12555 2.09413 2.06332 2.08349 2.12910 2.07058 2.10356 2.08107 2.09849 2.11316 2.09285 2.07644 2.08901 2.07429 2.11989 2.10511 2.10919 2.06885 2.10539 2.08373 2.09405 2.09641 2.09059 2.09610 2.07488 2.07574 2.13256 2.11025 2.09165 2.08128 2.08425 2.10053 2.09833 2.05885 2.11198 2.11236 1.01325 -1.10300 3.11786 -1.02030 -3.12677 1.09374 1.47073 -0.65941 -2.74399 -2.58215 1.57090 -0.51368 -3.02890 1.14280 -0.93383 0.99500 -1.11649 3.09007 3.02815 0.93911 -1.14549 -0.99880 -3.08784 1.11075 -3.12110 -0.02498 1.69251 -2.50184 -0.42791 -1.40803 0.68079 2.75473 -3.11397 0.02275 -0.01908 3.11764 0.00058 -3.13072 -3.07842 1.11736 -1.00504 -0.91438 -3.00179 1.15899 1.12582 -0.96158 -3.08398 -1.00563 1.11277 -3.05103 1.12607 -3.03871 -0.91933 -3.10606 -0.98766 1.13173 1.01627 3.06276 -1.10010 3.10027 -1.13642 0.98390 -1.12287 0.92362 3.04394 3.13956 -0.00033 0.00331 -3.13659 -0.02539 3.07961 3.11449 -0.06371 -0.50032 2.66198 2.64303 -0.47786 0.02446 -3.08047 -3.12817 0.05009 0.10805 -3.02956 -3.02301 0.12255 -3.09580 0.05778 0.02544 -3.10417 3.10223 -0.08102 -0.01939 3.08054 -3.13983 0.00098 -0.00208 3.13873 -3.14126 0.00943 0.00428 -3.12822 -0.01369 3.13436 3.11580 -0.01933 0.00136 3.12864 -3.09896 0.02833 3.14122 -0.00196 0.00043 3.14044 -0.00251 -3.14139 3.13020 -0.00868 -0.00483 -3.13336 3.13026 0.00174 0.01096 3.13950 -3.11628 0.01226 -3.13944 0.00100 0.00373 -3.13901 -0.00148 3.14126 3.13742 -0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.000042 0.000008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.177685e-11 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 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 25 11 12 13 7 8 9 6 10 13 15 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 14 16 17 16 18 41 19 20 21 22 23 42 24 43 25 44 26 45 27 46 27 47 28 28 48 49 50 1.9665 1.4722 1.4734 1.2727 1.4758 1.4853 1.4854 1.3675 1.4824 1.4352 1.3528 1.5506 1.1175 1.1044 1.538 1.1192 1.1062 1.5375 1.1059 1.1188 1.1005 1.1005 1.1114 1.1025 1.1025 1.1114 1.4774 1.3948 1.4852 1.4356 1.4905 1.0927 1.4248 1.4262 1.4238 1.4208 1.4109 1.0919 1.4086 1.0961 1.4029 1.0923 1.411 1.0941 1.4134 1.0955 1.4152 1.0956 1.4115 1.4129 1.095 1.0956 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 7 7 8 6 6 10 5 4 4 4 10 10 29 4 4 4 11 11 31 4 4 4 12 12 33 5 5 5 7 7 35 2 2 2 8 8 37 2 2 2 9 9 39 3 3 5 13 13 16 6 6 16 14 14 15 14 14 19 15 15 21 17 17 23 17 17 24 18 18 25 18 18 26 19 19 27 20 20 27 1 1 21 22 22 28 23 23 24 25 25 26 2 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 12 8 9 9 10 13 13 15 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 9 39 40 39 40 40 5 14 14 16 17 17 16 18 18 15 41 41 19 20 20 21 22 22 23 42 42 24 43 43 25 44 44 26 45 45 27 46 46 27 47 47 21 28 28 28 48 48 24 49 49 26 50 50 109.567 113.5365 113.8632 110.6208 114.8762 127.12 117.9553 117.4145 110.4254 112.4035 109.0049 109.0701 108.019 107.7883 109.9813 111.1036 109.6588 109.1635 109.1516 107.7318 109.6723 108.9232 111.7387 109.3942 108.9095 108.1648 111.4314 108.5634 106.6191 108.7011 111.1884 110.3003 111.1504 109.7112 105.5029 109.4999 111.1517 109.7554 111.1431 105.5132 109.6585 111.238 109.4314 109.7899 118.8527 126.9828 114.1638 118.0184 120.4721 121.5095 120.9699 115.9883 123.039 122.2853 118.7519 118.9303 121.7849 119.9852 118.2196 119.3753 121.9887 118.6356 120.5255 119.2366 120.2344 121.0754 119.9114 118.971 119.6914 118.8478 121.4608 120.6139 120.8478 118.5363 120.6297 119.3892 119.9801 120.1153 119.782 120.0976 118.8821 118.9313 122.1866 120.9084 119.8428 119.2486 119.4189 120.3512 120.2256 117.9635 121.0073 121.0291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 12 12 12 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 10 13 6 6 6 13 13 13 6 6 10 10 5 5 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 4 4 4 33 33 33 34 34 34 3 3 5 5 13 13 17 17 13 13 16 16 6 6 18 18 6 6 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 42 42 17 17 43 43 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 21 21 22 22 48 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 11 11 11 12 12 12 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 10 10 10 13 13 13 13 15 15 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 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 8 37 38 9 39 40 10 29 30 10 29 30 11 31 32 11 31 32 12 33 34 12 33 34 15 15 7 35 36 7 35 36 3 14 3 14 16 18 5 35 36 5 35 36 5 35 36 2 37 38 2 37 38 2 37 38 2 39 40 2 39 40 2 39 40 16 17 16 17 15 41 15 41 19 20 19 20 14 41 14 41 21 22 21 22 23 42 23 42 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 27 47 27 47 1 28 1 28 28 48 28 48 24 49 24 49 23 49 23 49 26 50 26 50 25 50 25 58.0547 -63.1971 178.6401 -58.4589 -179.1506 62.667 84.2663 -37.7815 -157.2193 -147.9464 90.0058 -29.432 -173.5431 65.4775 -53.5046 57.0092 -63.9701 177.0477 173.5004 53.8069 -65.6317 -57.2268 -176.9203 63.6411 -178.8255 -1.431 96.9737 -143.3451 -24.5177 -80.6744 39.0068 157.8341 -178.4172 1.3037 -1.0933 178.6276 0.0332 -179.3773 -176.3805 64.0199 -57.5847 -52.3904 -171.9899 66.4055 64.5049 -55.0946 -176.6992 -57.6185 63.757 -174.811 64.5189 -174.1055 -52.6736 -177.9641 -56.5886 64.8434 58.2279 175.4834 -63.0312 177.6327 -65.1119 56.3736 -64.3358 52.9196 174.4051 179.8834 -0.0191 0.1895 -179.7131 -1.4545 176.4484 178.4471 -3.65 -28.6664 152.52 151.4345 -27.3792 1.4014 -176.4979 -179.2307 2.87 6.191 -173.5812 -173.206 7.0218 -177.3761 3.3103 1.4577 -177.8559 177.7447 -4.6423 -1.1108 176.5022 -179.8992 0.0562 -0.1193 179.8361 -179.9811 0.5401 0.2451 -179.2338 -0.7845 179.5856 178.5223 -1.1076 0.0777 179.2581 -177.5573 1.6231 179.9788 -0.1121 0.0245 179.9337 -0.1437 -179.9883 179.347 -0.4976 -0.2768 -179.528 179.3509 0.0997 0.6278 179.8799 -178.5499 0.7022 -179.8769 0.0574 0.214 -179.8517 -0.0848 179.981 179.7608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.15829999999966 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.276350 0.000000 8.971814 7.051506 0.000000 9.248518 2.853113 4.327640 0.000000 6.889530 6.596065 2.281099 3.765623 0.000000 5.649993 7.220987 3.530780 4.531894 1.340969 0.000000 8.571855 4.263827 3.142077 1.496002 2.495379 3.357404 0.000000 8.987632 2.448463 5.573470 1.499646 4.537514 4.930692 2.473425 0.000000 10.729706 2.450936 4.796652 1.499096 4.862948 5.797168 2.476500 2.458801 0.000000 7.491687 5.223658 2.763647 2.425414 1.499131 2.398708 1.544404 3.311480 3.637417 0.000000 9.939035 1.442211 6.769523 2.463594 5.878225 6.299891 3.811118 1.537191 2.873883 4.513531 0.000000 11.501474 1.442462 6.163861 2.463320 6.127718 6.982854 3.813266 2.871895 1.537394 4.753065 2.395572 0.000000 7.876056 7.383149 1.215858 4.547721 1.447066 2.474662 3.193388 5.562537 5.314031 2.548296 6.886949 6.694213 0.000000 7.615737 8.741812 2.424541 5.912188 2.453841 2.833337 4.488462 6.790875 6.700314 3.850388 8.187818 8.115875 1.476143 0.000000 5.356254 8.484331 4.024999 5.780676 2.302171 1.332255 4.497322 6.175202 6.968478 3.638875 7.584933 8.228393 2.817139 2.430868 0.000000 6.465030 9.207868 3.607714 6.408063 2.750360 2.432602 4.998255 7.038264 7.394886 4.248376 8.475245 8.767130 2.457357 1.362557 1.446483 0.000000 8.847972 9.741019 2.939219 6.961980 3.806830 4.307750 5.554536 7.967177 7.528075 5.072915 9.338814 8.977905 2.528007 1.474758 3.806592 2.485065 0.000000 4.173892 9.338346 5.503883 6.801935 3.645366 2.406995 5.632556 6.930171 8.086628 4.798198 8.299443 9.263789 4.297733 3.781173 1.480739 2.538799 5.023744 0.000000 9.748668 9.958625 2.921247 7.238537 4.407462 5.159815 5.967132 8.422155 7.648726 5.439727 9.674203 9.027973 3.010403 2.501275 4.869995 3.662193 1.405185 6.157189 0.000000 9.324576 10.700712 4.181876 7.977910 4.873616 5.160586 6.517854 8.877202 8.503371 6.200084 10.312587 10.001631 3.718759 2.493711 4.416938 3.015744 1.406117 5.389411 2.429233 0.000000 2.862711 9.567036 6.292791 7.164030 4.269385 2.986557 6.198716 7.175524 8.560648 5.171224 8.396521 9.579233 5.138135 4.815725 2.499354 3.663775 6.097870 1.404122 7.084759 6.601477 0.000000 4.694042 10.167336 6.350634 7.709089 4.683543 3.535467 6.477142 7.746192 8.915812 5.882329 9.170134 10.153298 5.149622 4.397279 2.495748 3.096011 5.425885 1.404494 6.710720 5.431469 2.434783 0.000000 10.951944 11.092656 4.153885 8.452169 5.786852 6.524718 7.206097 9.675429 8.716920 6.784594 10.908558 10.091875 4.370006 3.780264 6.144652 4.838619 2.426954 7.356407 1.396648 2.798137 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4.202784 8.458157 8.764781 2.462557 1.394820 1.435567 0.000000 9.249384 9.887100 3.007750 7.019364 3.827153 4.361862 5.648746 8.042855 7.671694 5.068294 9.384037 9.068214 2.571758 1.485209 3.844398 2.513318 0.000000 4.255036 9.297865 5.609729 6.787653 3.669784 2.412188 5.566317 6.849728 7.988903 4.809995 8.291254 9.238600 4.346713 3.854517 1.490467 2.572057 5.084627 0.000000 10.372165 10.057854 2.914418 7.256310 4.450678 5.269700 6.032387 8.433905 7.790780 5.434635 9.642217 9.088176 3.048192 2.542648 4.989633 3.768278 1.424777 6.313921 0.000000 9.614580 10.987991 4.351655 8.148353 4.933305 5.206345 6.723902 9.106614 8.749236 6.262253 10.510585 10.203434 3.824122 2.521302 4.396146 2.983001 1.426156 5.361797 2.446536 0.000000 2.915535 8.905853 6.362124 6.672379 4.150461 2.784921 5.669716 6.432097 7.962074 4.936908 7.779345 9.065095 5.164768 4.993231 2.516044 3.844862 6.335561 1.423766 7.483612 6.732925 0.000000 4.766217 10.633821 6.537017 8.105722 4.865957 3.726374 6.821869 8.206765 9.238194 6.122364 9.669167 10.543847 5.268686 4.422413 2.546354 3.029427 5.360321 1.420821 6.685109 5.273265 2.446376 0.000000 11.636186 11.272465 4.208445 8.530560 5.854997 6.640292 7.337070 9.760279 8.942527 6.818560 10.940410 10.223367 4.445100 3.832064 6.252205 4.934364 2.462279 7.494527 1.410930 2.816257 8.735118 7.690144 0.000000 10.968236 12.104949 5.304425 9.297438 6.229317 6.590758 7.912309 10.343668 9.784121 7.493095 11.709020 11.221404 5.008915 3.820450 5.792020 4.368043 2.468170 6.715194 2.827455 1.408590 8.103533 6.505162 2.442437 0.000000 1.966513 9.928366 7.754226 7.891122 5.552835 4.186696 6.964381 7.489209 9.169018 6.294049 8.768799 10.219018 6.542944 6.260094 3.802524 5.012663 7.525885 2.444167 8.727708 7.764982 1.402895 2.799714 9.923452 9.091092 0.000000 4.238786 11.496493 7.908132 9.132550 6.112264 4.869696 7.931563 9.052681 10.294984 7.262197 10.473074 11.546661 6.636298 5.832434 3.836845 4.438884 6.746310 2.459958 8.071976 6.565706 2.821906 1.410970 9.037809 7.727198 2.420453 0.000000 11.915047 12.244171 5.253835 9.476321 6.624686 7.214767 8.189506 10.646837 9.880307 7.740330 11.913190 11.239246 5.267070 4.339294 6.598169 5.185090 2.854787 7.676054 2.453670 2.446893 9.016326 7.621676 1.413405 1.415197 10.094124 8.894693 0.000000 2.923158 11.193034 8.463748 9.057629 6.421609 5.076801 8.014362 8.753337 10.283543 7.356908 10.084910 11.418073 7.204872 6.644798 4.350553 5.285561 7.734819 2.860289 9.017571 7.726360 2.463704 2.456633 10.089905 8.958614 1.411451 1.412870 10.072438 0.000000 7.047080 4.643561 3.881084 2.164234 2.698012 3.085047 1.117454 2.631025 3.029236 2.187517 4.124489 4.383666 3.568240 4.591367 4.141712 4.791157 5.794392 5.055622 6.410201 6.692743 5.101903 6.266594 7.710147 7.943756 6.318824 7.292767 8.402227 7.335840 0.000000 8.572848 4.796222 2.701152 2.111708 2.771858 3.805949 1.104380 3.385988 2.530019 2.164109 4.577232 3.991233 2.989756 4.260854 4.775878 4.968213 5.162900 6.018349 5.415064 6.233324 6.345686 7.160108 6.632053 7.311823 7.673787 8.363742 7.494519 8.610444 1.795103 0.000000 7.389443 2.773282 6.060120 2.157791 4.843899 5.022607 2.808407 1.119248 2.750292 3.803804 2.179104 3.312329 5.906895 7.031665 6.214995 7.125710 8.277991 6.807431 8.801486 9.213655 6.361790 8.095630 10.110535 10.467749 7.326668 8.867723 10.883687 8.543247 2.526747 3.650121 0.000000 6.674258 3.429296 5.556291 2.129645 4.099723 4.248722 2.688174 1.106197 3.402633 2.903100 2.169241 3.857912 5.331872 6.515289 5.564626 6.568777 7.853464 6.170085 8.314419 8.923089 5.628967 7.563103 9.689089 10.213523 6.657700 8.349388 10.565665 7.971309 2.784804 3.750326 1.797374 0.000000 10.248858 3.431628 4.444991 2.120090 4.901119 5.930896 2.684668 3.396248 1.105851 3.856460 3.859757 2.171665 5.099242 6.438720 7.012289 7.239280 7.170450 8.199323 7.133275 8.270755 8.350194 9.393304 8.197396 9.199337 9.627604 10.545826 9.175240 10.671608 3.407677 2.287082 3.762534 4.230163 0.000000 9.582698 2.767899 5.487698 2.165429 5.297549 5.992167 2.824594 2.756811 1.118764 4.307430 3.313524 2.174983 5.797950 7.006513 7.071712 7.530574 7.907429 8.027480 8.159707 8.850969 7.998770 9.210059 9.284611 9.892701 9.138924 10.214767 10.099323 10.201721 2.974770 2.833061 2.591389 3.774036 1.801646 0.000000 7.995859 5.445860 2.448028 2.754141 2.108852 3.240762 2.170142 3.719299 3.869477 1.100457 4.711016 4.821667 2.630193 4.054529 4.372684 4.696224 5.118160 5.623910 5.193997 6.438593 5.826166 6.892880 6.530849 7.556454 7.191318 8.081059 7.603251 8.231783 3.086801 2.444757 4.486175 3.492873 3.751005 4.627390 0.000000 6.332052 5.231599 3.773407 2.740909 2.083729 2.428787 2.202043 2.961118 4.193550 1.100524 4.156211 5.090046 3.361001 4.510819 3.767751 4.622146 5.867443 4.664284 6.316041 7.014174 4.487828 6.058304 7.718508 8.298113 5.765636 7.054643 8.613118 6.951153 2.579310 3.090561 3.597053 2.291671 4.520648 4.729357 1.806241 0.000000 8.926049 2.122787 6.651929 2.755508 5.896325 6.403804 4.091635 2.177627 3.288751 4.441117 1.111416 2.681414 6.854863 8.236976 7.754462 8.577252 9.407243 8.517659 9.545984 10.621446 8.025211 9.924515 10.837605 11.792182 9.056467 10.766644 11.898353 10.393251 4.622370 4.821665 3.098565 2.479046 4.079077 4.003139 4.451107 4.081665 0.000000 8.410575 2.061686 7.675793 3.440246 6.564746 6.785853 4.653795 2.192026 3.853996 5.253046 1.102541 3.333817 7.677790 8.939920 8.084835 9.073802 10.203816 8.612789 10.550935 11.284467 7.937778 9.979612 11.875527 12.528015 8.787422 10.657018 12.807399 10.132539 4.771339 5.497153 2.482313 2.553472 4.891860 4.097868 5.597825 4.769724 1.810860 0.000000 11.387990 2.062827 6.939535 3.437546 7.083313 7.923603 4.657299 3.853987 2.192600 5.821823 3.333617 1.102464 7.527130 8.891472 9.120441 9.563364 9.708222 10.132604 9.677788 10.797348 10.006066 11.399077 10.731842 11.745879 11.153155 12.414437 11.724655 12.320598 5.157254 4.656807 4.103488 4.892756 2.559437 2.480350 5.758433 6.126948 3.665951 4.113159 0.000000 10.719005 2.123169 6.136010 2.742334 6.235075 7.134565 4.082274 3.274761 2.176265 4.837442 2.676467 1.111381 6.742351 8.193872 8.404916 8.879352 9.075412 9.457968 8.962520 10.301259 9.300736 10.792573 10.085478 11.287036 10.495022 11.832764 11.197205 11.716893 4.853496 4.245240 3.993794 4.067450 2.479709 3.094954 4.562257 5.044074 2.468994 3.664803 1.811152 0.000000 7.027835 10.293704 4.586765 7.468373 3.812162 3.398799 6.037428 8.052651 8.429939 5.293255 9.520864 9.833898 3.456607 2.146119 2.184616 1.092715 2.715128 2.792743 4.048411 2.678277 4.196661 2.701535 4.990911 3.967693 5.151043 4.054989 4.967793 5.128451 5.795828 5.997414 8.124371 7.600585 8.269660 8.532583 5.767800 5.675036 9.655019 10.107901 10.613129 9.963669 0.000000 10.347373 9.363525 2.265525 6.612828 4.090856 5.100082 5.515189 7.836668 7.156612 4.846784 8.946515 8.360216 2.728678 2.758559 5.086667 4.078143 2.177601 6.495968 1.091910 3.436539 7.525386 7.069792 2.175891 3.919131 8.835229 8.465552 3.442391 9.281093 6.060511 4.911831 8.316507 7.728425 6.472938 7.649184 4.425827 5.741710 8.761439 9.889952 8.973450 8.137187 4.580414 0.000000 8.969218 11.065561 4.870931 8.256444 4.988054 4.996273 6.790947 9.079215 8.907379 6.386271 10.544628 10.396236 4.121681 2.737239 4.014188 2.705714 2.189631 4.755921 3.444383 1.096129 6.154192 4.490119 3.911598 2.163642 7.077334 5.718624 3.432816 6.925919 6.582267 6.406957 9.076493 8.858559 8.542169 8.906523 6.738631 7.045278 10.741850 11.240237 11.007455 10.584235 2.172999 4.349033 0.000000 3.027760 7.942285 6.008312 5.803436 3.693278 2.409986 4.943909 5.468267 7.148480 4.195686 6.762281 8.159332 4.912678 5.059195 2.703638 4.132883 6.497207 2.172789 7.522982 7.095309 1.092323 3.432582 8.850414 8.491175 2.181941 3.914198 9.286755 3.456279 4.442325 5.741208 5.472017 4.606059 7.605175 7.249349 5.099341 3.592135 6.978617 6.906358 9.132713 8.365621 4.718692 7.412689 6.636370 0.000000 5.859913 11.113497 6.370934 8.469435 5.043933 4.116569 7.098817 8.740975 9.516620 6.424822 10.232630 10.890634 5.143634 4.048929 2.790387 2.715755 4.727094 2.193143 6.081980 4.421805 3.448010 1.094072 6.955280 5.568180 3.893422 2.159336 6.745808 3.434488 6.600488 7.275294 8.646890 8.176815 9.552246 9.487204 7.110815 6.532258 10.474504 10.631870 11.701667 11.126909 2.039626 6.608427 3.583396 4.349683 0.000000 12.503583 11.560700 4.632758 8.911470 6.509460 7.411554 7.834001 10.208514 9.243819 7.316175 11.287693 10.430935 5.098283 4.709657 7.143302 5.883885 3.449767 8.431372 2.169754 3.911720 9.622386 8.694738 1.095484 3.437058 10.843095 10.048100 2.178355 11.065749 8.326582 7.082979 10.635502 10.177854 8.419301 9.664765 6.879069 8.234765 11.108340 12.266906 10.896822 10.204840 6.007192 2.498438 5.006958 9.666599 7.991948 0.000000 11.379979 12.966493 6.322738 10.180518 7.099173 7.331723 8.769161 11.179613 10.646915 8.406119 12.580754 12.113628 5.954328 4.692212 6.416332 5.025324 3.456758 7.169515 3.922873 2.171975 8.583995 6.760180 3.437570 1.095584 9.457386 7.868484 2.181313 9.173426 8.703464 8.181844 11.228408 11.049393 10.087953 10.677240 8.543723 9.181497 12.717655 13.367648 12.614401 12.235351 4.449437 5.014400 2.483857 9.075556 5.744086 4.346061 0.000000 5.092761 12.527955 8.681972 10.137342 7.032351 5.847242 8.895030 10.098197 11.259745 8.247918 11.534334 12.547583 7.420128 6.467011 4.718214 5.088736 7.202440 3.449597 8.543180 6.820594 3.916954 2.174329 9.383244 7.853073 3.414680 1.095050 9.085350 2.169614 8.245859 9.259684 9.885256 9.420690 11.470841 11.147499 9.041840 8.096269 11.840266 11.724787 13.391596 12.847209 4.502440 9.043161 5.913570 5.009241 2.478586 10.415843 7.849593 0.000000 12.959992 13.200266 6.248613 10.472315 7.709308 8.310071 9.213012 11.676836 10.807759 8.795983 12.919290 12.146893 6.338397 5.434879 7.674947 6.253913 3.950428 8.714915 3.446384 3.440267 10.071033 8.584712 2.182463 2.182734 11.117525 9.816123 1.095642 11.035138 9.440636 8.474101 11.913545 11.624313 10.053367 11.020586 8.617554 9.683376 12.893867 13.832394 12.583977 12.090966 5.971315 4.347585 4.335859 10.367062 7.663886 2.514448 2.516185 9.932824 0.000000 3.029201 12.015477 9.555327 10.003101 7.493827 6.140702 9.012654 9.603922 11.227285 8.381997 10.887936 12.322200 8.297561 7.725737 5.443775 6.357934 8.784329 3.953568 10.075196 8.711721 3.452810 3.450800 11.118201 9.903536 2.185718 2.187230 11.049520 1.093293 8.301190 9.640199 9.350857 8.805566 11.661838 11.113274 9.266061 7.921552 11.216703 10.853203 13.222382 12.641958 6.141740 10.357146 7.875782 4.359163 4.337735 12.101460 10.053144 2.511546 11.986742 0.000000 0.1069169 0.0900492 0.0500771 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= 303 304 304 304 304 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22366 NPrTT= 113689 LenC2= 17763 LenP2D= 53307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 7.78D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1177.58304642815 -1177.34135008549 0.241696342660 -1177.83496827655 -0.493618191061 -1177.94767625817 -0.112707981621 -1178.02020796457 -0.072531706402 -1178.03154557870 -0.011337614127 -1178.03297109143 -0.001425512724 -1178.03311357364 -0.000142482210 -1178.03315987018 -0.000046296540 -1178.03316337882 -0.000003508649 -1178.03316379205 -0.000000413225 -1178.03316384273 -0.000000050676 -1178.03316385188 -0.000000009151 -1178.03316385351 -0.000000001636 -1178.03316385367 -0.000000000157 -1178.03316385377 -0.000000000099 -1178.03316385 16 1.164327101720e+03 -7.460845084820e+03 2.756794096666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339425 IEndB= 339425 NGot= 939524096 MDV= 939307262 LenX= 939307262 LenY= 939201196 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. -1.22488417e+00 2.67145651e-02 7.49859890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004842419 0.012732875 -0.013693674 0.015536589 -0.001205134 0.011313236 0.022533591 -0.074194171 -0.009531278 -0.002464454 -0.004184311 0.020194196 0.002990502 -0.005593723 -0.005004923 0.007949326 0.022596082 -0.003734671 0.001658846 -0.005675358 -0.010834168 -0.001365383 0.003326124 -0.013091393 -0.000917898 -0.003335083 -0.012373799 -0.008880381 -0.005089305 -0.004170820 0.002273777 0.008890642 0.006056425 0.000842361 -0.009537603 0.005720797 -0.011112519 0.065372740 0.003938209 0.004428218 -0.022952042 -0.002580055 -0.015663641 -0.003621637 0.004511140 0.006344952 0.026716152 0.004970017 0.008073664 0.007535201 -0.000718856 0.004224216 -0.009619012 -0.000746390 0.006977386 -0.004828486 -0.007925892 -0.003237946 0.003973507 0.002568965 0.005642136 -0.001802864 -0.005412837 -0.004627831 -0.003929146 0.003662646 0.000564664 -0.007111686 -0.006983888 -0.007100397 0.002203417 0.007967466 0.000555790 -0.002128050 0.000919918 -0.005238691 0.002241100 0.008559727 -0.007526503 -0.007796018 0.001141804 -0.003954784 0.010742196 0.003380539 0.002381024 0.003282603 -0.000063023 0.004800331 0.004222837 -0.003507139 -0.000195546 -0.002883225 0.003082620 0.001306818 -0.001810557 0.000495037 0.001840668 0.002832513 0.000951824 0.000761572 0.002059035 0.003459489 0.000237729 0.002657511 0.008588467 -0.008737025 -0.003574230 0.005697010 -0.003525623 0.003588350 -0.004277864 -0.004117142 0.005556330 -0.003045548 -0.004791640 -0.004674788 -0.003610015 -0.003967994 -0.002586657 -0.004530278 -0.001515760 -0.000647978 -0.000855065 -0.000204391 0.000353091 -0.000137422 0.000894192 0.004141197 0.003454052 0.000042327 -0.000583395 -0.000264803 -0.000593879 -0.003013229 0.002735421 -0.000108135 -0.003147985 -0.002640193 -0.003030599 0.000161365 0.003593671 -0.001373394 0.001669586 0.002531815 -0.003269964 -0.003587427 0.000780301 -0.000181580 0.002258643 -0.000540799 0.074194171 0.010515752 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.05378059174 -1178.05378059200 -0.000000000256 -1178.05378059172 0.000000000278 -1178.05378059250 -0.000000000782 -1178.05378059252 -0.000000000022 -1178.05378059254 -0.000000000015 -1178.05378059 6 1.163383530376e+03 -7.433410578813e+03 2.743497253042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 339425 IEndB= 339425 NGot= 939524096 MDV= 939307262 LenX= 939307262 LenY= 939201196 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.21431 0.78593 1.15167 1.17013 1.33776 0.36420 0.37494 0.53967 0.01710 0.02142 0.02099 1.13243 0.85935 0.95022 0.90160 1.17096 0.97302 1.25609 0.40375 0.17779 0.42204 1.13251 0.85918 0.96983 0.87072 1.25916 1.06211 1.05808 0.41381 0.25980 0.39375 1.15937 0.83095 0.82730 0.74629 0.89327 0.93407 1.19051 0.06253 0.06776 0.38264 1.15936 0.83083 0.83856 0.74122 1.00037 0.92360 1.09558 0.18203 0.04635 0.39130 1.15992 0.82999 0.89908 0.81092 1.06817 0.91256 0.87853 0.15359 0.06933 0.25814 1.17433 0.81420 0.73439 0.62986 0.79416 0.96050 0.88020 0.01548 0.21213 0.13403 1.17433 0.81419 0.73431 0.61029 0.87272 0.82817 0.93589 0.06199 0.10840 0.19843 1.17433 0.81421 0.73487 0.60961 0.87984 0.86772 0.88701 0.08481 0.13866 0.16097 1.17434 0.81409 0.74126 0.62967 0.73431 0.98534 0.91404 0.04946 0.18801 0.13344 1.17441 0.81415 0.74446 0.61384 0.86611 0.84133 0.87919 0.10772 0.12890 0.14861 1.17441 0.81414 0.74482 0.61117 0.85620 0.77287 0.95680 0.10223 0.09466 0.18641 1.17447 0.81383 0.77956 0.28252 0.89147 0.83131 0.78460 0.08561 0.05130 0.17177 1.17436 0.81374 0.75055 0.50382 0.89132 0.93079 0.77150 -0.07927 -0.16362 0.22642 1.17430 0.81384 0.75861 0.42166 0.85739 0.92981 0.81136 0.04798 -0.05835 0.21273 1.17433 0.81380 0.74721 0.59193 0.94059 0.92112 0.76648 0.17108 -0.00111 0.23116 1.17435 0.81384 0.75108 0.47210 0.86498 0.89443 0.84408 -0.02695 -0.11267 -0.00925 1.17437 0.81384 0.75563 0.45303 0.90758 0.89463 0.79713 -0.20641 -0.10315 0.15813 1.17440 0.81396 0.75584 0.57496 0.90453 0.87403 0.82597 0.14453 0.06965 0.22263 1.17438 0.81399 0.75157 0.55891 0.86845 0.90397 0.83865 0.11062 0.18904 0.18315 1.17435 0.81394 0.75172 0.56214 0.93727 0.89942 0.78758 0.20433 -0.04272 0.20861 1.17435 0.81402 0.74941 0.56264 0.90398 0.92938 0.78677 0.13804 0.09337 0.22608 1.17441 0.81412 0.75483 0.53129 0.87007 0.90758 0.82816 0.03176 0.16525 0.16187 1.17441 0.81412 0.75386 0.53180 0.88465 0.88482 0.83770 0.16193 0.01199 0.18760 1.17453 0.81394 0.74589 0.69120 0.83536 0.86597 0.82092 0.02863 -0.00417 0.23926 1.17441 0.81409 0.75508 0.52893 0.91486 0.91357 0.77693 0.14534 -0.01710 0.23077 1.17443 0.81414 0.75735 0.53557 0.88284 0.89616 0.81775 0.13441 0.10460 0.11797 1.17440 0.81408 0.75644 0.53141 0.87838 0.95127 0.78184 -0.02736 0.15948 0.18895 0.51111 0.28882 0.51316 0.23466 0.50919 0.29177 0.51509 0.27877 0.51352 0.26636 0.50999 0.29705 0.50689 0.23901 0.51349 0.24670 0.51202 0.29472 0.51565 0.26911 0.51568 0.26982 0.51185 0.29435 0.51604 0.24831 0.50965 0.20289 0.51784 0.25187 0.50819 0.19955 0.51828 0.26188 0.51551 0.25341 0.51591 0.25576 0.51476 0.24949 0.51553 0.25180 0.51196 0.23233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Br O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.001872 -0.247241 -0.278943 -0.094672 -0.209211 -0.040219 -0.349275 -0.338717 -0.352030 -0.363973 -0.318722 -0.313715 0.133566 0.180379 0.030675 -0.356579 0.334017 0.355226 -0.360497 -0.392752 -0.296646 -0.378047 -0.239337 -0.242893 -0.211520 -0.236890 -0.235230 -0.208891 0.200062 0.252182 0.199031 0.206144 0.220120 0.192959 0.254096 0.239812 0.193259 0.215237 0.214497 0.193800 0.235649 0.287456 0.230299 0.292256 0.219847 0.231080 0.228333 0.235758 0.232672 0.255711 0.00000 -1.70648401e+00 -2.33283064e-02 4.37136166e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3374 -0.0593 1.1111 4.4779 -170.7069 -175.1467 -174.2864 -1.4028 -10.4080 2.3174 2.6732 -1.7667 -0.9064 -1.4028 -10.4080 2.3174 -346.3466 -243.0827 -11.8721 -82.0025 -50.3382 15.7002 -17.6044 -69.2265 12.9133 -24.8721 -13656.0414 -10803.9913 -567.0184 369.8827 -180.4202 -82.1220 175.7185 269.6977 -8.2593 -3257.2388 -2087.2829 -1984.7062 -39.5323 46.2373 5.7957 0 -1178.0537806 5.0E-9 1.952E-5 1.9874229,-1.3135254,-0.6738975,-1.0429793,-7.7380854,1.722934 C01 [X(C22H22Br1N3O2)] -1.706484 -0.0233283 0.4371362 @ 0.000008078 0.000008759 0.000008505 0.000000144 -0.000005923 -0.000006550 0.000060033 -0.000004632 -0.000008473 0.000006279 0.000000280 0.000012114 0.000012750 -0.000001896 -0.000007676 -0.000045007 -0.000021570 -0.000024671 -0.000084976 -0.000018801 -0.000003470 0.000022334 0.000044290 -0.000010600 0.000016959 -0.000043003 0.000027134 0.000019182 0.000007860 -0.000005865 -0.000003187 -0.000009238 0.000013858 -0.000008953 0.000024024 0.000000098 -0.000056557 0.000065941 0.000002215 -0.000017529 0.000041844 0.000005814 0.000005360 -0.000022296 0.000016633 0.000067183 -0.000016552 0.000002377 -0.000032190 0.000003255 0.000036610 -0.000017046 -0.000014093 0.000040381 0.000006622 -0.000003840 -0.000028037 0.000020266 0.000015716 -0.000028506 0.000003616 0.000005818 -0.000006880 0.000039619 -0.000001158 -0.000048818 -0.000006290 -0.000011921 -0.000004640 -0.000007173 -0.000006876 0.000001142 0.000009895 -0.000013635 -0.000017401 -0.000008875 -0.000013323 0.000008273 -0.000003045 0.000004684 -0.000001466 -0.000010727 0.000028338 0.000013940 0.000034480 0.000007254 0.000006801 0.000002209 -0.000002409 -0.000009583 -0.000001260 -0.000007919 -0.000001846 0.000009950 -0.000001803 -0.000004141 0.000008686 -0.000003600 -0.000004383 -0.000002385 0.000008732 -0.000008139 0.000004329 -0.000007893 -0.000003233 0.000003910 -0.000010923 0.000009901 0.000001462 -0.000005734 0.000002600 -0.000001914 0.000003982 -0.000007506 -0.000004672 -0.000008637 -0.000004835 0.000001820 0.000000271 -0.000002859 -0.000017153 -0.000040439 0.000011108 -0.000020862 -0.000004520 0.000009179 0.000009101 0.000010023 0.000004650 0.000000281 -0.000001265 0.000010567 -0.000027434 0.000022624 -0.000004348 -0.000004119 0.000002380 -0.000002416 0.000001072 0.000000290 0.000000298 0.000004883 -0.000000289 0.000005630 -0.000000311 -0.000001223 -0.000000355 0.000001162 -0.000000954 0.000006870 418.15829999999966 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000211556 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H22BrN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 418.15829999999966 0 1 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21031.inp" -scrdir="/scratch/" chk=000211556-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 000211556 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 79 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000116 0.000033 0.054441 0.020202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.433485e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2348.4759912203 325 755 325 99 99 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 50 50 50 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 0 0 418.15829999999966 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.878962 0.000000 9.034352 7.169139 0.000000 8.312755 2.901838 4.369131 0.000000 6.719833 6.655915 2.332948 3.797935 0.000000 5.422324 7.218548 3.622912 4.534185 1.367513 0.000000 7.690524 4.315793 3.255192 1.475841 2.506315 3.308159 0.000000 7.578059 2.483310 5.592204 1.485329 4.487725 4.837566 2.476908 0.000000 9.612452 2.483786 4.992729 1.485414 4.936288 5.774946 2.481597 2.442684 0.000000 7.098496 5.296874 2.751319 2.485891 1.482418 2.402748 1.550579 3.222295 3.762478 0.000000 8.629136 1.472165 6.740684 2.476507 5.857472 6.269657 3.816836 1.538047 2.873163 4.474954 0.000000 10.435290 1.473403 6.254001 2.471468 6.198132 7.004170 3.815899 2.868961 1.537535 4.867145 2.406467 0.000000 7.916696 7.465652 1.272729 4.567180 1.435225 2.509755 3.241235 5.548550 5.427477 2.500440 6.859457 6.758332 0.000000 7.892377 8.818229 2.462675 5.924185 2.445085 2.876938 4.518562 6.800577 6.764377 3.813181 8.186826 8.152859 1.477377 0.000000 5.421589 8.501660 4.123056 5.792345 2.324599 1.352814 4.468275 6.132088 6.941522 3.648715 7.592404 8.247179 2.857227 2.478998 0.000000 6.757303 9.230034 3.667887 6.391827 2.721230 2.426866 4.971938 7.003476 7.380686 4.202785 8.458157 8.764782 2.462558 1.394820 1.435567 0.000000 9.249384 9.887100 3.007751 7.019364 3.827153 4.361862 5.648746 8.042855 7.671694 5.068294 9.384037 9.068215 2.571758 1.485209 3.844398 2.513318 0.000000 4.255037 9.297865 5.609729 6.787653 3.669784 2.412189 5.566317 6.849728 7.988903 4.809995 8.291254 9.238601 4.346713 3.854516 1.490467 2.572056 5.084627 0.000000 10.372165 10.057854 2.914418 7.256309 4.450678 5.269699 6.032387 8.433905 7.790779 5.434635 9.642216 9.088176 3.048191 2.542648 4.989632 3.768278 1.424777 6.313920 0.000000 9.614580 10.987991 4.351655 8.148352 4.933305 5.206344 6.723901 9.106614 8.749235 6.262253 10.510584 10.203434 3.824121 2.521301 4.396145 2.983000 1.426156 5.361796 2.446536 0.000000 2.915535 8.905853 6.362123 6.672379 4.150461 2.784921 5.669715 6.432098 7.962073 4.936908 7.779345 9.065095 5.164768 4.993230 2.516044 3.844862 6.335560 1.423766 7.483611 6.732924 0.000000 4.766217 10.633821 6.537017 8.105722 4.865958 3.726374 6.821868 8.206766 9.238194 6.122365 9.669167 10.543847 5.268686 4.422413 2.546355 3.029428 5.360321 1.420821 6.685109 5.273265 2.446376 0.000000 11.636186 11.272466 4.208446 8.530560 5.854997 6.640292 7.337070 9.760280 8.942527 6.818560 10.940410 10.223368 4.445100 3.832064 6.252205 4.934365 2.462280 7.494527 1.410931 2.816258 8.735118 7.690145 0.000000 10.968235 12.104949 5.304425 9.297438 6.229317 6.590758 7.912309 10.343668 9.784120 7.493095 11.709020 11.221405 5.008915 3.820450 5.792020 4.368043 2.468170 6.715194 2.827456 1.408590 8.103532 6.505162 2.442438 0.000000 1.966513 9.928366 7.754226 7.891122 5.552836 4.186697 6.964380 7.489209 9.169017 6.294049 8.768798 10.219018 6.542945 6.260093 3.802524 5.012664 7.525885 2.444168 8.727708 7.764981 1.402895 2.799714 9.923452 9.091092 0.000000 4.238785 11.496493 7.908132 9.132550 6.112264 4.869696 7.931562 9.052681 10.294984 7.262197 10.473074 11.546661 6.636299 5.832434 3.836845 4.438884 6.746310 2.459958 8.071976 6.565706 2.821905 1.410970 9.037810 7.727198 2.420453 0.000000 11.915047 12.244171 5.253835 9.476321 6.624687 7.214768 8.189507 10.646837 9.880307 7.740331 11.913189 11.239247 5.267070 4.339294 6.598169 5.185090 2.854787 7.676054 2.453670 2.446893 9.016326 7.621677 1.413405 1.415197 10.094124 8.894694 0.000000 2.923157 11.193034 8.463749 9.057629 6.421610 5.076802 8.014361 8.753338 10.283542 7.356908 10.084910 11.418073 7.204872 6.644798 4.350554 5.285561 7.734820 2.860289 9.017571 7.726360 2.463704 2.456633 10.089906 8.958614 1.411451 1.412870 10.072438 0.000000 7.047080 4.643561 3.881084 2.164234 2.698012 3.085047 1.117454 2.631025 3.029236 2.187517 4.124488 4.383666 3.568241 4.591368 4.141712 4.791157 5.794392 5.055623 6.410201 6.692743 5.101903 6.266594 7.710147 7.943756 6.318824 7.292767 8.402227 7.335840 0.000000 8.572849 4.796222 2.701152 2.111707 2.771858 3.805949 1.104381 3.385988 2.530018 2.164109 4.577231 3.991233 2.989756 4.260855 4.775878 4.968214 5.162900 6.018349 5.415064 6.233325 6.345686 7.160108 6.632054 7.311824 7.673787 8.363742 7.494520 8.610444 1.795103 0.000000 7.389443 2.773282 6.060120 2.157792 4.843899 5.022607 2.808407 1.119248 2.750292 3.803805 2.179104 3.312329 5.906896 7.031665 6.214995 7.125710 8.277992 6.807431 8.801486 9.213655 6.361790 8.095630 10.110536 10.467749 7.326668 8.867723 10.883688 8.543247 2.526747 3.650121 0.000000 6.674258 3.429295 5.556291 2.129645 4.099723 4.248722 2.688174 1.106198 3.402633 2.903100 2.169241 3.857912 5.331873 6.515289 5.564626 6.568778 7.853465 6.170085 8.314419 8.923089 5.628968 7.563104 9.689090 10.213524 6.657701 8.349388 10.565666 7.971309 2.784805 3.750326 1.797374 0.000000 10.248857 3.431628 4.444991 2.120090 4.901118 5.930895 2.684668 3.396247 1.105851 3.856460 3.859756 2.171666 5.099241 6.438720 7.012289 7.239280 7.170450 8.199322 7.133275 8.270754 8.350193 9.393304 8.197396 9.199337 9.627604 10.545826 9.175239 10.671607 3.407677 2.287081 3.762534 4.230162 0.000000 9.582698 2.767900 5.487698 2.165430 5.297549 5.992167 2.824595 2.756810 1.118764 4.307430 3.313523 2.174983 5.797950 7.006513 7.071712 7.530575 7.907430 8.027480 8.159707 8.850969 7.998769 9.210059 9.284612 9.892701 9.138924 10.214766 10.099323 10.201721 2.974769 2.833061 2.591388 3.774036 1.801647 0.000000 7.995859 5.445860 2.448028 2.754141 2.108851 3.240762 2.170142 3.719299 3.869477 1.100457 4.711016 4.821668 2.630193 4.054529 4.372684 4.696225 5.118161 5.623910 5.193997 6.438593 5.826166 6.892880 6.530849 7.556454 7.191318 8.081059 7.603251 8.231783 3.086801 2.444757 4.486176 3.492873 3.751005 4.627390 0.000000 6.332053 5.231598 3.773407 2.740908 2.083729 2.428787 2.202042 2.961118 4.193549 1.100524 4.156210 5.090046 3.361001 4.510819 3.767751 4.622147 5.867443 4.664284 6.316041 7.014173 4.487828 6.058304 7.718509 8.298113 5.765636 7.054642 8.613118 6.951153 2.579310 3.090561 3.597053 2.291671 4.520647 4.729357 1.806241 0.000000 8.926049 2.122786 6.651928 2.755507 5.896324 6.403803 4.091635 2.177627 3.288750 4.441117 1.111417 2.681414 6.854863 8.236976 7.754461 8.577252 9.407243 8.517658 9.545983 10.621445 8.025211 9.924515 10.837605 11.792182 9.056467 10.766643 11.898353 10.393251 4.622370 4.821664 3.098566 2.479045 4.079076 4.003139 4.451107 4.081664 0.000000 8.410575 2.061686 7.675793 3.440247 6.564746 6.785853 4.653796 2.192026 3.853997 5.253047 1.102542 3.333817 7.677791 8.939921 8.084835 9.073803 10.203817 8.612789 10.550936 11.284467 7.937779 9.979612 11.875528 12.528015 8.787422 10.657018 12.807400 10.132539 4.771340 5.497153 2.482314 2.553472 4.891861 4.097869 5.597825 4.769724 1.810861 0.000000 11.387990 2.062827 6.939535 3.437546 7.083312 7.923602 4.657299 3.853986 2.192601 5.821823 3.333616 1.102463 7.527129 8.891472 9.120441 9.563365 9.708222 10.132604 9.677788 10.797348 10.006066 11.399077 10.731843 11.745879 11.153155 12.414436 11.724655 12.320598 5.157253 4.656807 4.103488 4.892755 2.559438 2.480350 5.758432 6.126947 3.665950 4.113159 0.000000 10.719006 2.123169 6.136010 2.742334 6.235075 7.134565 4.082275 3.274761 2.176265 4.837443 2.676467 1.111381 6.742352 8.193872 8.404916 8.879353 9.075413 9.457969 8.962520 10.301259 9.300736 10.792574 10.085479 11.287036 10.495022 11.832764 11.197205 11.716893 4.853496 4.245240 3.993795 4.067450 2.479710 3.094955 4.562257 5.044074 2.468993 3.664803 1.811151 0.000000 7.027835 10.293704 4.586765 7.468373 3.812163 3.398800 6.037428 8.052652 8.429939 5.293255 9.520864 9.833899 3.456607 2.146118 2.184617 1.092715 2.715128 2.792743 4.048411 2.678276 4.196661 2.701536 4.990911 3.967693 5.151044 4.054990 4.967793 5.128451 5.795829 5.997415 8.124372 7.600585 8.269660 8.532583 5.767800 5.675036 9.655019 10.107902 10.613129 9.963670 0.000000 10.347373 9.363525 2.265524 6.612827 4.090856 5.100081 5.515189 7.836668 7.156611 4.846784 8.946515 8.360216 2.728677 2.758559 5.086666 4.078143 2.177601 6.495967 1.091910 3.436539 7.525385 7.069792 2.175892 3.919132 8.835229 8.465551 3.442392 9.281093 6.060511 4.911832 8.316507 7.728425 6.472938 7.649184 4.425826 5.741710 8.761438 9.889952 8.973450 8.137187 4.580413 0.000000 8.969218 11.065561 4.870931 8.256443 4.988054 4.996273 6.790947 9.079215 8.907378 6.386271 10.544627 10.396236 4.121681 2.737238 4.014188 2.705714 2.189630 4.755920 3.444382 1.096128 6.154191 4.490120 3.911598 2.163642 7.077334 5.718624 3.432817 6.925920 6.582267 6.406957 9.076493 8.858559 8.542169 8.906523 6.738631 7.045278 10.741849 11.240237 11.007455 10.584235 2.172999 4.349033 0.000000 3.027760 7.942284 6.008311 5.803436 3.693278 2.409986 4.943908 5.468267 7.148479 4.195686 6.762281 8.159332 4.912678 5.059194 2.703638 4.132884 6.497206 2.172790 7.522982 7.095308 1.092324 3.432582 8.850415 8.491175 2.181941 3.914198 9.286755 3.456279 4.442325 5.741208 5.472017 4.606059 7.605174 7.249349 5.099340 3.592135 6.978617 6.906358 9.132712 8.365621 4.718693 7.412688 6.636370 0.000000 5.859913 11.113498 6.370934 8.469435 5.043933 4.116569 7.098817 8.740976 9.516620 6.424822 10.232630 10.890635 5.143634 4.048929 2.790387 2.715755 4.727094 2.193143 6.081980 4.421805 3.448010 1.094073 6.955280 5.568180 3.893422 2.159336 6.745808 3.434488 6.600488 7.275295 8.646891 8.176816 9.552245 9.487204 7.110815 6.532258 10.474504 10.631871 11.701667 11.126910 2.039627 6.608427 3.583397 4.349683 0.000000 12.503583 11.560700 4.632758 8.911469 6.509460 7.411554 7.834002 10.208515 9.243819 7.316175 11.287693 10.430936 5.098283 4.709657 7.143301 5.883885 3.449767 8.431372 2.169754 3.911720 9.622385 8.694738 1.095483 3.437058 10.843095 10.048100 2.178354 11.065749 8.326582 7.082979 10.635503 10.177855 8.419301 9.664766 6.879069 8.234765 11.108340 12.266906 10.896822 10.204841 6.007191 2.498438 5.006958 9.666599 7.991948 0.000000 11.379979 12.966494 6.322739 10.180518 7.099174 7.331723 8.769161 11.179613 10.646914 8.406120 12.580754 12.113629 5.954328 4.692213 6.416332 5.025324 3.456758 7.169515 3.922874 2.171976 8.583994 6.760180 3.437571 1.095584 9.457387 7.868484 2.181313 9.173427 8.703465 8.181845 11.228409 11.049394 10.087953 10.677240 8.543723 9.181497 12.717655 13.367649 12.614402 12.235352 4.449437 5.014401 2.483858 9.075556 5.744086 4.346061 0.000000 5.092761 12.527956 8.681973 10.137343 7.032352 5.847243 8.895030 10.098198 11.259745 8.247918 11.534334 12.547584 7.420129 6.467011 4.718215 5.088736 7.202440 3.449597 8.543181 6.820594 3.916954 2.174329 9.383245 7.853073 3.414680 1.095051 9.085351 2.169615 8.245859 9.259685 9.885257 9.420690 11.470841 11.147500 9.041840 8.096269 11.840266 11.724788 13.391596 12.847210 4.502441 9.043161 5.913570 5.009242 2.478586 10.415844 7.849593 0.000000 12.959992 13.200266 6.248614 10.472315 7.709309 8.310072 9.213012 11.676836 10.807759 8.795984 12.919289 12.146894 6.338397 5.434879 7.674948 6.253914 3.950429 8.714915 3.446384 3.440268 10.071033 8.584713 2.182463 2.182734 11.117525 9.816124 1.095642 11.035139 9.440636 8.474102 11.913546 11.624314 10.053366 11.020586 8.617554 9.683376 12.893867 13.832395 12.583977 12.090967 5.971315 4.347586 4.335860 10.367062 7.663886 2.514447 2.516185 9.932825 0.000000 3.029201 12.015477 9.555327 10.003101 7.493828 6.140702 9.012653 9.603923 11.227285 8.381997 10.887936 12.322200 8.297561 7.725736 5.443775 6.357934 8.784328 3.953568 10.075196 8.711720 3.452810 3.450799 11.118201 9.903535 2.185718 2.187229 11.049520 1.093292 8.301190 9.640199 9.350857 8.805566 11.661838 11.113273 9.266061 7.921552 11.216703 10.853203 13.222382 12.641958 6.141740 10.357145 7.875782 4.359163 4.337734 12.101459 10.053144 2.511545 11.986742 0.000000 C22H22BrN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 418.15829999999966 AuxInfo=1/0/N:27,23,24,26,19,20,22,28,7,10,8,9,11,12,21,16,17,18,25,14,15,13,1,6,4,5,3,2/E:(2,3)(5,6)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,27.1/rA:50BrOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s4;s4;s4;s5s7;s2s8;s2s9;s3s5;s13;s6;s14s15;s14;s15;s17;s17;s18;s18;s19;s20;s1s21;s22;s23s24;s25s26;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s23;s24;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1069169 0.0900492 0.0500771 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= 22366 NPrTT= 113689 LenC2= 17763 LenP2D= 53307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 325 RedAO= T EigKep= 7.78D-04 NBF= 325 NBsUse= 325 1.00D-06 EigRej= -1.00D+00 NBFU= 325 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1177.60858732674 -1177.64742576584 -0.038838439097 -1177.54147202045 0.105953745388 -1175.67902482282 1.862447197628 -1177.98137843146 -2.302353608636 -1177.99692457276 -0.015546141306 -1178.04858648676 -0.051661913996 -1178.05187154020 -0.003285053441 -1178.05362290458 -0.001751364379 -1178.05376493690 -0.000142032321 -1178.05377335569 -0.000008418793 -1178.05377513991 -0.000001784214 -1178.05377526763 -0.000000127723 -1178.05377528630 -0.000000018671 -1178.05377528782 -0.000000001517 -1178.05377528810 -0.000000000280 -1178.05377528804 0.000000000059 -1178.05377528810 -0.000000000067 -1178.05377529 18 1.163383481130e+03 -7.433410268000e+03 2.743497020361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 339961 IEndB= 339961 NGot= 939524096 MDV= 939306726 LenX= 939306726 LenY= 939200660 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523267 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= 650000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 152 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 1.06D+03 1.45D+01. AX will form 152 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 4.23D+02 3.94D+00. 150 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 1.11D+00 1.60D-01. 150 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.10D-03 4.12D-03. 110 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.93D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 2.17D-11 2.96D-07. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.78D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 726 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.183 -45.800 368.384 -17.935 -36.117 156.542 785.773 -65.564 656.399 -63.153 -106.554 282.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7697S 2017-11-19T15:18:29.000+01:00 -18.75724 -18.74509 -14.09729 -14.06007 -13.99834 -10.01627 -9.97239 -9.97081 -9.95320 -9.94494 -9.94190 -9.93954 -9.93885 -9.93771 -9.93324 -9.93108 -9.93033 -9.92853 -9.92841 -9.92591 -9.92434 -9.92315 -9.91998 -9.91807 -9.91767 -9.91405 -9.91119 -0.98643 -0.93735 -0.93070 -0.84496 -0.82083 -0.80138 -0.79178 -0.75714 -0.75563 -0.71407 -0.69910 -0.69120 -0.68926 -0.68465 -0.67843 -0.63961 -0.61957 -0.60256 -0.58727 -0.57466 -0.56587 -0.55654 -0.54278 -0.53873 -0.50471 -0.49582 -0.49352 -0.47162 -0.46354 -0.44793 -0.43460 -0.43086 -0.42924 -0.42322 -0.42115 -0.41976 -0.41590 -0.41165 -0.40582 -0.39606 -0.38987 -0.38756 -0.38140 -0.38060 -0.37492 -0.36608 -0.35883 -0.35386 -0.35157 -0.34750 -0.33769 -0.33677 -0.33261 -0.32526 -0.32419 -0.31762 -0.31420 -0.31045 -0.30179 -0.29413 -0.28298 -0.27083 -0.25905 -0.25835 -0.25555 -0.23627 -0.23445 -0.22668 -0.21233 -0.20477 -0.20132 -0.17246 -0.11452 -0.08347 -0.05724 -0.05155 -0.04750 -0.04600 -0.01487 0.03946 0.04304 0.04837 0.05480 0.05539 0.06537 0.07521 0.08436 0.08883 0.09234 0.09478 0.09603 0.10234 0.10705 0.11317 0.11559 0.11967 0.12469 0.13118 0.13217 0.13249 0.13598 0.13940 0.14249 0.14991 0.15326 0.15906 0.16113 0.16588 0.16822 0.17093 0.17838 0.18621 0.18757 0.19306 0.19420 0.19985 0.20089 0.20564 0.20761 0.20796 0.21399 0.21826 0.22114 0.22832 0.23379 0.24160 0.24436 0.25167 0.25219 0.25687 0.26604 0.26819 0.27806 0.28364 0.28860 0.29326 0.30094 0.30365 0.30688 0.31031 0.31573 0.32072 0.32494 0.32614 0.33249 0.33486 0.33736 0.33769 0.34420 0.34976 0.35281 0.35566 0.35799 0.36101 0.36258 0.37017 0.37177 0.37352 0.37438 0.37603 0.38057 0.38617 0.39041 0.39251 0.39745 0.39974 0.40669 0.41176 0.41606 0.41960 0.42179 0.42811 0.43152 0.43888 0.44310 0.45118 0.45278 0.45858 0.46402 0.47043 0.48372 0.48486 0.49034 0.49781 0.50247 0.50790 0.51242 0.52509 0.53929 0.54504 0.55274 0.56969 0.58081 0.59503 0.60038 0.60217 0.61237 0.61952 0.63936 0.64383 0.65503 0.66112 0.66709 0.67322 0.68277 0.69993 0.70773 0.73200 0.73465 0.74421 0.76275 0.77741 0.80763 0.82154 0.84676 0.85598 0.86524 0.88052 0.88449 0.89511 0.90096 0.91064 0.92320 0.92728 0.92968 0.93628 0.93690 0.94756 0.95604 0.96045 0.96976 0.99160 0.99300 1.00861 1.01205 1.02090 1.03591 1.04463 1.06279 1.08303 1.09005 1.09829 1.11064 1.11921 1.12556 1.13606 1.14425 1.14547 1.15601 1.16739 1.17607 1.19031 1.19881 1.21451 1.23419 1.24700 1.28171 1.28617 1.31217 1.32817 1.33308 1.39120 1.46678 1.47162 1.48072 1.48666 1.53152 1.56096 1.70732 1.73740 7.61774 22.25267 22.38541 22.45854 22.46589 22.51947 22.52484 22.53453 22.54624 22.55065 22.58526 22.59533 22.60809 22.61788 22.64471 22.65069 22.66018 22.67273 22.68405 22.71026 22.74475 22.76882 22.77428 31.43971 31.52974 31.54935 41.52406 41.57242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Br O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.001867 -0.247234 -0.278894 -0.094721 -0.209169 -0.040221 -0.349184 -0.338708 -0.352019 -0.363951 -0.318709 -0.313719 0.133412 0.180473 0.030667 -0.356585 0.333937 0.355242 -0.360486 -0.392659 -0.296649 -0.378020 -0.239337 -0.242907 -0.211502 -0.236883 -0.235232 -0.208908 0.200043 0.252161 0.199022 0.206129 0.220119 0.192966 0.254077 0.239815 0.193258 0.215237 0.214490 0.193800 0.235629 0.287444 0.230268 0.292264 0.219823 0.231075 0.228337 0.235754 0.232673 0.255717 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br O O N N N C C C C C C C C C C C C C C C C C C C C C C 0.001867 -0.247234 -0.278894 -0.094721 -0.209169 -0.040221 0.103020 0.066443 0.061065 0.129941 0.089786 0.094571 0.133412 0.180473 0.030667 -0.120955 0.333937 0.355242 -0.073042 -0.162390 -0.004385 -0.158198 -0.008261 -0.014570 -0.211502 -0.001129 -0.002559 0.046808 0.00000 -1.58298244e-02 -1.72540578e+00 3.55705189e-01 4.25182564e+02 -4.58001247e+01 3.68384117e+02 -1.79347804e+01 -3.61168006e+01 1.56541543e+02 -1.9916 0.0001 0.0003 0.0005 3.4257 4.9653 7.8248 16.7973 27.1419 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5274 16.7054 27.1178 33.6349 43.5755 53.8373 62.8173 75.6792 78.3153 102.1533 113.1573 140.0274 162.7929 185.8151 198.5073 234.5789 240.0453 247.0870 266.7522 286.4146 303.4256 319.0931 335.0730 336.7457 368.6155 377.2595 394.4353 403.3595 415.1411 433.3042 443.2442 468.7213 476.0069 520.9157 548.0094 569.5700 596.5576 615.0114 616.7187 627.5998 645.5850 653.1812 683.4178 690.3865 695.1362 745.6103 763.9269 771.5233 785.0833 791.7801 793.6858 808.8937 840.3444 841.7278 848.2860 893.5661 896.1571 904.7360 913.8301 928.8405 933.4027 976.1374 979.3290 981.1974 988.4385 998.1582 998.9902 1008.1713 1027.1263 1028.3389 1040.2541 1053.0497 1064.0745 1076.8636 1077.4327 1089.9932 1094.5251 1097.8798 1107.6299 1130.4695 1141.0582 1176.1341 1186.8197 1189.7342 1193.3768 1202.0349 1235.4719 1243.5308 1247.2630 1271.0859 1287.2251 1294.1323 1296.2068 1316.6764 1317.7970 1324.9055 1334.1221 1336.2733 1347.5420 1356.1194 1362.7172 1370.8856 1373.5696 1383.3571 1387.0937 1406.8533 1436.0882 1437.5185 1443.1736 1449.6823 1449.9677 1459.7807 1469.3344 1472.3184 1482.1768 1488.2077 1558.8281 1566.8854 1578.7139 1597.9910 1604.0315 1610.6536 2867.3934 2872.8613 2889.1275 2955.6979 2959.6559 3029.3595 3035.4601 3050.7233 3057.3562 3080.8957 3084.2219 3124.0851 3130.6434 3133.9971 3140.5265 3147.0918 3157.9899 3163.4112 3166.4509 3177.8714 3182.2836 3189.0326 7.5135 6.5152 5.6579 3.0162 4.0432 5.7241 4.3234 7.6966 4.5314 6.4313 4.9622 6.4125 4.7973 5.3340 3.6988 2.4598 4.2205 2.6865 4.7672 5.3392 7.1361 2.5155 4.0502 6.1145 3.8692 3.8211 2.2530 2.8365 5.6350 3.4286 4.6972 2.9362 4.6136 4.5070 4.7957 3.5904 6.5339 6.0549 2.7850 4.9717 6.3374 5.5722 5.7403 2.0127 1.7241 3.4726 2.9356 4.2148 2.2918 1.5877 1.8481 3.5232 1.8996 2.2321 1.6765 1.9075 1.9262 1.3917 3.9336 1.6095 1.4985 1.3948 1.4261 4.7367 5.2590 1.6450 2.0757 2.5023 2.3495 2.5559 3.7514 1.9951 3.3343 2.5610 2.3939 1.6337 2.5563 1.6600 2.4222 2.6367 2.5274 1.0546 1.1241 1.1595 1.7963 1.1482 2.9043 1.5968 2.2530 1.2991 1.3899 1.4284 1.3628 1.4765 1.3095 1.4250 1.4339 2.0023 1.3214 2.4410 1.4198 1.2653 7.0507 5.8128 1.3911 3.3782 2.1154 1.2825 1.0822 1.0895 1.0919 1.0978 2.6639 4.3258 1.0998 2.4863 6.2942 6.4780 5.5553 7.4478 7.5124 5.9671 1.0704 1.0695 1.0697 1.0663 1.0664 1.0889 1.0911 1.0820 1.0653 1.0964 1.0982 1.0854 1.1075 1.0884 1.0868 1.0941 1.0933 1.0993 1.0904 1.0969 1.0932 1.0954 0.0003 0.0011 0.0025 0.0020 0.0045 0.0098 0.0101 0.0260 0.0164 0.0395 0.0374 0.0741 0.0749 0.1085 0.0859 0.0798 0.1433 0.0966 0.1999 0.2581 0.3871 0.1509 0.2679 0.4085 0.3098 0.3204 0.2065 0.2719 0.5722 0.3793 0.5437 0.3801 0.6159 0.7206 0.8485 0.6863 1.3700 1.3493 0.6241 1.1538 1.5562 1.4007 1.5796 0.5652 0.4909 1.1375 1.0094 1.4782 0.8322 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