Gaussian 16 GINC-IRENE4438 PENASFRA me_xanthene_h2 ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 269.0203999999999 0 1 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.0982,1.4254,1.0256;-.7406,1.2921,1.341;.1843,2.2706,1.0024;-.2435,3.4434,.3933;-1.5906,3.6517,.107;-2.4783,2.6191,.4046;-.3982,.3898,1.8379;1.2353,2.1314,1.2285;.4843,4.2109,.1604;-2.1616,4.9644,-.4202;-3.8158,2.776,.1327;-1.1067,5.8016,-1.1465;-1.5332,6.7475,-1.4859;-.2871,6.0569,-.4719;-.6963,5.2734,-2.0108;-2.6923,5.7748,.7867;-1.8721,6.0116,1.4704;-3.1446,6.7091,.4419;-3.4478,5.2119,1.3397;-3.3466,4.6241,-1.3195;-4.1548,3.5583,-.9438;-3.6913,5.345,-2.4635;-5.3293,3.211,-1.6377;-4.8281,5.0123,-3.1813;-3.0739,6.1691,-2.7964;-5.6468,3.968,-2.7668;-5.0918,5.5772,-4.0682;-6.5384,3.7365,-3.3351;-3.0771,.2245,1.3176;-6.0874,2.1024,-1.2221;-3.0229,-.4731,2.7264;-3.8282,-.0025,3.3127;-3.2615,-1.5405,2.6916;-2.1011,-.3189,3.293;-4.0405,-.3425,.2168;-3.4362,-1.0714,-.3473;-4.8825,-.905,.6331;-4.4092,.3935,-.4996;-6.6553,2.1678,.1183;-7.5316,2.8346,.1556;-6.9701,1.1655,.4202;-5.9136,2.5172,.8323;-7.0222,1.5521,-2.1819;-7.3614,.5806,-1.8151;-7.9132,2.1835,-2.3361;-6.5305,1.3988,-3.1442;-3.8656,1.1021,1.2968;-5.3982,1.3824,-1.1405; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_xanthene_h2.log nprocshared=128 mem=30GB chk=me_xanthene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_xanthene_h2 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 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 1.4002 1.3983 1.5766 1.3883 1.0855 1.389 1.084 1.3929 1.0831 1.3939 1.5254 1.3738 1.5302 1.5476 1.5259 1.3733 1.0917 1.0918 1.0929 1.0938 1.0937 1.0924 1.3894 1.3955 1.4076 1.385 1.0822 1.3959 1.4059 1.3902 1.0841 1.0823 1.573 1.5689 1.18 1.4572 1.4483 1.0 1.1016 1.0943 1.093 1.1021 1.0949 1.0912 1.1017 1.0931 1.0872 1.0925 1.1029 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.4152 119.1992 124.3156 121.5968 119.2121 119.1693 119.7906 120.2974 119.9016 120.952 119.0561 119.9786 117.4666 124.1787 118.2213 123.6525 116.7454 119.5498 112.1374 108.0287 107.6061 108.6636 112.1855 108.0636 117.4201 110.635 110.6237 111.7018 106.4231 108.6379 108.6462 110.0977 110.0789 111.2261 108.7987 108.2832 108.2899 117.6104 124.0418 118.3076 120.3537 116.8626 122.7768 120.2329 120.3056 119.4614 117.0463 119.9178 122.9591 120.6198 119.8912 119.4846 120.9681 119.7424 119.2877 118.8357 121.7768 81.0901 119.2925 111.6319 81.1442 116.5299 116.8541 102.718 112.0314 103.051 103.0269 105.1905 113.3659 115.5132 105.9213 106.2806 109.7528 105.1499 113.024 115.1058 106.0569 107.1753 109.6573 111.6067 108.9734 110.6509 108.4568 109.0177 108.0427 108.4061 113.3631 110.2944 107.7721 108.1211 108.7286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -2.6432 179.0678 174.4454 -3.8436 -0.5311 -177.8827 -177.4538 5.1946 47.9071 -128.5228 157.7625 -135.2501 48.32 -25.3947 3.1522 -178.0273 -178.558 0.2625 -0.4281 178.243 -179.2533 -0.5822 -2.563 173.1535 178.7781 -5.5053 3.0871 -179.6316 -172.8916 4.3897 24.1867 -95.5309 148.0208 -160.1267 80.1557 -36.2926 -151.1617 31.3725 -178.2432 -60.5641 60.5977 -58.8973 58.7818 179.9436 60.5217 178.2008 -60.6374 62.1723 -177.8877 -57.8597 -59.7128 60.2272 -179.7448 178.3229 -61.7372 58.2908 36.8401 -145.5107 160.6449 -21.7058 -79.5854 98.0638 -30.7923 148.2782 -5.7133 175.2729 176.4991 -2.5147 -176.354 3.5536 1.28 -178.8124 -177.3183 -0.4101 1.7277 178.6359 0.6497 179.8842 -179.2587 -0.0242 0.2885 179.7976 -176.5176 2.9915 62.1589 -161.5622 -49.6441 -121.1231 15.1557 127.0739 -1.4558 179.0329 179.3066 -0.2047 96.8345 -147.8916 -20.0031 -86.6454 28.6286 156.517 5.222 120.4959 -111.6156 85.1645 -159.5952 -32.5269 -91.2494 23.9909 151.0591 158.8503 -85.9094 41.1589 75.8858 -164.3621 -45.7036 -62.4174 57.3347 175.9932 -172.5026 -52.7504 65.9081 167.152 -73.2329 48.9521 -54.6904 64.9247 -172.8903 55.4101 175.0251 -62.7899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00231 0.00384 0.00393 0.00692 0.00920 0.01039 0.01107 0.01246 0.01399 0.01605 0.01630 0.01848 0.01917 0.02059 0.02169 0.02175 0.02203 0.02212 0.02222 0.02228 0.02241 0.02252 0.02310 0.02598 0.03470 0.03577 0.04111 0.04572 0.04894 0.05146 0.05289 0.05314 0.05366 0.05429 0.05442 0.05574 0.05621 0.05651 0.05740 0.06121 0.06274 0.06311 0.06415 0.06493 0.06643 0.08213 0.08520 0.13077 0.14674 0.15520 0.15677 0.15719 0.15936 0.15987 0.15993 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16017 0.16037 0.16054 0.16080 0.16121 0.16156 0.16208 0.16364 0.17316 0.17561 0.17901 0.18163 0.19203 0.21680 0.22038 0.22141 0.22950 0.23297 0.23477 0.23749 0.24283 0.25106 0.25434 0.25968 0.27183 0.27872 0.28693 0.29421 0.30363 0.31351 0.33386 0.33435 0.33486 0.33536 0.34279 0.34341 0.34383 0.34389 0.34436 0.34469 0.34480 0.34529 0.34536 0.34612 0.34617 0.34707 0.34898 0.35156 0.35472 0.35501 0.35524 0.35676 0.35738 0.35849 0.36156 0.36944 0.38412 0.39979 0.42125 0.42760 0.43552 0.44457 0.44888 0.46060 0.46316 0.46475 0.47079 0.47220 0.47687 0.47782 0.49199 0.52821 0.85763 -3.45040820e-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 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.65002 2.62270 3.10585 2.63114 2.05281 2.63298 2.05114 2.63164 2.04756 2.62916 2.90513 2.65079 2.88902 2.92132 2.89502 2.54112 2.06533 2.06309 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1.92711 1.94833 1.86481 1.89788 1.89253 1.91284 1.92671 1.94444 1.89662 1.88646 1.89569 2.01647 2.23199 2.03472 2.10732 2.03033 2.14437 2.11248 2.09692 2.07377 2.09803 2.00115 2.18374 2.11725 2.08553 2.08017 2.05748 2.12390 2.10151 1.98209 1.84066 1.92057 1.94295 1.87921 1.89726 1.95067 1.99354 1.85992 1.94996 1.82676 1.87072 1.94587 1.95753 1.96954 1.85328 1.86676 1.86387 1.92557 1.96209 1.98891 1.86298 1.83949 1.87658 1.89866 1.89106 1.88808 1.93530 1.93273 1.91680 1.88079 1.91268 1.89782 1.92087 1.91496 1.93575 -0.06214 3.12604 2.85984 -0.23516 0.15042 -3.09853 -2.77742 0.25681 0.69590 -1.43616 2.80376 -2.68257 1.46855 -0.57472 -0.03539 -3.13071 3.05960 -0.03572 0.06060 -3.06839 -3.12700 0.02720 0.01477 -3.08121 -3.13957 0.04763 -0.12957 3.11983 2.96987 -0.06392 0.32707 -1.78480 2.45629 -2.76815 1.40316 -0.63894 -2.23873 0.80730 -3.14000 -1.07938 1.02726 -1.02459 1.03603 -3.14051 1.06294 3.12356 -1.05298 1.09288 -3.10185 -0.99408 -1.05116 1.03729 -3.13813 3.11346 -1.08127 1.02650 0.67196 -2.46777 2.80922 -0.33051 -1.38067 1.76278 -0.78569 2.30548 0.00103 -3.08677 3.14098 0.05319 3.13807 0.00186 -0.00165 -3.13785 3.12201 -0.04289 -0.07117 3.04711 -0.03229 3.13264 3.10399 -0.01427 0.03445 -3.13321 -3.08125 0.03428 1.56244 -2.48548 -0.42334 -1.60378 0.63148 2.69362 0.01551 -3.10036 3.13384 0.01797 -3.12926 -1.05349 1.05257 -1.05497 1.02080 3.12686 1.02295 3.09873 -1.07840 1.14459 -3.06129 -0.92047 -1.01248 1.06482 -3.07754 -3.07959 -1.00230 1.13853 1.12463 -3.05311 -0.97595 -1.13367 0.97177 3.04893 3.13089 -1.04686 1.03030 2.94150 -1.25163 0.86689 -1.10606 0.98399 3.10251 0.88553 2.97558 -1.18909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001462 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.561011e-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 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 1.4023 1.3879 1.6435 1.3923 1.0863 1.3933 1.0854 1.3926 1.0835 1.3913 1.5373 1.4027 1.5288 1.5459 1.532 1.3447 1.0929 1.0917 1.0928 1.093 1.094 1.0917 1.3895 1.3906 1.384 1.3961 1.0835 1.385 1.4705 1.3912 1.0831 1.0831 1.6294 1.6508 1.2583 1.4926 1.4863 1.0544 1.0986 1.1 1.098 1.0984 1.0998 1.1023 1.0892 1.0891 1.0877 1.0887 1.089 1.087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.3329 123.8983 121.5302 122.1935 118.861 118.8929 120.9064 119.8175 119.2237 119.517 119.6761 120.8029 116.3387 125.4364 118.1755 127.1788 116.0391 116.5179 112.0754 109.3617 106.5083 109.0089 111.3435 108.4519 112.954 110.623 110.4156 111.6313 106.846 108.7403 108.4342 109.5978 110.392 111.4086 108.6683 108.0861 108.6151 115.5346 127.8836 116.5817 120.74 116.3309 122.8623 121.0363 120.1452 118.8178 120.2085 114.658 125.1185 121.3093 119.4917 119.1857 117.8852 121.6899 120.4079 113.5647 105.4605 110.0393 111.3284 107.6712 108.7028 111.766 114.2217 106.566 111.7247 104.665 107.1823 111.492 112.1586 112.8457 106.1843 106.9566 106.7917 110.3296 112.4199 113.953 106.7416 105.3953 107.5192 108.7865 108.35 108.179 110.8842 110.7369 109.8241 107.7611 109.5893 108.7369 110.0577 109.7186 110.9099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 -3.5603 179.1089 163.8579 -13.4729 8.6183 -177.5331 -159.1348 14.7138 39.8935 -82.2698 160.6639 -153.6783 84.1584 -32.9079 -2.0276 -179.3755 175.3024 -2.0455 3.4722 -175.8058 -179.1644 1.5576 0.8461 -176.5409 -179.8842 2.7288 -7.4236 178.7533 170.1614 -3.6617 18.7382 -102.2637 140.7323 -158.6053 80.3928 -36.6112 -128.2666 46.2582 -179.9135 -61.8486 58.8534 -58.7081 59.3567 -179.9412 60.8978 178.9626 -60.3353 62.6211 -177.7194 -56.9531 -60.2255 59.434 -179.7997 178.3913 -61.9493 58.817 38.502 -141.3898 160.9584 -18.9334 -79.1055 101.0026 -45.0218 132.0886 0.0612 -176.8554 179.9657 3.0491 179.7962 0.1044 -0.0947 -179.7865 178.8771 -2.4613 -4.0798 174.5819 -1.8508 179.4864 177.8451 -0.8178 1.9745 -179.5186 -176.5384 1.9685 89.5286 -142.3985 -24.2485 -91.8854 36.1875 154.3374 0.8892 -177.6377 179.556 1.0292 -179.3268 -60.3929 60.2748 -60.4774 58.4565 179.1242 58.5794 177.5133 -61.819 65.5802 -175.3963 -52.7391 -58.0124 61.011 -176.3318 -176.4514 -57.4279 65.2293 64.4423 -174.9244 -55.9125 -64.9505 55.6828 174.6947 179.3928 -59.9739 59.038 168.5362 -71.7117 49.6701 -63.3699 56.3822 177.764 50.7382 170.4903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 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 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.0982,1.4254,1.0256;-.7406,1.2921,1.341;.1843,2.2706,1.0024;-.2435,3.4434,.3933;-1.5907,3.6517,.107;-2.4784,2.6191,.4046;-.3982,.3898,1.8379;1.2353,2.1314,1.2285;.4843,4.2109,.1604;-2.1616,4.9644,-.4202;-3.8158,2.776,.1327;-1.1067,5.8016,-1.1465;-1.5332,6.7475,-1.4859;-.2871,6.0569,-.4719;-.6963,5.2734,-2.0108;-2.6923,5.7748,.7867;-1.8721,6.0116,1.4704;-3.1445,6.7091,.4419;-3.4478,5.2119,1.3397;-3.3466,4.6241,-1.3195;-4.1548,3.5583,-.9438;-3.6913,5.345,-2.4635;-5.3293,3.211,-1.6377;-4.8281,5.0123,-3.1813;-3.0739,6.1691,-2.7964;-5.6468,3.968,-2.7668;-5.0918,5.5772,-4.0682;-6.5384,3.7365,-3.3351;-3.0771,.2245,1.3176;-6.0874,2.1024,-1.2221;-3.023,-.4731,2.7264;-3.8282,-.0025,3.3127;-3.2615,-1.5405,2.6916;-2.1011,-.3189,3.293;-4.0405,-.3425,.2168;-3.4362,-1.0713,-.3473;-4.8825,-.905,.6331;-4.4091,.3935,-.4996;-6.6553,2.1678,.1183;-7.5315,2.8346,.1556;-6.9701,1.1655,.4202;-5.9136,2.5172,.8323;-7.0222,1.5521,-2.1819;-7.3614,.5806,-1.8151;-7.9132,2.1835,-2.3361;-6.5305,1.3988,-3.1442;-3.8656,1.1021,1.2968;-5.3982,1.3824,-1.1405; 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-0.000005262 -0.000002697 -0.000007463 0.000003425 -0.000000844 -0.000002910 0.000003531 0.000001975 -0.000003273 -0.000000914 0.000001129 -0.000000062 -0.000004644 -0.000012279 -0.000006515 -0.000000902 0.000000353 -0.000003285 0.000001967 0.000001437 0.000000667 -0.000003742 0.000007437 -0.000001753 0.000000670 0.000000869 0.000002353 0.000002177 0.000000923 0.000002570 -0.000000178 0.000000492 0.000001244 0.000000963 -0.000000645 0.000002104 -0.000006643 -0.000009919 -0.000010169 -0.000000782 0.000002407 0.000002869 -0.000000065 0.000003613 0.000005336 -0.000000745 0.000002875 0.000001729 -0.000011525 0.000001023 0.000010538 -0.000005837 0.000003181 -0.000003999 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3197;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8557,.6811;-.7439,.2741,1.6852;1.0332,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5144;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.3759,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-4.6816,.9844,1.3296;-5.3075,1.7399,.018; Gaussian 16 GINC-IRENE4438 PENASFRA me_xanthene_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/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 0 0 0 0 0 0 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.4,21.4/rA:48nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHB4N4CHHHCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;s29;s30;/rC:-2.373,1.5613,1.1316;-1.0164,1.2601,1.3197;-.0051,2.163,1.0022;-.3029,3.4022,.4391;-1.6333,3.7715,.2577;-2.5914,2.8557,.6811;-.7439,.2741,1.6852;1.0332,1.8857,1.154;.5021,4.0615,.137;-2.115,5.0668,-.4157;-3.9327,3.2353,.525;-1.0245,5.7078,-1.2744;-1.3911,6.6261,-1.7399;-.1681,5.986,-.6571;-.6792,5.03,-2.0591;-2.5585,6.0744,.6696;-1.7042,6.3338,1.3;-2.9428,6.9883,.207;-3.3367,5.6539,1.3095;-3.3385,4.6909,-1.2575;-4.1929,3.755,-.6876;-3.6903,5.1705,-2.5144;-5.3079,3.26,-1.3413;-4.8452,4.7227,-3.1584;-3.0633,5.8996,-3.0137;-5.6638,3.7552,-2.5848;-5.0998,5.1193,-4.1336;-6.5357,3.3907,-3.1141;-3.5693,.4344,1.1213;-6.0139,2.1879,-.624;-3.3759,-.7312,2.2435;-4.1865,-1.4713,2.1988;-2.4404,-1.2921,2.1021;-3.358,-.3375,3.2683;-3.5676,-.1952,-.4048;-2.6311,-.7375,-.5928;-4.3863,-.9123,-.5636;-3.6317,.5634,-1.2019;-7.0633,2.7301,.2884;-7.8288,3.2219,-.3104;-7.4862,1.9019,.8551;-6.591,3.4377,.9662;-6.5498,1.1161,-1.5034;-6.8627,.29,-.8671;-7.4007,1.4971,-2.0662;-5.7592,.7851,-2.1719;-4.6816,.9844,1.3296;-5.3075,1.7399,.018; me_xanthene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 29 30 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 47 39 43 48 32 33 34 36 37 38 40 41 42 44 45 46 1.4023 1.3879 1.6435 1.3923 1.0863 1.3933 1.0854 1.3926 1.0835 1.3913 1.5373 1.4027 1.5288 1.5459 1.532 1.3447 1.0929 1.0917 1.0928 1.093 1.094 1.0917 1.3895 1.3906 1.384 1.3961 1.0835 1.385 1.4705 1.3912 1.0831 1.0831 1.6294 1.6508 1.2583 1.4926 1.4863 1.0544 1.0986 1.1 1.098 1.0984 1.0998 1.1023 1.0892 1.0891 1.0877 1.0887 1.089 1.087 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 1 31 31 35 23 23 23 39 39 43 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 47 35 47 47 39 43 48 43 48 48 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 113.3329 123.8983 121.5302 122.1935 118.861 118.8929 120.9064 119.8175 119.2237 119.517 119.6761 120.8029 116.3387 125.4364 118.1755 127.1788 116.0391 116.5179 112.0754 109.3617 106.5083 109.0089 111.3435 108.4519 112.954 110.623 110.4156 111.6313 106.846 108.7403 108.4342 109.5978 110.392 111.4086 108.6683 108.0861 108.6151 115.5346 127.8836 116.5817 120.74 116.3309 122.8623 121.0363 120.1452 118.8178 120.2085 114.658 125.1185 121.3093 119.4917 119.1857 117.8852 121.6899 120.4079 113.5647 105.4605 110.0393 111.3284 107.6712 108.7028 111.766 114.2217 106.566 111.7247 104.665 107.1823 111.492 112.1586 112.8457 106.1843 106.9566 106.7917 110.3296 112.4199 113.953 106.7416 105.3953 107.5192 108.7865 108.35 108.179 110.8842 110.7369 109.8241 107.7611 109.5893 108.7369 110.0577 109.7186 110.9099 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 29 29 2 2 29 29 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 21 26 26 26 22 22 27 27 1 1 1 35 35 35 47 47 47 1 1 1 31 31 31 47 47 47 23 23 23 43 43 43 48 48 48 23 23 23 39 39 39 48 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 30 30 26 26 26 26 31 31 31 31 31 31 31 31 31 35 35 35 35 35 35 35 35 35 39 39 39 39 39 39 39 39 39 43 43 43 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 47 31 35 47 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 48 39 43 48 23 28 23 28 32 33 34 32 33 34 32 33 34 36 37 38 36 37 38 36 37 38 40 41 42 40 41 42 40 41 42 44 45 46 44 45 46 44 45 46 -3.5603 179.1089 163.8579 -13.4729 8.6183 -177.5331 -159.1348 14.7138 39.8935 -82.2698 160.6639 -153.6783 84.1584 -32.9079 -2.0276 -179.3755 175.3024 -2.0455 3.4722 -175.8058 -179.1644 1.5576 0.8461 -176.5409 -179.8842 2.7288 -7.4236 178.7533 170.1614 -3.6617 18.7382 -102.2637 140.7323 -158.6053 80.3928 -36.6112 -128.2666 46.2582 -179.9135 -61.8486 58.8534 -58.7081 59.3567 -179.9412 60.8978 178.9626 -60.3353 62.6211 -177.7194 -56.9531 -60.2255 59.434 -179.7997 178.3913 -61.9493 58.817 38.502 -141.3898 160.9584 -18.9334 -79.1055 101.0026 -45.0218 132.0886 0.0612 -176.8554 179.9657 3.0491 179.7962 0.1044 -0.0947 -179.7865 178.8771 -2.4613 -4.0798 174.5819 -1.8508 179.4864 177.8451 -0.8178 1.9745 -179.5186 -176.5384 1.9685 89.5286 -142.3985 -24.2485 -91.8854 36.1875 154.3374 0.8892 -177.6377 179.556 1.0292 -179.3268 -60.3929 60.2748 -60.4774 58.4565 179.1242 58.5794 177.5133 -61.819 65.5802 -175.3963 -52.7391 -58.0124 61.011 -176.3318 -176.4514 -57.4279 65.2293 64.4423 -174.9244 -55.9125 -64.9505 55.6828 174.6947 179.3928 -59.9739 59.038 168.5362 -71.7117 49.6701 -63.3699 56.3822 177.764 50.7382 170.4903 -68.1279 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|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 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. 0.00039 0.00203 0.00262 0.00316 0.00326 0.00390 0.00415 0.00477 0.01036 0.01278 0.01497 0.01596 0.01724 0.01780 0.01832 0.01957 0.01969 0.02193 0.02316 0.02406 0.02477 0.02628 0.02764 0.02916 0.02964 0.03016 0.03345 0.03449 0.03700 0.03880 0.03985 0.04077 0.04132 0.04502 0.04565 0.04603 0.04661 0.04694 0.04728 0.04752 0.04786 0.04878 0.04943 0.04969 0.05590 0.06143 0.07495 0.07684 0.09504 0.10009 0.10154 0.10334 0.10851 0.11081 0.11254 0.11405 0.11572 0.11930 0.12093 0.12295 0.12330 0.12465 0.12563 0.13154 0.13837 0.14025 0.14239 0.14611 0.14690 0.15142 0.15621 0.15848 0.15884 0.16508 0.16820 0.17412 0.17542 0.18192 0.18527 0.18687 0.18929 0.19259 0.19365 0.19409 0.19775 0.20133 0.20871 0.21209 0.21906 0.22679 0.24605 0.25294 0.27057 0.27851 0.28087 0.28664 0.30532 0.30754 0.31835 0.32112 0.32276 0.32441 0.32554 0.32829 0.33125 0.33292 0.33722 0.33968 0.34040 0.34166 0.34187 0.34671 0.34706 0.34822 0.35059 0.35142 0.35273 0.35562 0.35595 0.35720 0.35854 0.36065 0.36206 0.36498 0.36628 0.36828 0.37599 0.39418 0.40916 0.43421 0.44638 0.46454 0.46809 0.47871 0.49947 0.51351 0.55972 0.84729 Angle between quadratic step and forces= 75.79 degrees. 1 2 3 0.00496334 0.00001006 0.00000000 0.00000578 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.65002 2.62270 3.10585 2.63114 2.05281 2.63298 2.05114 2.63164 2.04756 2.62916 2.90513 2.65079 2.88902 2.92132 2.89502 2.54112 2.06533 2.06309 2.06517 2.06546 2.06745 2.06303 2.62575 2.62778 2.61541 2.63826 2.04747 2.61724 2.77875 2.62890 2.04674 2.04680 3.07921 3.11964 2.37778 2.82059 2.80869 1.99261 2.07597 2.07865 2.07485 2.07571 2.07828 2.08310 2.05837 2.05804 2.05550 2.05727 2.05784 2.05410 1.97803 2.16243 2.12110 2.13268 2.07451 2.07507 2.11022 2.09121 2.08085 2.08597 2.08874 2.10841 2.03049 2.18928 2.06255 2.21969 2.02526 2.03362 1.95609 1.90872 1.85892 1.90256 1.94331 1.89284 1.97142 1.93074 1.92712 1.94833 1.86482 1.89788 1.89253 1.91284 1.92670 1.94445 1.89662 1.88646 1.89569 2.01646 2.23199 2.03474 2.10731 2.03036 2.14435 2.11248 2.09693 2.07376 2.09803 2.00116 2.18373 2.11725 2.08552 2.08018 2.05749 2.12389 2.10151 1.98208 1.84063 1.92055 1.94305 1.87922 1.89722 1.95069 1.99354 1.85993 1.94996 1.82675 1.87068 1.94590 1.95754 1.96953 1.85327 1.86675 1.86387 1.92562 1.96210 1.98885 1.86299 1.83950 1.87656 1.89868 1.89106 1.88808 1.93529 1.93272 1.91679 1.88079 1.91269 1.89782 1.92087 1.91495 1.93574 -0.06214 3.12604 2.85986 -0.23515 0.15042 -3.09854 -2.77743 0.25680 0.69627 -1.43588 2.80411 -2.68219 1.46884 -0.57435 -0.03539 -3.13069 3.05960 -0.03570 0.06060 -3.06839 -3.12701 0.02719 0.01477 -3.08122 -3.13957 0.04763 -0.12957 3.11983 2.96988 -0.06391 0.32704 -1.78484 2.45624 -2.76818 1.40312 -0.63899 -2.23867 0.80736 -3.14008 -1.07946 1.02719 -1.02465 1.03597 -3.14057 1.06287 3.12349 -1.05305 1.09294 -3.10179 -0.99402 -1.05113 1.03732 -3.13810 3.11352 -1.08122 1.02655 0.67199 -2.46772 2.80925 -0.33045 -1.38065 1.76283 -0.78578 2.30538 0.00107 -3.08671 3.14099 0.05322 3.13804 0.00182 -0.00165 -3.13787 3.12199 -0.04296 -0.07121 3.04703 -0.03230 3.13263 3.10398 -0.01427 0.03446 -3.13319 -3.08118 0.03436 1.56257 -2.48532 -0.42322 -1.60370 0.63159 2.69370 0.01552 -3.10036 3.13384 0.01796 -3.12984 -1.05406 1.05199 -1.05553 1.02026 3.12631 1.02240 3.09819 -1.07894 1.14459 -3.06124 -0.92047 -1.01251 1.06484 -3.07757 -3.07966 -1.00231 1.13847 1.12473 -3.05301 -0.97586 -1.13360 0.97185 3.04900 3.13099 -1.04674 1.03041 2.94151 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-0.03177 3.13315 3.10423 -0.01403 0.03363 -3.13441 -3.08204 0.03310 1.55634 -2.49189 -0.42890 -1.60990 0.62505 2.68804 0.01550 -3.10000 3.13383 0.01833 -3.12918 -1.05337 1.05267 -1.05499 1.02082 3.12686 1.02291 3.09873 -1.07842 1.14381 -3.06232 -0.92131 -1.01329 1.06376 -3.07841 -3.08044 -1.00339 1.13762 1.12269 -3.05501 -0.97797 -1.13567 0.96981 3.04686 3.12868 -1.04902 1.02802 2.93933 -1.25415 0.86464 -1.10858 0.98113 3.09991 0.88271 2.97242 -1.19198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.020122 0.004963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.142145e-07 0.000000 1.402331 0.000000 2.446562 1.392338 0.000000 2.855456 2.423388 1.393314 0.000000 2.489099 2.795586 2.406782 1.392602 0.000000 1.387871 2.331186 2.696627 2.365225 1.391290 0.000000 2.148763 1.086300 2.140153 3.395889 3.880762 3.329572 0.000000 3.421724 2.149339 1.085417 2.143864 3.386776 3.781873 2.457173 0.000000 3.937820 3.398860 2.147143 1.083522 2.158413 3.364451 4.277150 2.459825 0.000000 3.840496 4.325437 3.859292 2.604859 1.537329 2.513744 5.409586 4.742876 2.857453 0.000000 2.367088 3.610839 4.099247 3.634669 2.376146 1.402738 4.503701 5.184411 4.527770 2.746554 0.000000 4.980000 5.148849 4.334435 2.961830 2.543074 3.796475 6.193742 4.973898 2.651891 1.528806 4.220019 0.000000 5.904390 6.188308 5.418440 4.040544 3.492566 4.638710 7.245552 6.060027 3.699201 2.169966 4.804874 1.092926 0.000000 5.257319 5.192449 4.170794 2.810020 2.808591 4.178758 6.200336 4.640720 2.187119 2.166465 4.810022 1.091739 1.754411 0.000000 5.008120 5.073606 4.248000 3.005374 2.803872 3.986544 6.053287 4.810732 2.675095 2.182504 4.525887 1.092840 1.776584 1.772214 0.000000 4.540447 5.096857 4.682881 3.504501 2.515745 3.218823 6.161759 5.539001 3.701678 1.545897 3.157461 2.503322 2.733629 2.735327 3.473901 0.000000 4.822092 5.120168 4.513478 3.361468 2.767166 3.642420 6.147413 5.225035 3.373979 2.172074 3.894572 2.735262 3.069961 2.512182 3.746226 1.092993 0.000000 5.534634 6.145044 5.704916 4.459070 3.473535 4.174521 7.218086 6.537780 4.520854 2.182969 3.894384 2.741217 2.515809 3.074115 3.754195 1.094045 1.776819 0.000000 4.208301 4.968858 4.835323 3.877078 2.747959 2.963128 5.983802 5.772353 4.318166 2.194010 2.611571 3.467791 3.745541 3.744037 4.335742 1.091708 1.768424 1.775183 0.000000 4.053943 4.878978 4.754808 3.708668 2.459431 2.772053 5.907575 5.726868 4.134128 1.531980 2.376762 2.527659 2.787483 3.476997 2.798131 2.497183 3.451242 2.753103 2.741665 0.000000 3.381442 4.510464 4.788313 4.065264 2.728638 2.290668 5.444499 5.847993 4.776740 2.472405 1.344705 3.767846 4.147368 4.601949 3.981559 3.145297 4.098171 3.580206 2.885761 1.389488 0.000000 5.296708 6.094342 5.915412 4.829542 3.724635 4.096004 7.091711 6.823415 5.082881 2.626194 3.611341 2.988766 2.829259 4.064540 3.048531 3.497968 4.455107 3.357035 3.870550 1.390560 2.365063 0.000000 4.196968 5.431167 5.900444 5.314159 4.039922 3.410742 6.237393 6.951673 6.048484 3.783700 2.318344 4.933975 5.179878 5.858122 5.007340 4.418557 5.423274 4.678881 4.079622 2.435812 1.384015 2.764653 0.000000 5.874585 6.833943 6.876736 5.942934 4.784431 4.827776 7.750564 7.823176 6.315895 3.885224 4.075831 4.372390 4.191148 5.452338 4.319561 4.659334 5.686765 4.480898 4.806756 2.425828 2.732520 1.396107 2.378184 0.000000 6.039895 6.670227 6.280239 5.077211 4.156354 4.810307 7.687938 7.089580 5.100662 2.888255 4.514006 2.686718 2.224035 3.734010 2.711290 3.721768 4.543525 3.401879 4.338753 2.149608 3.359433 1.083473 3.847466 2.140396 0.000000 5.427165 6.562673 6.886391 6.165042 4.931997 4.573284 7.386187 7.894565 6.746868 4.361133 3.596877 5.201255 5.216498 6.236638 5.171836 5.060862 6.117159 5.064736 4.917930 2.836239 2.400540 2.429605 1.384986 1.391153 3.397833 0.000000 6.915000 7.829786 7.814845 6.846021 5.754674 5.881952 8.735431 8.719465 7.123040 4.768058 5.158862 5.012909 4.664138 6.095790 4.883955 5.517297 6.521446 5.194893 5.746433 3.399640 3.815542 2.147327 3.361194 1.083089 2.451617 2.139601 0.000000 6.221010 7.393282 7.816629 7.174456 5.962122 5.499773 8.141933 8.818767 7.781372 5.443636 4.476890 6.255106 6.230759 7.301959 6.172401 6.110316 7.175619 6.073025 5.909634 3.919089 3.392471 3.409326 2.160421 2.152624 4.285090 1.083122 2.467622 0.000000 1.643544 2.690470 3.963046 4.465709 3.953477 2.648233 2.885527 4.826043 5.540871 5.092853 2.886714 6.326461 7.160208 6.749228 6.291844 5.747653 6.189846 6.647038 5.228132 4.881610 3.832473 5.971954 4.131743 6.191448 6.871869 5.399067 7.204529 5.956378 0.000000 4.090360 5.441872 6.225014 5.934662 4.740729 3.723320 6.063622 7.274268 6.822597 4.851130 2.597827 6.140594 6.504857 6.971426 6.212574 5.358928 6.282078 5.759090 4.787440 3.718081 2.403300 4.227179 1.470454 3.770203 5.309749 2.534474 4.663277 2.814193 3.478088 0.000000 2.738179 3.222786 4.612979 5.457466 5.220514 3.990292 2.872243 5.241745 6.515088 6.502160 4.358477 7.704843 8.598623 7.989039 7.679548 7.032845 7.321140 7.995355 6.453166 6.454228 5.420754 7.587235 5.701945 7.815626 8.467703 6.976645 8.824214 7.461749 1.629445 4.868476 0.000000 3.691146 4.275912 5.667818 6.475324 6.146004 4.855024 3.893783 6.293391 7.539645 7.339911 5.001869 8.579078 9.428455 8.939584 8.526293 7.869351 8.239553 8.779533 7.230662 7.116041 5.970424 8.159317 6.014551 8.215815 9.097328 7.237485 9.185293 7.575297 2.274545 4.969641 1.098556 0.000000 3.014693 3.025538 4.367844 5.419467 5.449120 4.387097 2.346221 4.802423 6.417249 6.846986 5.021163 7.899592 8.863405 8.108512 7.770850 7.505411 7.703259 8.509381 7.048331 6.920258 6.027218 8.039888 6.387578 8.344721 8.847554 7.604762 9.330735 8.118459 2.284092 5.684365 1.099972 1.757948 0.000000 3.023397 3.439868 4.757029 5.596681 5.377870 4.180636 3.116640 5.356821 6.637497 6.657586 4.541028 7.913662 8.800111 8.097601 8.022869 6.964513 7.149508 7.950564 6.303517 6.765176 5.752806 7.992995 6.163754 8.313830 8.857227 7.504987 9.359389 8.045629 2.291251 5.346140 1.097964 1.765193 1.764448 0.000000 2.621654 3.405967 4.498041 4.930703 4.462620 3.382399 3.544225 5.284702 5.914057 5.458884 3.573016 6.486068 7.283563 7.058941 6.195382 6.440530 7.000518 7.236599 6.099553 4.965274 4.009397 5.766859 3.980469 5.779358 6.648854 4.975148 6.670530 5.385999 1.650841 3.422188 2.708711 2.964754 2.959428 3.681759 0.000000 2.885288 3.202410 4.225259 4.860262 4.695695 3.812592 3.126381 4.833214 5.777543 5.829887 4.327476 6.677335 7.554840 7.160746 6.262869 6.928231 7.378726 7.773369 6.705730 5.514492 4.757172 6.302256 4.868809 6.426368 7.077958 5.774868 7.275524 6.216485 2.278545 4.472352 2.932504 3.278853 2.758033 3.949258 1.098419 0.000000 3.611856 4.429668 5.577041 6.024411 5.494580 4.355314 4.441958 6.336375 7.008948 6.397662 4.311989 7.458658 8.196441 8.086310 7.161660 7.326291 7.948106 8.068281 6.908319 5.742378 4.672917 6.425753 4.343040 6.220692 7.358972 5.244284 7.045158 5.444373 2.306441 3.501956 2.988806 2.825401 3.322122 4.008824 1.099779 1.764083 0.000000 2.832953 3.699162 4.535316 4.672518 4.051610 3.143714 4.093714 5.390794 5.578329 4.816553 3.195620 5.767763 6.485811 6.457423 5.422391 5.918186 6.578202 6.613578 5.683970 4.138264 3.281104 4.790742 3.178146 4.753968 5.663920 4.028528 5.613025 4.481429 2.327661 2.940682 3.689468 4.001590 3.972261 4.568288 1.102327 1.750582 1.776095 0.000000 4.906729 6.307910 7.116812 6.795371 5.528978 4.490871 6.922233 8.186342 7.683121 5.517407 3.179871 6.911996 7.173978 7.683664 7.180290 5.623363 6.536794 5.926011 4.845483 4.484221 3.200296 5.018827 2.453120 4.557500 6.078591 3.356250 5.396090 3.505986 4.262906 1.492593 5.422118 5.438554 6.390558 5.658542 4.610621 5.696080 4.599949 4.323372 0.000000 5.882428 7.274283 8.003414 7.565291 6.245698 5.343029 7.928896 9.081087 8.385055 6.005253 3.984673 7.308064 7.421322 8.151542 7.579185 6.072344 7.056115 6.190929 5.358950 4.818473 3.694064 5.077642 2.723758 4.389236 6.098207 3.185004 5.066026 3.092138 5.288071 2.112212 6.478962 6.448941 7.431795 6.742731 5.462881 6.540067 5.385759 5.047557 1.089244 0.000000 5.132014 6.518190 7.487120 7.350108 6.173215 4.989955 6.985495 8.524730 8.306199 6.362581 3.809785 7.795751 8.136507 8.516015 8.038239 6.459620 7.298768 6.850936 5.612767 5.426347 4.081656 6.037151 3.378380 5.571404 7.107164 4.311468 6.398003 4.344541 4.191284 2.106515 5.074916 4.906343 6.100578 5.280185 4.619570 5.712708 4.420615 4.569484 1.089067 1.793956 0.000000 4.619496 5.995279 6.708204 6.310230 5.019120 4.051763 6.686812 7.782866 7.168563 4.959678 2.702212 6.415541 6.672868 7.098072 6.829108 4.827083 5.690290 5.147104 3.952195 4.134449 2.930262 4.850928 2.646157 4.659535 5.860446 3.683718 5.573094 4.080951 4.263211 2.103336 5.417345 5.603558 6.394468 5.477598 4.921234 5.961857 5.111119 4.660447 1.087725 1.791261 1.781205 0.000000 4.958556 6.213645 7.085697 6.929870 5.858662 4.844330 6.677153 8.071977 7.816363 6.038112 3.931215 7.187819 7.551673 8.072091 7.077517 6.725802 7.652674 7.100643 6.231214 4.811640 3.630965 5.063311 2.482863 4.318826 6.108871 2.986462 5.004612 2.787200 4.029566 1.486294 5.246414 5.097666 5.973829 5.921945 3.438029 4.429596 3.111058 2.985252 2.465603 2.737346 2.656451 3.389739 0.000000 5.076302 6.316882 7.350462 7.377188 6.382173 5.217701 6.629796 8.305265 8.335041 6.750021 4.381527 7.975135 8.417009 8.792436 7.881878 7.372013 8.236178 7.835018 6.778071 5.651565 4.377906 6.049559 3.385680 5.382300 7.107081 4.049075 6.090970 3.843223 3.849864 2.093189 4.782909 4.434442 5.556667 5.456965 3.362555 4.363202 2.769561 3.259789 2.707360 3.136731 2.439883 3.652828 1.088663 0.000000 5.958838 7.230460 8.034478 7.764283 6.620828 5.702897 7.738272 9.036132 8.595576 6.588299 4.665024 7.681951 7.907450 8.628234 7.593385 7.202957 8.196058 7.429292 6.722402 5.230249 4.157900 5.240408 2.830695 4.257687 6.252405 2.895601 4.763265 2.330708 5.095996 2.116651 6.303717 6.110034 7.053999 6.940148 4.507374 5.469259 4.141206 3.977902 2.679288 2.498201 2.950492 3.690161 1.088964 1.784436 0.000000 4.794020 5.908613 6.714444 6.590756 5.643085 4.739490 6.347597 7.642715 7.434397 5.890492 4.075913 6.888821 7.306443 7.784938 6.621067 6.804044 7.699741 7.216085 6.457114 4.685217 3.671046 4.861013 2.649263 4.160921 5.842465 3.000128 4.802942 2.877462 3.970441 2.104405 5.241661 5.164119 5.796302 6.051617 2.981129 3.820618 2.711658 2.348717 3.396602 3.699460 3.659586 4.192370 1.086982 1.779114 1.792285 0.000000 2.387831 3.675619 4.833836 5.080522 4.267165 2.879497 4.016996 5.788154 6.145058 5.128354 2.504980 6.516562 7.216514 7.023916 6.623402 5.554368 6.122262 6.350673 4.859383 4.715424 3.461843 5.769144 3.564299 5.843316 6.755900 4.895356 6.864350 5.382836 1.258264 2.653320 2.341593 2.651651 3.286696 2.694005 2.375005 3.296288 2.696088 2.772797 3.131150 4.195350 2.988773 3.129949 3.396112 3.172582 4.380408 3.669065 0.000000 3.143796 4.509816 5.409543 5.290238 4.205276 3.010363 5.074868 6.443366 6.257444 4.631307 2.093683 5.979851 6.504107 6.700698 6.046505 5.173932 5.977624 5.759711 4.568596 3.769921 2.408502 4.560454 2.039176 4.381836 5.615208 3.310993 5.357174 3.747490 2.437850 1.054442 3.845750 4.040347 4.664428 4.322093 2.636360 3.697765 2.867173 2.383368 2.033857 2.942993 2.339639 2.330073 2.060793 2.303078 2.963794 2.431301 1.637973 0.000000 0.3362439 0.3273143 0.1935588 1 -894.424414821 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 1.27D+02 3.09D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 1.10D+01 3.70D-01. 144 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 2.92D-01 5.23D-02. 144 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 2.78D-03 4.58D-03. 144 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 2.61D-05 4.21D-04. 144 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 1.96D-07 3.12D-05. 141 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 1.34D-09 2.12D-06. 58 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 8.39D-12 1.40D-07. 3 vectors produced by pass 8 Test12= 4.63D-14 1.00D-09 XBig12= 5.09D-14 1.40D-08. 2 vectors produced by pass 9 Test12= 4.63D-14 1.00D-09 XBig12= 3.00D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 1068 with 147 vectors. Isotropic polarizability for W= 0.000000 284.19 Bohr**3. 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183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10458 0.88456 0.24040 0.22619 0.15671 0.76389 0.55083 0.52078 0.39933 0.48769 0.21313 0.18018 0.30419 -0.21879 -0.03030 -0.18822 0.02027 0.00508 0.00902 0.01047 0.02180 0.01204 1.10443 0.88468 0.23722 0.22218 0.17617 0.75383 0.52950 0.50953 0.44125 0.46802 0.17190 0.27666 0.35910 -0.11502 -0.02471 0.13883 -0.01907 0.00409 0.01116 0.00565 0.01963 0.01893 1.10441 0.88470 0.23119 0.22688 0.17985 0.75320 0.51992 0.51541 0.44863 0.44156 0.23994 0.19061 0.34320 0.28298 0.08060 0.14550 -0.02284 0.00694 0.00634 0.01004 0.02003 0.01574 1.10437 0.88471 0.23050 0.22453 0.18574 0.75036 0.51873 0.51164 0.45947 0.46937 0.20754 0.24254 0.35496 -0.11724 0.05745 0.17308 0.00800 0.00590 0.01031 0.00719 0.01483 0.01998 1.10439 0.88474 0.23941 0.21228 0.18524 0.75173 0.53231 0.49831 0.46386 0.37960 0.20389 0.17810 0.33094 -0.34418 -0.04011 -0.11285 0.09242 0.00637 0.01526 0.00870 0.01563 0.02190 1.10458 0.88450 0.17508 0.24423 0.20161 0.76012 0.43599 0.53749 0.49310 0.45437 0.03561 0.18160 0.35188 0.03366 0.27423 -0.00881 0.03062 0.01023 0.01798 0.01146 0.03576 0.03779 0.27352 0.48988 0.06017 -0.02775 0.00458 0.01314 0.00676 0.27294 0.49768 0.03829 -0.05546 0.01330 0.00519 0.00599 0.27327 0.49395 0.06248 -0.01473 0.00994 0.00872 0.00690 1.10448 0.88495 0.20442 0.20688 0.20572 0.72707 0.50179 0.51193 0.50910 0.53520 0.27677 0.25096 0.28879 -0.48090 0.04918 0.06723 -0.07137 0.01169 0.01956 0.01958 0.01694 0.01521 1.08448 0.90861 0.30606 0.36629 0.30373 0.98624 0.66562 0.75783 0.65775 0.87581 0.45596 0.58758 0.43966 -0.12526 -0.07142 -0.08348 -0.07030 0.00534 0.00293 0.00310 0.00302 0.00182 1.10426 0.88495 0.21365 0.21675 0.21605 0.73279 0.50663 0.51220 0.51070 0.49409 0.29360 0.33404 0.31563 0.16254 -0.06389 0.05720 -0.04301 0.00366 0.01249 0.01234 0.00801 0.00812 0.27220 0.48055 0.06236 0.00413 0.00561 0.01058 0.00630 0.27196 0.47667 0.05443 -0.00313 0.00978 0.00556 0.00729 0.27134 0.47346 0.03356 0.00128 0.00529 0.00784 0.00867 1.10431 0.88485 0.21973 0.21074 0.21210 0.73661 0.51726 0.49957 0.50391 0.47783 0.34507 0.28774 0.28694 0.33777 0.04162 0.04595 0.03327 0.00371 0.01428 0.01104 0.00760 0.00788 0.27132 0.47866 0.03941 -0.00323 0.00960 0.00501 0.00744 0.27175 0.48269 0.04691 -0.00660 0.00591 0.01022 0.00580 0.27187 0.47394 0.03695 -0.01027 0.00898 0.00612 0.00744 1.10442 0.88467 0.21167 0.19820 0.22620 0.75755 0.50156 0.47602 0.51524 0.38382 0.23287 0.26631 0.21792 0.27262 -0.10150 -0.22428 0.02169 0.01451 0.01895 0.01245 0.01120 0.01162 1.10448 0.88454 0.22917 0.20940 0.19346 0.76155 0.52110 0.49443 0.46595 0.39585 0.19740 0.28070 0.02150 0.12311 0.10518 0.01247 0.25240 0.03347 0.02706 0.03056 0.01881 0.01524 1.10442 0.88466 0.21679 0.19733 0.22287 0.75583 0.50248 0.47284 0.50994 0.47258 0.23728 0.30579 0.22198 -0.72666 0.04621 0.00517 0.05067 0.01388 0.01522 0.01153 0.00737 0.01042 1.10437 0.88463 0.21817 0.19115 0.22933 0.74795 0.50828 0.47557 0.52179 0.40576 0.21380 0.18641 0.20968 -0.38445 0.00930 -0.14443 0.00895 0.01543 0.01926 0.02041 0.01352 0.01457 1.10439 0.88473 0.21656 0.20163 0.22054 0.75220 0.50227 0.48156 0.50796 0.44286 0.21933 0.28068 0.28360 0.33861 -0.00474 -0.00538 0.13511 0.01261 0.01236 0.00957 0.01212 0.01122 0.27208 0.48911 0.04021 -0.03497 0.00857 0.00995 0.00674 1.10437 0.88465 0.21557 0.20533 0.22081 0.75120 0.49912 0.48744 0.50720 0.47502 0.27704 0.28262 0.20846 0.44364 0.11880 0.01625 0.02340 0.01484 0.01331 0.01173 0.00914 0.00899 0.27182 0.49149 0.01350 -0.05875 0.00521 0.00656 0.01307 0.27081 0.49123 0.03684 -0.01613 0.01178 0.00639 0.00740 1.13194 0.85521 0.15154 0.16338 0.16946 0.58663 0.35460 0.37360 0.38540 0.19118 0.16300 0.13824 0.12495 0.27244 0.04089 -0.01964 0.09876 0.03118 0.01147 0.02619 0.01437 0.03117 1.09542 0.89595 0.26676 0.25522 0.26224 0.85747 0.61871 0.60121 0.61319 0.68290 0.41784 0.38332 0.39992 -0.46938 -0.01868 -0.00415 -0.00190 0.00512 0.00940 0.00862 0.00667 0.00810 1.10433 0.88490 0.20479 0.21720 0.21719 0.73139 0.48355 0.51248 0.51165 0.50254 0.34492 0.38092 0.36778 0.05222 0.00612 -0.01813 -0.01700 0.01341 0.00093 0.00429 0.00213 0.01391 0.27070 0.49170 0.09456 -0.00996 0.00890 0.00892 0.00577 0.27052 0.49188 0.10168 -0.00283 0.01022 0.00762 0.00589 0.27082 0.48884 0.08965 -0.01206 0.00507 0.00687 0.01156 1.10437 0.88486 0.20620 0.20626 0.22325 0.73338 0.48613 0.48563 0.52423 0.51375 0.36971 0.35826 0.38546 0.04149 0.06001 0.00102 -0.03255 0.00692 0.00358 0.01007 0.00281 0.01210 0.26993 0.48238 0.07985 -0.03126 0.01031 0.00672 0.00629 0.27110 0.48719 0.09185 -0.00527 0.00878 0.00792 0.00632 0.27199 0.48844 0.12652 -0.00172 0.00513 0.00876 0.00975 1.10440 0.88473 0.20021 0.22634 0.20945 0.74397 0.48542 0.53609 0.50375 0.51631 0.24494 0.33022 0.25973 0.05124 -0.00121 0.01363 -0.00734 0.00378 0.01830 0.01461 0.00643 0.01310 0.27127 0.47286 0.00088 -0.00448 0.00867 0.00664 0.00614 0.27049 0.46940 0.00937 -0.00625 0.00546 0.00928 0.00699 0.27015 0.46355 -0.02173 0.01031 0.00541 0.00854 0.00798 1.10437 0.88481 0.22625 0.19879 0.21280 0.74074 0.53502 0.48421 0.50999 0.52649 0.32283 0.23191 0.27488 0.13619 0.01460 -0.04599 -0.00527 0.00345 0.01511 0.01800 0.00922 0.01051 0.27046 0.46549 -0.00374 0.00404 0.00531 0.00960 0.00668 0.27204 0.47274 0.01891 0.00647 0.01023 0.00452 0.00694 0.27035 0.45954 -0.00404 0.00903 0.00966 0.00469 0.00781 0.26129 0.56639 0.33199 -0.02125 0.00497 0.00293 0.00306 0.24214 0.35193 0.05231 -0.09420 0.01711 0.01096 0.01760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H H H 0.326179 -0.173986 -0.624837 -0.323946 0.372085 -0.303071 0.179699 0.222067 0.159470 0.144829 -0.061375 -0.492821 0.158265 0.177449 0.198554 -0.789784 0.191800 0.183319 0.204973 -0.013719 -0.377827 0.461381 0.530547 -0.619806 0.208300 -0.778938 0.257093 0.191685 -0.295940 0.106066 -0.521531 0.129408 0.115011 0.139257 -0.586948 0.175783 0.132103 0.091134 -0.358112 0.238021 0.235257 0.255803 -0.408935 0.242165 0.208152 0.242956 -0.149377 0.402142 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 43 C C C C C C C O C C C C C C C C B N C C C C 0.326179 0.005714 -0.402770 -0.164476 0.372085 -0.303071 0.144829 -0.061375 0.041448 -0.209693 -0.013719 -0.377827 0.669681 0.530547 -0.362713 -0.587253 -0.445317 0.508208 -0.137856 -0.187927 0.370969 0.284339 0.00000 305.777 21.816 292.863 31.997 -45.226 253.937 288.291 17.034 270.692 16.217 -31.554 254.183 -23.7406 -16.7390 -4.6997 -0.0003 -0.0001 0.0002 24.5252 51.9672 71.5825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4483 51.9142 71.3346 81.8092 106.5038 132.6840 153.1692 157.1305 171.2225 177.9764 208.6316 212.0266 232.6865 242.1643 251.2975 273.1093 290.2486 291.7270 303.7836 306.3488 317.8166 321.9475 342.2498 353.8880 385.9292 397.9913 421.0219 454.4427 466.7951 507.7205 528.0507 539.3785 556.2471 581.9641 588.3578 604.9304 621.0241 653.7446 681.3089 702.6585 737.1540 765.4411 766.3588 781.3246 800.9799 809.1854 818.3661 824.6582 855.3409 864.4982 897.4743 911.1812 925.3603 933.6106 947.8666 963.8799 967.3915 999.6616 1002.9177 1004.5615 1024.9552 1031.8683 1043.0068 1081.7584 1091.4360 1099.2614 1101.7545 1144.2335 1163.5221 1174.8784 1177.8726 1189.0450 1193.6331 1196.1418 1203.3849 1224.3752 1238.7511 1276.9973 1283.1812 1294.3668 1296.7629 1299.7320 1312.4062 1322.3473 1334.7321 1352.5995 1404.7255 1425.9461 1448.5944 1450.4700 1465.7068 1469.5329 1475.4117 1476.7556 1481.6270 1485.2828 1486.2108 1487.3754 1491.5173 1496.9278 1502.1403 1507.9903 1509.7941 1512.6373 1516.3349 1523.4930 1529.8917 1541.5100 1634.5348 1657.3714 1673.3016 1696.8779 2130.9016 2957.2574 2971.1008 2988.6993 3030.5397 3041.9314 3044.7250 3051.6846 3055.8178 3057.8807 3079.7826 3088.3646 3120.1535 3127.0281 3135.6925 3138.0499 3168.7095 3178.7111 3184.6072 3186.9557 3195.3148 3202.4739 3204.0760 3210.2255 3216.2403 3226.9633 3.2541 3.9477 3.0621 3.2393 3.2365 3.0804 3.1253 3.1967 2.9534 3.0814 1.1409 1.2142 1.8962 2.3088 1.2036 1.4513 2.4998 2.1368 2.4307 1.7166 1.5086 2.0985 1.3926 3.2660 3.8021 4.1188 3.6133 4.0796 3.2805 3.0041 4.7810 3.6785 3.4960 3.8074 4.2688 4.2788 3.7375 4.0754 5.5343 3.4480 1.7657 1.4971 1.6397 1.5963 1.7174 3.1308 2.4494 3.1283 5.0697 3.2926 2.8832 1.8718 1.4841 1.4438 2.0705 2.1072 1.8563 2.0689 1.3404 1.3551 2.0036 1.3335 1.9548 1.2912 1.6467 1.9561 2.1802 2.0038 2.1262 1.9146 1.4836 2.1639 1.5889 1.5642 1.6182 2.5218 2.2340 1.8500 2.3013 2.5211 2.1210 1.3034 1.3357 3.2736 4.1356 5.5214 1.2393 1.2348 1.1448 2.5848 1.1719 1.0612 1.1410 1.0922 1.1106 1.0538 1.1014 1.1418 1.0849 1.1311 1.8281 1.0509 1.1411 1.2054 1.0776 1.4922 1.9025 2.1221 5.7841 7.7888 7.7832 7.3234 1.0724 1.0799 1.0430 1.0382 1.0947 1.0353 1.0978 1.0362 1.0981 1.0995 1.0317 1.0331 1.1029 1.1019 1.1028 1.1023 1.0862 1.1089 1.1077 1.0924 1.1075 1.1069 1.0880 1.0937 1.0921 1.0970 0.0003 0.0063 0.0092 0.0128 0.0216 0.0320 0.0432 0.0465 0.0510 0.0575 0.0293 0.0322 0.0605 0.0798 0.0448 0.0638 0.1241 0.1071 0.1322 0.0949 0.0898 0.1282 0.0961 0.2410 0.3336 0.3844 0.3774 0.4964 0.4212 0.4563 0.7855 0.6305 0.6373 0.7598 0.8706 0.9225 0.8493 1.0262 1.5136 1.0030 0.5653 0.5168 0.5674 0.5742 0.6492 1.2078 0.9665 1.2535 2.1853 1.4498 1.3683 0.9156 0.7487 0.7414 1.0960 1.1534 1.0235 1.2182 0.7943 0.8057 1.2402 0.8365 1.2529 0.8902 1.1557 1.3927 1.5592 1.5457 1.6959 1.5571 1.2128 1.8026 1.3338 1.3186 1.3807 2.2274 2.0198 1.7775 2.2326 2.4886 2.1014 1.2973 1.3555 3.3726 4.3408 5.9516 1.4408 1.4793 1.4154 3.2040 1.4833 1.3503 1.4634 1.4033 1.4364 1.3698 1.4333 1.4883 1.4220 1.4934 2.4304 1.4081 1.5325 1.6250 1.4599 2.0406 2.6236 2.9710 9.1050 12.6055 12.8398 12.4240 2.8691 5.5641 5.4248 5.4637 5.9234 5.6445 5.9962 5.6855 6.0414 6.0574 5.7658 5.8055 6.3263 6.3482 6.3887 6.3952 6.4255 6.6015 6.6188 6.5373 6.6622 6.6883 6.5806 6.6407 6.6558 6.7303 1.5397 1.9566 4.0291 16.5522 8.1144 2.7028 1.2589 6.9281 4.0886 1.4292 0.5695 2.4333 1.9604 2.1042 0.0553 1.7683 1.5260 1.0554 0.3297 0.3639 1.1780 2.8649 0.1081 1.6324 2.3864 3.7328 4.0304 7.2614 0.2910 4.0220 4.2127 3.3715 0.4550 0.0197 4.5142 6.0713 1.9235 3.7577 5.0883 1.8864 9.8354 6.7958 26.1421 70.2194 9.3305 6.3881 3.8410 11.9927 8.8963 2.7780 24.1674 9.1228 1.1454 0.7019 6.3194 21.2043 3.5890 28.5358 2.5023 1.2361 13.4924 0.4073 18.4993 2.8865 28.4137 18.2250 35.1435 56.2618 38.8520 31.1542 14.6762 28.1003 62.2011 3.1419 9.2372 165.9726 9.9510 6.6969 12.8125 44.8727 1.0276 23.0326 35.6479 73.8194 24.5780 18.2601 11.9298 9.1025 5.0459 202.9023 2.4621 2.5574 7.8134 5.1935 14.2194 1.1773 4.7202 2.6612 25.5127 11.4332 3.2853 22.6613 18.9107 8.7147 12.3750 1.4020 52.7750 162.2920 5.7337 0.1920 13.4143 15.2011 780.4321 863.4877 294.2611 29.2743 120.6620 36.8460 62.9064 28.4409 90.8821 87.5544 5.4745 8.0304 17.5062 47.7841 18.6944 27.3740 7.4973 0.3028 3.2153 36.6390 1.2842 1.2231 1.0082 26.3912 8.5982 6.7607 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.03 -0.04 0.01 -0.03 -0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.03 0.00 -0.02 -0.01 0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.01 -0.01 0.03 -0.04 -0.04 -0.02 -0.02 -0.05 0.06 -0.02 0.01 0.08 -0.04 -0.00 0.06 -0.00 0.03 0.06 -0.01 0.02 -0.01 0.03 0.01 -0.01 0.02 0.00 -0.04 0.08 0.04 -0.02 0.05 0.01 -0.07 0.13 0.06 -0.05 0.09 0.05 -0.06 0.11 0.04 -0.10 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