Gaussian 16 GINC-IRENE6286 PENASFRA tbu_indenoPy ES64L-G16RevC.02 28-Feb-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 265.0316999999999 0 1 AuxInfo=1/0/N:25,29,33,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,24,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:48nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:.6736,.7215,-.4567;1.8185,.7369,.3435;2.2009,1.8233,1.1296;1.3536,2.935,1.0761;.2046,2.9395,.2821;-.1498,1.8359,-.4928;1.5838,3.8209,1.661;-.4254,3.8226,.2693;-1.0462,1.8569,-1.1034;.5563,-.6083,-1.1744;.5635,-.485,-2.262;-.3703,-1.1298,-.9141;2.4973,-.5463,.1998;1.7748,-1.3554,-.6874;4.0794,-2.1165,.5461;2.2608,-2.6198,-.9544;3.4437,-3.0025,-.3174;4.9991,-2.4065,1.0451;1.7512,-3.2978,-1.631;3.8724,-3.9825,-.488;3.6224,-.8886,.8158;3.5171,1.7395,2.0029;4.9212,2.328,1.3668;3.3832,1.2801,3.582;4.8119,2.368,-.1688;4.7391,1.3698,-.5474;3.9399,2.9206,-.4501;5.6809,2.8413,-.576;6.092,1.4144,1.7745;6.457,.8962,.9124;6.878,2.0074,2.1934;5.7546,.7049,2.5008;5.1701,3.7508,1.9009;5.1251,3.7433,2.97;6.1367,4.0856,1.5869;4.4215,4.4119,1.517;4.5781,.3849,3.9593;5.4158,.9985,4.2176;4.3142,-.2287,4.7952;4.8346,-.237,3.1272;3.3741,2.5301,4.4813;2.8205,2.3237,5.3734;4.3793,2.7922,4.7379;2.9162,3.343,3.9575;2.0723,.4963,3.7792;1.2468,1.0944,3.454;2.1066,-.4063,3.2055;1.9526,.2562,4.815; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indenoPy.log nprocshared=128 mem=30GB chk=tbu_indenoPy.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 tbu_indenoPy Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 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 23 24 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5817 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4014 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.65 1.65 1.54 1.54 1.54 1.54 1.54 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 25 25 29 22 22 22 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 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 23 24 24 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 119.5297 110.1444 130.3259 123.804 108.3744 127.8216 115.5601 119.8788 124.5611 121.5071 119.9435 118.5493 121.5016 119.1421 119.3563 118.0975 121.4069 120.4956 111.7819 111.7746 102.6476 107.1881 111.7665 111.7593 109.2862 125.128 125.5858 109.5475 132.4424 118.0101 120.1557 123.6252 116.219 117.441 121.8374 120.7216 119.7081 119.5517 120.7402 115.6297 118.4459 118.3977 122.5031 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 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 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 24 24 24 3 3 3 23 23 23 22 22 22 29 29 29 33 33 33 22 22 22 25 25 25 33 33 33 22 22 22 25 25 25 29 29 29 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 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 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 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 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 0.0255 179.9625 -179.9464 -0.0094 -0.0209 -179.9971 179.9444 -0.0318 -119.911 119.9364 0.0188 60.1211 -60.0315 -179.9491 -0.0096 179.9329 -179.9339 0.0086 -0.0051 -179.973 179.9287 -0.0392 -0.0098 179.9806 -179.9493 0.0412 94.2575 -94.7699 -85.8055 85.1671 0.0135 -179.9977 -179.977 0.0117 0.0024 179.9788 -179.9863 -0.0099 -0.0218 179.9449 119.9187 -60.1147 -119.95 60.0167 0.0175 -179.9547 179.9851 0.013 179.9529 -0.0098 -179.9721 0.0159 -0.0076 179.9804 179.9899 0.0043 0.0024 -179.9832 0.0019 -179.986 0.0007 179.9861 -179.9874 -0.002 -21.7986 -141.7986 98.2014 167.6209 47.6209 -72.3791 141.9626 -98.0374 21.9626 -47.4525 72.5475 -167.4525 -65.7295 54.2705 174.2705 54.2704 174.2705 -65.7295 174.2705 -65.7295 54.2705 110.8936 -129.1064 -9.1064 -9.1064 110.8936 -129.1064 -129.1065 -9.1064 110.8936 53.0311 173.0311 -66.9689 173.0311 -66.9689 53.0311 -66.9689 53.0311 173.0311 83.3266 -156.6734 -36.6734 -36.6734 83.3266 -156.6734 -156.6734 -36.6734 83.3266 151.6811 -88.3189 31.6811 -88.319 31.6811 151.681 31.6811 151.6811 -88.3189 -56.1621 63.8379 -176.1621 -176.1621 -56.1621 63.8379 63.8379 -176.1621 -56.1621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00236 0.00239 0.00262 0.00342 0.00484 0.00663 0.00860 0.01265 0.01375 0.01534 0.01588 0.01857 0.01892 0.01953 0.02013 0.02076 0.02145 0.02156 0.02167 0.02196 0.02222 0.02228 0.02252 0.02318 0.02479 0.04019 0.04408 0.04945 0.05046 0.05188 0.05221 0.05266 0.05308 0.05340 0.05396 0.05526 0.05539 0.05560 0.05583 0.05608 0.05641 0.06079 0.06352 0.06658 0.07135 0.08448 0.08549 0.09511 0.12973 0.14625 0.14894 0.15227 0.15622 0.15809 0.15935 0.15955 0.15988 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16008 0.16014 0.16036 0.16053 0.16136 0.16155 0.16219 0.16305 0.16614 0.17185 0.18216 0.20692 0.21445 0.21893 0.22092 0.22585 0.23307 0.23568 0.24077 0.24921 0.24931 0.25449 0.27260 0.28308 0.28406 0.28698 0.28739 0.29403 0.30108 0.30308 0.30586 0.33708 0.34285 0.34290 0.35258 0.35303 0.35395 0.35404 0.35415 0.35606 0.35673 0.36696 0.36765 0.37177 0.37192 0.37223 0.37226 0.37230 0.37230 0.37232 0.37256 0.37265 0.37311 0.37339 0.37382 0.37401 0.37649 0.37910 0.38346 0.39501 0.42164 0.44482 0.44668 0.45535 0.46176 0.46282 0.47516 0.47925 0.49651 0.53102 0.56166 0.58967 -2.58554469e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.63783 2.61953 2.86476 2.63507 2.75237 2.64271 3.00061 2.64005 2.05121 2.63398 2.05030 2.04993 2.06838 2.06862 2.85394 2.64616 2.50778 2.60923 2.62847 2.05217 2.52701 2.64039 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-0.00078 -0.30983 -2.45693 1.72891 3.04186 0.89476 -1.20259 2.95027 -1.23997 0.78666 -0.40044 1.69251 -2.56405 -1.12303 0.98384 3.07959 1.10443 -3.07189 -0.97614 -3.13386 -1.02699 1.06876 0.98730 3.06408 -1.13355 -1.20389 0.87289 2.95845 3.04793 -1.15847 0.92709 1.15704 -3.04175 -0.96649 -3.03807 -0.95368 1.12158 -1.01400 1.07040 -3.13753 1.06736 -3.13720 -1.05515 -1.00496 1.07367 -3.12747 -3.02197 -0.94334 1.13871 -3.12827 -1.04945 1.08328 -0.94033 1.13849 -3.01196 1.08242 -3.12195 -0.98921 -0.94686 1.16215 -3.03471 3.08863 -1.08554 1.00078 1.06365 -3.11052 -1.02420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001021 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.284432e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 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 23 24 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.3959 1.3862 1.516 1.3944 1.4565 1.3985 1.5879 1.3971 1.0855 1.3938 1.085 1.0848 1.0945 1.0947 1.5102 1.4003 1.3271 1.3807 1.3909 1.086 1.3372 1.3972 1.085 1.0831 1.6072 1.6068 1.5401 1.5383 1.5478 1.5344 1.5501 1.5415 1.0941 1.093 1.0967 1.0929 1.0971 1.0892 1.0934 1.0965 1.096 1.0932 1.097 1.0931 1.0964 1.0941 1.0929 1.0932 1.0926 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 25 25 29 22 22 22 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 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 23 24 24 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 119.4483 110.1202 130.4297 124.1633 108.3583 127.4751 115.2058 118.8951 125.8784 121.6171 120.0115 118.3702 121.619 119.0442 119.3367 117.9433 121.4977 120.5584 111.7843 111.7873 102.6472 107.1859 111.7695 111.7439 109.4544 124.8966 125.6465 109.4167 132.6519 117.9309 120.2334 123.5138 116.2528 117.4668 121.8608 120.6723 119.7342 119.5344 120.7313 115.7072 116.0891 115.5387 127.3716 111.993 115.4973 105.1642 107.1481 107.8 108.9795 116.4848 105.7738 111.1753 107.9633 107.7689 107.2666 111.1122 112.1609 110.0404 107.7832 107.7117 107.8652 110.6948 109.4914 112.9171 108.0273 108.2271 107.3129 112.0105 109.5676 112.0432 107.6787 108.0904 107.2435 112.1957 109.7783 111.547 107.2097 108.2193 107.6944 109.0818 112.5444 111.8985 107.4134 107.4048 108.2753 111.879 111.1709 109.7764 107.9985 107.7929 108.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 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 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 24 24 24 3 3 3 23 23 23 22 22 22 29 29 29 33 33 33 22 22 22 25 25 25 33 33 33 22 22 22 25 25 25 29 29 29 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 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 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 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 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 0.3661 -179.0187 179.9357 0.5509 0.1452 179.8731 -179.3238 0.4041 -120.5035 119.3362 -0.5692 59.0041 -61.1562 178.9384 -0.6351 -179.0756 178.6291 0.1886 -0.2997 179.1574 -179.6582 -0.2012 0.4166 -179.1763 178.7316 -0.8614 91.8814 -98.7018 -86.3771 83.0397 0.0557 -179.9288 179.6551 -0.3294 -0.3472 179.9222 179.6373 -0.0933 0.379 -179.3504 120.3234 -59.406 -119.5566 60.714 -0.0734 179.7014 -179.5254 0.2494 -179.4858 -0.1158 179.5465 -0.3358 -0.1646 179.9531 -179.8467 0.0616 0.1625 -179.9292 -0.094 179.9148 -0.0211 -179.9283 179.8627 -0.0445 -17.748 -140.7667 99.0626 174.288 51.2693 -68.9015 169.0356 -71.0439 45.0723 -22.9438 96.9767 -146.9071 -64.3448 56.3703 176.4475 63.2789 -176.0061 -55.9289 -179.557 -58.842 61.2352 56.5836 175.5723 -64.9311 -68.9628 50.0259 169.5225 174.6503 -66.3611 53.1355 66.2958 -174.2772 -55.3738 -174.0656 -54.6386 64.2648 -58.0961 61.3309 -179.7657 61.1479 -179.7547 -60.4634 -57.5909 61.5066 -179.2021 -173.1574 -54.06 65.2313 -179.2547 -60.1462 62.0484 -53.8926 65.2158 -172.5896 62.0028 -178.8887 -56.6941 -54.2492 66.5879 -173.8743 176.9694 -62.1935 57.3443 60.9451 -178.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 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. 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:25,29,33,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,24,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:48nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:.6736,.7215,-.4567;1.8185,.7369,.3435;2.2009,1.8233,1.1296;1.3536,2.935,1.0761;.2046,2.9395,.2821;-.1498,1.8359,-.4928;1.5838,3.8209,1.661;-.4254,3.8227,.2693;-1.0462,1.8569,-1.1034;.5563,-.6083,-1.1744;.5635,-.485,-2.262;-.3703,-1.1298,-.9141;2.4973,-.5463,.1998;1.7748,-1.3554,-.6874;4.0794,-2.1165,.5461;2.2608,-2.6198,-.9544;3.4437,-3.0025,-.3174;4.9991,-2.4065,1.0451;1.7512,-3.2978,-1.631;3.8724,-3.9825,-.488;3.6224,-.8886,.8158;3.5171,1.7395,2.0029;4.9212,2.328,1.3668;3.3832,1.2801,3.582;4.8119,2.368,-.1688;4.7391,1.3698,-.5474;3.9399,2.9206,-.4501;5.6809,2.8413,-.576;6.092,1.4144,1.7745;6.457,.8962,.9124;6.878,2.0074,2.1934;5.7546,.7049,2.5008;5.1701,3.7507,1.9009;5.1251,3.7433,2.97;6.1367,4.0856,1.5869;4.4215,4.4119,1.517;4.5781,.3849,3.9593;5.4158,.9985,4.2176;4.3142,-.2287,4.7952;4.8346,-.237,3.1272;3.3741,2.5301,4.4813;2.8206,2.3237,5.3734;4.3793,2.7922,4.7379;2.9162,3.3431,3.9575;2.0723,.4963,3.7792;1.2468,1.0944,3.454;2.1066,-.4063,3.2055;1.9526,.2562,4.815; 0.000000 1.396905 0.000000 2.462414 1.394494 0.000000 2.777044 2.363170 1.398826 0.000000 2.384409 2.731235 2.439162 1.396690 0.000000 1.386029 2.404367 2.856267 2.435128 1.394278 0.000000 3.862650 3.361838 2.157190 1.086232 2.140272 3.403655 0.000000 3.369333 3.816056 3.411026 2.145614 1.084930 2.145751 2.444163 0.000000 2.159878 3.399147 3.941007 3.416406 2.157795 1.084844 4.291465 2.476705 0.000000 1.515605 2.388858 3.731786 4.272674 3.851202 2.633813 5.358485 4.762512 2.941127 0.000000 2.174040 3.139473 4.417286 4.843911 4.281099 3.004143 5.913676 5.093246 3.068827 1.094609 0.000000 2.173956 3.139571 4.416915 4.843123 4.280248 3.003549 5.912666 5.092202 3.068082 1.094618 1.761960 0.000000 2.316120 1.458863 2.562786 3.767774 4.173060 3.627905 4.694956 5.256948 4.475550 2.379039 3.131074 3.131214 0.000000 2.362051 2.332922 3.686153 4.657835 4.674566 3.731753 5.687352 5.706901 4.295345 1.509985 2.168883 2.168800 1.401351 0.000000 4.545256 3.646229 4.403595 5.764474 6.375499 5.881019 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-0.000006200 -0.000004888 0.000002709 0.000000798 -0.000003419 0.000000701 0.000001009 -0.000001081 0.000004384 -0.000002281 0.000003483 -0.000006380 0.000000226 0.000001551 -0.000002379 -0.000001372 -0.000001188 -0.000001867 0.000001949 0.000003414 -0.000001446 -0.000000325 -0.000000431 -0.000005687 0.000000789 -0.000005919 -0.000002273 -0.000000965 0.000001317 -0.000000015 -0.000002709 0.000000086 0.000002826 0.000000448 0.000000390 0.000012751 0.000000886 0.000003621 -0.000000243 -0.000002396 -0.000000125 -0.000002795 0.000000503 0.000006127 -0.000004297 0.000004096 -0.000003432 0.000000454 0.000004707 0.000002931 -0.000001217 0.000003259 -0.000001260 0.000000059 0.000000195 0.000000777 -0.000000225 -0.000003559 265.0316999999999 AuxInfo=1/0/N:25,29,33,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,24,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:48nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:.7097,.8449,-.4359;1.8461,.7927,.3731;2.2708,1.8361,1.1949;1.4767,2.9865,1.1553;.3374,3.0627,.3503;-.0634,1.9954,-.4516;1.7435,3.8513,1.7546;-.2478,3.9763,.3508;-.9519,2.0728,-1.0691;.5485,-.4583,-1.1933;.5602,-.3026,-2.2767;-.3949,-.9566,-.9483;2.4826,-.504,.1869;1.7416,-1.2599,-.7298;4.0276,-2.1223,.4745;2.1962,-2.5259,-1.0413;3.3693,-2.9606,-.4191;4.9413,-2.451,.9608;1.6715,-3.1664,-1.7425;3.7737,-3.9439,-.6257;3.5988,-.8952,.7885;3.5971,1.6498,2.0478;4.9584,2.152,1.3566;3.3798,1.2322,3.5841;4.803,2.3234,-.1661;4.6006,1.3643,-.652;3.9891,3.0062,-.4231;5.7283,2.7262,-.5953;6.1883,1.2577,1.5891;5.9916,.236,1.2546;7.0374,1.646,1.0131;6.4947,1.2212,2.6337;5.2298,3.5492,1.9647;5.4548,3.4943,3.0333;6.0929,4.0056,1.4657;4.3802,4.2284,1.8303;4.6305,.7942,4.3576;5.3798,1.5881,4.4148;4.3572,.5311,5.3869;5.0968,-.0837,3.903;2.8001,2.4878,4.2841;2.6424,2.2654,5.3461;3.4729,3.3485,4.2263;1.8341,2.7791,3.8642;2.3301,.1107,3.7131;1.3874,.3773,3.2281;2.689,-.8192,3.2654;2.1197,-.0806,4.7725; Gaussian 16 GINC-IRENE6286 PENASFRA tbu_indenoPy 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 0 265.0316999999999 AuxInfo=1/0/N:25,29,33,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,24,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2/rA:48nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCCCHHHCHHHCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s22;s23;s25;s25;s25;s23;s29;s29;s29;s23;s33;s33;s33;s24;s37;s37;s37;s24;s41;s41;s41;s24;s45;s45;s45;/rC:.7097,.8449,-.4359;1.8461,.7927,.3731;2.2708,1.8361,1.1949;1.4767,2.9865,1.1553;.3375,3.0627,.3503;-.0634,1.9954,-.4516;1.7435,3.8513,1.7546;-.2478,3.9763,.3508;-.9519,2.0728,-1.0691;.5485,-.4583,-1.1933;.5602,-.3026,-2.2767;-.3949,-.9566,-.9483;2.4826,-.504,.1869;1.7416,-1.2599,-.7298;4.0276,-2.1223,.4745;2.1962,-2.5259,-1.0413;3.3693,-2.9606,-.4191;4.9413,-2.451,.9608;1.6715,-3.1664,-1.7425;3.7737,-3.9439,-.6257;3.5988,-.8952,.7885;3.5971,1.6498,2.0478;4.9584,2.152,1.3566;3.3798,1.2322,3.5841;4.803,2.3234,-.1661;4.6006,1.3643,-.652;3.9891,3.0062,-.4231;5.7283,2.7262,-.5953;6.1883,1.2577,1.5891;5.9916,.236,1.2546;7.0374,1.646,1.0131;6.4947,1.2212,2.6337;5.2298,3.5492,1.9647;5.4548,3.4943,3.0333;6.0929,4.0056,1.4657;4.3802,4.2284,1.8303;4.6305,.7942,4.3576;5.3798,1.5881,4.4148;4.3572,.5311,5.3869;5.0968,-.0837,3.903;2.8001,2.4878,4.2841;2.6424,2.2654,5.3461;3.4729,3.3485,4.2263;1.8341,2.7791,3.8642;2.3301,.1107,3.7131;1.3874,.3773,3.2281;2.689,-.8192,3.2654;2.1197,-.0806,4.7725; tbu_indenoPy Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 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 23 24 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.3959 1.3862 1.516 1.3944 1.4565 1.3985 1.5879 1.3971 1.0855 1.3938 1.085 1.0848 1.0945 1.0947 1.5102 1.4003 1.3271 1.3807 1.3909 1.086 1.3372 1.3972 1.085 1.0831 1.6072 1.6068 1.5401 1.5383 1.5478 1.5344 1.5501 1.5415 1.0941 1.093 1.0967 1.0929 1.0971 1.0892 1.0934 1.0965 1.096 1.0932 1.097 1.0931 1.0964 1.0941 1.0929 1.0932 1.0926 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 25 25 29 22 22 22 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 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 23 24 24 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 119.4483 110.1202 130.4297 124.1633 108.3583 127.4751 115.2058 118.8951 125.8784 121.6171 120.0115 118.3702 121.619 119.0442 119.3367 117.9433 121.4977 120.5584 111.7843 111.7873 102.6472 107.1859 111.7695 111.7439 109.4544 124.8966 125.6465 109.4167 132.6519 117.9309 120.2334 123.5138 116.2528 117.4668 121.8608 120.6723 119.7342 119.5344 120.7313 115.7072 116.0891 115.5387 127.3716 111.993 115.4973 105.1642 107.1481 107.8 108.9795 116.4848 105.7738 111.1753 107.9633 107.7689 107.2666 111.1122 112.1609 110.0404 107.7832 107.7117 107.8652 110.6948 109.4914 112.9171 108.0273 108.2271 107.3129 112.0105 109.5676 112.0432 107.6787 108.0904 107.2435 112.1957 109.7783 111.547 107.2097 108.2193 107.6944 109.0818 112.5444 111.8985 107.4134 107.4048 108.2753 111.879 111.1709 109.7764 107.9985 107.7929 108.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 6 6 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 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 24 24 24 3 3 3 23 23 23 22 22 22 29 29 29 33 33 33 22 22 22 25 25 25 33 33 33 22 22 22 25 25 25 29 29 29 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 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 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 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 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 0.3661 -179.0187 179.9357 0.5509 0.1452 179.8731 -179.3238 0.4041 -120.5035 119.3362 -0.5692 59.0041 -61.1562 178.9384 -0.6351 -179.0756 178.6291 0.1886 -0.2997 179.1574 -179.6582 -0.2012 0.4166 -179.1763 178.7316 -0.8614 91.8814 -98.7018 -86.3771 83.0397 0.0557 -179.9288 179.6551 -0.3294 -0.3472 179.9222 179.6373 -0.0933 0.379 -179.3504 120.3234 -59.406 -119.5566 60.714 -0.0734 179.7014 -179.5254 0.2494 -179.4858 -0.1158 179.5465 -0.3358 -0.1646 179.9531 -179.8467 0.0616 0.1625 -179.9292 -0.094 179.9148 -0.0211 -179.9283 179.8627 -0.0445 -17.748 -140.7667 99.0626 174.288 51.2693 -68.9015 169.0356 -71.0439 45.0723 -22.9438 96.9767 -146.9071 -64.3448 56.3703 176.4475 63.2789 -176.0061 -55.9289 -179.557 -58.842 61.2352 56.5836 175.5723 -64.9311 -68.9628 50.0259 169.5225 174.6503 -66.3611 53.1355 66.2958 -174.2772 -55.3738 -174.0656 -54.6386 64.2648 -58.0961 61.3309 -179.7657 61.1479 -179.7547 -60.4634 -57.5909 61.5066 -179.2021 -173.1574 -54.06 65.2313 -179.2547 -60.1462 62.0484 -53.8926 65.2158 -172.5896 62.0028 -178.8887 -56.6941 -54.2492 66.5879 -173.8743 176.9694 -62.1935 57.3443 60.9451 -178.2177 -58.6799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00234 0.00327 0.00367 0.00404 0.00501 0.00537 0.00681 0.00988 0.01165 0.01233 0.01505 0.01700 0.01782 0.01897 0.01969 0.02068 0.02106 0.02179 0.02400 0.02567 0.02717 0.02847 0.02874 0.03056 0.03110 0.03783 0.04107 0.04262 0.04461 0.04509 0.04551 0.04566 0.04591 0.04610 0.04655 0.04688 0.04701 0.04725 0.04736 0.04815 0.04895 0.05051 0.05296 0.05661 0.05937 0.07029 0.08152 0.08920 0.10840 0.11014 0.11281 0.11657 0.11720 0.11742 0.11892 0.11936 0.11981 0.12042 0.12218 0.12445 0.12511 0.13046 0.13176 0.13513 0.13868 0.14044 0.14317 0.14426 0.14597 0.14752 0.15199 0.15572 0.15778 0.16280 0.16806 0.17110 0.17470 0.17661 0.18026 0.19008 0.19298 0.19857 0.20003 0.20975 0.21518 0.22589 0.23309 0.23702 0.24892 0.26955 0.27114 0.27243 0.27767 0.28090 0.28337 0.29839 0.30978 0.31967 0.32686 0.32896 0.32916 0.33013 0.33056 0.33225 0.33345 0.33395 0.33478 0.33760 0.33781 0.33883 0.34013 0.34061 0.34184 0.34322 0.34353 0.34412 0.34477 0.34527 0.34739 0.35050 0.35395 0.35750 0.35944 0.36019 0.36085 0.36459 0.37932 0.40729 0.43391 0.44420 0.45682 0.46805 0.47722 0.48682 0.51135 0.52978 0.56749 Angle between quadratic step and forces= 74.26 degrees. 1 2 0.00031289 0.00000006 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.63783 2.61953 2.86476 2.63507 2.75237 2.64271 3.00061 2.64005 2.05121 2.63398 2.05030 2.04993 2.06838 2.06862 2.85394 2.64616 2.50778 2.60923 2.62847 2.05217 2.52701 2.64039 2.05033 2.04682 3.03723 3.03635 2.91041 2.90692 2.92484 2.89960 2.92926 2.91307 2.06755 2.06552 2.07248 2.06525 2.07315 2.05838 2.06617 2.07212 2.07113 2.06581 2.07308 2.06557 2.07192 2.06746 2.06522 2.06592 2.06477 2.07284 2.08477 1.92196 2.27643 2.16706 1.89121 2.22486 2.01072 2.07511 2.19699 2.12262 2.09460 2.06595 2.12265 2.07771 2.08282 2.05850 2.12053 2.10414 1.95100 1.95106 1.79153 1.87075 1.95075 1.95030 1.91034 2.17986 2.19295 1.90968 2.31521 2.05828 2.09847 2.15572 2.02899 2.05018 2.12687 2.10613 2.08976 2.08627 2.10716 2.01947 2.02614 2.01653 2.22305 1.95465 2.01581 1.83546 1.87009 1.88146 1.90205 2.03304 1.84610 1.94038 1.88432 1.88092 1.87216 1.93927 1.95758 1.92057 1.88117 1.87992 1.88260 1.93199 1.91099 1.97078 1.88543 1.88892 1.87296 1.95495 1.91232 1.95552 1.87935 1.88653 1.87175 1.95819 1.91599 1.94686 1.87116 1.88878 1.87962 1.90384 1.96427 1.95300 1.87472 1.87457 1.88976 1.95266 1.94030 1.91596 1.88493 1.88134 1.88642 0.00639 -3.12447 3.14047 0.00961 0.00253 3.13938 -3.12979 0.00705 -2.10318 2.08281 -0.00994 1.02982 -1.06738 3.12306 -0.01108 -3.12546 3.11767 0.00329 -0.00523 3.12689 -3.13563 -0.00351 0.00727 -3.12722 3.11945 -0.01503 1.60363 -1.72267 -1.50756 1.44932 0.00097 -3.14035 3.13557 -0.00575 -0.00606 3.14023 3.13526 -0.00163 0.00661 -3.13026 2.10004 -1.03683 -2.08666 1.05966 -0.00128 3.13638 -3.13331 0.00435 -3.13262 -0.00202 3.13368 -0.00586 -0.00287 3.14077 -3.13892 0.00108 0.00284 -3.14036 -0.00164 3.14010 -0.00037 -3.14034 3.13920 -0.00078 -0.30976 -2.45684 1.72897 3.04190 0.89482 -1.20256 2.95023 -1.23995 0.78666 -0.40044 1.69256 -2.56401 -1.12303 0.98385 3.07959 1.10442 -3.07189 -0.97614 -3.13386 -1.02699 1.06876 0.98757 3.06431 -1.13326 -1.20363 0.87312 2.95873 3.04822 -1.15822 0.92739 1.15708 -3.04171 -0.96645 -3.03802 -0.95362 1.12163 -1.01397 1.07043 -3.13750 1.06723 -3.13731 -1.05529 -1.00515 1.07349 -3.12767 -3.02217 -0.94352 1.13850 -3.12858 -1.04975 1.08295 -0.94060 1.13823 -3.01226 1.08215 -3.12220 -0.98950 -0.94683 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0.00023 0.00030 0.00026 0.00022 0.00028 0.00037 0.00037 0.00039 0.00032 0.00031 0.00033 0.00034 0.00034 0.00036 0.00008 0.00007 0.00007 0.00004 0.00003 0.00003 0.00004 0.00004 0.00003 2.63781 2.61955 2.86476 2.63513 2.75235 2.64267 3.00068 2.64007 2.05121 2.63396 2.05030 2.04993 2.06838 2.06862 2.85394 2.64615 2.50779 2.60924 2.62848 2.05217 2.52701 2.64038 2.05033 2.04682 3.03727 3.03632 2.91042 2.90688 2.92482 2.89958 2.92930 2.91307 2.06754 2.06552 2.07247 2.06523 2.07313 2.05838 2.06617 2.07212 2.07113 2.06580 2.07307 2.06556 2.07191 2.06744 2.06520 2.06591 2.06478 2.07283 2.08477 1.92197 2.27642 2.16707 1.89120 2.22486 2.01070 2.07492 2.19720 2.12264 2.09459 2.06594 2.12266 2.07769 2.08283 2.05849 2.12053 2.10416 1.95100 1.95106 1.79153 1.87075 1.95074 1.95031 1.91036 2.17984 2.19295 1.90967 2.31523 2.05828 2.09847 2.15572 2.02900 2.05018 2.12687 2.10613 2.08976 2.08626 2.10716 2.01947 2.02604 2.01659 2.22308 1.95462 2.01585 1.83543 1.87011 1.88149 1.90201 2.03303 1.84605 1.94041 1.88430 1.88095 1.87217 1.93927 1.95760 1.92056 1.88117 1.87992 1.88260 1.93199 1.91097 1.97071 1.88548 1.88897 1.87295 1.95493 1.91233 1.95553 1.87934 1.88655 1.87174 1.95811 1.91600 1.94690 1.87116 1.88879 1.87965 1.90382 1.96429 1.95297 1.87471 1.87458 1.88978 1.95266 1.94030 1.91597 1.88492 1.88134 1.88642 0.00638 -3.12448 3.14043 0.00957 0.00251 3.13935 -3.12978 0.00706 -2.10314 2.08285 -0.00990 1.02983 -1.06737 3.12307 -0.01104 -3.12538 3.11771 0.00338 -0.00520 3.12691 -3.13561 -0.00349 0.00723 -3.12725 3.11936 -0.01512 1.60346 -1.72288 -1.50769 1.44915 0.00098 -3.14032 3.13557 -0.00573 -0.00603 3.14026 3.13527 -0.00162 0.00659 -3.13025 2.10001 -1.03683 -2.08668 1.05966 -0.00128 3.13636 -3.13330 0.00433 -3.13261 -0.00202 3.13366 -0.00588 -0.00286 3.14078 -3.13890 0.00110 0.00282 -3.14036 -0.00163 3.14009 -0.00037 -3.14035 3.13920 -0.00078 -0.31000 -2.45713 1.72873 3.04169 0.89457 -1.20276 2.95037 -1.23988 0.78674 -0.40036 1.69258 -2.56399 -1.12303 0.98385 3.07960 1.10447 -3.07184 -0.97608 -3.13384 -1.02696 1.06879 0.98719 3.06399 -1.13366 -1.20402 0.87278 2.95831 3.04781 -1.15858 0.92696 1.15706 -3.04174 -0.96648 -3.03806 -0.95368 1.12158 -1.01399 1.07038 -3.13754 1.06742 -3.13716 -1.05508 -1.00487 1.07373 -3.12737 -3.02191 -0.94331 1.13878 -3.12822 -1.04938 1.08334 -0.94029 1.13854 -3.01192 1.08250 -3.12185 -0.98913 -0.94675 1.16225 -3.03461 3.08874 -1.08545 1.00088 1.06374 -3.11045 -1.02412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001158 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.655749e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 24 24 24 25 25 25 29 29 29 33 33 33 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 23 24 25 29 33 37 41 45 26 27 28 30 31 32 34 35 36 38 39 40 42 43 44 46 47 48 1.3959 1.3862 1.516 1.3944 1.4565 1.3985 1.5879 1.3971 1.0855 1.3938 1.085 1.0848 1.0945 1.0947 1.5102 1.4003 1.3271 1.3807 1.3909 1.086 1.3372 1.3972 1.085 1.0831 1.6072 1.6068 1.5401 1.5383 1.5478 1.5344 1.5501 1.5415 1.0941 1.093 1.0967 1.0929 1.0971 1.0892 1.0934 1.0965 1.096 1.0932 1.097 1.0931 1.0964 1.0941 1.0929 1.0932 1.0926 1.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 25 25 29 22 22 22 37 37 41 23 23 23 26 26 27 23 23 23 30 30 31 23 23 23 34 34 35 24 24 24 38 38 39 24 24 24 42 42 43 24 24 24 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 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 23 24 24 25 29 33 29 33 33 37 41 45 41 45 45 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 119.4483 110.1202 130.4297 124.1633 108.3583 127.4751 115.2058 118.8951 125.8784 121.6171 120.0115 118.3702 121.619 119.0442 119.3367 117.9433 121.4977 120.5584 111.7843 111.7873 102.6472 107.1859 111.7695 111.7439 109.4544 124.8966 125.6465 109.4167 132.6519 117.9309 120.2334 123.5138 116.2528 117.4668 121.8608 120.6723 119.7342 119.5344 120.7313 115.7072 116.0891 115.5387 127.3716 111.993 115.4973 105.1642 107.1481 107.8 108.9795 116.4848 105.7738 111.1753 107.9633 107.7689 107.2666 111.1122 112.1609 110.0404 107.7832 107.7117 107.8652 110.6948 109.4914 112.9171 108.0273 108.2271 107.3129 112.0105 109.5676 112.0432 107.6787 108.0904 107.2435 112.1957 109.7783 111.547 107.2097 108.2193 107.6944 109.0818 112.5444 111.8985 107.4134 107.4048 108.2753 111.879 111.1709 109.7764 107.9985 107.7929 108.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 6 6 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 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 24 24 24 3 3 3 23 23 23 22 22 22 29 29 29 33 33 33 22 22 22 25 25 25 33 33 33 22 22 22 25 25 25 29 29 29 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 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 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 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 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 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 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 24 23 24 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 25 29 33 25 29 33 37 41 45 37 41 45 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 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 0.3661 -179.0187 179.9357 0.5509 0.1452 179.8731 -179.3238 0.4041 -120.5035 119.3362 -0.5692 59.0041 -61.1562 178.9384 -0.6351 -179.0756 178.6291 0.1886 -0.2997 179.1574 -179.6582 -0.2012 0.4166 -179.1763 178.7316 -0.8614 91.8814 -98.7018 -86.3771 83.0397 0.0557 -179.9288 179.6551 -0.3294 -0.3472 179.9222 179.6373 -0.0933 0.379 -179.3504 120.3234 -59.406 -119.5566 60.714 -0.0734 179.7014 -179.5254 0.2494 -179.4858 -0.1158 179.5465 -0.3358 -0.1646 179.9531 -179.8467 0.0616 0.1625 -179.9292 -0.094 179.9148 -0.0211 -179.9283 179.8627 -0.0445 -17.748 -140.7667 99.0626 174.288 51.2693 -68.9015 169.0356 -71.0439 45.0723 -22.9438 96.9767 -146.9071 -64.3448 56.3703 176.4475 63.2789 -176.0061 -55.9289 -179.557 -58.842 61.2352 56.5836 175.5723 -64.9311 -68.9628 50.0259 169.5225 174.6503 -66.3611 53.1355 66.2958 -174.2772 -55.3738 -174.0656 -54.6386 64.2648 -58.0961 61.3309 -179.7657 61.1479 -179.7547 -60.4634 -57.5909 61.5066 -179.2021 -173.1574 -54.06 65.2313 -179.2547 -60.1462 62.0484 -53.8926 65.2158 -172.5896 62.0028 -178.8887 -56.6941 -54.2492 66.5879 -173.8743 176.9694 -62.1935 57.3443 60.9451 -178.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.395878 0.000000 2.465552 1.394422 0.000000 2.776071 2.358187 1.398462 0.000000 2.382253 2.725662 2.440470 1.397052 0.000000 1.386195 2.402627 2.860933 2.436460 1.393842 0.000000 3.860738 3.357679 2.156941 1.085451 2.138007 3.402447 0.000000 3.367665 3.810492 3.411206 2.144917 1.084970 2.145184 2.439573 0.000000 2.160912 3.398102 3.945592 3.417745 2.158006 1.084774 4.289726 2.476960 0.000000 1.515965 2.387984 3.732877 4.271361 3.850294 2.635393 5.356416 4.762794 2.945003 0.000000 2.174334 3.142373 4.421791 4.841166 4.275007 3.000102 5.908166 5.085809 3.063793 1.094539 0.000000 2.174470 3.135009 4.415737 4.845257 4.286928 3.011829 5.915652 5.103263 3.082600 1.094667 1.761919 0.000000 2.313119 1.456491 2.556780 3.759464 4.165303 3.624462 4.687524 5.249284 4.473585 2.376485 3.131336 3.126211 0.000000 2.362524 2.332534 3.683752 4.653621 4.671532 3.732619 5.683051 5.704674 4.298460 1.510241 2.169093 2.168874 1.400288 0.000000 4.543342 3.642391 4.390270 5.750752 6.365324 5.877912 6.522283 7.449005 6.691584 4.201777 4.785786 4.789738 2.255845 2.724006 0.000000 3.733469 3.624440 4.902394 5.977449 6.051786 5.088799 6.977905 7.084483 5.573083 2.648206 3.024222 3.030635 2.382970 1.380747 2.411381 0.000000 4.642822 4.127392 5.178817 6.436554 6.787072 6.028808 7.332838 7.861094 6.665599 3.849388 4.290331 4.297050 2.681108 2.374527 1.390928 1.397234 0.000000 5.542574 4.521893 5.056217 6.450416 7.208948 6.841949 7.111600 8.283035 7.701608 5.282780 5.855877 5.861094 3.230324 3.809878 1.085962 3.398496 2.152936 0.000000 4.327050 4.492346 5.832054 6.803981 6.705338 5.596511 7.841151 7.686633 5.897892 2.982733 3.118016 3.127907 3.386552 2.159911 3.399485 1.084986 2.162439 4.302469 0.000000 5.688363 5.210512 6.243567 7.515296 7.864700 7.073163 8.399611 8.936235 7.663488 4.782668 5.129537 5.138592 3.763028 3.368156 2.143165 2.161517 1.083130 2.471665 2.504209 0.000000 3.588094 2.468606 3.064146 4.439163 5.147236 4.827599 5.187031 6.222541 5.741876 3.663771 4.356635 4.355457 1.327060 2.426485 1.337239 2.823979 2.403507 2.062091 3.908832 3.365285 0.000000 3.892786 2.570113 1.587857 2.660785 3.937460 4.445905 2.892860 4.803744 5.530631 4.923747 5.633495 5.630840 3.056833 4.429989 4.109675 5.379767 5.233871 4.450237 6.424208 6.202299 2.839535 0.000000 4.793008 3.535748 2.710926 3.586013 4.816165 5.339740 3.658096 5.607519 6.389199 5.723911 6.210494 6.605596 3.814768 5.132494 4.462559 5.938257 5.640703 4.620011 6.978093 6.518699 3.384810 1.607234 0.000000 4.841441 3.585535 2.702376 3.549458 4.802552 5.359569 3.589508 5.580672 6.412715 5.804980 6.682401 6.291413 3.919243 5.244435 4.619696 6.076049 5.796962 4.783845 7.116067 6.683505 3.519780 1.606766 2.880955 0.000000 4.360444 3.372939 2.915724 3.640060 4.555663 4.885778 3.922201 5.339423 5.830638 5.185906 5.417735 6.195805 3.674644 4.746602 4.558083 5.574711 5.480939 4.907532 6.513782 6.367902 3.566646 2.609442 1.540125 4.156899 0.000000 3.931310 2.994079 3.010206 3.956873 4.697177 4.710762 4.487741 5.597770 5.612973 4.475932 4.662918 5.516213 2.946169 3.881527 3.708582 4.589788 4.502789 4.156120 5.504143 5.372266 2.860760 2.894381 2.186993 4.410437 1.094100 0.000000 3.927524 3.182087 2.634305 2.967174 3.733063 4.176746 3.240261 4.414883 5.069642 4.943014 5.112823 5.932845 3.868217 4.831670 5.206634 5.848152 5.998938 5.709896 6.724056 6.956412 4.103863 2.845915 2.199246 4.424512 1.093028 1.766989 0.000000 5.361994 4.443838 3.993923 4.605320 5.483503 5.839422 4.760941 6.178329 6.728741 6.109748 6.221747 7.154094 4.645517 5.639274 5.248361 6.345054 6.159258 5.463004 7.245453 6.950692 4.423204 3.561879 2.175405 5.021467 1.096710 1.769158 1.770022 0.000000 5.855370 4.533133 3.979463 5.037443 6.246963 6.617542 5.148758 7.095535 7.662364 6.518698 7.003866 7.394543 4.336121 5.611501 4.163583 6.096857 5.456561 3.962851 7.146576 6.147560 3.461400 2.660458 1.538274 3.444971 2.476957 2.748558 3.455818 2.672038 0.000000 5.579179 4.274641 4.050699 5.287707 6.385742 6.532233 5.600595 7.330541 7.548889 6.008511 6.500847 6.860223 3.741814 4.923306 3.166667 5.225431 4.460581 2.899928 6.262813 5.091835 2.687472 2.891618 2.179194 3.638691 2.790782 2.615941 3.807754 3.113318 1.092883 0.000000 6.540699 5.299736 4.773799 5.721758 6.880072 7.258696 5.782555 7.677401 8.267155 7.169526 7.521577 8.115371 5.104067 6.287131 4.852763 6.712904 6.060338 4.602376 7.716579 6.677188 4.281604 3.592481 2.167027 4.489850 2.615706 2.964799 3.633879 2.338292 1.097062 1.772012 0.000000 6.559751 5.186894 4.504393 5.521116 6.820352 7.288862 5.501291 7.633057 8.359904 7.268049 7.851930 8.064760 5.006069 6.329444 4.682737 6.784116 6.047798 4.323974 7.852763 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Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 1.39D+02 5.80D+00. AX will form 47 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D+01 4.60D-01. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D-01 1.04D-01. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-03 6.22D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.66D-05 5.28D-04. 144 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.98D-07 3.42D-05. 142 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 1.23D-09 1.94D-06. 51 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 7.03D-12 1.79D-07. 3 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 4.12D-14 1.52D-08. 1 vectors produced by pass 9 Test12= 4.57D-14 1.00D-09 XBig12= 2.73D-16 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 1061 with 147 vectors. Isotropic polarizability for W= 0.000000 288.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.358774 -0.350838 -0.349382 -0.317497 -0.298081 0.011387 0.033649 0.037879 0.043497 0.046803 1.595264 1.367526 1.633130 1.212518 1.251994 1.386353 1.208581 0.130072 0.158895 0.134788 8.533993279668D+02 PT178311.200S 2023-02-28T21:08:23.000 -10.30391 -10.29978 -10.29955 -10.29077 -10.28892 -10.28800 -10.28722 -10.27513 -10.26900 -10.26859 -10.26788 -10.26611 -10.25838 -10.25593 -10.25463 -10.25422 -6.84399 -1.06413 -0.98260 -0.93247 -0.90388 -0.90306 -0.88809 -0.86048 -0.82905 -0.80296 -0.77811 -0.77274 -0.76886 -0.76216 -0.74934 -0.71058 -0.69267 -0.67979 -0.65678 -0.62746 -0.61847 -0.59426 -0.58295 -0.56585 -0.55354 -0.53823 -0.53467 -0.53194 -0.52514 -0.52001 -0.51189 -0.51056 -0.50356 -0.49952 -0.49113 -0.48880 -0.48609 -0.46996 -0.46146 -0.45722 -0.45240 -0.45016 -0.44340 -0.43750 -0.43440 -0.43202 -0.42818 -0.41137 -0.40156 -0.39552 -0.39113 -0.37916 -0.36318 -0.35877 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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|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 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|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 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|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10444 0.88469 0.21940 0.22142 0.19326 0.75891 0.50608 0.51109 0.47112 0.41382 0.26084 0.23725 0.31092 -0.19137 -0.03837 0.10139 0.03303 0.01105 0.01060 0.01454 0.02054 0.01634 1.10435 0.88459 0.21657 0.22333 0.20491 0.75482 0.50670 0.51680 0.48752 0.40399 0.24477 0.15659 0.26452 -0.06889 -0.01600 -0.13648 -0.17159 0.01299 0.01285 0.01298 0.01903 0.01718 1.10446 0.88445 0.21957 0.22074 0.19419 0.75252 0.51345 0.50954 0.46829 0.50920 0.23090 0.22097 0.29213 -0.36250 -0.25619 -0.11744 -0.22943 0.00930 0.00775 0.01230 0.01447 0.01257 1.10442 0.88466 0.21495 0.22373 0.19807 0.75078 0.49747 0.50988 0.47309 0.45665 0.23349 0.25308 0.32966 -0.24939 0.19417 0.01411 0.07672 0.00699 0.00915 0.01313 0.01644 0.01393 1.10444 0.88467 0.21420 0.22412 0.19710 0.75551 0.49667 0.51119 0.47135 0.45739 0.24964 0.25122 0.27496 0.12073 0.07332 0.05114 0.02960 0.01251 0.00903 0.00920 0.01185 0.01614 1.10438 0.88468 0.21355 0.22826 0.19889 0.75038 0.49578 0.52077 0.47743 0.47774 0.28526 0.16968 0.29682 0.01271 0.01680 -0.08500 0.04249 0.00720 0.00993 0.01166 0.01611 0.01341 0.27398 0.48843 0.04076 -0.04050 0.00537 0.01078 0.00845 0.27259 0.49421 0.02889 -0.05583 0.00765 0.01158 0.00510 0.27179 0.49642 0.03598 -0.04540 0.01175 0.00457 0.00854 1.10429 0.88497 0.21467 0.20607 0.21914 0.74181 0.52184 0.51172 0.52743 0.36510 0.26781 0.19925 0.31888 0.32255 0.02268 0.00840 0.05571 0.01496 0.00651 0.01055 0.01180 0.01408 0.26808 0.47692 0.00087 -0.00416 0.00474 0.00485 0.01333 0.26797 0.47711 -0.00067 -0.00523 0.01127 0.00641 0.00524 1.10447 0.88452 0.21362 0.22514 0.19683 0.76713 0.48705 0.52523 0.46996 0.38897 0.09825 0.23241 0.24849 0.18150 0.07460 0.07857 -0.05833 0.01656 0.01949 0.01523 0.02410 0.02882 1.10439 0.88469 0.20859 0.23159 0.19847 0.75657 0.49743 0.52032 0.48014 0.42873 0.28601 0.21316 0.30922 -0.16396 -0.08247 -0.07375 -0.05456 0.01122 0.00904 0.01440 0.01593 0.02046 1.10451 0.88459 0.21550 0.21765 0.19739 0.76056 0.50072 0.49079 0.46981 0.47352 0.27446 0.14802 0.27442 -0.32799 0.02914 -0.07872 0.04149 0.01131 0.00958 0.02012 0.02170 0.02241 1.10445 0.88462 0.21484 0.22754 0.19318 0.75783 0.50098 0.51689 0.46521 0.47915 0.21244 0.21925 0.29531 0.24090 0.04718 0.08314 0.07210 0.00699 0.00960 0.01311 0.01474 0.01603 1.10438 0.88469 0.21698 0.22395 0.20009 0.75085 0.50339 0.51111 0.47960 0.46452 0.22608 0.27860 0.28024 0.20502 0.05502 0.09229 0.00157 0.00987 0.00987 0.00843 0.01299 0.01384 0.27390 0.49271 0.03185 -0.05658 0.01195 0.00418 0.00677 0.27128 0.49443 0.02278 -0.04925 0.00700 0.00827 0.00931 0.27139 0.49173 0.01858 -0.04964 0.00614 0.01304 0.00557 1.09559 0.89548 0.25268 0.26285 0.25555 0.88302 0.57231 0.58981 0.57480 0.77392 0.33730 0.34589 0.45118 -0.21742 -0.12021 -0.08241 -0.10674 0.00533 0.00708 0.00645 0.01096 0.00589 1.13306 0.85333 0.20573 0.04244 0.19312 0.66682 0.42936 0.11039 0.39915 0.42693 0.03642 0.00369 0.02219 0.18571 0.47517 0.18084 0.39405 0.02717 0.03498 0.01325 0.01623 0.01549 1.10441 0.88508 0.21824 0.20001 0.20408 0.72279 0.52401 0.49600 0.49867 0.51276 0.32375 0.28743 0.29576 -0.34331 0.05207 -0.07262 -0.01166 0.01767 0.01139 0.01340 0.01299 0.01237 1.10441 0.88507 0.20221 0.19756 0.22258 0.72181 0.49303 0.49167 0.53378 0.52311 0.30636 0.26698 0.33715 -0.21163 -0.14106 -0.01757 0.15335 0.01325 0.01329 0.01035 0.01350 0.01757 1.10431 0.88485 0.21746 0.21684 0.20778 0.73514 0.51004 0.51056 0.49791 0.48987 0.34724 0.36189 0.25062 0.11033 0.02891 0.02060 0.00875 0.01023 0.00993 0.01065 0.00632 0.00983 0.27253 0.47389 0.06516 -0.01098 0.00516 0.01120 0.00590 0.27284 0.47738 0.05544 -0.02808 0.00980 0.00778 0.00488 0.27255 0.47968 0.06876 -0.01157 0.01024 0.00591 0.00555 1.10430 0.88486 0.20729 0.21643 0.21926 0.73449 0.49663 0.51203 0.51319 0.48468 0.29028 0.31126 0.33894 0.16848 0.03339 -0.01437 -0.01436 0.01054 0.01022 0.00475 0.01250 0.00843 0.27228 0.46913 0.06995 0.02260 0.00518 0.01177 0.00560 0.27221 0.48144 0.07229 -0.00479 0.00912 0.00564 0.00711 0.27442 0.47791 0.07300 0.01966 0.00539 0.00495 0.01295 1.10433 0.88487 0.21458 0.20844 0.21721 0.73399 0.50653 0.49829 0.51165 0.50390 0.35912 0.27551 0.33624 0.08535 0.03605 -0.00930 0.00327 0.01424 0.00512 0.00607 0.00567 0.01578 0.27319 0.47473 0.05580 -0.02066 0.00517 0.00461 0.01258 0.27091 0.47748 0.05644 -0.00650 0.00970 0.00579 0.00642 0.27207 0.47969 0.05201 -0.01987 0.00954 0.00757 0.00488 1.10431 0.88487 0.21419 0.21570 0.21269 0.73471 0.50715 0.50774 0.50438 0.48265 0.27581 0.33384 0.33520 0.08139 -0.03743 0.00024 0.01414 0.01369 0.00742 0.00608 0.00511 0.01474 0.27354 0.48190 0.06407 -0.00729 0.00858 0.00908 0.00497 0.27235 0.47986 0.06991 -0.00296 0.00499 0.00531 0.01148 0.27296 0.47499 0.05953 -0.01771 0.00604 0.00963 0.00627 1.10432 0.88487 0.21667 0.21220 0.21204 0.73360 0.51002 0.50482 0.50289 0.50455 0.33690 0.28152 0.35044 0.11731 -0.00077 -0.00255 0.01621 0.01461 0.00565 0.00554 0.00777 0.01285 0.27110 0.47704 0.05866 -0.00485 0.00502 0.00485 0.01205 0.27280 0.47718 0.05633 0.01255 0.00794 0.00955 0.00490 0.27271 0.47204 0.05964 -0.01340 0.01119 0.00510 0.00629 1.10431 0.88487 0.21281 0.21320 0.21609 0.73391 0.50503 0.50551 0.50858 0.49933 0.30875 0.29915 0.35550 0.06918 0.02940 -0.00477 0.02067 0.01098 0.00825 0.00750 0.01084 0.00912 0.27271 0.47399 0.05665 -0.05820 0.01046 0.00520 0.00684 0.27249 0.47047 0.05900 0.00206 0.00561 0.01018 0.00674 0.27218 0.47929 0.06591 -0.01754 0.00493 0.00487 0.01189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 C C C C C C H H H C H H C C C C C H H H N B C C C H H H C H H H C H H H C H H H C H H H C H H H -0.070985 0.348482 0.788768 -0.225169 -0.425972 -0.148937 0.212744 0.235813 0.216356 -0.550224 0.235370 0.237896 -0.222591 0.184379 0.239015 -0.575467 -0.533381 0.235223 0.236177 0.243194 0.200681 -0.865523 0.034700 -0.136784 -0.550064 0.177137 0.199970 0.168879 -0.533231 0.143482 0.156976 0.131712 -0.516891 0.194570 0.179748 0.194099 -0.418600 0.165154 0.159068 0.188295 -0.531475 0.176129 0.158753 0.186440 -0.508198 0.232350 0.173458 0.178473 -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 25 29 33 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 -0.070985 0.348482 0.788768 -0.012425 -0.190159 0.067419 -0.076958 -0.222591 0.184379 0.474238 -0.339290 -0.290187 0.200681 -0.865523 0.034700 -0.136784 -0.004078 -0.101060 0.051526 0.093918 -0.010153 0.076083 -0.00000 287.297 -28.059 320.803 40.399 34.806 258.649 278.413 -25.992 303.534 35.324 26.743 250.451 -11.5394 -7.2798 -2.3195 0.0002 0.0005 0.0006 46.9136 53.4969 59.2123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.8978 53.3724 59.2017 74.2992 86.0281 100.5565 148.8362 163.8104 169.9253 195.9134 228.5664 239.3405 244.5873 249.9194 255.3198 266.3045 278.0010 283.2678 298.3339 312.0061 322.7129 327.6350 366.0720 386.4377 396.8933 399.6504 412.0680 435.9670 440.9871 471.5759 479.1020 532.3969 560.7432 566.5838 567.6343 592.4420 647.2541 661.4500 700.1995 748.3939 767.4467 787.3462 799.3065 807.7681 809.5211 833.0929 856.8314 870.6303 924.0162 944.1181 951.1225 954.4367 956.7580 960.4602 962.0668 967.3006 978.6246 988.4352 999.7572 1010.1863 1013.4794 1026.4280 1028.5689 1048.6795 1052.6465 1066.6345 1078.4620 1104.8452 1138.8424 1173.4713 1193.7249 1200.6720 1203.8286 1209.2034 1209.6534 1219.3313 1233.3356 1251.8180 1265.2480 1287.1256 1296.6025 1305.2228 1325.6179 1336.8068 1385.1124 1392.1338 1393.5612 1396.5089 1402.2384 1422.2805 1431.6945 1449.1246 1450.2722 1475.3108 1479.3083 1482.0216 1487.4250 1488.5701 1493.3897 1494.7234 1502.6056 1503.3823 1509.5799 1516.4546 1520.5127 1523.6237 1529.1674 1532.4227 1646.5965 1658.0675 1668.8754 1675.6819 3017.7697 3020.6529 3022.5268 3023.6369 3027.2259 3029.7628 3059.5347 3083.0128 3090.7074 3094.6946 3095.5436 3098.4499 3098.6584 3107.4199 3112.3920 3119.9817 3121.7265 3124.5417 3127.5622 3156.0345 3176.0966 3179.4466 3188.2912 3192.8266 3203.2762 3218.7049 3.9470 2.7851 3.6789 3.7763 3.4764 4.0550 4.6271 2.2372 2.8642 1.8214 1.7475 1.8621 2.6427 2.4691 2.3599 1.3883 1.8535 1.2358 1.6943 1.4516 1.8458 3.0468 1.1892 2.1406 2.1990 2.2138 1.9765 3.7255 5.5614 2.6505 2.7466 4.2966 4.7313 3.2032 2.9710 3.5794 6.5873 6.7672 6.3977 4.4244 5.7900 1.5571 1.7582 4.2595 1.5969 4.5699 3.1535 4.2199 1.4951 2.1660 1.8170 1.6400 1.5992 1.4546 1.4126 1.2221 1.6783 1.5625 2.9120 1.3304 1.4077 1.4858 1.3758 5.6277 1.5062 1.6111 2.2482 2.0466 1.5669 1.1416 1.3412 2.2728 1.5132 2.3200 2.3999 2.6843 2.7555 2.8689 2.0842 4.3566 2.7743 3.1782 2.1911 3.6224 2.8058 1.2085 1.2310 1.2111 1.2379 1.2133 1.2140 1.2267 2.2258 2.6058 1.0475 1.0490 1.0466 1.0479 1.0512 1.0473 1.0497 1.0508 1.0748 1.1691 2.0496 1.0765 1.9437 1.3716 7.0507 6.7156 7.3232 8.2114 1.0367 1.0408 1.0414 1.0400 1.0416 1.0440 1.0608 1.1009 1.0953 1.0964 1.0970 1.0945 1.1023 1.0906 1.0995 1.1020 1.1026 1.1012 1.1019 1.0983 1.0865 1.0897 1.0911 1.0916 1.0972 1.0968 0.0051 0.0047 0.0076 0.0123 0.0152 0.0242 0.0604 0.0354 0.0487 0.0412 0.0538 0.0628 0.0931 0.0909 0.0906 0.0580 0.0844 0.0584 0.0889 0.0833 0.1133 0.1927 0.0939 0.1883 0.2041 0.2083 0.1977 0.4172 0.6372 0.3473 0.3715 0.7175 0.8765 0.6059 0.5640 0.7402 1.6260 1.7444 1.8481 1.4600 2.0092 0.5687 0.6618 1.6375 0.6166 1.8687 1.3641 1.8846 0.7521 1.1375 0.9684 0.8802 0.8625 0.7906 0.7703 0.6737 0.9470 0.8994 1.7149 0.7999 0.8519 0.9223 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