Gaussian 16 GINC-IRENE4711 PENASFRA tbu_indenoPy_h2 ES64L-G16RevC.02 16-Mar-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) optcyc=300 scfcyc=300 265.0316999999999 0 1 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:50nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;s21;/rC:1.9808,1.8781,.0406;1.0914,.791,.0006;-.3039,.9194,.0122;-.7503,2.2496,.0595;.1135,3.3414,.0963;1.4959,3.1716,.0896;-1.8147,2.4513,.0691;-.302,4.3432,.1319;2.1636,4.0258,.1208;3.4195,1.4081,.0218;3.9627,1.7247,.9177;3.9648,1.7978,-.8433;1.9131,-.4149,-.0549;3.2748,-.0884,-.0412;2.353,-2.659,-.1638;4.1953,-1.1137,-.0883;3.7179,-2.4284,-.1496;1.9492,-3.6639,-.214;5.2622,-.9176,-.0797;4.4022,-3.2662,-.1877;1.4615,-1.6608,-.1166;-1.403,-.283,-.0188;-2.2797,-.3298,-1.4273;-2.7508,-1.7512,-1.7931;-3.4274,-2.1761,-1.0507;-3.2841,-1.7369,-2.7524;-1.9037,-2.4375,-1.9042;-1.4008,.147,-2.5991;-1.1162,1.1973,-2.4977;-.4757,-.4387,-2.6641;-1.9317,.0331,-3.5532;-3.5303,.5642,-1.368;-4.054,.5481,-2.333;-4.237,.2209,-.6072;-3.2866,1.6082,-1.1534;-2.052,-.5608,1.4744;-3.0504,-1.7282,1.4944;-3.3638,-1.9449,2.524;-3.9537,-1.5018,.9214;-2.6126,-2.6446,1.084;-.9166,-.9113,2.4558;-.4061,-1.8369,2.1675;-.1651,-.1169,2.5048;-1.3123,-1.0575,3.4691;-2.7723,.6777,2.0399;-3.2342,.4328,3.0051;-2.079,1.5046,2.2127;-3.5661,1.0359,1.3785;-.7199,-1.2364,-.1488;.4796,-1.8499,-.1276; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indenoPy_h2.log nprocshared=128 mem=30GB chk=tbu_indenoPy_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=1,96=20/1 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=1,96=20/1 99/9=1/99 tbu_indenoPy_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 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 50 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4052 1.3822 1.5137 1.4013 1.4602 1.404 1.6293 1.3927 1.0834 1.3928 1.0851 1.0847 1.0945 1.0944 1.5047 1.4004 1.3267 1.3787 1.3843 1.0842 1.3391 1.4001 1.0847 1.0824 1.0 1.6597 1.6516 1.18 1.5415 1.5405 1.5385 1.0906 1.0976 1.0959 1.0929 1.0968 1.0977 1.098 1.0936 1.0933 1.5362 1.5412 1.5403 1.0979 1.0934 1.0954 1.0956 1.0946 1.0976 1.0977 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 50 50 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1997 111.1578 128.6424 123.9921 106.4924 129.5154 113.8105 127.1502 119.0391 123.1254 119.2777 117.5969 121.3244 119.1493 119.5262 117.5468 121.4706 120.9826 111.8205 111.8883 102.5878 107.2668 111.6982 111.6492 110.7466 125.8604 123.3922 109.0138 132.5917 118.3942 121.473 122.1311 116.3959 118.1724 121.4679 120.3596 119.544 119.6093 120.8466 118.3653 120.8174 120.8174 113.1573 111.841 101.9965 123.7029 100.922 101.022 112.8834 109.6012 112.3538 106.2154 107.2481 108.2546 112.7811 110.1128 111.4224 107.3759 107.7338 107.1683 112.0516 111.1591 110.6749 107.4026 107.8346 107.5211 110.2011 111.6943 112.4106 107.3713 107.0297 107.8911 113.2656 108.9331 112.3616 107.3181 107.5964 107.0695 110.3501 111.887 111.7851 107.2474 107.4753 107.8804 111.5832 111.6672 110.6445 107.7557 107.3624 107.6285 109.8925 111.7046 112.3788 107.2576 107.4249 107.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 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 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 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 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 50 15 50 17 19 17 19 16 20 16 20 13 50 13 50 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 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 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.2727 179.6152 179.719 -0.3931 -0.0437 -179.983 179.9661 0.0268 -119.5555 120.0847 0.277 60.4354 -59.9244 -179.7321 0.3876 -179.4368 -179.4731 0.7025 0.3639 -179.341 -179.7566 0.5386 -0.2137 179.8305 179.6262 -0.3296 -112.3662 102.3872 -4.8146 67.8176 -77.4291 175.3692 -0.0759 179.9889 179.8806 -0.0546 0.2094 -179.851 -179.8557 0.084 -0.0452 179.7409 119.8723 -60.3416 -120.019 59.7671 -0.1911 179.9879 179.5224 -0.2986 179.8994 -0.1006 0.2299 -179.7701 -179.6648 0.2678 0.1053 -179.9621 179.8026 -0.0911 -0.2085 179.8979 0.0282 -179.9718 -179.9823 0.0177 0.1319 -179.9758 -179.8015 0.0909 150.6375 32.4698 -87.9257 -68.8587 172.9736 52.5781 42.411 -75.7566 163.8478 -177.6003 -58.2568 60.2113 41.4501 160.7935 -80.7384 -69.7698 49.5737 168.0418 62.6975 -177.386 -58.6119 -177.1727 -57.2562 61.5179 -61.5865 58.33 177.1041 -64.9774 55.2082 174.6213 172.7843 -67.03 52.3831 57.8815 178.0672 -62.5197 177.0439 -63.6966 57.7497 -58.3504 60.9091 -177.6447 55.8732 175.1327 -63.4211 173.5322 -67.14 53.9838 53.2658 172.5936 -66.2826 -61.6607 57.6671 178.7909 -63.0794 57.5877 177.4498 59.9025 -179.4303 -59.5683 175.18 -64.1528 55.7092 176.9047 -64.1746 57.3418 51.5561 170.4768 -68.0069 -63.5353 55.3854 176.9017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00232 0.00238 0.00268 0.00277 0.00297 0.00540 0.00811 0.00967 0.01417 0.01504 0.01585 0.01625 0.01846 0.02005 0.02058 0.02167 0.02179 0.02185 0.02198 0.02247 0.02262 0.02271 0.02389 0.02408 0.02500 0.03761 0.04083 0.04505 0.04929 0.04995 0.05061 0.05159 0.05236 0.05264 0.05294 0.05318 0.05365 0.05403 0.05404 0.05440 0.05458 0.05468 0.05549 0.05669 0.06090 0.06471 0.07157 0.07164 0.07652 0.08466 0.09286 0.13453 0.13775 0.15086 0.15281 0.15697 0.15850 0.15907 0.15980 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16012 0.16018 0.16050 0.16087 0.16163 0.16287 0.16556 0.17113 0.18091 0.19930 0.20241 0.21989 0.22098 0.22200 0.23192 0.23531 0.24124 0.24274 0.24683 0.24982 0.26988 0.27421 0.28352 0.28447 0.28747 0.28860 0.28931 0.30000 0.30502 0.30969 0.32875 0.33814 0.33920 0.33929 0.33945 0.33949 0.33959 0.33990 0.34050 0.34144 0.34197 0.34230 0.34298 0.34305 0.34332 0.34409 0.34524 0.34575 0.34754 0.35001 0.35318 0.35395 0.35430 0.35438 0.35521 0.35722 0.36547 0.37936 0.38389 0.39729 0.40819 0.42377 0.43831 0.44535 0.45996 0.46535 0.47786 0.48112 0.48632 0.56194 0.58599 0.79029 -8.20491806e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.67036 2.60548 2.85572 2.66165 2.73868 2.65682 3.11046 2.62828 2.04627 2.63599 2.05118 2.04910 2.06758 2.06775 2.83902 2.65309 2.52199 2.59621 2.59180 2.04281 2.54840 2.65848 2.04910 2.04317 1.97756 3.17050 3.16211 2.36741 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1.93663 1.93822 1.87304 1.87695 1.87693 1.93014 1.95050 1.96648 1.87053 1.86475 1.87658 1.95512 1.90012 1.99917 1.86112 1.87836 1.86294 1.93304 1.95421 1.94370 1.87024 1.87946 1.87971 1.94207 1.95219 1.94005 1.88465 1.86855 1.87257 1.92931 1.94864 1.95843 1.86983 1.87438 1.87926 -0.00528 -3.13744 3.13112 -0.00104 0.00269 -3.14151 -3.13276 0.00623 -2.09040 2.08423 -0.00258 1.04547 -1.06307 3.13330 0.00318 -3.10638 3.13289 0.02333 0.00470 -3.13916 -3.12673 0.01260 0.00118 -3.13655 3.11270 -0.02502 -2.16693 1.74359 -0.22447 1.00909 -1.36358 2.95155 -0.00355 3.14109 3.13421 -0.00433 0.00145 -3.13755 3.13999 0.00099 0.00533 -3.13537 2.10034 -1.04036 -2.09018 1.05230 -0.00648 3.13436 3.13717 -0.00519 -3.13566 0.02870 0.00351 -3.11531 -3.14054 0.00099 0.00203 -3.13963 3.13824 -0.00214 -0.00456 3.13824 0.00141 3.11801 -3.14131 -0.02470 0.00277 -3.14006 -3.13877 0.00160 2.65604 0.62908 -1.50375 -1.35958 2.89664 0.76382 0.61285 -1.41411 2.73625 3.13456 -1.09471 0.98894 0.84135 2.89527 -1.30427 -1.10561 0.94832 3.03196 1.10265 -3.08317 -0.99972 -3.11359 -1.01622 1.06723 -1.11321 0.98415 3.06760 -1.19775 0.89748 2.98410 3.00869 -1.17926 0.90736 1.01931 3.11455 -1.08201 3.11720 -1.08365 1.03162 -1.00989 1.07245 -3.09547 0.96789 3.05022 -1.11769 3.00247 -1.19435 0.91143 0.92540 3.01177 -1.16564 -1.06815 1.01821 3.12399 -1.09211 1.01745 3.11019 1.02044 3.13000 -1.06044 3.02445 -1.14918 0.94357 3.09329 -1.11023 1.00142 0.90680 2.98647 -1.18506 -1.08554 0.99412 3.10577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000852 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.011124e-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 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 50 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4131 1.3788 1.5112 1.4085 1.4492 1.4059 1.646 1.3908 1.0828 1.3949 1.0854 1.0843 1.0941 1.0942 1.5023 1.404 1.3346 1.3739 1.3715 1.081 1.3486 1.4068 1.0843 1.0812 1.0465 1.6778 1.6733 1.2528 1.5413 1.5402 1.5383 1.0916 1.0997 1.0955 1.0937 1.0972 1.0994 1.0998 1.0938 1.0938 1.5359 1.5406 1.5387 1.0998 1.0935 1.0955 1.0967 1.0959 1.0992 1.0994 1.094 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 50 50 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1526 111.6789 128.1678 124.4627 105.4862 130.0485 112.7455 126.339 120.8901 123.8107 118.5642 117.6248 121.5373 119.1586 119.3039 117.2906 121.5401 121.1691 112.051 112.1039 102.5229 107.3714 111.4596 111.3887 111.8835 128.2797 119.8367 108.4274 132.1928 119.3797 123.5796 120.142 116.2783 119.0719 121.0096 119.9184 119.5088 119.4571 121.034 122.0598 114.1726 123.7537 112.0247 108.621 110.1337 120.7714 100.7796 103.5492 110.3809 109.5327 116.0224 105.8276 106.8214 107.7344 112.5306 110.7236 110.9421 107.3732 107.4766 107.5757 112.211 110.9608 111.0526 107.3173 107.5407 107.5396 110.5889 111.7557 112.6699 107.1733 106.8432 107.521 112.0211 108.8658 114.5466 106.636 107.6199 106.7385 110.7546 111.9691 111.3655 107.1571 107.6848 107.6993 111.2716 111.8512 111.1581 107.9816 107.061 107.2906 110.5401 111.6495 112.2107 107.1317 107.3931 107.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 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 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 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 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 50 15 50 17 19 17 19 16 20 16 20 13 50 13 50 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 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 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 -0.3036 -179.7647 179.4 -0.0611 0.1552 -179.9955 -179.4944 0.3548 -119.7712 119.4188 -0.1471 59.9028 -60.9072 179.5269 0.1814 -177.9831 179.503 1.3385 0.2711 -179.8559 -179.1485 0.7245 0.0699 -179.7113 178.347 -1.4342 -124.1453 99.9092 -12.849 57.8273 -78.1182 169.1237 -0.2058 179.9701 179.5773 -0.2468 0.0835 -179.7663 179.9074 0.0576 0.3058 -179.6447 120.3415 -59.609 -119.7579 60.2915 -0.3725 179.5854 179.7424 -0.2996 -179.6609 1.6455 0.2032 -178.4903 -179.9366 0.059 0.1173 -179.8871 179.8053 -0.1232 -0.2619 179.8096 0.08 178.6464 -179.9824 -1.416 0.1588 -179.9139 -179.8368 0.0905 152.1835 36.0461 -86.1534 -77.8938 165.9688 43.7693 35.1188 -81.0187 156.7818 179.5975 -62.7209 56.6628 48.2066 165.8882 -74.7281 -63.3489 54.3327 173.7164 63.1745 -176.6546 -57.2823 -178.3976 -58.2268 61.1456 -63.7858 56.3851 175.7574 -68.6195 51.4284 170.9834 172.3904 -67.5617 51.9932 58.4076 178.4555 -61.9895 178.6084 -62.0832 59.1133 -57.8549 61.4536 -177.3499 55.4633 174.7717 -64.0318 172.0199 -68.4397 52.2127 53.0149 172.5552 -66.7924 -61.2075 58.3328 178.9852 -62.5688 58.298 178.2039 58.4719 179.3386 -60.7554 173.2917 -65.8415 54.0644 177.2241 -63.6216 57.3702 51.9462 171.1005 -67.9077 -62.2078 56.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 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 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 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 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. 49 1 No pseudopotential on this center. 50 1 No 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0.01039 0.00584 1.09528 0.89576 0.27764 0.25989 0.26681 0.85616 0.62919 0.59371 0.61232 0.66946 0.33937 0.28312 0.52774 -0.31280 -0.16046 -0.06060 -0.08820 0.00246 0.00220 0.00693 0.01190 0.00973 1.13208 0.85477 0.15501 0.15096 0.17377 0.58811 0.35394 0.34549 0.38325 0.20847 0.16113 0.09007 0.10840 0.24123 0.58477 0.50203 0.25937 0.03167 0.02283 0.01159 0.00990 0.03034 1.10449 0.88512 0.20465 0.19484 0.21497 0.72348 0.49694 0.47972 0.51995 0.54119 0.29543 0.25155 0.33631 -0.27608 -0.06556 -0.16018 0.08116 0.01297 0.01360 0.01173 0.01308 0.01666 1.10434 0.88485 0.21402 0.21232 0.21338 0.73834 0.50453 0.50448 0.50287 0.48175 0.33535 0.27111 0.33988 0.08463 0.01415 -0.01870 0.00391 0.00720 0.01333 0.00819 0.00578 0.01348 0.27423 0.47696 0.08544 0.02475 0.00726 0.00609 0.00970 0.27270 0.48218 0.09006 -0.00587 0.00723 0.00444 0.00995 0.27332 0.48216 0.08275 -0.01905 0.00968 0.00711 0.00518 1.10434 0.88485 0.21384 0.21538 0.21026 0.73809 0.50496 0.50642 0.50006 0.47988 0.31727 0.34403 0.29989 0.19734 0.01201 0.01628 0.05260 0.01414 0.01171 0.00380 0.00916 0.00942 0.27347 0.47779 0.06113 0.00368 0.00540 0.01220 0.00496 0.27279 0.48444 0.07614 -0.04673 0.01011 0.00686 0.00479 0.27254 0.48153 0.07947 -0.00921 0.00693 0.00487 0.00978 1.10433 0.88483 0.21203 0.21372 0.21455 0.73712 0.50383 0.50390 0.50462 0.47832 0.29835 0.31027 0.34552 0.01937 0.03558 -0.00433 0.01101 0.00721 0.01706 0.00432 0.01220 0.00727 0.27231 0.48096 0.08461 -0.01158 0.00668 0.00473 0.01025 0.27380 0.47857 0.08113 -0.02622 0.00730 0.00592 0.00939 0.27427 0.48460 0.09189 0.00628 0.00529 0.01178 0.00544 1.10448 0.88510 0.19804 0.19617 0.22101 0.72432 0.48340 0.48204 0.53010 0.52936 0.26012 0.25622 0.35661 -0.26203 -0.12421 -0.06929 0.06840 0.01130 0.01510 0.01178 0.01198 0.01862 1.10433 0.88487 0.21376 0.21284 0.21366 0.73726 0.50560 0.50465 0.50292 0.47827 0.30326 0.29710 0.35086 0.15479 0.00642 0.00175 0.01503 0.00978 0.01063 0.00780 0.01081 0.00911 0.27253 0.48148 0.08209 0.00011 0.00519 0.00488 0.01156 0.27388 0.47893 0.07977 -0.00362 0.01016 0.00524 0.00720 0.27334 0.47916 0.07118 -0.01738 0.00581 0.00979 0.00626 1.10435 0.88484 0.21443 0.21296 0.21169 0.73799 0.50663 0.50193 0.50144 0.48583 0.30232 0.33910 0.32683 0.09106 -0.02062 0.01093 0.03542 0.01670 0.00771 0.00360 0.00526 0.01502 0.27378 0.48606 0.07995 -0.02019 0.00594 0.01051 0.00546 0.27322 0.47605 0.07318 -0.02312 0.00862 0.00880 0.00485 0.27226 0.47904 0.07746 -0.00734 0.00543 0.00491 0.01126 1.10432 0.88485 0.21465 0.21487 0.21178 0.73584 0.50589 0.50823 0.50105 0.48457 0.33667 0.28997 0.34305 0.07590 0.01811 -0.00529 0.01723 0.01056 0.01121 0.00635 0.00561 0.01384 0.27234 0.48112 0.08093 -0.01048 0.00590 0.00492 0.01082 0.27344 0.47638 0.06816 -0.01206 0.00858 0.00894 0.00500 0.27382 0.47536 0.07846 0.00087 0.00913 0.00560 0.00793 0.26952 0.57011 0.37677 0.06563 0.00350 0.00535 0.00256 0.24074 0.39094 -0.00123 -0.45873 0.03863 0.00591 0.00830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C H H H C H H C C C C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H H 0.136442 0.256432 0.339509 0.020566 -0.235377 -0.406852 0.208090 0.240072 0.211825 -0.681056 0.256180 0.248104 -0.455886 -0.128844 0.145188 0.462162 -0.782414 0.285152 0.282003 0.269824 0.282393 -1.399192 0.103987 -0.439208 0.115567 0.139296 0.158863 -0.645743 0.161371 0.191592 0.154097 -0.421077 0.152036 0.170116 0.120432 0.091375 -0.535490 0.142158 0.148439 0.171847 -0.495426 0.158489 0.178400 0.156991 -0.489264 0.154449 0.171563 0.148834 -0.293446 0.775427 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.335816 -0.325404 -0.317989 -0.305757 -0.287284 -0.028084 0.005925 0.030296 0.041606 0.044999 1.321240 1.224912 1.219061 1.252299 1.295307 1.462693 1.314955 0.134779 0.131844 0.132281 8.545071183176D+02 12.0281 -1.8852 0.4249 12.1824 -117.4119 -121.2392 -151.2428 -11.7304 -0.3398 0.7328 12.5527 8.7255 -21.2782 -11.7304 -0.3398 0.7328 205.0074 -15.8843 2.7875 64.4023 -16.0040 7.8514 18.6901 1.5907 -0.3025 2.6696 -4713.1164 -2185.7468 -1614.4166 -134.4726 -85.0118 -133.6832 50.7060 -107.3813 49.4694 -1156.0726 -1199.6027 -726.8936 9.4083 -31.5144 8.9123 0 -858.5389789 9.726E-9 4.615E-6 9.332634,6.4871724,-15.8198064,-8.7212337,-0.2526697,0.5448457 C01 [X(C20H28B1N1)] 4.732238 -0.7416763 0.1671644 0.000000567 0.000009982 -0.000001432 0.000006099 -0.000012821 -0.000002891 -0.000007681 0.000009079 0.000002780 -0.000009745 -0.000007667 -0.000002846 0.000006003 -0.000003391 0.000001325 -0.000006318 -0.000001060 0.000001249 0.000003798 0.000000171 0.000001485 -0.000001077 0.000001369 -0.000000135 -0.000001979 0.000001735 -0.000002646 0.000002476 0.000003689 -0.000001072 -0.000001186 0.000001914 -0.000001415 -0.000000938 0.000000324 -0.000002002 0.000004493 -0.000001254 -0.000001287 -0.000001507 0.000003260 -0.000002188 0.000002631 0.000007668 -0.000003355 -0.000000023 0.000005237 -0.000002094 -0.000002991 -0.000004802 -0.000002476 0.000002411 -0.000001635 0.000000203 0.000000471 0.000003969 -0.000002989 -0.000000772 0.000002588 -0.000001213 -0.000021915 0.000003231 -0.000004148 0.000008642 -0.000007243 -0.000004078 0.000004590 -0.000003971 0.000000531 0.000001321 -0.000004364 -0.000000796 -0.000001270 -0.000001617 0.000004388 -0.000000107 0.000000464 0.000002061 0.000000553 0.000000222 0.000001672 0.000002002 -0.000003908 -0.000001272 -0.000001299 0.000000759 0.000000802 -0.000001996 0.000000639 0.000001386 -0.000002732 -0.000001828 0.000002508 -0.000001190 0.000002026 0.000004344 -0.000001280 0.000000273 0.000000942 -0.000000011 -0.000002181 0.000003491 -0.000005318 -0.000004746 0.000001352 0.000002033 0.000006991 -0.000001411 0.000000926 -0.000011314 0.000000257 0.000001264 -0.000000320 0.000000337 0.000000957 0.000001205 0.000000295 0.000001597 -0.000001308 0.000001585 0.000002435 -0.000002760 0.000000583 0.000001250 -0.000000217 0.000000659 0.000002356 0.000001690 -0.000000184 0.000000929 -0.000000436 -0.000001400 0.000000517 -0.000005854 0.000007111 0.000001835 -0.000000543 -0.000000261 0.000003049 0.000004452 -0.000002795 0.000000553 -0.000000021 -0.000001651 -0.000016090 0.000012730 -0.000000779 0.000021670 -0.000000405 0.000007473 265.0316999999999 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:50nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;s21;/rC:1.9978,1.8603,.0396;1.1097,.7633,-.0284;-.2931,.8759,-.086;-.7322,2.2115,-.073;.1228,3.3067,-.0116;1.5075,3.1489,.0468;-1.7966,2.4069,-.1093;-.2986,4.307,-.0063;2.1685,4.007,.0984;3.4386,1.4089,.1044;3.9348,1.7488,1.0184;4.0245,1.7791,-.7424;1.9505,-.417,-.0108;3.3128,-.0878,.0711;2.4748,-2.705,-.028;4.2483,-1.0933,.1067;3.816,-2.4312,.0575;2.0707,-3.7067,-.0728;5.3072,-.8692,.1717;4.5246,-3.2473,.0849;1.5786,-1.6978,-.0592;-1.3709,-.3677,-.1194;-2.3898,-.2816,-1.4496;-2.868,-1.6907,-1.8514;-3.464,-2.1684,-1.0715;-3.4884,-1.6471,-2.7585;-2.0171,-2.3472,-2.0638;-1.6089,.2587,-2.6623;-1.333,1.3101,-2.5412;-.6813,-.3069,-2.8156;-2.2034,.1761,-3.5835;-3.6496,.5845,-1.2797;-4.2378,.598,-2.2089;-4.302,.2007,-.4901;-3.4162,1.6252,-1.0373;-1.9897,-.5799,1.4207;-3.0164,-1.7208,1.4766;-3.3033,-1.9363,2.5162;-3.9328,-1.4734,.9338;-2.6122,-2.6429,1.0449;-.8412,-.9732,2.3692;-.3911,-1.9287,2.0742;-.0486,-.2166,2.3857;-1.2016,-1.0914,3.4009;-2.6517,.6723,2.0217;-3.0775,.4468,3.01;-1.9307,1.4836,2.159;-3.4632,1.0519,1.3951;-.7772,-1.4468,-.3485;.5455,-1.8411,-.1443; Gaussian 16 GINC-IRENE4711 PENASFRA tbu_indenoPy_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 0 0 265.0316999999999 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4/rA:50nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CCHHHCHHHCHHHCCHHHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;s21;/rC:1.9978,1.8603,.0396;1.1097,.7633,-.0284;-.2931,.8759,-.086;-.7322,2.2115,-.073;.1228,3.3067,-.0116;1.5075,3.1489,.0468;-1.7966,2.4069,-.1093;-.2986,4.307,-.0063;2.1685,4.007,.0984;3.4386,1.4089,.1044;3.9348,1.7488,1.0184;4.0245,1.7791,-.7424;1.9505,-.417,-.0108;3.3128,-.0878,.0711;2.4748,-2.705,-.028;4.2483,-1.0933,.1067;3.816,-2.4312,.0575;2.0707,-3.7067,-.0728;5.3072,-.8692,.1717;4.5246,-3.2473,.0849;1.5786,-1.6978,-.0592;-1.3709,-.3677,-.1194;-2.3898,-.2816,-1.4496;-2.868,-1.6907,-1.8514;-3.464,-2.1684,-1.0715;-3.4884,-1.6471,-2.7585;-2.0171,-2.3472,-2.0638;-1.6089,.2587,-2.6623;-1.333,1.3101,-2.5412;-.6813,-.3069,-2.8156;-2.2034,.1761,-3.5835;-3.6496,.5845,-1.2797;-4.2378,.598,-2.2089;-4.302,.2007,-.4901;-3.4162,1.6252,-1.0373;-1.9897,-.5799,1.4207;-3.0164,-1.7208,1.4766;-3.3033,-1.9363,2.5162;-3.9328,-1.4734,.9338;-2.6122,-2.6429,1.0449;-.8412,-.9732,2.3692;-.3911,-1.9287,2.0742;-.0486,-.2166,2.3857;-1.2016,-1.0914,3.4009;-2.6517,.6723,2.0217;-3.0775,.4468,3.01;-1.9307,1.4836,2.159;-3.4632,1.0519,1.3951;-.7772,-1.4468,-.3485;.5455,-1.8411,-.1443; tbu_indenoPy_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 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 50 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4131 1.3788 1.5112 1.4085 1.4492 1.4059 1.646 1.3908 1.0828 1.3949 1.0854 1.0843 1.0941 1.0942 1.5023 1.404 1.3346 1.3739 1.3715 1.081 1.3486 1.4068 1.0843 1.0812 1.0465 1.6778 1.6733 1.2528 1.5413 1.5402 1.5383 1.0916 1.0997 1.0955 1.0937 1.0972 1.0994 1.0998 1.0938 1.0938 1.5359 1.5406 1.5387 1.0998 1.0935 1.0955 1.0967 1.0959 1.0992 1.0994 1.094 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A92 A93 A94 A95 A96 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 50 50 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1526 111.6789 128.1678 124.4627 105.4862 130.0485 112.7455 126.339 120.8901 123.8107 118.5642 117.6248 121.5373 119.1586 119.3039 117.2906 121.5401 121.1691 112.051 112.1039 102.5229 107.3714 111.4596 111.3887 111.8835 128.2797 119.8367 108.4274 132.1928 119.3797 123.5796 120.142 116.2783 119.0719 121.0096 119.9184 119.5088 119.4571 121.034 122.0598 114.1726 123.7537 112.0247 108.621 110.1337 120.7714 100.7796 103.5492 110.3809 109.5327 116.0224 105.8276 106.8214 107.7344 112.5306 110.7236 110.9421 107.3732 107.4766 107.5757 112.211 110.9608 111.0526 107.3173 107.5407 107.5396 110.5889 111.7557 112.6699 107.1733 106.8432 107.521 112.0211 108.8658 114.5466 106.636 107.6199 106.7385 110.7546 111.9691 111.3655 107.1571 107.6848 107.6993 111.2716 111.8512 111.1581 107.9816 107.061 107.2906 110.5401 111.6495 112.2107 107.1317 107.3931 107.6752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 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 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 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 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 50 15 50 17 19 17 19 16 20 16 20 13 50 13 50 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 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 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.3036 -179.7647 179.4 -0.0611 0.1552 -179.9955 -179.4944 0.3548 -119.7712 119.4188 -0.1471 59.9028 -60.9072 179.5269 0.1814 -177.9831 179.503 1.3385 0.2711 -179.8559 -179.1485 0.7245 0.0699 -179.7113 178.347 -1.4342 -124.1453 99.9092 -12.849 57.8273 -78.1182 169.1237 -0.2058 179.9701 179.5773 -0.2468 0.0835 -179.7663 179.9074 0.0576 0.3058 -179.6447 120.3415 -59.609 -119.7579 60.2915 -0.3725 179.5854 179.7424 -0.2996 -179.6609 1.6455 0.2032 -178.4903 -179.9366 0.059 0.1173 -179.8871 179.8053 -0.1232 -0.2619 179.8096 0.08 178.6464 -179.9824 -1.416 0.1588 -179.9139 -179.8368 0.0905 152.1835 36.0461 -86.1534 -77.8938 165.9688 43.7693 35.1188 -81.0187 156.7818 179.5975 -62.7209 56.6628 48.2066 165.8882 -74.7281 -63.3489 54.3327 173.7164 63.1745 -176.6546 -57.2823 -178.3976 -58.2268 61.1456 -63.7858 56.3851 175.7574 -68.6195 51.4284 170.9834 172.3904 -67.5617 51.9932 58.4076 178.4555 -61.9895 178.6084 -62.0832 59.1133 -57.8549 61.4536 -177.3499 55.4633 174.7717 -64.0318 172.0199 -68.4397 52.2127 53.0149 172.5552 -66.7924 -61.2075 58.3328 178.9852 -62.5688 58.298 178.2039 58.4719 179.3386 -60.7554 173.2917 -65.8415 54.0644 177.2241 -63.6216 57.3702 51.9462 171.1005 -67.9077 -62.2078 56.9465 177.9382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00255 0.00351 0.00370 0.00415 0.00463 0.00535 0.00572 0.00757 0.00978 0.01176 0.01306 0.01459 0.01502 0.01689 0.01713 0.01980 0.02043 0.02158 0.02386 0.02405 0.02486 0.02577 0.02760 0.02833 0.03053 0.03221 0.03598 0.03872 0.04429 0.04446 0.04475 0.04522 0.04554 0.04562 0.04591 0.04619 0.04627 0.04655 0.04678 0.04715 0.04726 0.04774 0.04929 0.05037 0.05143 0.05449 0.05604 0.06226 0.06729 0.07091 0.08359 0.10941 0.11051 0.11430 0.11517 0.11578 0.11608 0.11758 0.11995 0.12002 0.12072 0.12233 0.12481 0.12485 0.12982 0.13243 0.13536 0.13688 0.13765 0.14020 0.14145 0.14284 0.14357 0.14716 0.15025 0.15180 0.15340 0.16168 0.16310 0.16470 0.16855 0.17017 0.17155 0.17883 0.18952 0.19249 0.19398 0.20119 0.20969 0.21199 0.22633 0.23679 0.24061 0.26160 0.26932 0.27138 0.27427 0.27521 0.27685 0.29218 0.30245 0.30766 0.31571 0.31821 0.32147 0.32237 0.32276 0.32365 0.32427 0.32628 0.32848 0.33070 0.33116 0.33450 0.33481 0.33485 0.33666 0.33764 0.33831 0.34033 0.34061 0.34197 0.34314 0.34554 0.34701 0.35013 0.35935 0.36079 0.36220 0.36752 0.37115 0.37416 0.38467 0.40290 0.40689 0.43224 0.45170 0.46982 0.49429 0.50871 0.52743 0.55186 0.97576 Angle between quadratic step and forces= 70.77 degrees. 1 2 0.00029632 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 2.67036 2.60548 2.85572 2.66165 2.73868 2.65682 3.11046 2.62828 2.04627 2.63599 2.05118 2.04910 2.06758 2.06775 2.83902 2.65309 2.52199 2.59621 2.59180 2.04281 2.54840 2.65848 2.04910 2.04317 1.97756 3.17050 3.16211 2.36741 2.91270 2.91062 2.90687 2.06292 2.07821 2.07023 2.06687 2.07349 2.07765 2.07829 2.06695 2.06700 2.90235 2.91135 2.90771 2.07830 2.06637 2.07018 2.07239 2.07092 2.07719 2.07762 2.06741 2.06597 2.09706 1.94916 2.23695 2.17228 1.84108 2.26978 1.96778 2.20503 2.10993 2.16090 2.06934 2.05294 2.12123 2.07971 2.08225 2.04711 2.12127 2.11480 1.95566 1.95658 1.78936 1.87398 1.94534 1.94410 1.95274 2.23890 2.09154 1.89242 2.30720 2.08357 2.15687 2.09687 2.02944 2.07820 2.11202 2.09297 2.08582 2.08492 2.11244 2.13035 1.99269 2.15991 1.95520 1.89579 1.92220 2.10786 1.75894 1.80727 1.92651 1.91171 2.02497 1.84704 1.86438 1.88032 1.96403 1.93249 1.93630 1.87402 1.87582 1.87755 1.95845 1.93663 1.93823 1.87304 1.87694 1.87692 1.93014 1.95051 1.96646 1.87053 1.86477 1.87660 1.95514 1.90007 1.99922 1.86115 1.87832 1.86294 1.93303 1.95423 1.94370 1.87024 1.87945 1.87971 1.94206 1.95217 1.94008 1.88463 1.86857 1.87257 1.92929 1.94865 1.95845 1.86980 1.87436 1.87929 -0.00530 -3.13749 3.13112 -0.00107 0.00271 -3.14151 -3.13277 0.00619 -2.09040 2.08425 -0.00257 1.04550 -1.06303 3.13334 0.00317 -3.10639 3.13292 0.02336 0.00473 -3.13908 -3.12673 0.01265 0.00122 -3.13655 3.11274 -0.02503 -2.16674 1.74374 -0.22426 1.00928 -1.36342 2.95176 -0.00359 3.14107 3.13421 -0.00431 0.00146 -3.13751 3.13998 0.00100 0.00534 -3.13539 2.10036 -1.04037 -2.09017 1.05229 -0.00650 3.13436 3.13710 -0.00523 -3.13567 0.02872 0.00355 -3.11524 -3.14049 0.00103 0.00205 -3.13962 3.13819 -0.00215 -0.00457 3.13827 0.00140 3.11797 -3.14129 -0.02471 0.00277 -3.14009 -3.13874 0.00158 2.65610 0.62912 -1.50366 -1.35950 2.89670 0.76392 0.61294 -1.41404 2.73636 3.13457 -1.09469 0.98895 0.84136 2.89530 -1.30425 -1.10565 0.94828 3.03192 1.10260 -3.08320 -0.99976 -3.11363 -1.01625 1.06719 -1.11327 0.98411 3.06755 -1.19764 0.89760 2.98422 3.00878 -1.17917 0.90745 1.01941 3.11464 -1.08192 3.11730 -1.08356 1.03172 -1.00976 1.07257 -3.09534 0.96802 3.05034 -1.11757 3.00231 -1.19450 0.91128 0.92528 3.01166 -1.16575 -1.06827 1.01810 3.12388 -1.09203 1.01749 3.11025 1.02053 3.13005 -1.06038 3.02451 -1.14915 0.94360 3.09314 -1.11041 1.00130 0.90663 2.98627 -1.18521 -1.08573 0.99390 3.10561 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00002 -0.00001 -0.00001 -0.00002 -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 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00007 0.00007 0.00006 0.00007 -0.00016 -0.00013 -0.00012 -0.00016 -0.00013 -0.00012 -0.00013 -0.00010 -0.00009 0.00008 0.00013 0.00006 0.00010 0.00015 0.00008 0.00012 0.00017 0.00010 2.67038 2.60548 2.85573 2.66167 2.73866 2.65680 3.11044 2.62829 2.04626 2.63597 2.05118 2.04911 2.06758 2.06775 2.83902 2.65309 2.52199 2.59620 2.59178 2.04282 2.54840 2.65849 2.04910 2.04316 1.97746 3.17048 3.16211 2.36730 2.91271 2.91062 2.90689 2.06293 2.07821 2.07023 2.06687 2.07348 2.07765 2.07829 2.06695 2.06699 2.90237 2.91136 2.90770 2.07829 2.06636 2.07018 2.07239 2.07093 2.07718 2.07762 2.06743 2.06598 2.09705 1.94916 2.23696 2.17227 1.84109 2.26978 1.96779 2.20501 2.10994 2.16089 2.06936 2.05293 2.12124 2.07971 2.08223 2.04711 2.12128 2.11479 1.95565 1.95660 1.78936 1.87400 1.94533 1.94410 1.95273 2.23889 2.09156 1.89242 2.30720 2.08356 2.15685 2.09688 2.02945 2.07819 2.11201 2.09298 2.08582 2.08491 2.11245 2.13033 1.99274 2.15986 1.95524 1.89577 1.92222 2.10782 1.75888 1.80734 1.92649 1.91171 2.02499 1.84703 1.86437 1.88035 1.96402 1.93248 1.93629 1.87403 1.87583 1.87756 1.95846 1.93662 1.93822 1.87304 1.87694 1.87694 1.93015 1.95049 1.96650 1.87053 1.86475 1.87657 1.95513 1.90011 1.99916 1.86112 1.87835 1.86295 1.93303 1.95421 1.94369 1.87024 1.87946 1.87972 1.94206 1.95219 1.94005 1.88465 1.86855 1.87258 1.92932 1.94864 1.95842 1.86983 1.87438 1.87925 -0.00527 -3.13741 3.13111 -0.00103 0.00270 -3.14150 -3.13273 0.00625 -2.09041 2.08423 -0.00259 1.04545 -1.06310 3.13327 0.00316 -3.10636 3.13285 0.02333 0.00470 -3.13917 -3.12671 0.01261 0.00120 -3.13654 3.11269 -0.02505 -2.16703 1.74351 -0.22457 1.00903 -1.36362 2.95149 -0.00356 3.14109 3.13421 -0.00432 0.00144 -3.13755 3.13997 0.00098 0.00534 -3.13535 2.10033 -1.04035 -2.09019 1.05231 -0.00648 3.13435 3.13717 -0.00519 -3.13565 0.02874 0.00352 -3.11529 -3.14055 0.00098 0.00202 -3.13963 3.13824 -0.00214 -0.00456 3.13825 0.00140 3.11799 -3.14131 -0.02473 0.00277 -3.14006 -3.13876 0.00160 2.65604 0.62909 -1.50374 -1.35960 2.89663 0.76379 0.61286 -1.41410 2.73626 3.13452 -1.09475 0.98890 0.84132 2.89524 -1.30429 -1.10564 0.94827 3.03193 1.10257 -3.08324 -0.99980 -3.11367 -1.01630 1.06714 -1.11330 0.98407 3.06752 -1.19773 0.89750 2.98413 3.00872 -1.17924 0.90739 1.01935 3.11458 -1.08198 3.11719 -1.08366 1.03160 -1.00990 1.07244 -3.09549 0.96787 3.05020 -1.11772 3.00243 -1.19440 0.91139 0.92537 3.01173 -1.16567 -1.06820 1.01816 3.12395 -1.09219 1.01736 3.11012 1.02037 3.12992 -1.06050 3.02438 -1.14925 0.94351 3.09323 -1.11027 1.00136 0.90673 2.98642 -1.18514 -1.08561 0.99407 3.10571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001345 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.397174e-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 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 50 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4131 1.3788 1.5112 1.4085 1.4492 1.4059 1.646 1.3908 1.0828 1.3949 1.0854 1.0843 1.0941 1.0942 1.5023 1.404 1.3346 1.3739 1.3715 1.081 1.3486 1.4068 1.0843 1.0812 1.0465 1.6778 1.6733 1.2528 1.5413 1.5402 1.5383 1.0916 1.0997 1.0955 1.0937 1.0972 1.0994 1.0998 1.0938 1.0938 1.5359 1.5406 1.5387 1.0998 1.0935 1.0955 1.0967 1.0959 1.0992 1.0994 1.094 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 50 50 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1526 111.6789 128.1678 124.4627 105.4862 130.0485 112.7455 126.339 120.8901 123.8107 118.5642 117.6248 121.5373 119.1586 119.3039 117.2906 121.5401 121.1691 112.051 112.1039 102.5229 107.3714 111.4596 111.3887 111.8835 128.2797 119.8367 108.4274 132.1928 119.3797 123.5796 120.142 116.2783 119.0719 121.0096 119.9184 119.5088 119.4571 121.034 122.0598 114.1726 123.7537 112.0247 108.621 110.1337 120.7714 100.7796 103.5492 110.3809 109.5327 116.0224 105.8276 106.8214 107.7344 112.5306 110.7236 110.9421 107.3732 107.4766 107.5757 112.211 110.9608 111.0526 107.3173 107.5407 107.5396 110.5889 111.7557 112.6699 107.1733 106.8432 107.521 112.0211 108.8658 114.5466 106.636 107.6199 106.7385 110.7546 111.9691 111.3655 107.1571 107.6848 107.6993 111.2716 111.8512 111.1581 107.9816 107.061 107.2906 110.5401 111.6495 112.2107 107.1317 107.3931 107.6752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 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 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 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 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 50 15 50 17 19 17 19 16 20 16 20 13 50 13 50 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 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 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 -0.3036 -179.7647 179.4 -0.0611 0.1552 -179.9955 -179.4944 0.3548 -119.7712 119.4188 -0.1471 59.9028 -60.9072 179.5269 0.1814 -177.9831 179.503 1.3385 0.2711 -179.8559 -179.1485 0.7245 0.0699 -179.7113 178.347 -1.4342 -124.1453 99.9092 -12.849 57.8273 -78.1182 169.1237 -0.2058 179.9701 179.5773 -0.2468 0.0835 -179.7663 179.9074 0.0576 0.3058 -179.6447 120.3415 -59.609 -119.7579 60.2915 -0.3725 179.5854 179.7424 -0.2996 -179.6609 1.6455 0.2032 -178.4903 -179.9366 0.059 0.1173 -179.8871 179.8053 -0.1232 -0.2619 179.8096 0.08 178.6464 -179.9824 -1.416 0.1588 -179.9139 -179.8368 0.0905 152.1835 36.0461 -86.1534 -77.8938 165.9688 43.7693 35.1188 -81.0187 156.7818 179.5975 -62.7209 56.6628 48.2066 165.8882 -74.7281 -63.3489 54.3327 173.7164 63.1745 -176.6546 -57.2823 -178.3976 -58.2268 61.1456 -63.7858 56.3851 175.7574 -68.6195 51.4284 170.9834 172.3904 -67.5617 51.9932 58.4076 178.4555 -61.9895 178.6084 -62.0832 59.1133 -57.8549 61.4536 -177.3499 55.4633 174.7717 -64.0318 172.0199 -68.4397 52.2127 53.0149 172.5552 -66.7924 -61.2075 58.3328 178.9852 -62.5688 58.298 178.2039 58.4719 179.3386 -60.7554 173.2917 -65.8415 54.0644 177.2241 -63.6216 57.3702 51.9462 171.1005 -67.9077 -62.2078 56.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.413095 0.000000 2.496635 1.408484 0.000000 2.754839 2.343443 1.405929 0.000000 2.368624 2.728196 2.467226 1.390826 0.000000 1.378763 2.419736 2.902842 2.430983 1.394905 0.000000 3.836541 3.339865 2.145933 1.082840 2.122164 3.390085 0.000000 3.355880 3.813315 3.431983 2.140949 1.085437 2.146170 2.421803 0.000000 2.154271 3.414480 3.987107 3.415748 2.165003 1.084340 4.280859 2.487451 0.000000 1.511183 2.420370 3.774360 4.250999 3.822205 2.599963 5.333779 4.730478 2.891914 0.000000 2.173072 3.169860 4.456060 4.815190 4.244895 2.965782 5.878274 5.051329 3.010972 1.094114 0.000000 2.173795 3.168210 4.459607 4.822985 4.253326 2.972286 5.889026 5.061757 3.019171 1.094208 1.763307 0.000000 2.278328 1.449250 2.590555 3.756252 4.148030 3.593767 4.693076 5.232032 4.430688 2.358302 3.112384 3.107929 0.000000 2.350585 2.363926 3.735810 4.655075 4.658924 3.706203 5.688833 5.688793 4.251764 1.502343 2.157968 2.157162 1.403955 0.000000 4.590670 3.727306 4.526346 5.870153 6.455453 5.933791 6.662089 7.540578 6.720197 4.227410 4.802344 4.797793 2.347413 2.749934 0.000000 3.713897 3.649132 4.953718 5.979908 6.032729 5.050948 6.988521 7.060477 5.508098 2.630017 3.001128 3.003634 2.398147 1.373853 2.400189 0.000000 4.660763 4.187608 5.276553 6.500542 6.824029 6.038747 7.411893 7.895343 6.645750 3.858887 4.290573 4.290616 2.746212 2.396839 1.371520 1.406804 0.000000 5.568597 4.572351 5.156379 6.548356 7.279128 6.879742 7.234208 8.356851 7.716200 5.298285 5.867444 5.861637 3.292488 3.828839 1.081010 3.406378 2.165576 0.000000 4.291802 4.508244 5.871570 6.784163 6.659550 5.531579 7.827927 7.632137 5.799510 2.947231 3.074721 3.081282 3.391951 2.144344 3.381224 1.084336 2.162538 4.311118 0.000000 5.698625 5.268731 6.343546 7.580052 7.895574 7.072195 8.483270 8.963195 7.627355 4.781255 5.116619 5.118488 3.827010 3.383965 2.123331 2.171730 1.081197 2.501458 2.505078 0.000000 3.584063 2.505561 3.182468 4.541188 5.212155 4.848393 5.314448 6.291581 5.737365 3.624617 4.311753 4.305503 1.334581 2.369942 1.348556 2.742245 2.357367 2.068337 3.826505 3.331747 0.000000 4.041956 2.727747 1.645982 2.657445 3.967849 4.547462 2.807061 4.797395 5.631367 5.131984 5.824415 5.840076 3.323509 4.695943 4.501188 5.670327 5.585042 4.795400 6.703209 6.564348 3.236108 0.000000 5.104569 3.918906 2.755961 3.295144 4.610543 5.403436 3.062077 5.245153 6.447190 6.264380 7.086128 6.774164 4.574525 5.905085 5.617616 6.866202 6.738184 5.789877 7.887798 7.678438 4.436978 1.677755 0.000000 6.313659 5.016754 4.041613 4.790768 6.107729 6.794939 4.579654 6.780783 7.850613 7.294261 8.145174 7.795898 5.313047 6.668501 5.735799 7.404940 6.990583 5.623093 8.461828 7.798932 4.794250 2.644193 1.541334 0.000000 6.877292 5.531906 4.504891 5.257675 6.630673 7.364875 4.963805 7.285975 8.439763 7.862964 8.628688 8.471648 5.788765 7.180590 6.053643 7.875527 7.371727 5.830746 8.953678 8.143692 5.164761 2.920693 2.203831 1.091650 0.000000 7.087308 5.865640 4.870096 5.449501 6.717651 7.472047 5.129850 7.293917 8.493007 8.094336 8.994442 8.499805 6.216457 7.529612 6.643329 8.268740 7.867531 6.508329 9.303423 8.651768 5.741346 3.617380 2.187414 1.099743 1.765808 0.000000 6.184492 4.857525 4.156082 5.137731 6.384228 6.861952 5.144968 7.173975 7.910193 6.969570 7.855096 7.434644 4.866519 6.170261 4.944690 6.748272 6.207445 4.745846 7.799261 6.944171 4.167709 2.849049 2.186993 1.095520 1.763568 1.771217 0.000000 4.782679 3.818745 2.957976 3.359484 4.394924 5.040359 3.341795 5.015971 5.994982 5.869828 6.819114 6.142719 4.489600 5.640545 5.692102 6.618363 6.637971 5.997501 7.558910 7.580219 4.556806 2.629671 1.540235 2.458258 3.444246 2.678413 2.704793 0.000000 4.249406 3.546789 2.701470 2.695426 3.536192 4.260025 2.707797 4.059211 5.147888 5.456788 6.372773 5.670799 4.490762 5.510183 6.077543 6.628624 6.874759 6.545737 7.496765 7.872597 4.866742 2.946444 2.200504 3.440525 4.336087 3.665859 3.751324 1.093739 0.000000 4.475075 3.481533 3.000038 3.723732 4.644015 4.992705 3.991547 5.415397 5.934806 5.333236 6.342935 5.549199 3.847734 4.932976 4.845849 5.784385 5.743919 5.162852 6.715829 6.645308 3.826121 2.783579 2.187557 2.761565 3.774987 3.111153 2.551991 1.097244 1.764840 0.000000 5.797703 4.894868 4.046138 4.316269 5.288673 5.982298 4.148679 5.786943 6.880766 6.852153 7.831183 7.030492 5.510953 6.622307 6.544298 7.540134 7.502525 6.757922 8.461901 8.393039 5.498698 3.603941 2.190373 2.631866 3.660038 2.378265 2.951526 1.099446 1.769145 1.771959 0.000000 5.938199 4.924312 3.574380 3.551704 4.821837 5.910386 2.850380 5.168005 6.889362 7.268986 8.009999 7.785102 5.828756 7.124099 7.063712 8.192330 8.161954 7.252123 9.189382 9.130320 5.833780 2.728663 1.538251 2.472688 2.766964 2.681942 3.445985 2.486348 2.735847 3.458936 2.750531 0.000000 6.747788 5.777347 4.488296 4.410748 5.583962 6.678701 3.693222 5.841746 7.614840 8.058292 8.861777 8.474161 6.645074 7.917163 7.792638 8.957495 8.898091 7.930386 9.946238 9.840112 6.612318 3.676656 2.183021 2.691131 3.089533 2.429873 3.691455 2.689167 3.009285 3.719631 2.491214 1.099784 0.000000 6.536249 5.460389 4.085379 4.118296 5.427248 6.536883 3.359897 5.755226 7.530009 7.856812 8.515644 8.478499 6.301168 7.640930 7.387931 8.668205 8.551486 7.486891 9.691192 9.493581 6.194480 3.008632 2.193131 2.736236 2.579327 3.036790 3.766866 3.460375 3.775311 4.332986 3.738112 1.093782 1.765287 0.000000 5.525094 4.716385 3.349632 2.911572 4.050196 5.266902 2.023628 4.239617 6.176674 6.952562 7.633991 7.448121 5.833138 7.031566 7.380598 8.212399 8.364035 7.711405 9.153226 9.383869 6.078417 2.999556 2.204457 3.458138 3.794065 3.698134 4.334940 2.788227 2.588653 3.791451 3.170786 1.093811 1.761554 1.764410 0.000000 4.874714 3.675670 2.695948 3.406520 4.649749 5.293637 3.361426 5.364501 6.330804 5.929140 6.378426 6.812815 4.195358 5.493694 5.152349 6.395518 6.244309 5.338021 7.408684 7.164890 4.021556 1.673315 2.913325 3.565404 3.302726 4.566216 3.907180 4.185569 4.438508 4.442104 5.065454 3.376889 4.428926 3.099526 3.597066 0.000000 6.327096 5.045854 4.074453 4.804344 6.111092 6.798873 4.587024 6.776403 7.847962 7.303781 7.782475 8.169900 5.346259 6.685922 5.778049 7.419290 7.014255 5.676564 8.468196 7.818810 4.844964 2.661962 3.320598 3.331470 2.625559 4.261909 3.731686 4.798935 5.306918 5.086690 5.464749 3.648643 4.522333 3.035265 4.204169 1.535856 0.000000 6.974977 5.765214 4.872537 5.524400 6.754090 7.423066 5.294053 7.373616 8.432660 7.903208 8.259129 8.838500 6.024658 7.291690 6.360040 7.971338 7.548094 6.222305 8.987534 8.300938 5.524749 3.625120 4.393173 4.396134 3.598797 5.285821 4.774885 5.874162 6.324498 6.160967 6.548138 4.569855 5.442679 3.821291 5.032337 2.183006 1.099788 0.000000 6.861929 5.599616 4.450496 4.983568 6.339682 7.193767 4.550606 6.892334 8.243717 7.958231 8.502280 8.758249 6.051587 7.427235 6.595409 8.231574 7.856773 6.484089 9.291060 8.683043 5.604685 2.982525 3.079229 2.989703 2.173450 3.722932 3.663182 4.618681 5.155857 5.098091 5.110492 3.035563 3.776245 2.228537 3.708534 2.193421 1.093473 1.764859 0.000000 6.522483 5.158229 4.363464 5.324440 6.632887 7.177363 5.243882 7.399964 8.244581 7.342661 7.883600 8.172796 5.185356 6.525611 5.199301 7.095626 6.507029 4.930605 8.162469 7.226413 4.435729 2.841389 3.442041 3.059549 2.330216 4.027985 3.178923 4.813455 5.488486 4.908014 5.434695 4.110512 4.871685 3.646633 4.816520 2.187440 1.095492 1.772464 1.767528 0.000000 4.638585 3.545468 3.122179 4.014829 4.991557 5.282265 4.298982 5.815329 6.246428 5.396379 5.660752 6.397839 3.710470 4.829219 4.443166 5.571001 5.399890 4.681301 6.530131 6.259502 3.503993 2.615466 4.178476 4.736749 4.488475 5.809901 4.787764 5.236723 5.437656 5.229872 6.213790 4.860926 5.913125 4.640140 4.998659 1.540620 2.467223 2.647840 3.445122 2.770993 0.000000 4.919681 3.730987 3.541483 4.676338 5.659009 5.787692 5.053801 6.574259 6.759294 5.448510 5.775073 6.416994 3.480720 4.595662 3.637981 5.108033 4.692370 3.718998 6.100156 5.464379 2.912796 2.865107 4.373172 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 4.74D-14 1.00D-09 XBig12= 1.62D+02 6.39D+00. AX will form 49 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 4.74D-14 1.00D-09 XBig12= 1.33D+01 4.82D-01. 150 vectors produced by pass 2 Test12= 4.74D-14 1.00D-09 XBig12= 3.43D-01 1.10D-01. 150 vectors produced by pass 3 Test12= 4.74D-14 1.00D-09 XBig12= 3.41D-03 9.32D-03. 150 vectors produced by pass 4 Test12= 4.74D-14 1.00D-09 XBig12= 2.89D-05 6.12D-04. 150 vectors produced by pass 5 Test12= 4.74D-14 1.00D-09 XBig12= 2.11D-07 3.43D-05. 149 vectors produced by pass 6 Test12= 4.74D-14 1.00D-09 XBig12= 1.34D-09 2.33D-06. 52 vectors produced by pass 7 Test12= 4.74D-14 1.00D-09 XBig12= 7.53D-12 1.61D-07. 3 vectors produced by pass 8 Test12= 4.74D-14 1.00D-09 XBig12= 4.49D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1104 with 153 vectors. Isotropic polarizability for W= 0.000000 307.32 Bohr**3. 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 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|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 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|37 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|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 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|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 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|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|49 H 1S|2S|3S|4S|5PX|5PY|5PZ|50 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88468 0.21886 0.24563 0.16745 0.76109 0.51283 0.54194 0.42980 0.41227 0.24056 0.21223 0.35139 -0.29446 0.03275 -0.06662 0.03517 0.00452 0.00857 0.01395 0.02192 0.02457 1.10435 0.88470 0.24216 0.21408 0.18472 0.75086 0.53607 0.50536 0.47260 0.41495 0.08660 0.21603 0.40544 -0.15884 -0.03775 -0.01111 -0.13990 0.00470 0.01175 0.00641 0.01763 0.03276 1.10468 0.88443 0.23116 0.24345 0.13934 0.76741 0.53240 0.55611 0.36123 0.52313 0.19649 0.20602 0.30821 -0.27607 -0.02971 -0.10591 -0.04147 0.00373 0.00949 0.00887 0.02329 0.01421 1.10442 0.88458 0.23119 0.23741 0.16933 0.75365 0.52357 0.52651 0.42865 0.46858 0.25809 0.15926 0.38652 -0.32402 0.08332 0.00354 0.02627 0.00392 0.00387 0.00864 0.02294 0.01916 1.10447 0.88462 0.23837 0.23500 0.16089 0.75882 0.53270 0.52754 0.41463 0.45746 0.16203 0.24265 0.35675 -0.06065 0.03540 0.10296 0.02192 0.00377 0.01121 0.00469 0.02067 0.01948 1.10434 0.88468 0.23475 0.23295 0.17642 0.74804 0.52784 0.52162 0.45005 0.47618 0.16075 0.21675 0.37734 0.25851 -0.00018 -0.03775 0.01662 0.00378 0.00779 0.00661 0.01700 0.02275 0.27532 0.48144 0.06586 -0.05565 0.01495 0.00430 0.00569 0.27263 0.49500 0.02813 -0.05997 0.00579 0.01285 0.00551 0.27168 0.49660 0.03622 -0.04134 0.00791 0.01088 0.00624 1.10427 0.88496 0.21668 0.20390 0.22174 0.74193 0.52860 0.50681 0.53146 0.36881 0.23095 0.17182 0.37333 0.45783 0.02685 -0.01028 0.06340 0.00923 0.01361 0.00910 0.01583 0.01023 0.26745 0.47366 -0.01187 -0.00837 0.00644 0.00553 0.01099 0.26740 0.47373 -0.00927 -0.00293 0.00715 0.00570 0.01011 1.10455 0.88450 0.24648 0.22511 0.15713 0.77652 0.55764 0.50712 0.41378 0.38295 0.16617 0.00464 0.30194 0.14318 0.21032 0.17050 0.10315 0.00619 0.01120 0.02186 0.03270 0.02827 1.10439 0.88468 0.23632 0.23294 0.16994 0.75976 0.52955 0.53110 0.43809 0.42759 0.20060 0.27687 0.35670 -0.29226 0.10697 0.15715 -0.06332 0.00449 0.00802 0.01165 0.02676 0.02087 1.10448 0.88457 0.23825 0.22651 0.16861 0.76111 0.52514 0.51284 0.42984 0.46904 0.11172 0.17196 0.33285 -0.30873 0.09589 0.03243 0.01919 0.00529 0.01515 0.00791 0.02153 0.02923 1.10449 0.88459 0.23913 0.23840 0.15542 0.76275 0.53456 0.53930 0.40600 0.47187 0.23295 0.12904 0.31992 -0.64810 0.10731 -0.02917 0.02910 0.00372 0.00504 0.01103 0.02248 0.01802 1.10435 0.88469 0.23611 0.23407 0.17346 0.74968 0.52685 0.53004 0.44619 0.47941 0.20191 0.22146 0.36728 0.39929 0.07624 0.10103 -0.00460 0.00390 0.00718 0.00643 0.01741 0.02003 0.26999 0.48494 -0.01173 -0.05262 0.00491 0.01405 0.00530 0.27023 0.49017 0.00370 -0.07067 0.01501 0.00462 0.00493 0.27006 0.48581 -0.00141 -0.04936 0.00884 0.01039 0.00584 1.09528 0.89576 0.27764 0.25989 0.26681 0.85616 0.62919 0.59371 0.61232 0.66946 0.33937 0.28312 0.52774 -0.31280 -0.16046 -0.06060 -0.08820 0.00246 0.00220 0.00693 0.01190 0.00973 1.13208 0.85477 0.15501 0.15096 0.17377 0.58811 0.35394 0.34549 0.38325 0.20847 0.16113 0.09007 0.10840 0.24123 0.58477 0.50203 0.25937 0.03167 0.02283 0.01159 0.00990 0.03034 1.10449 0.88512 0.20465 0.19484 0.21497 0.72348 0.49694 0.47972 0.51995 0.54119 0.29543 0.25155 0.33631 -0.27608 -0.06556 -0.16018 0.08116 0.01297 0.01360 0.01173 0.01308 0.01666 1.10434 0.88485 0.21402 0.21232 0.21338 0.73834 0.50453 0.50448 0.50287 0.48175 0.33535 0.27111 0.33988 0.08463 0.01415 -0.01870 0.00391 0.00720 0.01333 0.00819 0.00578 0.01348 0.27423 0.47696 0.08544 0.02475 0.00726 0.00609 0.00970 0.27270 0.48218 0.09006 -0.00587 0.00723 0.00444 0.00995 0.27332 0.48216 0.08275 -0.01905 0.00968 0.00711 0.00518 1.10434 0.88485 0.21384 0.21538 0.21026 0.73809 0.50496 0.50642 0.50006 0.47988 0.31727 0.34403 0.29989 0.19734 0.01201 0.01628 0.05260 0.01414 0.01171 0.00380 0.00916 0.00942 0.27347 0.47779 0.06113 0.00368 0.00540 0.01220 0.00496 0.27279 0.48444 0.07614 -0.04673 0.01011 0.00686 0.00479 0.27254 0.48153 0.07947 -0.00921 0.00693 0.00487 0.00978 1.10433 0.88483 0.21203 0.21372 0.21455 0.73712 0.50383 0.50390 0.50462 0.47832 0.29835 0.31027 0.34552 0.01937 0.03558 -0.00433 0.01101 0.00721 0.01706 0.00432 0.01220 0.00727 0.27231 0.48096 0.08461 -0.01158 0.00668 0.00473 0.01025 0.27380 0.47857 0.08113 -0.02622 0.00730 0.00592 0.00939 0.27427 0.48460 0.09189 0.00628 0.00529 0.01178 0.00544 1.10448 0.88510 0.19804 0.19617 0.22101 0.72432 0.48340 0.48204 0.53010 0.52936 0.26012 0.25622 0.35661 -0.26203 -0.12421 -0.06929 0.06840 0.01130 0.01510 0.01178 0.01198 0.01862 1.10433 0.88487 0.21376 0.21284 0.21366 0.73726 0.50560 0.50465 0.50292 0.47827 0.30326 0.29710 0.35086 0.15479 0.00642 0.00175 0.01503 0.00978 0.01063 0.00780 0.01081 0.00911 0.27253 0.48148 0.08209 0.00011 0.00519 0.00488 0.01156 0.27388 0.47893 0.07977 -0.00362 0.01016 0.00524 0.00720 0.27334 0.47916 0.07118 -0.01738 0.00581 0.00979 0.00626 1.10435 0.88484 0.21443 0.21296 0.21169 0.73799 0.50663 0.50193 0.50144 0.48583 0.30232 0.33910 0.32683 0.09106 -0.02062 0.01093 0.03542 0.01670 0.00771 0.00360 0.00526 0.01502 0.27378 0.48606 0.07995 -0.02019 0.00594 0.01051 0.00546 0.27322 0.47605 0.07318 -0.02312 0.00862 0.00880 0.00485 0.27226 0.47904 0.07746 -0.00734 0.00543 0.00491 0.01126 1.10432 0.88485 0.21465 0.21487 0.21178 0.73584 0.50589 0.50823 0.50105 0.48457 0.33667 0.28997 0.34305 0.07590 0.01811 -0.00529 0.01723 0.01056 0.01121 0.00635 0.00561 0.01384 0.27234 0.48112 0.08093 -0.01048 0.00590 0.00492 0.01082 0.27344 0.47638 0.06816 -0.01206 0.00858 0.00894 0.00500 0.27382 0.47536 0.07846 0.00087 0.00913 0.00560 0.00793 0.26952 0.57011 0.37677 0.06563 0.00350 0.00535 0.00256 0.24074 0.39094 -0.00123 -0.45873 0.03863 0.00591 0.00830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 C C C C C C H H H C H H C C C C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H H 0.136442 0.256432 0.339509 0.020566 -0.235377 -0.406852 0.208090 0.240072 0.211825 -0.681056 0.256180 0.248104 -0.455886 -0.128844 0.145188 0.462163 -0.782414 0.285152 0.282003 0.269824 0.282392 -1.399192 0.103987 -0.439208 0.115567 0.139296 0.158863 -0.645743 0.161371 0.191592 0.154097 -0.421077 0.152036 0.170116 0.120432 0.091375 -0.535490 0.142158 0.148439 0.171847 -0.495426 0.158489 0.178400 0.156991 -0.489264 0.154449 0.171563 0.148834 -0.293446 0.775427 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 24 28 32 36 37 41 45 C C C C C C C C C C C C N B C C C C C C C C 0.136442 0.256432 0.339509 0.228656 0.004695 -0.195027 -0.176771 -0.455886 -0.128844 0.430340 0.744166 -0.512590 1.057819 -1.692638 0.103987 -0.025482 -0.138683 0.021506 0.091375 -0.073045 -0.001546 -0.014418 -0.00000 358.083 -23.006 342.282 6.058 -1.743 221.586 321.726 -16.607 331.554 4.438 1.122 218.469 -4.0749 -0.0004 -0.0002 0.0003 6.7751 8.3494 26.4269 50.9710 61.3514 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3426 50.9672 61.3485 91.9989 113.3554 120.7403 132.2653 166.8732 223.8481 231.5770 240.9408 242.6358 250.9199 263.5709 264.7116 275.6556 287.8727 289.9173 306.8812 311.5546 323.6571 332.4283 356.8137 390.5906 406.7092 412.2009 419.8776 422.4405 435.0181 474.6081 478.6424 524.6068 549.8761 558.8012 563.9595 586.8069 639.0266 646.2599 726.8822 733.0158 745.6067 764.3252 796.6115 799.1645 808.4117 815.0040 860.5133 863.5788 886.4887 924.9354 940.3664 943.4003 946.0976 947.9843 949.4105 952.5141 953.7920 957.4190 977.9367 986.0399 1015.3834 1025.1063 1037.0206 1039.0821 1040.5098 1048.0932 1051.9562 1065.6920 1077.3279 1103.8932 1130.8725 1177.9388 1184.6346 1189.6707 1210.3739 1212.1020 1214.5227 1223.0182 1225.7742 1230.7642 1239.1010 1240.6073 1255.2540 1259.6962 1291.5386 1307.5848 1353.1191 1374.9718 1385.2748 1390.1499 1392.7038 1395.7330 1414.4693 1415.2596 1424.1373 1450.1919 1452.5592 1479.2494 1480.1541 1483.9200 1486.3671 1488.1841 1493.8815 1498.6954 1502.4579 1505.4360 1508.6008 1511.7920 1516.2608 1517.5656 1523.7287 1571.2283 1636.7199 1659.0233 1686.6074 1704.9746 2169.9300 2993.0293 2993.6007 2996.5209 2996.9639 3002.4155 3004.2428 3022.3534 3056.3516 3057.6645 3065.1686 3066.7480 3069.2981 3077.2187 3080.8589 3085.1532 3101.0500 3105.3377 3106.3663 3113.1348 3117.9114 3133.2127 3180.8782 3201.1880 3205.3256 3222.5367 3237.4763 3254.4035 3.7843 3.8129 2.5823 2.9509 3.6766 4.2368 4.3892 3.9883 2.6084 1.4732 2.2893 2.1906 1.6011 2.3680 2.3510 1.3959 1.7018 1.7814 2.2886 1.5740 1.4289 1.7174 1.0923 2.1955 2.3917 2.1739 2.1237 3.2171 4.9992 2.3556 3.0575 3.6729 2.6572 3.2407 5.1028 3.6867 6.4134 5.9581 3.8308 4.5529 4.6168 3.2361 1.3299 3.7877 1.3696 3.8863 3.0215 3.2811 1.9772 1.5349 2.2637 1.8768 1.7046 1.7779 1.7445 1.4805 1.2677 1.3327 1.5800 1.5074 1.4594 1.3430 1.3965 1.5270 2.3899 1.5053 1.4147 1.4704 1.9074 1.9314 1.6820 1.1399 1.6046 1.6401 1.4683 2.5535 1.5240 2.2791 2.5684 2.3703 2.6752 2.6398 2.6080 1.8614 2.1497 2.0512 3.4426 1.7812 1.2411 1.2365 1.2416 1.2400 2.3598 1.3216 1.2470 1.1607 3.1826 1.0530 1.0476 1.0470 1.0588 1.0572 1.0966 1.4650 1.0592 1.3109 1.1241 1.8481 1.1494 1.0783 1.0520 2.7843 5.8402 6.2786 5.5209 5.7861 1.0664 1.0425 1.0434 1.0431 1.0476 1.0484 1.0521 1.0871 1.0967 1.0959 1.0610 1.0907 1.0915 1.0850 1.0855 1.1003 1.0972 1.1025 1.0998 1.1003 1.0997 1.0935 1.0875 1.0949 1.0925 1.0911 1.0917 1.0993 0.0015 0.0058 0.0057 0.0147 0.0278 0.0364 0.0452 0.0654 0.0770 0.0465 0.0783 0.0760 0.0594 0.0969 0.0971 0.0625 0.0831 0.0882 0.1270 0.0900 0.0882 0.1118 0.0819 0.1973 0.2331 0.2176 0.2206 0.3383 0.5574 0.3126 0.4127 0.5956 0.4734 0.5962 0.9562 0.7480 1.5430 1.4661 1.1925 1.4413 1.5122 1.1139 0.4972 1.4253 0.5274 1.5209 1.3182 1.4417 0.9155 0.7736 1.1794 0.9841 0.8990 0.9414 0.9265 0.7914 0.6795 0.7198 0.8903 0.8635 0.8865 0.8315 0.8849 0.9714 1.5245 0.9743 0.9223 0.9839 1.3044 1.3867 1.2674 0.9319 1.3268 1.3676 1.2674 2.2104 1.3245 2.0085 2.2737 2.1154 2.4200 2.3938 2.4211 1.7403 2.1127 2.0664 3.7137 1.9840 1.4033 1.4079 1.4189 1.4233 2.7817 1.5597 1.4901 1.4383 3.9564 1.3576 1.3522 1.3584 1.3782 1.3795 1.4419 1.9388 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