Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 29-Jan-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDispersion=GD3 freq=(noraman) nosymm # scf(maxcyc=100) 500.01551099999995 1 1 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,12,14,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,14.2;;/rA:41nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr2/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8s14;/rC:2.4997,3.0471,.0442;2.036,1.7325,-.1488;2.9272,.653,-.1479;4.7479,2.2153,.2359;2.5676,-.36,-.3041;5.8095,2.3949,.3797;.5797,1.7579,-.3246;-.2845,.7326,-.3374;1.3613,4.0481,.0484;1.5535,4.9197,-.5836;1.1896,4.4201,1.0646;.1557,3.215,-.4843;.0502,3.4086,-1.5597;-1.1973,3.4793,.172;-2.0042,4.6112,-.4151;-2.0488,4.5645,-1.5056;-3.0155,4.649,-.0031;-1.4937,5.5432,-.1341;-1.2532,3.3742,1.6802;-.7943,4.2804,2.0945;-2.2849,3.336,2.0357;-.7014,2.5074,2.0508;-.0971,-3.6256,.0752;-1.0964,-4.2972,1.4608;-.9717,-5.3831,1.5252;-.7732,-3.8375,2.3989;-2.1517,-4.0611,1.2977;1.6147,-4.1972,.41;1.6372,-5.2862,.5189;2.2653,-3.9004,-.4175;1.9799,-3.7311,1.3295;-.635,-4.584,-1.3951;-1.6817,-4.356,-1.6153;-.0239,-4.3036,-2.2576;-.5283,-5.6573,-1.2064;-.25,-1.3029,-.1694;4.2851,.905,.0459;4.9914,.0797,.0431;3.8568,3.2932,.2371;4.2189,4.307,.3847;-2.1454,1.6072,-.4981;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,12,7,8,14,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,18.2,19.4 g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-35971.inp" -scrdir="/scratch/" nproc=20 Mem=40000MB Chk=AC01-Br-Int3a2_D #p SCRF=(PCM,Solvent=Dichloromethane) B3LYP/genecp opt EmpiricalDisper 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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=100,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=100,38=5,53=9/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 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 12 12 12 12 1 1 12 12 12 1 1 12 2 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 2.0140000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 2 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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) Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 15 19 41 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4073 1.5159 1.3927 1.3999 1.4671 1.0862 1.3946 1.0862 1.4025 1.3985 1.341 1.5259 2.0427 2.0624 1.0937 1.0957 1.5593 1.0978 1.5268 1.509 1.5129 2.2029 1.0923 1.0926 1.0992 1.097 1.0919 1.0924 1.8356 1.8355 1.8357 2.3405 1.0949 1.0935 1.0937 1.0947 1.0936 1.0937 1.0936 1.0936 1.095 1.0862 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 13 12 12 12 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 19 41 19 41 41 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 14 111.699 120.344 127.9324 120.692 109.1111 130.1967 120.5476 118.7302 120.7199 119.6614 119.6764 120.6619 128.8779 107.7524 123.3654 138.605 104.9536 116.3737 113.1207 110.1491 103.1142 107.0325 111.3618 112.1539 105.0438 107.3161 111.5055 108.345 116.4746 107.7833 115.8792 116.6934 95.9385 114.8504 106.7986 103.197 112.2193 111.9702 106.7483 109.8864 108.0856 107.7057 107.6738 111.2194 112.0035 107.5304 108.424 109.824 104.8356 104.7161 113.982 104.8774 112.8932 114.539 110.2017 109.4445 109.4928 109.4372 109.4395 108.8026 110.3112 109.4093 109.3915 109.4505 109.4792 108.7747 109.4448 109.515 110.1938 108.8131 109.4073 109.4445 120.588 119.7018 119.7089 118.9837 120.5541 120.4621 87.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 8 8 36 36 23 23 5 5 -1 -2 177.2464 estimate D2E/DX2|estimate D2E/DX2 178.6082 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 7 36 1 1 1 10 10 10 11 11 11 7 7 7 9 9 9 13 13 13 12 12 12 19 19 19 41 41 41 12 12 12 15 15 15 41 41 41 12 15 19 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 41 41 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 14 14 7 13 14 7 13 14 7 13 14 15 19 41 15 19 41 15 19 41 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 8 8 8 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -178.2288 1.6078 0.1086 179.9452 -132.5597 107.7099 -12.1523 49.2595 -70.4709 169.6669 0.0008 179.8899 178.0421 -2.0687 -179.5594 -0.0981 0.6428 -179.8959 -169.1394 10.1228 10.6766 -170.0612 -0.0198 -179.606 179.4406 -0.1456 -179.6472 -0.061 0.1295 179.7157 179.6581 -0.2312 -0.1186 179.9921 -0.6317 176.0715 -179.7904 -3.0872 -17.2563 97.9055 -144.2741 162.056 -82.7822 35.0382 121.2346 2.5376 -117.0961 -54.3232 -173.0201 67.3462 -18.1722 159.3951 17.333 -97.1126 141.2455 138.9372 24.4916 -97.1503 -101.1394 144.415 22.7731 -152.9631 66.9752 -41.0366 86.5131 -53.5486 -161.5604 -35.4244 -175.4861 76.5021 47.2498 171.3753 -70.9873 -171.9531 -47.8276 69.8099 -58.2107 65.9149 -176.4477 76.2905 -166.139 -42.8218 -64.1766 53.3939 176.7111 179.991 -62.4384 60.8787 32.8846 152.2116 -86.3432 -55.4722 64.9213 -175.8991 54.6597 175.0532 -65.7672 -179.4094 -59.016 60.1637 55.2457 175.7018 -65.2345 -54.7696 65.6865 -175.2498 179.8754 -59.6686 59.3952 65.5659 -175.2281 -54.7858 175.6676 -65.1264 55.3159 -60.0163 59.1897 179.632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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. Berny optimization. local minimum Step number 3 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00229 0.00516 0.00593 0.00634 0.00684 0.00693 0.00693 0.00934 0.01170 0.01377 0.01499 0.01779 0.01878 0.02079 0.02097 0.02106 0.02129 0.02136 0.02150 0.03152 0.03463 0.03837 0.04204 0.04478 0.04960 0.05451 0.05500 0.05765 0.05909 0.05918 0.05919 0.06023 0.06024 0.06032 0.06049 0.06161 0.06177 0.06596 0.06864 0.08053 0.08486 0.09034 0.10150 0.10694 0.11878 0.13858 0.14602 0.15045 0.15876 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16138 0.16872 0.17680 0.18610 0.18674 0.21999 0.22585 0.23026 0.23484 0.23498 0.23512 0.24101 0.24651 0.25421 0.26273 0.27839 0.28378 0.30150 0.30957 0.31441 0.33772 0.33923 0.34003 0.34123 0.34247 0.34258 0.34276 0.34376 0.34388 0.34392 0.34396 0.34397 0.34402 0.34408 0.34497 0.34518 0.34542 0.34587 0.34870 0.35210 0.35251 0.35252 0.35256 0.39270 0.42061 0.44107 0.45722 0.45859 0.46710 0.53838 -1.82198213e-08 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 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 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 2.65941 2.86469 2.63173 2.64540 2.77235 2.05262 2.63541 2.05270 2.65042 2.64277 2.53406 2.88363 3.86013 3.89740 2.06680 2.07052 2.94672 2.07453 2.88533 2.85152 2.85899 4.16294 2.06421 2.06480 2.07715 2.07301 2.06337 2.06428 3.46885 3.46862 3.46892 4.42296 2.06897 2.06649 2.06670 2.06868 2.06665 2.06682 2.06660 2.06657 2.06916 2.05268 2.05335 1.94951 2.10040 2.23285 2.10647 1.90435 2.27237 2.10396 2.07224 2.10696 2.08849 2.08875 2.10594 2.24934 1.88064 2.15313 2.41909 1.83179 2.03113 1.97431 1.92247 1.79970 1.86806 1.94362 1.95747 1.83334 1.87305 1.94615 1.89096 2.03287 1.88117 2.02248 2.03668 1.67443 2.00450 1.86400 1.80116 1.95861 1.95426 1.86310 1.91788 1.88645 1.87980 1.87928 1.94113 1.95484 1.87675 1.89237 1.91677 1.82971 1.82764 1.98939 1.83046 1.97034 1.99907 1.92338 1.91017 1.91101 1.91004 1.91008 1.89897 1.92528 1.90956 1.90923 1.91028 1.91078 1.89848 1.91015 1.91140 1.92325 1.89916 1.90952 1.91016 2.10466 2.08919 2.08932 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2.86469 2.63173 2.64540 2.77235 2.05262 2.63541 2.05270 2.65042 2.64277 2.53406 2.88363 3.86013 3.89740 2.06680 2.07052 2.94672 2.07453 2.88533 2.85152 2.85899 4.16294 2.06421 2.06480 2.07716 2.07301 2.06337 2.06428 3.46885 3.46862 3.46892 4.42296 2.06897 2.06649 2.06670 2.06868 2.06665 2.06682 2.06660 2.06657 2.06916 2.05268 2.05335 1.94951 2.10040 2.23285 2.10647 1.90435 2.27237 2.10396 2.07224 2.10696 2.08849 2.08875 2.10594 2.24934 1.88064 2.15313 2.41909 1.83179 2.03113 1.97431 1.92246 1.79970 1.86806 1.94362 1.95747 1.83334 1.87304 1.94615 1.89096 2.03286 1.88117 2.02248 2.03668 1.67443 2.00450 1.86400 1.80116 1.95861 1.95426 1.86310 1.91788 1.88645 1.87980 1.87928 1.94113 1.95484 1.87675 1.89237 1.91677 1.82971 1.82764 1.98939 1.83046 1.97034 1.99907 1.92338 1.91017 1.91101 1.91004 1.91008 1.89897 1.92528 1.90956 1.90923 1.91028 1.91078 1.89848 1.91015 1.91140 1.92325 1.89916 1.90952 1.91016 2.10466 2.08919 2.08932 2.07666 2.10406 2.10246 1.51915 3.09345 3.11734 -3.11067 0.02806 0.00191 3.14064 -2.31360 1.87991 -0.21211 0.85973 -1.22994 2.96123 0.00001 3.13967 3.10743 -0.03610 -3.13392 -0.00173 0.01121 -3.13978 -2.95202 0.17668 0.18635 -2.96813 -0.00034 -3.13471 3.13184 -0.00253 -3.13543 -0.00107 0.00226 3.13663 3.13562 -0.00404 -0.00208 3.14144 -0.01101 3.07303 -3.13790 -0.05386 -0.30119 1.70875 -2.51806 2.82839 -1.44486 0.61151 2.11608 0.04444 -2.04352 -0.94799 -3.01964 1.17559 -0.31717 2.78194 0.30253 -1.69494 2.46521 2.42491 0.42744 -1.69559 -1.76522 2.52050 0.39747 -2.66970 1.16898 -0.71621 1.50996 -0.93455 -2.81974 -0.61823 -3.06274 1.33526 0.82476 2.99118 -1.23887 -3.00108 -0.83466 1.21848 -1.01586 1.15055 -3.07949 1.33157 -2.89963 -0.74737 -1.12002 0.93196 3.08422 3.14148 -1.08972 1.06254 0.57394 2.65659 -1.50698 -0.96820 1.13305 -3.07004 0.95397 3.05522 -1.14787 -3.13130 -1.03004 1.05004 0.96429 3.06665 -1.13848 -0.95584 1.14652 -3.05861 3.13951 -1.04132 1.03674 1.14430 -3.05834 -0.95623 3.06593 -1.13672 0.96539 -1.04755 1.03298 3.13510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000002 0.001340 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.849073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 15 19 41 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4073 1.5159 1.3927 1.3999 1.4671 1.0862 1.3946 1.0862 1.4025 1.3985 1.341 1.5259 2.0427 2.0624 1.0937 1.0957 1.5593 1.0978 1.5269 1.509 1.5129 2.2029 1.0923 1.0926 1.0992 1.097 1.0919 1.0924 1.8356 1.8355 1.8357 2.3405 1.0949 1.0935 1.0937 1.0947 1.0936 1.0937 1.0936 1.0936 1.095 1.0862 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 13 12 12 12 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 19 41 19 41 41 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 14 111.6986 120.3442 127.9326 120.6918 109.111 130.197 120.5478 118.7303 120.7196 119.6615 119.6765 120.6616 128.8778 107.7528 123.3652 138.6037 104.9536 116.3751 113.1199 110.1491 103.115 107.0322 111.3614 112.1548 105.0428 107.3176 111.5064 108.3441 116.4746 107.783 115.8794 116.6934 95.9376 114.8493 106.7992 103.1988 112.2201 111.9709 106.7476 109.8865 108.0856 107.7048 107.6751 111.2185 112.0039 107.5297 108.425 109.823 104.8348 104.7163 113.9839 104.8778 112.8922 114.5384 110.2015 109.4445 109.4926 109.437 109.4396 108.8032 110.3107 109.4095 109.3908 109.4508 109.4795 108.7752 109.4436 109.515 110.1942 108.8137 109.4076 109.4443 120.5881 119.7015 119.7091 118.9837 120.554 120.4622 87.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 8 36 23 5 -1 177.2505 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 7 36 1 1 1 10 10 10 11 11 11 7 7 7 9 9 9 13 13 13 12 12 12 19 19 19 41 41 41 12 12 12 15 15 15 41 41 41 12 15 19 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 41 41 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 14 14 7 13 14 7 13 14 7 13 14 15 19 41 15 19 41 15 19 41 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 8 8 8 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -178.2281 1.6078 0.1095 179.9455 -132.5599 107.7107 -12.153 49.2591 -70.4704 169.6659 0.0008 179.89 178.0424 -2.0684 -179.5605 -0.0993 0.6424 -179.8964 -169.1379 10.1234 10.6774 -170.0613 -0.0191 -179.6053 179.4411 -0.1451 -179.6472 -0.061 0.1298 179.716 179.6577 -0.2316 -0.1192 179.9915 -0.6319 176.0723 -179.7896 -3.0853 -17.2571 97.9038 -144.2748 162.0544 -82.7848 35.0367 121.2323 2.5422 -117.0972 -54.3072 -172.9973 67.3633 -18.1735 159.3945 17.3339 -97.1126 141.2467 138.9372 24.4908 -97.1499 -101.1395 144.4141 22.7734 -152.9629 66.9772 -41.0362 86.5139 -53.546 -161.5594 -35.4221 -175.482 76.5046 47.2552 171.3819 -70.9818 -171.949 -47.8223 69.8139 -58.2046 65.9221 -176.4416 76.2933 -166.1367 -42.8212 -64.1726 53.3974 176.7129 179.9938 -62.4362 60.8793 32.8847 152.2118 -86.3431 -55.4738 64.9193 -175.9005 54.6583 175.0514 -65.7684 -179.4102 -59.0172 60.163 55.2498 175.7061 -65.2299 -54.7656 65.6907 -175.2453 179.8805 -59.6632 59.4007 65.5638 -175.2302 -54.7879 175.6648 -65.1292 55.3131 -60.0205 59.1855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 7 8 9 12 14 15 19 24 28 32 37 39 5 6 10 11 13 16 17 18 20 21 22 25 26 27 29 30 31 33 34 35 38 40 23 6-31G* 41 LANL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 36 SDD 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 15 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 79 19 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 13.2051000 6.6025500 426.84667900 37.00708300 0.00000000 0.00000000 P - G 2 2 10.4520200 5.2260100 261.19958000 26.96249600 0.00000000 0.00000000 D - G 2 2 7.8511000 3.9255500 124.79066600 16.30072600 0.00000000 0.00000000 F - G 2 2 4.7898200 2.3949100 30.49008900 5.17107400 0.00000000 0.00000000 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 41 41 41 1.00e+00 60 F Grimme-D3 -0.0493586479 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 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0.000000 1.407301 0.000000 2.439530 1.399886 0.000000 2.404733 2.781277 2.429543 0.000000 3.425484 2.164526 1.086200 3.417153 0.000000 3.390004 3.867477 3.408780 1.086242 4.308878 0.000000 2.341934 1.467059 2.600564 4.230488 2.904741 5.315287 0.000000 3.640689 2.533781 3.218352 5.277511 3.054456 6.357224 1.340971 0.000000 1.515931 2.419935 3.743977 3.855269 4.583724 4.756963 2.448519 3.721585 0.000000 2.190049 3.252756 4.503556 4.264903 5.383472 5.041391 3.318576 4.579430 1.093705 0.000000 2.154727 3.067889 4.322115 4.267242 5.159615 5.090522 3.064219 4.211483 1.095679 1.760321 0.000000 2.408786 2.417833 3.789277 4.754629 4.316285 5.777935 1.525944 2.525368 1.559335 2.206844 2.218242 0.000000 2.950189 2.956924 4.226580 5.168780 4.702757 6.161020 2.128583 2.960889 2.171230 2.344455 3.034588 1.097796 0.000000 3.724465 3.688998 5.010274 6.078458 5.398346 7.093271 2.523483 2.938930 2.624032 3.195790 2.716514 1.526840 2.135475 0.000000 4.789912 4.968025 6.329178 7.194111 6.754785 8.160729 3.850534 4.243486 3.443674 3.575083 3.525166 2.572822 2.641428 1.508957 0.000000 5.039216 5.152345 6.473361 7.399075 6.856056 8.367427 4.022574 4.377297 3.782928 3.735379 4.136914 2.779188 2.396861 2.171813 1.092339 0.000000 5.743368 5.834789 7.162789 8.139421 7.506813 9.116324 4.624685 4.786281 4.418173 4.613707 4.344573 3.513448 3.655183 2.168987 1.092646 1.788591 0.000000 4.712730 5.194248 6.592340 7.083005 7.167336 7.969414 4.320190 4.964405 3.227954 3.142654 3.146166 2.874652 2.995431 2.107387 1.099184 1.773945 1.769918 0.000000 4.107112 4.106009 5.312577 6.280351 5.699208 7.247901 3.160919 3.462282 3.154799 3.923207 2.727717 2.587558 3.492468 1.512902 2.546489 3.492679 2.750299 2.837973 0.000000 4.071293 4.419781 5.660060 6.199614 6.212018 7.078512 3.755375 4.331380 2.981105 3.618463 2.239671 2.947473 3.850505 2.121315 2.805583 3.822893 3.077189 2.655234 1.096988 0.000000 5.190624 5.100332 6.255677 7.345469 6.533203 8.315466 4.033318 4.051083 4.213250 4.909469 3.767059 3.510219 4.287819 2.162606 2.776991 3.755752 2.532690 3.194678 1.091883 1.765549 0.000000 3.816371 3.596041 4.630316 5.750973 4.945094 6.722797 2.800937 3.004537 3.261575 4.224224 2.864762 2.768001 3.796421 2.172675 3.493464 4.323758 3.763000 3.823308 1.092369 1.775978 1.787308 0.000000 7.160234 5.771392 5.244307 7.590487 4.231911 8.439596 5.440513 4.381670 7.811076 8.728171 8.207783 6.868035 7.223142 7.190240 8.468905 8.566518 8.774522 9.276887 7.273904 8.189501 7.556053 6.471583 0.000000 8.299268 6.982825 6.578931 8.835662 5.660589 9.677001 6.531537 5.402966 8.813608 9.805832 9.020810 7.860299 8.355701 7.883294 9.148997 9.393454 9.266171 9.976772 7.676194 8.606318 7.746602 6.841578 1.835640 0.000000 9.236434 7.904390 7.378026 9.597458 6.411334 10.382364 7.537995 6.429859 9.827039 10.815350 10.049168 8.901424 9.373051 8.967957 10.233132 10.454664 10.351615 11.063871 8.763171 9.681840 8.832187 7.912561 2.440558 1.094853 0.000000 7.978419 6.738517 6.351764 8.473404 5.528270 9.287240 6.368390 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3.669102 3.662688 4.484836 0.000000 2.788597 2.404468 1.394600 1.402542 2.161571 2.157529 3.820341 4.588960 4.292774 4.896549 4.793341 4.761302 5.175042 6.058165 7.314747 7.477928 8.204901 7.412153 6.280326 6.433710 7.282562 5.608317 6.303222 7.617502 8.328435 7.322351 8.225694 5.770239 6.750256 5.233033 5.334451 7.510789 8.126464 7.141496 8.234046 5.048538 0.000000 3.874758 3.391643 2.150809 2.158029 2.487701 2.478429 4.734428 5.329813 5.378262 5.969718 5.859708 5.787302 6.169798 7.062264 8.347718 8.489878 9.219144 8.481591 7.247811 7.438465 8.217070 6.506407 6.294735 7.630955 8.221932 7.357335 8.351446 5.461629 6.345958 4.846002 5.024897 7.448034 8.182541 7.046725 8.058527 5.424815 1.086232 0.000000 1.392652 2.429035 2.825391 1.398496 3.911565 2.154051 3.662283 4.902800 2.614026 2.936750 3.011433 3.771659 4.211006 5.058059 6.042774 6.287381 7.008931 5.816198 5.310579 5.104758 6.399870 4.968313 7.970421 9.145647 10.012368 8.772340 9.555592 7.820509 8.866207 7.396417 7.352165 9.213647 9.623830 8.887943 10.070944 6.176908 2.433817 3.413380 0.000000 2.158392 3.417260 3.911969 2.162690 4.998143 2.487176 4.499400 5.794662 2.888885 2.901203 3.106665 4.296203 4.686749 5.483231 6.281669 6.551669 7.252798 5.867717 5.700222 5.296873 6.779986 5.497546 9.035884 10.170455 11.051472 9.762471 10.556429 8.893840 9.935254 8.474591 8.397210 10.284863 10.670804 9.956230 11.151416 7.193569 3.419481 4.310834 1.086586 0.000000 4.893352 4.197816 5.173494 6.958883 5.110795 8.041843 2.734781 2.062418 4.307424 4.966138 4.634354 2.807146 3.031970 2.202931 3.008544 3.125692 3.202473 4.006210 2.943432 3.961493 3.070660 3.064800 5.648497 6.308392 7.370944 6.317761 5.945590 6.975155 7.928447 7.056600 6.989435 6.435909 6.085052 6.522213 7.476167 3.488449 6.491615 7.318514 6.277749 6.969382 0.000000 0.2959980 0.1468495 0.1043107 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 352 352 352 352 352 MxSgAt= 41 MxSgA2= 41. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 352 352 352 352 352 MxSgAt= 41 MxSgA2= 41. 1 -5.87699985e-01 3.60629139e-01 4.04727432e-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 6 6 6 6 1 1 6 6 6 1 1 6 1 6 6 1 1 1 6 1 1 1 15 6 1 1 1 6 1 1 1 6 1 1 1 79 6 1 6 1 35 0.000001890 0.000001561 0.000006573 0.000001345 -0.000000399 0.000003140 -0.000000289 0.000001126 0.000005132 0.000001689 -0.000000938 0.000010015 0.000001518 0.000000313 0.000003976 -0.000000688 0.000000559 0.000012251 0.000000630 -0.000003621 0.000000983 0.000001638 0.000002771 -0.000000818 -0.000001713 -0.000002874 0.000008508 0.000001427 0.000000511 0.000004929 -0.000001058 -0.000000766 0.000000873 0.000001243 -0.000002835 -0.000003988 0.000003503 0.000003773 0.000002281 -0.000006809 -0.000001850 -0.000003502 0.000000417 -0.000000045 -0.000006056 0.000001963 0.000001262 -0.000000001 -0.000000820 0.000001826 -0.000003520 -0.000000216 -0.000000729 -0.000000580 0.000001805 0.000003385 0.000000229 -0.000005996 0.000000262 0.000001582 -0.000006520 -0.000002505 -0.000003304 -0.000005010 -0.000003934 -0.000000284 0.000000146 0.000000036 -0.000001069 -0.000000885 -0.000001567 -0.000006707 -0.000001972 -0.000001108 -0.000007756 -0.000003383 -0.000002554 -0.000006293 -0.000002209 -0.000001105 -0.000009869 0.000000466 0.000000061 -0.000001770 -0.000000760 -0.000000343 -0.000002840 0.000001581 0.000001319 0.000000625 -0.000003099 -0.000000138 0.000001396 0.000001739 0.000000919 -0.000007693 0.000005530 0.000001336 -0.000006189 0.000006480 0.000001697 -0.000005268 0.000004583 0.000000666 -0.000007541 0.000001037 -0.000000021 -0.000006663 0.000001287 0.000000665 0.000008216 -0.000000175 0.000000533 0.000008729 -0.000002347 0.000001548 0.000008566 -0.000001224 0.000000484 0.000010654 0.000003257 0.000000720 -0.000006948 0.000012251 0.000003898 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.15710078491 -1113.15710726186 -0.000006476948 -1113.15710731713 -0.000000055267 -1113.15710732631 -0.000000009187 -1113.15710732966 -0.000000003350 -1113.15710732994 -0.000000000278 -1113.15710732997 -0.000000000023 -1113.15710733 7 1.009152899426e+03 -5.863177021877e+03 2.081224352404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT3544.700S 2024-01-29T10:04:17.000 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.089541 0.120448 -0.191506 -0.134370 0.192240 0.154051 0.072955 -0.321935 -0.358465 0.188147 0.187561 -0.157300 0.207447 -0.006606 -0.465232 0.196021 0.197514 0.207952 -0.465074 0.204615 0.199512 0.209156 0.650457 -0.654870 0.205385 0.217740 0.217159 -0.657345 0.206063 0.217663 0.218037 -0.654992 0.217173 0.217832 0.205415 -0.064154 -0.154801 0.153556 -0.194101 0.152484 0.174627 1.00000 -10.21416 -10.21329 -10.21251 -10.21197 -10.21012 -10.20341 -10.20246 -10.20234 -10.20232 -10.20215 -10.20059 -10.20049 -6.60974 -4.77126 -4.77124 -4.76899 -4.18187 -2.37097 -2.34898 -2.34783 -0.91836 -0.87809 -0.82604 -0.82544 -0.80009 -0.77987 -0.74558 -0.73736 -0.73372 -0.72141 -0.72116 -0.67218 -0.64338 -0.60070 -0.58162 -0.57707 -0.55463 -0.51346 -0.50723 -0.49433 -0.49327 -0.47571 -0.46235 -0.45971 -0.45640 -0.45623 -0.44862 -0.44271 -0.43034 -0.42972 -0.42837 -0.42635 -0.41914 -0.41563 -0.40662 -0.40077 -0.39126 -0.38646 -0.38091 -0.37620 -0.37344 -0.37170 -0.36294 -0.35546 -0.34648 -0.33653 -0.33295 -0.32132 -0.32060 -0.30432 -0.29754 -0.28054 -0.26497 -0.23763 -0.10601 -0.06756 -0.05600 -0.02102 -0.01722 -0.01452 -0.00867 0.01978 0.03548 0.04315 0.05077 0.05362 0.08062 0.08821 0.08994 0.09481 0.09639 0.09931 0.11102 0.11213 0.11403 0.11909 0.12590 0.12817 0.13193 0.14097 0.14473 0.14870 0.15264 0.15549 0.15676 0.16136 0.16929 0.17521 0.17872 0.18092 0.18451 0.18967 0.19396 0.19833 0.20913 0.21166 0.21575 0.21761 0.23719 0.24300 0.25121 0.25624 0.26178 0.27128 0.28662 0.31963 0.32561 0.33721 0.34466 0.35703 0.37808 0.38995 0.39371 0.39577 0.41877 0.42806 0.43600 0.45121 0.46132 0.47774 0.47919 0.48508 0.49548 0.51115 0.51549 0.52709 0.53626 0.54968 0.55948 0.56416 0.56759 0.57575 0.58402 0.59513 0.59855 0.60584 0.60893 0.61888 0.62290 0.62480 0.62977 0.63154 0.64393 0.65811 0.66274 0.66914 0.67414 0.68483 0.68577 0.69373 0.69759 0.70328 0.71113 0.71819 0.72477 0.73200 0.75445 0.75897 0.77302 0.77654 0.78427 0.79630 0.80645 0.81144 0.81879 0.82458 0.83184 0.83592 0.85154 0.85469 0.85904 0.86088 0.86898 0.87766 0.87888 0.88524 0.89177 0.89232 0.89670 0.90011 0.90865 0.91484 0.92113 0.92434 0.92729 0.93197 0.94452 0.94707 0.95981 0.96430 0.96722 0.98224 0.99036 1.00471 1.02020 1.02264 1.02791 1.04712 1.07134 1.07600 1.08879 1.10439 1.12871 1.15336 1.15766 1.17616 1.19798 1.20831 1.22784 1.25320 1.27914 1.28586 1.30688 1.32410 1.32733 1.34824 1.36907 1.37298 1.38567 1.41632 1.42695 1.43523 1.44152 1.46312 1.47042 1.48261 1.53244 1.55714 1.61117 1.62164 1.63885 1.67417 1.68014 1.70750 1.71477 1.73674 1.75164 1.76219 1.77386 1.79397 1.79688 1.80011 1.80932 1.82434 1.83575 1.87107 1.87728 1.88124 1.90497 1.91524 1.93406 1.96099 1.97567 1.98078 1.99728 2.02564 2.03038 2.05035 2.05664 2.06761 2.08113 2.10626 2.14433 2.15688 2.17832 2.20492 2.20728 2.20752 2.21536 2.21699 2.22102 2.23249 2.23613 2.24093 2.24222 2.25661 2.25872 2.26018 2.26741 2.28988 2.31876 2.33703 2.37344 2.38969 2.41573 2.44636 2.49042 2.50687 2.53686 2.57099 2.60395 2.65684 2.66568 2.67059 2.70859 2.71322 2.72223 2.74112 2.78928 2.82273 2.86628 2.95536 2.99099 3.21658 3.41900 20.14342 43.62174 43.67694 43.94334 87.90433 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.089542 0.120448 -0.191507 -0.134371 0.192239 0.154051 0.072959 -0.321933 -0.358467 0.188144 0.187563 -0.157301 0.207447 -0.006601 -0.465234 0.196024 0.197513 0.207952 -0.465076 0.204618 0.199510 0.209152 0.650448 -0.654865 0.205389 0.217739 0.217159 -0.657341 0.206062 0.217664 0.218035 -0.654993 0.217173 0.217833 0.205411 -0.064154 -0.154801 0.153556 -0.194100 0.152483 0.174629 1.00000 -5.87777196e-01 3.60647962e-01 4.05077164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4940 0.9167 1.0296 2.0328 -121.8514 -51.1767 -142.1563 -6.5694 0.5842 1.3029 -16.7900 53.8848 -37.0948 -6.5694 0.5842 1.3029 -125.6260 -159.6631 8.3793 -79.8572 -17.8320 8.4538 -71.8704 -60.6309 15.0012 2.1485 -3274.4972 -6034.2566 -579.3306 -276.8114 -4.9776 -388.6362 2.8512 -54.3755 -8.5924 -1670.8555 -762.5503 -1319.5071 23.6003 -7.7807 -145.0971 0 -1113.1571073 7.293E-9 4.449E-6 -12.4829212,40.0620266,-27.5791054,-4.884156,0.4343722,0.9686992 C01 [X(C16H22Au1Br1P1)] -1.7065497 -0.2997169 0.3286675 0.000000060 0.000000863 0.000005894 0.000000213 -0.000000346 0.000004482 -0.000000067 0.000000802 0.000004353 -0.000000760 0.000000214 0.000010149 0.000001503 0.000000382 0.000003314 -0.000000836 0.000000594 0.000012248 0.000000560 0.000001520 0.000001098 0.000001431 -0.000000205 -0.000015464 -0.000000217 0.000000950 0.000004118 0.000001177 0.000001148 0.000005179 -0.000002740 -0.000000702 0.000004671 0.000002738 0.000000654 0.000001871 0.000002765 0.000000449 0.000000913 -0.000001694 -0.000001440 -0.000000770 0.000001446 -0.000000879 -0.000002262 0.000002713 0.000000724 -0.000003138 0.000000198 -0.000000789 -0.000004646 0.000000737 0.000000093 -0.000001106 -0.000002770 -0.000001099 -0.000001891 -0.000005300 -0.000001876 -0.000001161 -0.000004513 -0.000002037 -0.000003836 -0.000004714 -0.000001663 -0.000001465 0.000004571 -0.000001053 -0.000015234 -0.000003300 0.000002345 -0.000007211 -0.000001372 -0.000001013 -0.000008442 -0.000004363 -0.000001995 -0.000006161 -0.000001446 -0.000001736 -0.000007897 0.000000953 -0.000000220 -0.000000724 0.000000690 -0.000000476 -0.000001939 0.000001839 0.000001073 0.000001024 -0.000001839 -0.000001468 0.000000001 0.000003977 -0.000001792 -0.000006219 0.000003393 0.000000940 -0.000008514 0.000005342 0.000002216 -0.000004245 0.000003332 0.000000627 -0.000008232 -0.000006716 0.000001868 0.000018542 0.000000553 0.000001231 0.000008379 0.000000165 0.000000535 0.000008922 -0.000001044 0.000000244 0.000008704 -0.000001017 0.000000271 0.000010455 0.000004348 0.000001046 -0.000003759 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,12,14,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,14.2;;/rA:41nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr2/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8s14;/rC:2.4998,3.0471,.0442;2.036,1.7325,-.149;2.9273,.653,-.1483;4.7479,2.2153,.2356;2.5677,-.3599,-.3047;5.8095,2.3949,.3795;.5797,1.7579,-.3248;-.2845,.7326,-.3378;1.3613,4.0481,.0486;1.5535,4.9198,-.5833;1.1896,4.4199,1.0648;.1556,3.215,-.4843;.0502,3.4088,-1.5597;-1.1974,3.4793,.1721;-2.0043,4.6113,-.4149;-2.0489,4.5647,-1.5053;-3.0155,4.6491,-.0027;-1.4936,5.5432,-.1338;-1.2532,3.374,1.6803;-.7944,4.2801,2.0947;-2.2849,3.3357,2.0358;-.7013,2.5071,2.0508;-.0971,-3.6255,.0751;-1.0967,-4.2969,1.4607;-.972,-5.3827,1.5253;-.7737,-3.837,2.3988;-2.152,-4.0608,1.2973;1.6146,-4.197,.4104;1.6371,-5.2861,.5195;2.2654,-3.9004,-.4169;1.9795,-3.7308,1.33;-.6347,-4.5843,-1.3951;-1.6813,-4.3564,-1.6156;-.0234,-4.304,-2.2575;-.528,-5.6575,-1.2061;-.2499,-1.3029,-.17;4.2852,.905,.0455;4.9915,.0797,.0426;3.8568,3.2931,.2371;4.2189,4.3069,.3849;-2.1454,1.6072,-.4983;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,12,7,8,14,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,18.2,19.4 Gaussian 09 GINC-KIMIK6005 ACATAFFO opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 500.01551099999995 AuxInfo=1/0/N:15,19,4,37,39,3,9,8,1,2,7,12,14,41;24,28,32,23;36/E:(1,2);(1,2,3);/CRV:3.3,4.3,5.3,6.3,8.2,9.3,10.3,11.3,14.2;;/rA:41nC3C3C3C3HHC3C3CHHCHCCHHHCHHHP4CHHHCHHHCHHHAuC3HC3HBr2/rB:s1;s2;;s3;s4;s2;s7;s1;s9;s9;s7s9;s12;s12;s14;s15;s15;s15;s14;s19;s19;s19;;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s8s23;s3s4;s37;s1s4;s39;s8s14;/rC:2.4998,3.0471,.0442;2.036,1.7325,-.149;2.9273,.653,-.1483;4.7479,2.2153,.2356;2.5677,-.3599,-.3047;5.8095,2.3949,.3795;.5797,1.7579,-.3248;-.2845,.7326,-.3378;1.3613,4.0481,.0486;1.5535,4.9198,-.5833;1.1896,4.4199,1.0648;.1556,3.215,-.4843;.0502,3.4088,-1.5597;-1.1974,3.4793,.1721;-2.0043,4.6113,-.4149;-2.0489,4.5647,-1.5053;-3.0155,4.6491,-.0027;-1.4936,5.5432,-.1338;-1.2532,3.374,1.6803;-.7944,4.2801,2.0947;-2.2849,3.3357,2.0358;-.7013,2.5071,2.0508;-.0971,-3.6255,.0751;-1.0967,-4.2969,1.4607;-.972,-5.3827,1.5253;-.7737,-3.837,2.3988;-2.152,-4.0608,1.2973;1.6146,-4.197,.4104;1.6371,-5.2861,.5195;2.2654,-3.9004,-.4169;1.9795,-3.7308,1.33;-.6347,-4.5843,-1.3951;-1.6813,-4.3564,-1.6156;-.0234,-4.304,-2.2575;-.528,-5.6575,-1.2061;-.2499,-1.3029,-.17;4.2852,.905,.0455;4.9915,.0797,.0426;3.8568,3.2931,.2371;4.2189,4.3069,.3849;-2.1454,1.6072,-.4983;/R:/0/N:15,19,24,28,32,4,37,39,3,9,1,2,12,7,8,14,36,41,23/E:(1,2)(3,4,5)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,17.2,18.2,19.4 opt freq Redundant internal coordinates found in file. 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 12 12 12 12 1 1 12 12 12 1 1 12 2 12 12 1 1 1 12 1 1 1 31 12 1 1 1 12 1 1 1 12 1 1 1 197 12 1 12 1 79 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 2.0140000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 196.9666000 12.0000000 1.0078250 12.0000000 1.0078250 78.9183361 0 0 0 0 1 1 0 0 0 1 1 0 2 0 0 1 1 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3 0 1 0 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -12.9400000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "AC01-Br-Int3a2_D.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 15 19 41 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4073 1.5159 1.3927 1.3999 1.4671 1.0862 1.3946 1.0862 1.4025 1.3985 1.341 1.5259 2.0427 2.0624 1.0937 1.0957 1.5593 1.0978 1.5269 1.509 1.5129 2.2029 1.0923 1.0926 1.0992 1.097 1.0919 1.0924 1.8356 1.8355 1.8357 2.3405 1.0949 1.0935 1.0937 1.0947 1.0936 1.0937 1.0936 1.0936 1.095 1.0862 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 13 12 12 12 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 19 41 19 41 41 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 14 111.6986 120.3442 127.9326 120.6918 109.111 130.197 120.5478 118.7303 120.7196 119.6615 119.6765 120.6616 128.8778 107.7528 123.3652 138.6037 104.9536 116.3751 113.1199 110.1491 103.115 107.0322 111.3614 112.1548 105.0428 107.3176 111.5064 108.3441 116.4746 107.783 115.8794 116.6934 95.9376 114.8493 106.7992 103.1988 112.2201 111.9709 106.7476 109.8865 108.0856 107.7048 107.6751 111.2185 112.0039 107.5297 108.425 109.823 104.8348 104.7163 113.9839 104.8778 112.8922 114.5384 110.2015 109.4445 109.4926 109.437 109.4396 108.8032 110.3107 109.4095 109.3908 109.4508 109.4795 108.7752 109.4436 109.515 110.1942 108.8137 109.4076 109.4443 120.5881 119.7015 119.7091 118.9837 120.554 120.4622 87.041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 8 8 36 36 23 23 5 5 -1 -2 177.2505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5851 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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 7 36 1 1 1 10 10 10 11 11 11 7 7 7 9 9 9 13 13 13 12 12 12 19 19 19 41 41 41 12 12 12 15 15 15 41 41 41 12 15 19 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 41 41 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 14 14 7 13 14 7 13 14 7 13 14 15 19 41 15 19 41 15 19 41 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 8 8 8 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 -178.2281 1.6078 0.1095 179.9455 -132.5599 107.7107 -12.153 49.2591 -70.4704 169.6659 0.0008 179.89 178.0424 -2.0684 -179.5605 -0.0993 0.6424 -179.8964 -169.1379 10.1234 10.6774 -170.0613 -0.0191 -179.6053 179.4411 -0.1451 -179.6472 -0.061 0.1298 179.716 179.6577 -0.2316 -0.1192 179.9915 -0.6319 176.0723 -179.7896 -3.0853 -17.2571 97.9038 -144.2748 162.0544 -82.7848 35.0367 121.2323 2.5422 -117.0972 -54.3072 -172.9973 67.3633 -18.1735 159.3945 17.3339 -97.1126 141.2467 138.9372 24.4908 -97.1499 -101.1395 144.4141 22.7734 -152.9629 66.9772 -41.0362 86.5139 -53.546 -161.5594 -35.4221 -175.482 76.5046 47.2552 171.3819 -70.9818 -171.949 -47.8223 69.8139 -58.2046 65.9221 -176.4416 76.2933 -166.1367 -42.8212 -64.1726 53.3974 176.7129 179.9938 -62.4362 60.8793 32.8847 152.2118 -86.3431 -55.4738 64.9193 -175.9005 54.6583 175.0514 -65.7684 -179.4102 -59.0172 60.163 55.2498 175.7061 -65.2299 -54.7656 65.6907 -175.2453 179.8805 -59.6632 59.4007 65.5638 -175.2302 -54.7879 175.6648 -65.1292 55.3131 -60.0205 59.1855 179.6278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00118 0.00194 0.00223 0.00239 0.00254 0.00330 0.00410 0.00562 0.00810 0.01021 0.01133 0.01512 0.01673 0.01754 0.01827 0.01971 0.02017 0.02093 0.02235 0.02480 0.02779 0.02835 0.03513 0.03620 0.03685 0.03947 0.04055 0.04101 0.04201 0.04220 0.04239 0.04284 0.04318 0.04494 0.04590 0.04705 0.04726 0.04827 0.05038 0.06017 0.06377 0.07130 0.07198 0.07409 0.07585 0.08486 0.08784 0.08866 0.10303 0.10914 0.11174 0.11454 0.11478 0.11570 0.11673 0.11716 0.12490 0.12527 0.12635 0.12768 0.12789 0.13091 0.13806 0.14340 0.14404 0.14478 0.15181 0.15251 0.15364 0.15696 0.15982 0.16317 0.17678 0.18791 0.19012 0.19279 0.19530 0.20151 0.21642 0.21717 0.22356 0.22534 0.24544 0.27034 0.28465 0.29123 0.29830 0.32318 0.32592 0.33104 0.33540 0.33718 0.34022 0.34239 0.34264 0.34325 0.34539 0.34566 0.34589 0.34634 0.34775 0.34899 0.35058 0.35079 0.35114 0.35310 0.35413 0.35966 0.36143 0.36306 0.36384 0.38837 0.41923 0.44760 0.47049 0.50763 0.53723 Angle between quadratic step and forces= 51.14 degrees. 1 2 0.00030438 0.00000006 0.00000003 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 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 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 2.65941 2.86469 2.63173 2.64540 2.77235 2.05262 2.63541 2.05270 2.65042 2.64277 2.53406 2.88363 3.86013 3.89740 2.06680 2.07052 2.94672 2.07453 2.88533 2.85152 2.85899 4.16294 2.06421 2.06480 2.07715 2.07301 2.06337 2.06428 3.46885 3.46862 3.46892 4.42296 2.06897 2.06649 2.06670 2.06868 2.06665 2.06682 2.06660 2.06657 2.06916 2.05268 2.05335 1.94951 2.10040 2.23285 2.10647 1.90435 2.27237 2.10396 2.07224 2.10696 2.08849 2.08875 2.10594 2.24934 1.88064 2.15313 2.41909 1.83179 2.03113 1.97431 1.92247 1.79970 1.86806 1.94362 1.95747 1.83334 1.87305 1.94615 1.89096 2.03287 1.88117 2.02248 2.03668 1.67443 2.00450 1.86400 1.80116 1.95861 1.95426 1.86310 1.91788 1.88645 1.87980 1.87928 1.94113 1.95484 1.87675 1.89237 1.91677 1.82971 1.82764 1.98939 1.83046 1.97034 1.99907 1.92338 1.91017 1.91101 1.91004 1.91008 1.89897 1.92528 1.90956 1.90923 1.91028 1.91078 1.89848 1.91015 1.91140 1.92325 1.89916 1.90952 1.91016 2.10466 2.08919 2.08932 2.07666 2.10406 2.10246 1.51915 3.09361 3.11690 -3.11067 0.02806 0.00191 3.14064 -2.31361 1.87991 -0.21211 0.85973 -1.22994 2.96123 0.00001 3.13967 3.10743 -0.03610 -3.13392 -0.00173 0.01121 -3.13978 -2.95201 0.17669 0.18636 -2.96813 -0.00033 -3.13470 3.13184 -0.00253 -3.13543 -0.00106 0.00227 3.13664 3.13562 -0.00404 -0.00208 3.14144 -0.01103 3.07304 -3.13792 -0.05385 -0.30119 1.70874 -2.51807 2.82838 -1.44487 0.61150 2.11590 0.04437 -2.04373 -0.94784 -3.01937 1.17571 -0.31719 2.78196 0.30253 -1.69493 2.46522 2.42491 0.42745 -1.69559 -1.76522 2.52050 0.39747 -2.66971 1.16897 -0.71622 1.50995 -0.93455 -2.81974 -0.61823 -3.06274 1.33526 0.82476 2.99118 -1.23887 -3.00108 -0.83466 1.21848 -1.01586 1.15056 -3.07949 1.33157 -2.89963 -0.74737 -1.12002 0.93196 3.08422 3.14148 -1.08972 1.06254 0.57395 2.65660 -1.50697 -0.96820 1.13306 -3.07004 0.95397 3.05522 -1.14788 -3.13130 -1.03004 1.05004 0.96429 3.06665 -1.13848 -0.95584 1.14652 -3.05861 3.13951 -1.04132 1.03674 1.14430 -3.05834 -0.95623 3.06593 -1.13672 0.96540 -1.04756 1.03298 3.13510 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00009 -0.00020 -0.00030 -0.00016 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 0.00007 0.00007 0.00007 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00011 0.00012 0.00012 0.00012 0.00012 0.00013 0.00015 0.00015 0.00016 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 0.00037 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00006 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00005 0.00009 -0.00020 -0.00030 -0.00016 0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00001 0.00007 0.00007 0.00007 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00003 0.00003 0.00002 0.00006 0.00006 0.00005 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00011 0.00012 0.00012 0.00012 0.00012 0.00013 0.00015 0.00015 0.00016 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00010 2.65941 2.86469 2.63173 2.64540 2.77235 2.05262 2.63541 2.05270 2.65042 2.64277 2.53406 2.88362 3.86013 3.89738 2.06681 2.07052 2.94672 2.07453 2.88534 2.85152 2.85899 4.16287 2.06421 2.06480 2.07716 2.07301 2.06337 2.06428 3.46885 3.46863 3.46892 4.42296 2.06897 2.06649 2.06670 2.06868 2.06665 2.06682 2.06660 2.06657 2.06916 2.05268 2.05335 1.94951 2.10040 2.23284 2.10647 1.90434 2.27237 2.10396 2.07224 2.10695 2.08849 2.08875 2.10594 2.24935 1.88064 2.15313 2.41907 1.83179 2.03115 1.97432 1.92247 1.79969 1.86806 1.94363 1.95747 1.83335 1.87305 1.94615 1.89097 2.03286 1.88117 2.02246 2.03668 1.67444 2.00450 1.86401 1.80116 1.95861 1.95426 1.86310 1.91788 1.88645 1.87981 1.87928 1.94113 1.95483 1.87675 1.89238 1.91677 1.82970 1.82764 1.98944 1.83047 1.97033 1.99905 1.92337 1.91017 1.91102 1.91003 1.91008 1.89897 1.92528 1.90957 1.90922 1.91028 1.91077 1.89848 1.91015 1.91140 1.92325 1.89916 1.90952 1.91017 2.10466 2.08918 2.08932 2.07666 2.10406 2.10246 1.51916 3.09346 3.11727 -3.11068 0.02806 0.00190 3.14064 -2.31361 1.87990 -0.21211 0.85973 -1.22994 2.96123 0.00002 3.13968 3.10743 -0.03610 -3.13392 -0.00172 0.01121 -3.13978 -2.95199 0.17669 0.18638 -2.96812 -0.00034 -3.13471 3.13184 -0.00253 -3.13543 -0.00106 0.00226 3.13663 3.13562 -0.00404 -0.00208 3.14145 -0.01098 3.07302 -3.13786 -0.05386 -0.30120 1.70875 -2.51807 2.82836 -1.44488 0.61149 2.11594 0.04432 -2.04364 -0.94804 -3.01967 1.17556 -0.31718 2.78191 0.30254 -1.69494 2.46521 2.42492 0.42744 -1.69559 -1.76521 2.52050 0.39747 -2.66971 1.16900 -0.71620 1.50995 -0.93453 -2.81973 -0.61824 -3.06272 1.33527 0.82483 2.99124 -1.23879 -3.00103 -0.83462 1.21853 -1.01581 1.15061 -3.07943 1.33160 -2.89960 -0.74735 -1.11997 0.93202 3.08427 3.14153 -1.08967 1.06258 0.57394 2.65658 -1.50698 -0.96821 1.13304 -3.07005 0.95396 3.05521 -1.14788 -3.13131 -1.03007 1.05003 0.96440 3.06677 -1.13836 -0.95572 1.14664 -3.05848 3.13966 -1.04117 1.03690 1.14424 -3.05841 -0.95629 3.06585 -1.13680 0.96532 -1.04766 1.03288 3.13499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000002 0.001260 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.763723e-09 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 1 1 1 2 2 3 3 4 4 4 7 7 8 8 9 9 9 12 12 14 14 14 15 15 15 19 19 19 23 23 23 23 24 24 24 28 28 28 32 32 32 37 39 2 9 39 3 7 5 37 6 37 39 8 12 36 41 10 11 12 13 14 15 19 41 16 17 18 20 21 22 24 28 32 36 25 26 27 29 30 31 33 34 35 38 40 1.4073 1.5159 1.3927 1.3999 1.4671 1.0862 1.3946 1.0862 1.4025 1.3985 1.341 1.5259 2.0427 2.0624 1.0937 1.0957 1.5593 1.0978 1.5269 1.509 1.5129 2.2029 1.0923 1.0926 1.0992 1.097 1.0919 1.0924 1.8356 1.8355 1.8357 2.3405 1.0949 1.0935 1.0937 1.0947 1.0936 1.0937 1.0936 1.0936 1.095 1.0862 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 9 1 1 3 2 2 5 6 6 37 2 2 8 7 7 36 1 1 1 10 10 11 7 7 7 9 9 13 12 12 12 15 15 19 14 14 14 16 16 17 14 14 14 20 20 21 24 24 24 28 28 32 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 3 3 4 1 1 4 8 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 37 37 37 39 39 39 41 9 39 39 3 7 7 5 37 37 37 39 39 8 12 12 36 41 41 10 11 12 11 12 12 9 13 14 13 14 14 15 19 41 19 41 41 16 17 18 17 18 18 20 21 22 21 22 22 28 32 36 32 36 36 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 4 38 38 4 40 40 14 111.6986 120.3442 127.9326 120.6918 109.111 130.197 120.5478 118.7303 120.7196 119.6615 119.6765 120.6616 128.8778 107.7528 123.3652 138.6037 104.9536 116.3751 113.1199 110.1491 103.115 107.0322 111.3614 112.1548 105.0428 107.3176 111.5064 108.3441 116.4746 107.783 115.8794 116.6934 95.9376 114.8493 106.7992 103.1988 112.2201 111.9709 106.7476 109.8865 108.0856 107.7048 107.6751 111.2185 112.0039 107.5297 108.425 109.823 104.8348 104.7163 113.9839 104.8778 112.8922 114.5384 110.2015 109.4445 109.4926 109.437 109.4396 108.8032 110.3107 109.4095 109.3908 109.4508 109.4795 108.7752 109.4436 109.515 110.1942 108.8137 109.4076 109.4443 120.5881 119.7015 119.7091 118.9837 120.554 120.4622 87.041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 8 36 23 5 -1 177.2505 -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 9 9 39 39 2 2 2 39 39 39 2 2 9 9 1 1 7 7 1 1 3 3 2 2 5 5 6 6 39 39 6 6 37 37 2 2 12 12 2 2 2 8 8 8 7 7 7 41 41 41 7 36 1 1 1 10 10 10 11 11 11 7 7 7 9 9 9 13 13 13 12 12 12 19 19 19 41 41 41 12 12 12 15 15 15 41 41 41 12 15 19 28 28 28 32 32 32 36 36 36 24 24 24 32 32 32 36 36 36 24 24 24 28 28 28 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 2 2 2 2 9 9 9 9 9 9 39 39 39 39 3 3 3 3 7 7 7 7 37 37 37 37 37 37 37 37 39 39 39 39 8 8 8 8 12 12 12 12 12 12 23 23 23 23 23 23 41 41 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 41 41 41 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 3 7 3 7 10 11 12 10 11 12 4 40 4 40 5 37 5 37 8 12 8 12 4 38 4 38 3 38 3 38 1 40 1 40 36 41 36 41 9 13 14 9 13 14 24 28 32 24 28 32 14 14 7 13 14 7 13 14 7 13 14 15 19 41 15 19 41 15 19 41 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 8 8 8 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 -178.2281 1.6078 0.1095 179.9455 -132.5599 107.7107 -12.153 49.2591 -70.4704 169.6659 0.0008 179.89 178.0424 -2.0684 -179.5605 -0.0993 0.6424 -179.8964 -169.1379 10.1234 10.6774 -170.0613 -0.0191 -179.6053 179.4411 -0.1451 -179.6472 -0.061 0.1298 179.716 179.6577 -0.2316 -0.1192 179.9915 -0.6319 176.0723 -179.7896 -3.0853 -17.2571 97.9038 -144.2748 162.0544 -82.7848 35.0367 121.2323 2.5422 -117.0972 -54.3072 -172.9973 67.3633 -18.1735 159.3945 17.3339 -97.1126 141.2467 138.9372 24.4908 -97.1499 -101.1395 144.4141 22.7734 -152.9629 66.9772 -41.0362 86.5139 -53.546 -161.5594 -35.4221 -175.482 76.5046 47.2552 171.3819 -70.9818 -171.949 -47.8223 69.8139 -58.2046 65.9221 -176.4416 76.2933 -166.1367 -42.8212 -64.1726 53.3974 176.7129 179.9938 -62.4362 60.8793 32.8847 152.2118 -86.3431 -55.4738 64.9193 -175.9005 54.6583 175.0514 -65.7684 -179.4102 -59.0172 60.163 55.2498 175.7061 -65.2299 -54.7656 65.6907 -175.2453 179.8805 -59.6632 59.4007 65.5638 -175.2302 -54.7879 175.6648 -65.1292 55.3131 -60.0205 59.1855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0493586098 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.407300 0.000000 2.439527 1.399886 0.000000 2.404735 2.781283 2.429545 0.000000 3.425482 2.164527 1.086200 3.417153 0.000000 3.390008 3.867483 3.408783 1.086242 4.308879 0.000000 2.341935 1.467063 2.600571 4.230497 2.904752 5.315296 0.000000 3.640683 2.533779 3.218356 5.277515 3.054468 6.357229 1.340966 0.000000 1.515930 2.419928 3.743970 3.855273 4.583719 4.756968 2.448507 3.721566 0.000000 2.190038 3.252743 4.503544 4.264891 5.383465 5.041379 3.318564 4.579416 1.093705 0.000000 2.154722 3.067885 4.322107 4.267244 5.159608 5.090526 3.064213 4.211465 1.095673 1.760313 0.000000 2.408800 2.417846 3.789291 4.754645 4.316301 5.777950 1.525949 2.525366 1.559337 2.206840 2.218250 0.000000 2.950191 2.956939 4.226600 5.168781 4.702791 6.161017 2.128607 2.960925 2.171218 2.344429 3.034577 1.097794 0.000000 3.724496 3.689033 5.010310 6.078497 5.398385 7.093309 2.523511 2.938946 2.624044 3.195794 2.716538 1.526853 2.135482 0.000000 4.789945 4.968059 6.329213 7.194146 6.754824 8.160763 3.850563 4.243510 3.443702 3.575101 3.525208 2.572841 2.641429 1.508961 0.000000 5.039308 5.152416 6.473429 7.399166 6.856117 8.367519 4.022624 4.377320 3.783026 3.735489 4.137014 2.779251 2.396924 2.171823 1.092334 0.000000 5.743393 5.834840 7.162847 8.139452 7.506889 9.116348 4.624747 4.786362 4.418175 4.613696 4.344567 3.513480 3.655223 2.169001 1.092648 1.788590 0.000000 4.712706 5.194227 6.592321 7.082982 7.167324 7.969390 4.320170 4.964392 3.227929 3.142600 3.146187 2.874613 2.995340 2.107380 1.099183 1.773941 1.769908 0.000000 4.107148 4.106069 5.312645 6.280409 5.699283 7.247957 3.160974 3.462331 3.154794 3.923187 2.727713 2.587578 3.492481 1.512913 2.546486 3.492679 2.750264 2.837987 0.000000 4.071395 4.419903 5.660190 6.199742 6.212150 7.078639 3.755476 4.331461 2.981160 3.618480 2.239738 2.947534 3.850533 2.121343 2.805564 3.822899 3.077086 2.655238 1.096991 0.000000 5.190657 5.100377 6.255728 7.345525 6.533256 8.315524 4.033351 4.051103 4.213256 4.909466 3.767078 3.510232 4.287827 2.162608 2.776995 3.755727 2.532664 3.194740 1.091887 1.765547 0.000000 3.816394 3.596108 4.630395 5.751025 4.945186 6.722846 2.801007 3.004611 3.261549 4.224189 2.864715 2.768023 3.796451 2.172691 3.493471 4.323776 3.762991 3.823313 1.092372 1.775994 1.787302 0.000000 7.160159 5.771355 5.244303 7.590433 4.231962 8.439539 5.440491 4.381661 7.810973 8.728143 8.207557 6.868018 7.223303 7.190137 8.468874 8.566589 8.774511 9.276802 7.273648 8.189258 7.555721 6.471276 0.000000 8.299060 6.982700 6.578956 8.835616 5.660729 9.676980 6.531342 5.402786 8.813278 9.805555 9.020344 7.860025 8.355585 7.882869 9.148596 9.393144 9.265753 9.976335 7.675615 8.605747 7.745904 6.840997 1.835637 0.000000 9.236232 7.904275 7.378049 9.597401 6.411470 10.382328 7.537826 6.429709 9.826723 10.815102 10.048686 8.901185 9.373002 8.967554 10.232767 10.454419 10.351224 11.063459 8.762569 9.681233 8.831457 7.911941 2.440552 1.094853 0.000000 7.978115 6.738333 6.351816 8.473365 5.528485 9.287246 6.368080 5.348799 8.500361 9.538911 8.591335 7.675085 8.297607 7.659368 8.989122 9.351806 9.099822 9.742715 7.262546 8.122876 7.339145 6.354093 2.429373 1.093540 1.786438 0.000000 8.586606 7.293311 7.078708 9.387427 6.207867 10.290886 6.629459 5.397903 8.924979 9.895340 9.118230 7.838112 8.294955 7.683079 8.840673 9.069907 8.848583 9.732285 7.498654 8.488200 7.434421 6.768253 2.430106 1.093651 1.786558 1.778442 0.000000 7.307169 5.970760 5.055534 7.139036 4.017872 7.813547 6.088741 5.335556 8.256924 9.171053 8.652212 7.607093 8.011122 8.178640 9.558443 9.688108 9.993138 10.238641 8.194969 8.972321 8.636562 7.280127 1.835515 2.909296 3.056050 3.128466 3.871958 0.000000 8.391134 7.061599 6.114187 8.125745 5.080570 8.742170 7.172733 6.375901 9.350060 10.265619 9.731576 8.687389 9.079778 9.218800 10.587245 10.710916 10.983018 11.291643 9.203142 9.995274 9.592494 8.279305 2.441802 3.055766 2.797945 3.382825 4.057480 1.094697 0.000000 6.966674 5.643913 4.609086 6.632466 3.555109 7.268080 5.904762 5.288980 8.013230 8.850441 8.519398 7.421916 7.722564 8.172974 9.522535 9.563255 10.057505 10.168192 8.348387 9.087977 8.892812 7.479788 2.428846 3.871189 4.055925 4.143477 4.741025 1.093624 1.786532 0.000000 6.918343 5.660242 4.722458 6.649613 3.792250 7.286709 5.901151 5.275382 7.907901 8.869912 8.193189 7.406940 7.940219 7.963602 9.407735 9.647934 9.846278 10.010634 7.813539 8.512016 8.283651 6.827758 2.428656 3.130586 3.388006 2.955328 4.144772 1.093716 1.786923 1.778251 0.000000 8.374569 6.970414 6.455320 8.824115 5.411937 9.663589 6.545480 5.432313 8.976933 9.786455 9.510765 7.891975 8.024081 8.233696 9.348520 9.258281 9.636509 10.241801 8.554202 9.527945 8.787500 7.884560 1.835671 2.907103 3.046322 3.869236 3.134476 2.910163 3.052691 3.136105 3.871519 0.000000 8.662944 7.283070 6.963162 9.378041 5.978592 10.279655 6.645476 5.429702 9.091820 9.878101 9.615082 7.872746 7.956092 8.051548 9.053436 8.929306 9.245537 10.011610 8.414522 9.441489 8.536080 7.842821 2.429432 3.131841 3.379590 4.148278 2.965382 3.872069 4.053927 4.149856 4.740189 1.093597 0.000000 8.105664 6.717570 6.142235 8.454681 5.107117 9.265599 6.391025 5.396365 8.774497 9.506186 9.413574 7.727325 7.744648 8.237716 9.316675 9.128052 9.705346 10.180286 8.716037 9.655176 9.050466 8.087739 2.430391 3.869941 4.046378 4.739373 4.150417 3.132478 3.381338 2.964737 4.148576 1.093580 1.778548 0.000000 9.300552 7.893274 7.271919 9.586162 6.201635 10.369145 7.549305 6.453471 9.967044 10.798164 10.471965 8.928069 9.091640 9.264378 10.404494 10.339055 10.670620 11.293288 9.509218 10.474882 9.719801 8.791969 2.440555 3.047353 2.780915 4.045961 3.384340 3.055652 2.793442 3.393185 4.053644 1.094952 1.786242 1.786632 0.000000 5.150562 3.799877 3.730998 6.125335 2.974219 7.119787 3.174965 2.042694 5.592511 6.491898 6.028876 4.546929 4.921506 4.887109 6.173727 6.280737 6.565253 6.958227 5.128680 6.049410 5.524793 4.433041 2.340529 3.512891 4.476696 3.646240 3.657436 3.491350 4.461159 3.624201 3.621510 3.523694 3.669102 3.662688 4.484836 0.000000 2.788597 2.404468 1.394600 1.402542 2.161571 2.157529 3.820341 4.588960 4.292774 4.896549 4.793341 4.761302 5.175042 6.058165 7.314747 7.477928 8.204901 7.412153 6.280326 6.433710 7.282562 5.608317 6.303222 7.617502 8.328435 7.322351 8.225694 5.770239 6.750256 5.233033 5.334451 7.510789 8.126464 7.141496 8.234046 5.048538 0.000000 3.874758 3.391643 2.150809 2.158029 2.487701 2.478429 4.734428 5.329813 5.378262 5.969718 5.859708 5.787302 6.169798 7.062264 8.347718 8.489878 9.219144 8.481591 7.247811 7.438465 8.217070 6.506407 6.294735 7.630955 8.221932 7.357335 8.351446 5.461629 6.345958 4.846002 5.024897 7.448034 8.182541 7.046725 8.058527 5.424815 1.086232 0.000000 1.392652 2.429035 2.825391 1.398496 3.911565 2.154051 3.662283 4.902800 2.614026 2.936750 3.011433 3.771659 4.211006 5.058059 6.042774 6.287381 7.008931 5.816198 5.310579 5.104758 6.399870 4.968313 7.970421 9.145647 10.012368 8.772340 9.555592 7.820509 8.866207 7.396417 7.352165 9.213647 9.623830 8.887943 10.070944 6.176908 2.433817 3.413380 0.000000 2.158392 3.417260 3.911969 2.162690 4.998143 2.487176 4.499400 5.794662 2.888885 2.901203 3.106665 4.296203 4.686749 5.483231 6.281669 6.551669 7.252798 5.867717 5.700222 5.296873 6.779986 5.497546 9.035884 10.170455 11.051472 9.762471 10.556429 8.893840 9.935254 8.474591 8.397210 10.284863 10.670804 9.956230 11.151416 7.193569 3.419481 4.310834 1.086586 0.000000 4.893352 4.197816 5.173494 6.958883 5.110795 8.041843 2.734781 2.062418 4.307424 4.966138 4.634354 2.807146 3.031970 2.202931 3.008544 3.125692 3.202473 4.006210 2.943432 3.961493 3.070660 3.064800 5.648497 6.308392 7.370944 6.317761 5.945590 6.975155 7.928447 7.056600 6.989435 6.435909 6.085052 6.522213 7.476167 3.488449 6.491615 7.318514 6.277749 6.969382 0.000000 0.2959980 0.1468495 0.1043107 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 79. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 352 352 352 352 352 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1113.15710732997 -1113.15710733 1 1.009152900416e+03 -5.863177015767e+03 2.081224345304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1606898380. IVT= 401572 IEndB= 401572 NGot= 5242880000 MDV= 3658731089 LenX= 3658731089 LenY= 3658603912 Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5242879251 using IRadAn= 2. Defaulting to unpruned grid for atomic number 79. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1607615141. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 56280 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. Defaulting to unpruned grid for atomic number 79. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 3.61D+02 9.66D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 4.26D+01 1.70D+00. 123 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 9.18D-01 1.07D-01. 123 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 3.18D-03 6.81D-03. 123 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.78D-06 2.99D-04. 90 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 4.16D-09 7.49D-06. 14 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.19D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 2.02D-14 1.00D-09 XBig12= 2.91D-15 4.60D-09. 1 vectors produced by pass 8 Test12= 2.02D-14 1.00D-09 XBig12= 1.28D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 723 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.376 18.263 402.395 16.158 12.908 204.865 446.886 30.357 451.553 24.384 19.532 250.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5936.400S 2024-01-29T10:09:18.000 -10.21416 -10.21329 -10.21251 -10.21197 -10.21012 -10.20341 -10.20246 -10.20234 -10.20232 -10.20215 -10.20059 -10.20049 -6.60974 -4.77126 -4.77124 -4.76899 -4.18187 -2.37097 -2.34898 -2.34783 -0.91836 -0.87809 -0.82604 -0.82544 -0.80009 -0.77987 -0.74558 -0.73736 -0.73372 -0.72141 -0.72116 -0.67218 -0.64338 -0.60070 -0.58162 -0.57707 -0.55463 -0.51346 -0.50723 -0.49433 -0.49327 -0.47571 -0.46235 -0.45971 -0.45640 -0.45623 -0.44862 -0.44271 -0.43034 -0.42972 -0.42837 -0.42635 -0.41914 -0.41563 -0.40662 -0.40077 -0.39126 -0.38646 -0.38091 -0.37620 -0.37344 -0.37170 -0.36294 -0.35546 -0.34648 -0.33653 -0.33295 -0.32132 -0.32060 -0.30432 -0.29754 -0.28054 -0.26497 -0.23763 -0.10601 -0.06756 -0.05600 -0.02102 -0.01722 -0.01452 -0.00867 0.01978 0.03548 0.04315 0.05077 0.05362 0.08062 0.08821 0.08994 0.09481 0.09639 0.09931 0.11102 0.11213 0.11403 0.11909 0.12590 0.12817 0.13193 0.14097 0.14473 0.14870 0.15264 0.15549 0.15676 0.16136 0.16929 0.17521 0.17872 0.18092 0.18451 0.18967 0.19396 0.19833 0.20913 0.21166 0.21575 0.21761 0.23719 0.24300 0.25121 0.25624 0.26178 0.27128 0.28662 0.31963 0.32561 0.33721 0.34466 0.35703 0.37808 0.38995 0.39371 0.39577 0.41877 0.42806 0.43600 0.45121 0.46132 0.47774 0.47919 0.48508 0.49548 0.51115 0.51549 0.52709 0.53626 0.54968 0.55948 0.56416 0.56759 0.57575 0.58402 0.59513 0.59855 0.60584 0.60893 0.61888 0.62290 0.62480 0.62977 0.63154 0.64393 0.65811 0.66274 0.66914 0.67414 0.68483 0.68577 0.69373 0.69759 0.70328 0.71113 0.71819 0.72477 0.73200 0.75445 0.75897 0.77302 0.77654 0.78427 0.79630 0.80645 0.81144 0.81879 0.82458 0.83184 0.83592 0.85154 0.85469 0.85904 0.86088 0.86898 0.87766 0.87888 0.88524 0.89177 0.89232 0.89670 0.90011 0.90865 0.91484 0.92113 0.92434 0.92729 0.93197 0.94452 0.94707 0.95981 0.96430 0.96723 0.98224 0.99036 1.00471 1.02020 1.02264 1.02791 1.04712 1.07134 1.07600 1.08879 1.10439 1.12871 1.15336 1.15766 1.17616 1.19798 1.20831 1.22784 1.25320 1.27914 1.28586 1.30688 1.32410 1.32733 1.34824 1.36907 1.37298 1.38567 1.41632 1.42695 1.43523 1.44152 1.46312 1.47042 1.48261 1.53244 1.55714 1.61117 1.62164 1.63885 1.67417 1.68014 1.70750 1.71477 1.73674 1.75164 1.76219 1.77386 1.79397 1.79688 1.80011 1.80932 1.82434 1.83575 1.87107 1.87728 1.88124 1.90497 1.91524 1.93406 1.96099 1.97567 1.98078 1.99728 2.02564 2.03038 2.05035 2.05664 2.06761 2.08113 2.10626 2.14433 2.15688 2.17832 2.20492 2.20728 2.20752 2.21536 2.21699 2.22102 2.23249 2.23613 2.24093 2.24222 2.25661 2.25872 2.26018 2.26741 2.28988 2.31876 2.33703 2.37344 2.38969 2.41573 2.44636 2.49042 2.50687 2.53686 2.57099 2.60395 2.65684 2.66568 2.67059 2.70859 2.71322 2.72223 2.74112 2.78928 2.82273 2.86628 2.95536 2.99099 3.21659 3.41900 20.14342 43.62174 43.67694 43.94334 87.90433 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 C C C C H H C C C H H C H C C H H H C H H H P C H H H C H H H C H H H Au C H C H Br 0.089542 0.120449 -0.191506 -0.134371 0.192239 0.154051 0.072960 -0.321934 -0.358467 0.188144 0.187563 -0.157301 0.207447 -0.006601 -0.465234 0.196024 0.197513 0.207952 -0.465076 0.204618 0.199510 0.209152 0.650448 -0.654865 0.205389 0.217740 0.217159 -0.657340 0.206062 0.217664 0.218035 -0.654994 0.217173 0.217833 0.205411 -0.064154 -0.154801 0.153556 -0.194100 0.152483 0.174629 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 7 8 9 12 14 15 19 23 24 28 32 36 37 39 41 C C C C C C C C C C C P C C C Au C C Br 0.089542 0.120449 0.000733 0.019680 0.072960 -0.321934 0.017240 0.050146 -0.006601 0.136255 0.148204 0.650448 -0.014577 -0.015579 -0.014578 -0.064154 -0.001245 -0.041617 0.174629 1.00000 -5.87776678e-01 3.60648298e-01 4.05076507e-01 3.80376087e+02 1.82629215e+01 4.02394718e+02 1.61579183e+01 1.29078930e+01 2.04864723e+02 -0.0007 -0.0006 0.0010 4.0439 6.8709 11.5837 22.2627 29.3840 34.2137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6041 29.3553 33.5543 53.4343 70.5340 78.8959 96.7441 118.6846 156.2156 164.1376 174.4442 179.8083 192.7879 196.6804 214.7869 217.8266 225.6504 229.8131 247.5803 249.3382 254.2315 270.6734 275.7525 307.1366 313.4114 335.2016 351.8282 386.2210 424.8242 460.7872 492.2174 520.6718 534.7076 548.5220 602.4851 668.4979 678.3225 678.9409 742.0470 742.2636 743.5663 766.8850 780.4871 816.7860 823.6028 844.5374 880.6526 885.6127 887.2765 888.5380 937.2664 955.3799 962.6103 972.5541 991.5973 991.7667 997.5482 1004.6705 1008.1580 1034.4736 1057.8020 1082.5639 1115.2358 1121.6923 1137.7117 1197.6952 1208.5331 1221.9472 1257.0870 1267.6030 1289.6869 1319.2625 1337.8590 1353.7577 1354.6333 1374.3986 1376.1557 1430.8750 1444.2246 1474.6275 1477.9629 1478.7151 1485.4162 1487.5478 1488.7875 1499.7574 1500.3915 1504.4711 1507.3052 1512.5845 1519.4073 1530.9185 1631.5714 1644.5091 1665.2956 2245.5945 3049.4857 3062.6877 3064.3657 3064.5583 3065.2708 3076.5560 3119.4545 3129.6402 3138.7858 3149.6313 3150.7500 3151.5274 3157.5969 3158.2033 3160.2241 3168.8448 3172.9341 3191.3309 3197.3180 3206.6586 3217.7146 3.4362 4.3078 4.0864 5.3198 4.1956 5.8124 4.8448 9.9377 3.3759 3.4743 4.0791 4.1617 2.5682 1.2848 3.1829 1.0585 1.1784 3.2414 1.9331 2.5811 2.2086 3.0019 1.7868 1.5816 2.9302 2.4482 3.8206 2.9632 3.5333 3.6271 3.2931 6.3169 2.8362 3.7564 5.7814 4.2342 6.3926 4.2667 2.7731 3.7931 3.6283 2.6952 1.8923 5.2424 1.1596 3.1698 2.5910 1.2450 1.3719 1.2486 1.7899 1.4413 1.8656 2.5864 1.3829 1.3855 1.2960 1.4709 2.1620 1.4383 2.1931 2.0112 2.2771 3.4523 2.3886 1.1441 1.8477 1.4331 1.7764 3.4001 2.8419 2.6355 1.7041 1.2083 1.2081 3.5343 1.2004 1.2302 1.1927 1.0530 1.0481 1.0479 1.0477 1.0505 1.0478 1.0474 1.1820 1.0585 2.4670 1.1847 1.7165 1.0625 6.0159 7.8547 8.0657 2.3224 1.0455 1.0328 1.0326 1.0327 1.0432 1.0600 1.1022 1.0887 1.0937 1.1043 1.1046 1.1050 1.1043 1.1046 1.1037 1.1062 1.1058 1.0863 1.0892 1.0935 1.0973 0.0009 0.0022 0.0027 0.0089 0.0123 0.0213 0.0267 0.0825 0.0485 0.0551 0.0731 0.0793 0.0562 0.0293 0.0865 0.0296 0.0354 0.1009 0.0698 0.0945 0.0841 0.1296 0.0800 0.0879 0.1696 0.1621 0.2786 0.2604 0.3757 0.4537 0.4701 1.0090 0.4778 0.6659 1.2364 1.1149 1.7330 1.1588 0.8996 1.2313 1.1819 0.9339 0.6792 2.0606 0.4634 1.3321 1.1839 0.5753 0.6363 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