Gaussian 16 GINC-IRENE4558 PENASFRA me_xanthene ES64L-G16RevC.02 24-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 269.0203999999999 0 1 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;/rC:-1.8591,1.2964,.8772;-.469,1.136,.9555;.3791,2.2005,.6255;-.1633,3.425,.2162;-1.5532,3.5844,.1369;-2.4061,2.5213,.4683;-.0555,.1998,1.2677;1.4404,2.0783,.686;.4838,4.239,-.0362;-2.1452,4.9236,-.3139;-3.8357,2.6624,.4005;-1.1739,5.6192,-1.2857;-1.5931,6.5512,-1.6027;-.2416,5.797,-.7917;-1.0123,4.9925,-2.1378;-2.3758,5.8279,.9112;-1.4428,6.0056,1.4039;-2.7943,6.7598,.5929;-3.0505,5.3465,1.5879;-3.4794,4.6592,-1.019;-4.2596,3.5555,-.644;-3.9159,5.519,-2.0358;-5.4785,3.3161,-1.2948;-5.134,5.2769,-2.6829;-3.3184,6.3606,-2.3179;-5.9151,4.1749,-2.3126;-5.4676,5.933,-3.4595;-6.8456,3.9887,-2.807;-2.8552,.0403,1.2676;-6.301,2.1608,-.908;-3.4989,-.0618,2.7835;-4.5668,-.0401,2.7197;-3.1875,-.9769,3.2423;-3.1599,.7654,3.3714;-3.2077,-1.1137,.1422;-2.7367,-2.0346,.4161;-4.2673,-1.255,.096;-2.8476,-.7999,-.8153;-7.5391,2.6321,-.2709;-8.2172,2.9791,-1.0223;-7.9896,1.8275,.2719;-7.3118,3.4327,.4016;-6.6343,1.3741,-2.1042;-6.9994,.4128,-1.8086;-7.3875,1.8838,-2.6679;-5.7585,1.2531,-2.707; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_xanthene.log nprocshared=128 mem=30GB chk=me_xanthene.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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=300,8=10,18=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=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_xanthene 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4015 1.4024 1.65 1.4005 1.07 1.4004 1.07 1.4013 1.07 1.4026 1.532 1.4382 1.54 1.54 1.532 1.4382 1.07 1.07 1.07 1.07 1.07 1.07 1.4026 1.4013 1.4024 1.4004 1.07 1.4015 1.47 1.4005 1.07 1.07 1.65 1.65 1.47 1.47 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 120.2082 119.8959 119.8959 120.0316 119.9842 119.9842 119.9318 120.0341 120.0341 120.0086 119.9957 119.9957 120.2351 119.9571 119.8078 119.5846 119.1563 121.2589 109.6795 109.6992 108.7282 109.3418 109.6795 109.6992 112.8386 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 119.8078 119.9571 120.2351 121.2589 119.1563 119.5846 120.0086 119.9957 119.9957 120.2082 119.8959 119.8959 119.9318 120.0341 120.0341 120.0316 119.9842 119.9842 120.0 120.0 120.0 109.4712 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 23 23 23 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 39 43 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 46 0.0234 -179.9836 -179.9656 0.0274 0.0616 -179.7804 -179.9493 0.2086 96.0628 -83.9372 -83.9263 96.0737 -0.0502 179.9538 179.9568 -0.0392 -0.0083 -179.9973 179.9877 -0.0013 0.094 -179.8731 -179.917 0.1159 -0.1203 179.7183 179.8468 -0.3146 29.973 -90.1373 149.8999 -149.9943 89.8955 -30.0673 -147.6649 32.4958 179.6723 -60.3277 59.6723 -60.0 60.0 180.0 60.3277 -179.6723 -59.6723 60.3157 -179.6843 -59.6843 -60.0 60.0 180.0 179.6843 -60.3157 59.6843 30.0673 -149.8999 149.9943 -29.973 -89.8955 90.1373 -32.4958 147.6649 0.3146 -179.8468 -179.7183 0.1203 179.8731 -0.1159 -0.094 179.917 179.7804 -0.2086 -0.0616 179.9493 0.0083 -179.9877 179.9973 0.0013 -0.0234 179.9836 179.9656 -0.0274 112.2918 -127.7082 -67.6972 52.3028 0.0502 -179.9568 -179.9538 0.0392 119.8429 -120.1571 -0.1571 -60.1571 59.8429 179.8429 110.3058 -129.6942 -9.6942 -69.6942 50.3058 170.3058 77.2494 -162.7505 -42.7506 -42.7505 77.2495 -162.7505 165.0115 -74.9885 45.0115 -74.9885 45.0115 165.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00121 0.00235 0.00237 0.00270 0.00663 0.00752 0.00828 0.01197 0.01336 0.01450 0.01567 0.01628 0.01774 0.01824 0.01865 0.01955 0.02064 0.02070 0.02077 0.02081 0.02087 0.02088 0.02095 0.02126 0.02143 0.02384 0.02703 0.03840 0.05054 0.05191 0.05306 0.05338 0.05482 0.05564 0.05589 0.05769 0.06045 0.06595 0.07028 0.07203 0.07544 0.07578 0.08496 0.12534 0.13157 0.14302 0.14526 0.15087 0.15402 0.15832 0.15935 0.15966 0.15992 0.15998 0.16000 0.16001 0.16002 0.16002 0.16006 0.16008 0.16017 0.16042 0.16071 0.16102 0.16131 0.16195 0.16246 0.16399 0.17877 0.19907 0.20475 0.20749 0.21123 0.21381 0.21996 0.22115 0.22488 0.23079 0.23230 0.23589 0.23994 0.24637 0.25057 0.25601 0.28387 0.28551 0.29022 0.29678 0.32171 0.32943 0.34670 0.35516 0.36111 0.36845 0.36865 0.37055 0.37095 0.37152 0.37209 0.37221 0.37227 0.37229 0.37230 0.37230 0.37230 0.37230 0.37231 0.37232 0.37235 0.37246 0.37259 0.37276 0.37294 0.37330 0.37433 0.37779 0.38131 0.38501 0.39739 0.40075 0.42480 0.43589 0.43928 0.44466 0.45022 0.45404 0.45427 0.45442 0.46475 0.49894 0.64330 -1.58769758e-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 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 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 2.64595 2.64235 2.97926 2.62357 2.05137 2.62483 2.04853 2.63217 2.04670 2.63404 2.88265 2.59613 2.89159 2.92453 2.88360 2.59515 2.06297 2.06315 2.06533 2.06690 2.06681 2.06443 2.62556 2.63716 2.66003 2.61728 2.04499 2.63792 2.65684 2.62702 2.04873 2.04534 2.97262 2.96486 2.75376 2.73697 2.08174 2.06786 2.06550 2.08266 2.06900 2.06212 2.08194 2.06557 2.05460 2.06450 2.08419 2.06252 2.03183 2.08042 2.16972 2.12226 2.08064 2.07990 2.09074 2.09958 2.09268 2.11101 2.07792 2.09402 2.05018 2.16733 2.06335 2.15814 2.03759 2.08654 1.95717 1.88546 1.87808 1.89654 1.95801 1.88606 2.04937 1.93095 1.93075 1.94956 1.85743 1.89609 1.89623 1.92157 1.92124 1.94126 1.89890 1.88990 1.89002 2.05269 2.16494 2.06486 2.10057 2.03964 2.14286 2.09846 2.09973 2.08500 2.04284 2.09296 2.14604 2.10521 2.09250 2.08540 2.11129 2.08990 2.08196 2.07408 2.12541 2.08205 2.03383 2.03949 1.95532 1.83592 1.97861 2.01609 1.84868 1.85495 1.91555 1.83521 1.97264 2.00898 1.85104 1.87056 1.91388 1.94790 1.90195 1.93122 1.89293 1.90272 1.88570 1.89204 1.97856 1.92500 1.88098 1.88707 1.89767 -0.04613 3.12532 3.04465 -0.06708 -0.00927 -3.10464 -3.09715 0.09066 0.83614 -2.24315 -2.36056 0.84334 0.05502 -3.10716 -3.11643 0.00458 -0.00747 3.11093 -3.12856 -0.01016 -0.04473 3.02210 3.12027 -0.09609 0.05388 -3.13516 -3.01753 0.07661 0.42214 -1.66733 2.58345 -2.79474 1.39898 -0.63343 -2.63827 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-0.00014 -0.00004 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 2.64596 2.64234 2.97925 2.62356 2.05137 2.62484 2.04853 2.63216 2.04670 2.63405 2.88265 2.59612 2.89159 2.92453 2.88360 2.59515 2.06297 2.06315 2.06533 2.06690 2.06681 2.06443 2.62556 2.63716 2.66002 2.61729 2.04499 2.63793 2.65684 2.62701 2.04873 2.04534 2.97260 2.96486 2.75376 2.73697 2.08175 2.06786 2.06550 2.08266 2.06900 2.06213 2.08194 2.06557 2.05460 2.06450 2.08419 2.06252 2.03184 2.08038 2.16974 2.12226 2.08064 2.07991 2.09074 2.09959 2.09267 2.11101 2.07791 2.09402 2.05018 2.16733 2.06334 2.15814 2.03759 2.08654 1.95717 1.88545 1.87809 1.89654 1.95801 1.88606 2.04937 1.93095 1.93075 1.94956 1.85743 1.89609 1.89623 1.92157 1.92124 1.94126 1.89890 1.88990 1.89002 2.05269 2.16494 2.06485 2.10056 2.03964 2.14286 2.09846 2.09973 2.08499 2.04285 2.09297 2.14603 2.10521 2.09249 2.08540 2.11129 2.08990 2.08197 2.07410 2.12538 2.08205 2.03383 2.03948 1.95532 1.83585 1.97862 2.01611 1.84868 1.85495 1.91557 1.83517 1.97266 2.00898 1.85105 1.87054 1.91390 1.94791 1.90194 1.93122 1.89292 1.90272 1.88570 1.89205 1.97856 1.92500 1.88098 1.88707 1.89767 -0.04615 3.12530 3.04462 -0.06712 -0.00926 -3.10462 -3.09713 0.09069 0.83611 -2.24313 -2.36059 0.84334 0.05503 -3.10715 -3.11641 0.00459 -0.00747 3.11092 -3.12855 -0.01017 -0.04474 3.02207 3.12027 -0.09610 0.05388 -3.13516 -3.01751 0.07663 0.42214 -1.66732 2.58346 -2.79475 1.39897 -0.63343 -2.63828 0.54754 -3.11090 -1.05701 1.05766 -1.02793 1.02596 3.14063 1.05633 3.11021 -1.05830 1.08511 -3.10472 -1.00984 -1.04218 1.05117 -3.13713 3.11232 -1.07751 1.01737 0.64297 -2.53967 2.80378 -0.37886 -1.38903 1.71152 -0.53743 2.58795 -0.09970 3.05909 3.08052 -0.04387 -3.07795 0.06203 0.02233 -3.12087 -3.09482 -0.00718 0.03013 3.11777 0.01134 3.13956 -3.12865 -0.00043 0.00505 3.13808 -3.08081 0.05222 1.08486 -2.81981 -2.11400 0.26452 -0.02541 3.12471 3.12950 -0.00357 1.69015 -2.58116 -0.34902 -1.51221 0.49967 2.73181 1.48615 -2.78571 -0.56791 -1.59282 0.41850 2.63631 1.32432 -2.86880 -0.79782 -1.08952 1.00055 3.07153 2.91731 -1.27820 0.85433 -0.95457 1.13311 -3.01755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000475 0.000075 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.540538e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4002 1.3983 1.5766 1.3883 1.0855 1.389 1.084 1.3929 1.0831 1.3939 1.5254 1.3738 1.5302 1.5476 1.5259 1.3733 1.0917 1.0918 1.0929 1.0938 1.0937 1.0924 1.3894 1.3955 1.4076 1.385 1.0822 1.3959 1.4059 1.3902 1.0841 1.0823 1.573 1.5689 1.4572 1.4483 1.1016 1.0943 1.093 1.1021 1.0949 1.0912 1.1017 1.0931 1.0872 1.0925 1.1029 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.4152 119.1992 124.3155 121.5968 119.2122 119.1693 119.7906 120.2974 119.9015 120.952 119.0561 119.9786 117.4666 124.1787 118.2212 123.6525 116.7454 119.5498 112.1375 108.0287 107.6061 108.6636 112.1855 108.0635 117.4201 110.635 110.6238 111.7017 106.4231 108.6379 108.6462 110.0977 110.0789 111.2261 108.7987 108.2832 108.29 117.6104 124.0418 118.3076 120.3537 116.8626 122.7769 120.2329 120.3056 119.4614 117.0463 119.9178 122.9591 120.6198 119.8912 119.4846 120.9681 119.7424 119.2877 118.8357 121.7768 119.2925 116.5299 116.8541 112.0313 105.1905 113.366 115.5132 105.9213 106.2806 109.7528 105.15 113.024 115.1058 106.0569 107.1752 109.6573 111.6067 108.9735 110.651 108.4568 109.0177 108.0427 108.4062 113.363 110.2944 107.7722 108.121 108.7286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 23 23 23 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 39 43 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 -2.6432 179.0678 174.4454 -3.8436 -0.5311 -177.8826 -177.4539 5.1946 47.907 -128.5228 -135.2502 48.32 3.1522 -178.0272 -178.558 0.2625 -0.4281 178.243 -179.2533 -0.5822 -2.563 173.1535 178.7781 -5.5053 3.0872 -179.6316 -172.8916 4.3896 24.1867 -95.5309 148.0208 -160.1267 80.1557 -36.2926 -151.1617 31.3725 -178.2432 -60.5641 60.5978 -58.8972 58.7819 179.9437 60.5217 178.2008 -60.6374 62.1723 -177.8877 -57.8597 -59.7128 60.2271 -179.7448 178.3228 -61.7372 58.2908 36.84 -145.5107 160.6449 -21.7058 -79.5854 98.0638 -30.7923 148.2782 -5.7133 175.2729 176.4991 -2.5147 -176.354 3.5536 1.28 -178.8124 -177.3183 -0.4101 1.7277 178.6359 0.6497 179.8842 -179.2587 -0.0242 0.2884 179.7977 -176.5176 2.9916 62.1589 -161.5622 -121.1232 15.1557 -1.4558 179.0328 179.3067 -0.2048 96.8346 -147.8916 -20.003 -86.6454 28.6285 156.517 85.1645 -159.5952 -32.5269 -91.2494 23.9909 151.0592 75.8858 -164.3621 -45.7035 -62.4175 57.3347 175.9932 167.152 -73.2329 48.9521 -54.6903 64.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 5 No pseudopotential on this center. 30 7 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 46 46 46 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 0 269.0203999999999 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6D+1 6D-1 6D+2 6D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 30 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 31 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 H 1S 2S 3S 4S 5PX 5PY 5PZ 39 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 40 H 1S 2S 3S 4S 5PX 5PY 5PZ 41 H 1S 2S 3S 4S 5PX 5PY 5PZ 42 H 1S 2S 3S 4S 5PX 5PY 5PZ 43 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 44 H 1S 2S 3S 4S 5PX 5PY 5PZ 45 H 1S 2S 3S 4S 5PX 5PY 5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88471 0.23478 0.22343 0.17993 0.75015 0.54127 0.52208 0.44867 0.45985 0.20476 0.20307 0.32437 -0.21539 -0.04607 -0.17158 -0.13473 0.00682 0.00938 0.00921 0.01324 0.01459 1.10445 0.88468 0.23627 0.21981 0.17897 0.75660 0.53010 0.50428 0.44329 0.45767 0.17173 0.27884 0.34926 -0.13172 -0.03007 0.16105 0.02212 0.00456 0.01262 0.00734 0.01792 0.01841 1.10437 0.88471 0.23056 0.22620 0.18463 0.75194 0.51898 0.51471 0.45769 0.44254 0.24673 0.19482 0.33455 0.34772 0.07846 0.16504 0.05315 0.00681 0.00702 0.00963 0.02001 0.01495 1.10441 0.88467 0.23274 0.22543 0.18059 0.75547 0.52355 0.51202 0.44863 0.46574 0.20215 0.25115 0.32495 -0.14578 0.08408 0.18441 0.05119 0.00698 0.01075 0.00667 0.01454 0.02005 1.10438 0.88473 0.23660 0.21795 0.18372 0.75270 0.52889 0.50731 0.46016 0.38543 0.19008 0.17845 0.34461 -0.29273 -0.07201 -0.12153 0.09412 0.00589 0.01297 0.00893 0.01696 0.02291 1.10459 0.88455 0.18550 0.24290 0.19026 0.76199 0.45452 0.54055 0.47201 0.44494 0.00449 0.21640 0.31092 0.06109 0.08060 0.02271 -0.13003 0.01169 0.02295 0.01210 0.03662 0.03526 0.27345 0.48917 0.04656 -0.04001 0.00516 0.01180 0.00766 0.27242 0.49534 0.02794 -0.05991 0.01383 0.00472 0.00617 0.27322 0.49179 0.05295 -0.01506 0.00904 0.01033 0.00616 1.10445 0.88498 0.20734 0.20536 0.20684 0.72647 0.50789 0.50731 0.51116 0.52894 0.28361 0.25376 0.28758 -0.33524 0.09441 0.16971 0.00644 0.01321 0.01938 0.01867 0.01589 0.01674 1.08448 0.90860 0.29805 0.35608 0.32055 0.98723 0.65134 0.74356 0.68669 0.86097 0.42659 0.56752 0.49509 -0.07829 -0.09270 -0.07323 -0.08429 0.00365 0.00249 0.00315 0.00420 0.00208 1.10426 0.88494 0.21384 0.21565 0.21714 0.73281 0.50630 0.51051 0.51154 0.49366 0.29609 0.32248 0.32369 0.11847 -0.06620 0.04023 -0.03536 0.00533 0.01314 0.00929 0.00746 0.00944 0.27243 0.47901 0.06059 -0.00282 0.00606 0.01097 0.00572 0.27250 0.47956 0.06123 -0.00238 0.00936 0.00559 0.00782 0.27133 0.47421 0.02955 0.00284 0.00559 0.00647 0.00967 1.10432 0.88483 0.21819 0.21401 0.20965 0.73794 0.51430 0.50524 0.49978 0.47673 0.33333 0.31222 0.27129 0.32205 0.03514 0.04947 0.04625 0.00545 0.01419 0.00934 0.00582 0.00989 0.27157 0.48023 0.04590 -0.00039 0.00912 0.00503 0.00779 0.27153 0.47986 0.04456 -0.00440 0.00629 0.01050 0.00515 0.27195 0.47648 0.04031 -0.00060 0.00874 0.00695 0.00659 1.10440 0.88473 0.20877 0.21095 0.21734 0.75310 0.49651 0.49420 0.50487 0.37932 0.24725 0.22877 0.23188 0.01195 -0.15102 -0.35513 0.10263 0.01456 0.01616 0.01219 0.01291 0.01314 1.10451 0.88463 0.22654 0.21249 0.18635 0.75611 0.52129 0.50152 0.46045 0.43956 0.21169 0.19965 0.11055 0.00285 0.02598 -0.11460 0.10353 0.02711 0.02017 0.02515 0.02231 0.01871 1.10436 0.88470 0.21916 0.20819 0.21523 0.74985 0.50452 0.48884 0.49897 0.46763 0.24160 0.30444 0.24003 -0.36155 0.07763 0.03267 0.05714 0.01426 0.01262 0.01027 0.00839 0.01281 1.10445 0.88475 0.21219 0.19618 0.22173 0.75671 0.50098 0.47804 0.51408 0.37739 0.16069 0.13686 0.27716 -0.04647 0.06212 0.15400 -0.09941 0.01548 0.01704 0.01629 0.02880 0.01866 1.10439 0.88471 0.21909 0.20881 0.21216 0.75318 0.50423 0.49075 0.49378 0.43322 0.21928 0.26773 0.29068 0.30093 0.07157 0.00068 0.07006 0.01042 0.01178 0.01182 0.01365 0.01233 0.27324 0.49253 0.05815 -0.01011 0.00866 0.01124 0.00593 1.10435 0.88469 0.21546 0.21087 0.21729 0.74870 0.49936 0.49299 0.50290 0.46446 0.28725 0.26177 0.26137 0.15939 0.13000 -0.12792 0.07941 0.01109 0.01209 0.01163 0.01158 0.00967 0.27257 0.49588 0.02669 -0.06425 0.00534 0.00774 0.01162 0.27297 0.48827 0.04844 -0.01292 0.01220 0.00569 0.00782 1.13284 0.85390 0.12095 0.13904 0.19160 0.66461 0.26421 0.30215 0.40034 0.35837 0.04075 0.03584 0.06493 0.04217 0.00760 0.02126 0.03299 0.02941 0.02578 0.02804 0.01626 0.01939 1.09531 0.89604 0.27855 0.28367 0.23236 0.83724 0.62933 0.63649 0.55464 0.69894 0.45604 0.47014 0.30980 -0.41428 -0.13482 -0.01735 -0.10093 0.00750 0.00953 0.00649 0.00617 0.00519 1.10421 0.88492 0.20968 0.21357 0.22762 0.72509 0.49783 0.50614 0.53771 0.51025 0.37088 0.35913 0.36367 0.19798 -0.00894 0.01400 -0.03058 0.00463 0.00896 0.00382 0.00872 0.00463 0.26196 0.48555 0.04119 -0.00124 0.00911 0.00678 0.00905 0.26836 0.48076 0.05853 0.02525 0.00529 0.01255 0.00613 0.26954 0.47930 0.07278 0.00640 0.01076 0.00518 0.00827 1.10420 0.88489 0.21390 0.21561 0.22304 0.72457 0.50914 0.51081 0.52479 0.50980 0.34372 0.38278 0.38405 0.18527 0.01945 -0.01141 -0.01619 0.00328 0.00742 0.00813 0.00161 0.01028 0.26226 0.48450 0.04769 -0.00492 0.00769 0.00877 0.00839 0.26909 0.48284 0.06300 0.02938 0.00988 0.00729 0.00668 0.26713 0.45276 0.04101 -0.11232 0.00656 0.01066 0.00926 1.10437 0.88488 0.21928 0.22472 0.19219 0.73796 0.51915 0.52887 0.47196 0.50010 0.35316 0.35091 0.18583 0.06197 0.00227 0.04722 -0.03689 0.01777 0.01683 0.01084 0.00686 0.01328 0.27185 0.48388 0.05912 -0.01484 0.00977 0.00772 0.00312 0.27348 0.48195 0.05595 -0.00120 0.00537 0.01178 0.00406 0.27310 0.46316 0.05188 0.00537 0.01007 0.00596 0.00726 1.10436 0.88491 0.20783 0.21759 0.21152 0.73774 0.50146 0.51619 0.50514 0.49008 0.27261 0.32984 0.26822 0.10005 0.00228 0.00572 -0.02509 0.01248 0.01643 0.01002 0.01238 0.01538 0.27306 0.48150 0.04812 0.00152 0.00520 0.01133 0.00488 0.27198 0.48153 0.07129 0.00295 0.00972 0.00706 0.00409 0.27307 0.47684 0.04360 0.00788 0.00566 0.00475 0.01113 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H 0.433076 -0.198170 -0.795221 -0.344385 0.349456 0.033391 0.206214 0.239494 0.171565 -0.234911 -0.073821 -0.434732 0.168039 0.166323 0.200349 -0.779413 0.180746 0.186516 0.189586 0.360524 0.053447 0.008265 0.012270 -0.585251 0.160351 -0.448410 0.244417 0.177530 0.207575 0.253946 -0.713928 0.187612 0.143128 0.147767 -0.739130 0.185633 0.131831 0.324943 -0.413518 0.179382 0.168612 0.183206 -0.397161 0.174391 0.151383 0.177083 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.356098 -0.329881 -0.324765 -0.301708 -0.273987 0.025806 0.037794 0.045154 0.045926 0.052857 1.345353 1.200993 1.195325 1.507121 1.605626 1.093165 0.161681 0.140116 0.143923 0.157117 8.893123091710D+02 -0.4592 0.6709 -0.2662 0.8555 -118.1789 -124.0754 -132.4186 1.9312 4.5690 -3.6906 6.7121 0.8156 -7.5276 1.9312 4.5690 -3.6906 1220.3003 -1096.0047 109.2137 463.7109 -384.0051 8.1452 428.0669 -376.8429 16.0495 15.6709 -11691.1596 -9597.9220 -2185.5054 3651.2514 -791.0102 3774.9291 862.1989 -977.5824 958.2607 -3914.5943 -2293.8595 -1951.8795 251.0495 -279.8158 1132.6317 0 -893.2624535 8.96E-9 2.529E-6 4.9902533,0.6063678,-5.5966211,1.4357699,3.3969536,-2.7438362 C01 [X(C19H24B1N1O1)] -0.180671 0.263964 -0.1047171 -0.000006644 0.000008389 -0.000007353 0.000004713 0.000000062 0.000002827 -0.000001118 -0.000001693 0.000001006 -0.000003095 0.000002878 -0.000002476 0.000004402 0.000003335 -0.000001298 0.000000865 -0.000004196 0.000002307 0.000000502 0.000002269 0.000001797 0.000000922 0.000003112 -0.000000755 0.000000025 0.000001507 -0.000001187 -0.000002203 -0.000000337 -0.000001649 -0.000000747 0.000000329 0.000001233 -0.000001196 0.000000189 -0.000002068 -0.000000935 0.000000056 -0.000002575 -0.000000676 0.000001087 -0.000002296 -0.000001138 -0.000000277 -0.000001844 -0.000000241 0.000000631 -0.000002270 -0.000000697 0.000001640 -0.000002162 -0.000001204 0.000000665 -0.000002503 -0.000000546 0.000000848 -0.000001571 0.000001152 0.000000033 -0.000001456 -0.000003360 -0.000001770 -0.000002032 0.000000162 -0.000001507 0.000000807 0.000001747 -0.000004126 0.000001545 -0.000003803 -0.000004811 -0.000001732 -0.000002117 -0.000001434 -0.000002844 -0.000000266 0.000000118 -0.000001669 -0.000001099 -0.000002385 -0.000001397 -0.000001465 -0.000003429 0.000000046 0.000002100 0.000000793 0.000007667 -0.000000909 0.000001196 0.000001831 0.000005704 -0.000006750 -0.000001741 -0.000001141 0.000006029 -0.000000027 0.000001838 0.000003843 0.000003395 0.000001582 0.000003318 0.000002766 -0.000003381 0.000005901 0.000003260 0.000004166 -0.000000970 0.000002607 0.000002070 -0.000001856 0.000003081 0.000001459 -0.000000135 0.000000526 0.000001833 -0.000001691 -0.000000415 -0.000000317 -0.000000529 0.000001110 0.000000293 -0.000000474 0.000001583 0.000001142 -0.000000235 0.000001213 0.000001602 -0.000002154 0.000000901 0.000000758 -0.000002526 0.000001765 -0.000000556 -0.000002434 0.000000926 -0.000000187 -0.000002510 0.000001119 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;/rC:-2.0982,1.4254,1.0256;-.7406,1.2921,1.341;.1843,2.2706,1.0024;-.2435,3.4434,.3933;-1.5907,3.6517,.107;-2.4784,2.6191,.4046;-.3982,.3898,1.8379;1.2353,2.1314,1.2285;.4843,4.2109,.1604;-2.1616,4.9644,-.4202;-3.8158,2.776,.1327;-1.1067,5.8016,-1.1465;-1.5332,6.7475,-1.4859;-.2871,6.0569,-.4719;-.6963,5.2734,-2.0108;-2.6923,5.7748,.7867;-1.8721,6.0116,1.4704;-3.1445,6.7091,.4419;-3.4478,5.2119,1.3397;-3.3466,4.6241,-1.3195;-4.1548,3.5583,-.9438;-3.6913,5.345,-2.4635;-5.3293,3.211,-1.6377;-4.8281,5.0123,-3.1813;-3.0739,6.1691,-2.7964;-5.6468,3.968,-2.7668;-5.0918,5.5772,-4.0682;-6.5384,3.7365,-3.3351;-3.0771,.2245,1.3176;-6.0875,2.1024,-1.2221;-3.023,-.4731,2.7264;-3.8282,-.0025,3.3127;-3.2615,-1.5405,2.6916;-2.1011,-.3189,3.293;-4.0405,-.3425,.2168;-3.4362,-1.0713,-.3473;-4.8825,-.905,.6331;-4.4091,.3935,-.4996;-6.6553,2.1678,.1183;-7.5315,2.8346,.1556;-6.9701,1.1655,.4202;-5.9136,2.5172,.8323;-7.0222,1.5521,-2.1819;-7.3614,.5806,-1.8151;-7.9132,2.1836,-2.3361;-6.5305,1.3988,-3.1442; Gaussian 16 GINC-IRENE4558 PENASFRA me_xanthene 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 0 269.0203999999999 AuxInfo=1/0/N:12,16,31,35,39,43,3,24,4,22,2,26,5,20,1,23,6,21,10,29,30,11/E:(1,2)(3,4)(5,6)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:46nC3C3C3C3C3C3HHHCOCHHHCHHHC3C3C3C3C3HC3HHBNCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s4;s5;s6;s10;s12;s12;s12;s10;s16;s16;s16;s10;s11s20;s20;s21;s22;s22;s23s24;s24;s26;s1;s23;s29;s31;s31;s31;s29;s35;s35;s35;s30;s39;s39;s39;s30;s43;s43;s43;/rC:-2.0982,1.4254,1.0256;-.7406,1.2921,1.341;.1843,2.2706,1.0024;-.2435,3.4434,.3933;-1.5907,3.6517,.107;-2.4784,2.6191,.4046;-.3982,.3898,1.8379;1.2353,2.1314,1.2285;.4843,4.2109,.1604;-2.1616,4.9644,-.4202;-3.8158,2.776,.1327;-1.1067,5.8016,-1.1465;-1.5332,6.7475,-1.4859;-.2871,6.0569,-.4719;-.6963,5.2734,-2.0108;-2.6923,5.7748,.7867;-1.8721,6.0116,1.4704;-3.1445,6.7091,.4419;-3.4478,5.2119,1.3397;-3.3466,4.6241,-1.3195;-4.1548,3.5583,-.9438;-3.6913,5.345,-2.4635;-5.3293,3.211,-1.6377;-4.8281,5.0123,-3.1813;-3.0739,6.1691,-2.7964;-5.6468,3.968,-2.7668;-5.0918,5.5772,-4.0682;-6.5384,3.7365,-3.3351;-3.0771,.2245,1.3176;-6.0874,2.1024,-1.2221;-3.023,-.4731,2.7264;-3.8282,-.0025,3.3127;-3.2615,-1.5405,2.6916;-2.1011,-.3189,3.293;-4.0405,-.3425,.2168;-3.4362,-1.0713,-.3473;-4.8825,-.905,.6331;-4.4091,.3935,-.4996;-6.6553,2.1678,.1183;-7.5315,2.8346,.1556;-6.9701,1.1655,.4202;-5.9136,2.5172,.8323;-7.0222,1.5521,-2.1819;-7.3614,.5806,-1.8151;-7.9132,2.1835,-2.3361;-6.5305,1.3988,-3.1442; me_xanthene 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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4002 1.3983 1.5766 1.3883 1.0855 1.389 1.084 1.3929 1.0831 1.3939 1.5254 1.3738 1.5302 1.5476 1.5259 1.3733 1.0917 1.0918 1.0929 1.0938 1.0937 1.0924 1.3894 1.3955 1.4076 1.385 1.0822 1.3959 1.4059 1.3902 1.0841 1.0823 1.573 1.5689 1.4572 1.4483 1.1016 1.0943 1.093 1.1021 1.0949 1.0912 1.1017 1.0931 1.0872 1.0925 1.1029 1.0914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.4152 119.1992 124.3155 121.5968 119.2122 119.1693 119.7906 120.2974 119.9015 120.952 119.0561 119.9786 117.4666 124.1787 118.2212 123.6525 116.7454 119.5498 112.1375 108.0287 107.6061 108.6636 112.1855 108.0635 117.4201 110.635 110.6238 111.7017 106.4231 108.6379 108.6462 110.0977 110.0789 111.2261 108.7987 108.2832 108.29 117.6104 124.0418 118.3076 120.3537 116.8626 122.7769 120.2329 120.3056 119.4614 117.0463 119.9178 122.9591 120.6198 119.8912 119.4846 120.9681 119.7424 119.2877 118.8357 121.7768 119.2925 116.5299 116.8541 112.0313 105.1905 113.366 115.5132 105.9213 106.2806 109.7528 105.15 113.024 115.1058 106.0569 107.1752 109.6573 111.6067 108.9735 110.651 108.4568 109.0177 108.0427 108.4062 113.363 110.2944 107.7722 108.121 108.7286 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 23 23 23 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 39 43 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 46 -2.6432 179.0678 174.4454 -3.8436 -0.5311 -177.8826 -177.4539 5.1946 47.907 -128.5228 -135.2502 48.32 3.1522 -178.0272 -178.558 0.2625 -0.4281 178.243 -179.2533 -0.5822 -2.563 173.1535 178.7781 -5.5053 3.0872 -179.6316 -172.8916 4.3896 24.1867 -95.5309 148.0208 -160.1267 80.1557 -36.2926 -151.1617 31.3725 -178.2432 -60.5641 60.5978 -58.8972 58.7819 179.9437 60.5217 178.2008 -60.6374 62.1723 -177.8877 -57.8597 -59.7128 60.2271 -179.7448 178.3228 -61.7372 58.2908 36.84 -145.5107 160.6449 -21.7058 -79.5854 98.0638 -30.7923 148.2782 -5.7133 175.2729 176.4991 -2.5147 -176.354 3.5536 1.28 -178.8124 -177.3183 -0.4101 1.7277 178.6359 0.6497 179.8842 -179.2587 -0.0242 0.2884 179.7977 -176.5176 2.9916 62.1589 -161.5622 -121.1232 15.1557 -1.4558 179.0328 179.3067 -0.2048 96.8346 -147.8916 -20.003 -86.6454 28.6285 156.517 85.1645 -159.5952 -32.5269 -91.2494 23.9909 151.0592 75.8858 -164.3621 -45.7035 -62.4175 57.3347 175.9932 167.152 -73.2329 48.9521 -54.6903 64.9247 -172.8903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00107 0.00229 0.00337 0.00432 0.00477 0.00535 0.00748 0.01049 0.01218 0.01262 0.01377 0.01484 0.01616 0.01646 0.01790 0.01833 0.01969 0.02079 0.02158 0.02274 0.02360 0.02485 0.02573 0.02667 0.02866 0.02889 0.02963 0.03231 0.03809 0.04311 0.04510 0.04566 0.04589 0.04736 0.04962 0.05257 0.05295 0.05377 0.06122 0.06209 0.06276 0.06290 0.07529 0.09638 0.10330 0.10694 0.10725 0.11077 0.11222 0.11427 0.11559 0.11799 0.11980 0.12193 0.12300 0.12542 0.12663 0.12731 0.13283 0.13340 0.13977 0.14674 0.14997 0.15039 0.15804 0.16056 0.16492 0.16699 0.17074 0.17615 0.17816 0.18022 0.18781 0.19033 0.19283 0.19399 0.19848 0.20043 0.21088 0.21723 0.23002 0.23911 0.25180 0.25537 0.26127 0.27591 0.27858 0.28040 0.29133 0.30155 0.31118 0.31319 0.32523 0.32684 0.32732 0.33464 0.33748 0.33770 0.33824 0.33886 0.33959 0.34058 0.34142 0.34210 0.34298 0.34342 0.34485 0.34735 0.34839 0.35612 0.35656 0.35992 0.36171 0.36214 0.36411 0.36908 0.37108 0.37239 0.38056 0.38373 0.40393 0.41588 0.44232 0.46636 0.47038 0.47666 0.48398 0.49391 0.51088 0.52379 0.58122 Angle between quadratic step and forces= 78.39 degrees. 1 2 0.00014273 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.64595 2.64235 2.97926 2.62357 2.05137 2.62483 2.04853 2.63217 2.04670 2.63404 2.88265 2.59613 2.89159 2.92453 2.88360 2.59515 2.06297 2.06315 2.06533 2.06690 2.06681 2.06443 2.62556 2.63716 2.66003 2.61728 2.04499 2.63792 2.65684 2.62702 2.04873 2.04534 2.97262 2.96486 2.75376 2.73697 2.08174 2.06786 2.06550 2.08266 2.06900 2.06212 2.08194 2.06557 2.05460 2.06450 2.08419 2.06252 2.03183 2.08042 2.16972 2.12226 2.08064 2.07990 2.09074 2.09958 2.09268 2.11101 2.07792 2.09402 2.05018 2.16733 2.06335 2.15814 2.03759 2.08654 1.95717 1.88546 1.87808 1.89654 1.95801 1.88606 2.04937 1.93095 1.93075 1.94956 1.85743 1.89609 1.89623 1.92157 1.92124 1.94126 1.89890 1.88990 1.89002 2.05269 2.16494 2.06486 2.10057 2.03964 2.14286 2.09846 2.09973 2.08500 2.04284 2.09296 2.14604 2.10521 2.09250 2.08540 2.11129 2.08990 2.08196 2.07408 2.12541 2.08205 2.03383 2.03949 1.95532 1.83592 1.97861 2.01609 1.84868 1.85495 1.91555 1.83521 1.97264 2.00898 1.85104 1.87056 1.91388 1.94790 1.90195 1.93122 1.89293 1.90272 1.88570 1.89204 1.97856 1.92500 1.88098 1.88707 1.89767 -0.04613 3.12532 3.04465 -0.06708 -0.00927 -3.10464 -3.09715 0.09066 0.83614 -2.24315 -2.36056 0.84334 0.05502 -3.10716 -3.11643 0.00458 -0.00747 3.11093 -3.12856 -0.01016 -0.04473 3.02210 3.12027 -0.09609 0.05388 -3.13516 -3.01753 0.07661 0.42214 -1.66733 2.58345 -2.79474 1.39898 -0.63343 -2.63827 0.54755 -3.11093 -1.05704 1.05763 -1.02795 1.02594 3.14061 1.05630 3.11019 -1.05832 1.08511 -3.10473 -1.00984 -1.04219 1.05116 -3.13714 3.11232 -1.07752 1.01737 0.64298 -2.53964 2.80378 -0.37884 -1.38903 1.71154 -0.53743 2.58794 -0.09972 3.05909 3.08049 -0.04389 -3.07796 0.06202 0.02234 -3.12087 -3.09479 -0.00716 0.03015 3.11778 0.01134 3.13957 -3.12865 -0.00042 0.00503 3.13806 -3.08081 0.05221 1.08488 -2.81979 -2.11400 0.26452 -0.02541 3.12471 3.12949 -0.00357 1.69008 -2.58119 -0.34912 -1.51225 0.49966 2.73174 1.48640 -2.78546 -0.56770 -1.59260 0.41872 2.63648 1.32446 -2.86866 -0.79768 -1.08939 1.00068 3.07166 2.91735 -1.27816 0.85437 -0.95453 1.13315 -3.01750 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00006 0.00002 0.00001 -0.00000 0.00002 -0.00012 0.00003 0.00004 0.00000 0.00001 0.00003 -0.00007 0.00005 -0.00001 0.00002 -0.00005 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00007 -0.00007 0.00003 0.00003 0.00007 0.00008 0.00003 0.00006 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00012 0.00006 0.00017 0.00009 0.00003 0.00014 -0.00052 -0.00051 -0.00042 -0.00049 -0.00048 -0.00039 -0.00012 -0.00012 -0.00012 -0.00014 -0.00015 -0.00015 -0.00006 -0.00006 -0.00006 -0.00003 -0.00002 -0.00003 2.64597 2.64233 2.97926 2.62356 2.05137 2.62484 2.04853 2.63216 2.04670 2.63405 2.88265 2.59613 2.89159 2.92453 2.88360 2.59515 2.06297 2.06315 2.06533 2.06690 2.06681 2.06443 2.62556 2.63716 2.66002 2.61729 2.04499 2.63793 2.65683 2.62701 2.04873 2.04534 2.97260 2.96486 2.75376 2.73697 2.08176 2.06786 2.06550 2.08267 2.06900 2.06213 2.08194 2.06557 2.05460 2.06450 2.08419 2.06252 2.03184 2.08037 2.16975 2.12225 2.08064 2.07991 2.09074 2.09960 2.09266 2.11101 2.07791 2.09402 2.05017 2.16734 2.06334 2.15815 2.03759 2.08654 1.95716 1.88545 1.87809 1.89654 1.95801 1.88606 2.04937 1.93095 1.93075 1.94956 1.85743 1.89609 1.89623 1.92157 1.92124 1.94126 1.89890 1.88990 1.89002 2.05269 2.16494 2.06485 2.10056 2.03964 2.14287 2.09846 2.09974 2.08499 2.04284 2.09297 2.14603 2.10521 2.09249 2.08541 2.11129 2.08990 2.08197 2.07411 2.12535 2.08207 2.03384 2.03949 1.95533 1.83580 1.97864 2.01613 1.84868 1.85495 1.91557 1.83515 1.97269 2.00897 1.85106 1.87051 1.91392 1.94791 1.90194 1.93122 1.89292 1.90272 1.88570 1.89205 1.97856 1.92500 1.88098 1.88706 1.89767 -0.04616 3.12529 3.04458 -0.06715 -0.00924 -3.10461 -3.09708 0.09074 0.83617 -2.24308 -2.36057 0.84336 0.05503 -3.10715 -3.11641 0.00459 -0.00746 3.11092 -3.12855 -0.01016 -0.04474 3.02208 3.12027 -0.09609 0.05387 -3.13517 -3.01753 0.07661 0.42215 -1.66731 2.58347 -2.79474 1.39899 -0.63342 -2.63827 0.54756 -3.11091 -1.05702 1.05765 -1.02794 1.02595 3.14062 1.05631 3.11020 -1.05831 1.08511 -3.10473 -1.00984 -1.04218 1.05117 -3.13713 3.11232 -1.07751 1.01737 0.64297 -2.53966 2.80378 -0.37886 -1.38903 1.71152 -0.53743 2.58794 -0.09971 3.05909 3.08052 -0.04387 -3.07794 0.06203 0.02234 -3.12087 -3.09482 -0.00718 0.03013 3.11777 0.01133 3.13956 -3.12866 -0.00043 0.00505 3.13808 -3.08081 0.05222 1.08485 -2.81979 -2.11402 0.26454 -0.02541 3.12471 3.12949 -0.00357 1.69020 -2.58113 -0.34895 -1.51216 0.49969 2.73187 1.48588 -2.78598 -0.56812 -1.59310 0.41824 2.63609 1.32434 -2.86878 -0.79780 -1.08953 1.00053 3.07151 2.91729 -1.27821 0.85431 -0.95456 1.13313 -3.01753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000920 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.377503e-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 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 12 12 12 16 16 16 20 20 21 22 22 23 23 24 24 26 29 29 30 30 31 31 31 35 35 35 39 39 39 43 43 43 2 6 29 3 7 4 8 5 9 6 10 11 12 16 20 21 13 14 15 17 18 19 21 22 23 24 25 26 30 26 27 28 31 35 39 43 32 33 34 36 37 38 40 41 42 44 45 46 1.4002 1.3983 1.5766 1.3883 1.0855 1.389 1.084 1.3929 1.0831 1.3939 1.5254 1.3738 1.5302 1.5476 1.5259 1.3733 1.0917 1.0918 1.0929 1.0938 1.0937 1.0924 1.3894 1.3955 1.4076 1.385 1.0822 1.3959 1.4059 1.3902 1.0841 1.0823 1.573 1.5689 1.4572 1.4483 1.1016 1.0943 1.093 1.1021 1.0949 1.0912 1.1017 1.0931 1.0872 1.0925 1.1029 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 12 12 16 6 10 10 10 13 13 14 10 10 10 17 17 18 10 10 21 11 11 20 20 20 24 21 21 26 22 22 26 23 23 24 1 1 31 23 23 39 29 29 29 32 32 33 29 29 29 36 36 37 30 30 30 40 40 41 30 30 30 44 44 45 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 12 12 12 12 12 12 16 16 16 16 16 16 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 26 26 26 29 29 29 30 30 30 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 43 6 29 29 3 7 7 4 8 8 5 9 9 6 10 10 5 11 11 12 16 20 16 20 20 21 13 14 15 14 15 15 17 18 19 18 19 19 21 22 22 20 23 23 24 25 25 26 30 30 26 27 27 24 28 28 31 35 35 39 43 43 32 33 34 33 34 34 36 37 38 37 38 38 40 41 42 41 42 42 44 45 46 45 46 46 116.4152 119.1992 124.3155 121.5968 119.2122 119.1693 119.7906 120.2974 119.9015 120.952 119.0561 119.9786 117.4666 124.1787 118.2212 123.6525 116.7454 119.5498 112.1375 108.0287 107.6061 108.6636 112.1855 108.0635 117.4201 110.635 110.6238 111.7017 106.4231 108.6379 108.6462 110.0977 110.0789 111.2261 108.7987 108.2832 108.29 117.6104 124.0418 118.3076 120.3537 116.8626 122.7769 120.2329 120.3056 119.4614 117.0463 119.9178 122.9591 120.6198 119.8912 119.4846 120.9681 119.7424 119.2877 118.8357 121.7768 119.2925 116.5299 116.8541 112.0313 105.1905 113.366 115.5132 105.9213 106.2806 109.7528 105.15 113.024 115.1058 106.0569 107.1752 109.6573 111.6067 108.9735 110.651 108.4568 109.0177 108.0427 108.4062 113.363 110.2944 107.7722 108.121 108.7286 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 29 29 2 2 29 29 2 2 6 6 1 1 7 7 2 2 8 8 3 3 9 9 4 4 10 10 4 4 4 6 6 6 1 5 5 5 5 16 16 16 20 20 20 5 5 5 12 12 12 20 20 20 5 5 12 12 16 16 6 6 10 10 22 22 10 10 21 21 11 11 20 20 20 20 25 25 21 21 30 30 21 21 26 26 22 22 27 27 1 1 1 35 35 35 1 1 1 31 31 31 23 23 23 43 43 43 23 23 23 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 2 2 2 2 6 6 6 6 29 29 29 29 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 30 30 30 30 26 26 26 26 31 31 31 31 31 31 35 35 35 35 35 35 39 39 39 39 39 39 43 43 43 43 43 3 7 3 7 5 11 5 11 31 35 31 35 4 8 4 8 5 9 5 9 6 10 6 10 1 11 1 11 12 16 20 12 16 20 21 21 13 14 15 13 14 15 13 14 15 17 18 19 17 18 19 17 18 19 21 22 21 22 21 22 20 23 11 23 11 23 24 25 24 25 26 30 26 30 26 27 26 27 24 28 24 28 39 43 39 43 23 28 23 28 32 33 34 32 33 34 36 37 38 36 37 38 40 41 42 40 41 42 44 45 46 44 45 -2.6432 179.0678 174.4454 -3.8436 -0.5311 -177.8826 -177.4539 5.1946 47.907 -128.5228 -135.2502 48.32 3.1522 -178.0272 -178.558 0.2625 -0.4281 178.243 -179.2533 -0.5822 -2.563 173.1535 178.7781 -5.5053 3.0872 -179.6316 -172.8916 4.3896 24.1867 -95.5309 148.0208 -160.1267 80.1557 -36.2926 -151.1617 31.3725 -178.2432 -60.5641 60.5978 -58.8972 58.7819 179.9437 60.5217 178.2008 -60.6374 62.1723 -177.8877 -57.8597 -59.7128 60.2271 -179.7448 178.3228 -61.7372 58.2908 36.84 -145.5107 160.6449 -21.7058 -79.5854 98.0638 -30.7923 148.2782 -5.7133 175.2729 176.4991 -2.5147 -176.354 3.5536 1.28 -178.8124 -177.3183 -0.4101 1.7277 178.6359 0.6497 179.8842 -179.2587 -0.0242 0.2884 179.7977 -176.5176 2.9916 62.1589 -161.5622 -121.1232 15.1557 -1.4558 179.0328 179.3067 -0.2048 96.8346 -147.8916 -20.003 -86.6454 28.6285 156.517 85.1645 -159.5952 -32.5269 -91.2494 23.9909 151.0592 75.8858 -164.3621 -45.7035 -62.4175 57.3347 175.9932 167.152 -73.2329 48.9521 -54.6903 64.9247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.400179 0.000000 2.434121 1.388332 0.000000 2.812840 2.402698 1.388999 0.000000 2.461334 2.795189 2.420656 1.392885 0.000000 1.398272 2.378579 2.751089 2.382014 1.393876 0.000000 2.149998 1.085537 2.138910 3.381589 3.880507 3.369191 0.000000 3.413527 2.149676 1.084036 2.146088 3.399284 3.835093 2.464329 0.000000 3.895780 3.378349 2.136261 1.083069 2.149600 3.372023 4.265409 2.455441 0.000000 3.823451 4.313519 3.844904 2.579602 1.525433 2.506145 5.397733 4.720483 2.811684 0.000000 2.360401 3.622011 4.124642 3.643445 2.391455 1.373812 4.503546 5.208661 4.533277 2.798412 0.000000 4.985257 5.163066 4.330406 2.945766 2.535253 3.796798 6.220677 4.959453 2.601842 1.530163 4.257965 0.000000 5.912067 6.195241 5.402214 4.013991 3.482055 4.638034 7.263399 6.028338 3.635204 2.170377 4.858397 1.091678 0.000000 5.193663 5.118164 4.090467 2.753407 2.796308 4.169944 6.120803 4.540805 2.098259 2.170305 4.856145 1.091771 1.748619 0.000000 5.098251 5.204485 4.344098 3.055103 2.813286 4.006843 6.225019 4.908765 2.690077 2.184645 4.534639 1.092925 1.774501 1.774669 0.000000 4.396357 4.920499 4.538830 3.403987 2.486617 3.185979 5.947013 5.375514 3.595695 1.547594 3.268519 2.500413 2.730323 2.729245 3.472951 0.000000 4.613251 4.854886 4.294422 3.226093 2.739835 3.607242 5.823364 4.976921 3.242033 2.180515 4.004579 2.734549 3.065327 2.507317 3.747756 1.093757 0.000000 5.417873 5.994248 5.576315 4.368436 3.445907 4.144070 7.030293 6.384123 4.414587 2.180241 4.001987 2.738476 2.512910 3.070068 3.751115 1.093711 1.778617 0.000000 4.032111 4.763798 4.685827 3.780306 2.720793 2.921805 5.727234 5.606543 4.225403 2.193785 2.743391 3.465484 3.742765 3.739786 4.335920 1.092447 1.771847 1.771885 0.000000 4.158088 4.997140 4.837027 3.735851 2.462430 2.783204 6.049103 5.805094 4.127446 1.525936 2.396817 2.536386 2.797325 3.483011 2.814815 2.487572 3.447062 2.736865 2.725243 0.000000 3.557775 4.691834 4.926865 4.135163 2.772737 2.347542 5.647146 5.984038 4.813150 2.494801 1.373297 3.790059 4.163930 4.628721 4.005144 3.169645 4.130119 3.587279 2.906703 1.389384 0.000000 5.484140 6.293440 6.040273 4.864684 3.726627 4.138611 7.341782 6.944776 5.060288 2.580723 3.654610 2.936518 2.753257 4.007715 3.029855 3.427352 4.385160 3.255989 3.813377 1.395525 2.390976 0.000000 4.552098 5.797527 6.184988 5.481245 4.149180 3.556575 6.659986 7.243932 6.166859 3.819758 2.369451 4.978200 5.190432 5.906066 5.084948 4.405054 5.427310 4.618951 4.050778 2.455473 1.407627 2.814052 0.000000 6.165727 7.141338 7.081252 6.021448 4.810948 4.909910 8.135379 8.031853 6.326950 3.838772 4.124133 4.314191 4.091733 5.390047 4.302325 4.570342 5.601328 4.340675 4.731250 2.410836 2.752010 1.385005 2.424506 0.000000 6.169516 6.807915 6.343902 5.061148 4.119119 4.817017 7.876381 7.146492 5.023728 2.816046 4.543527 2.593665 2.103779 3.630701 2.659435 3.624847 4.435598 3.283780 4.261850 2.154688 3.378863 1.082163 3.896081 2.136270 0.000000 5.782694 6.935799 7.147683 6.281468 4.981072 4.681476 7.845702 8.166918 6.798314 4.318064 3.630506 5.157497 5.127241 6.193233 5.175194 4.961949 6.031460 4.906227 4.821469 2.795784 2.391024 2.410832 1.395930 1.390157 3.386070 0.000000 7.221254 8.158119 8.030047 6.925621 5.779100 5.965454 9.155448 8.942075 7.130211 4.719058 5.207991 4.946446 4.549900 6.020627 4.862635 5.419096 6.421155 5.041265 5.664103 3.392630 3.836123 2.142478 3.400408 1.084143 2.457543 2.142776 0.000000 6.638705 7.839387 8.133715 7.322052 6.027892 5.631866 8.698474 9.156049 7.858814 5.400021 4.512300 6.209468 6.126822 7.256738 6.184284 5.994662 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2.742947 4.514733 2.345506 5.763003 2.094156 7.090204 7.138457 7.306354 8.000488 4.530774 4.847583 4.721363 3.536155 3.354194 3.735227 3.598966 4.176591 1.091436 1.768184 1.783436 0.000000 0.3550948 0.2991333 0.1802732 1 -893.262453462 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 1.28D+02 3.65D+00. AX will form 45 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 1.16D+01 4.06D-01. 138 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 3.10D-01 6.61D-02. 138 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 3.68D-03 5.48D-03. 138 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 3.39D-05 4.11D-04. 138 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 2.25D-07 2.41D-05. 137 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 1.40D-09 1.58D-06. 48 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 7.63D-12 1.35D-07. 3 vectors produced by pass 8 Test12= 4.47D-14 1.00D-09 XBig12= 4.27D-14 9.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1016 with 141 vectors. Isotropic polarizability for W= 0.000000 283.16 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|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88471 0.23478 0.22343 0.17993 0.75015 0.54127 0.52208 0.44867 0.45985 0.20476 0.20307 0.32437 -0.21539 -0.04607 -0.17158 -0.13473 0.00682 0.00938 0.00921 0.01324 0.01459 1.10445 0.88468 0.23627 0.21981 0.17897 0.75660 0.53010 0.50428 0.44329 0.45767 0.17173 0.27884 0.34926 -0.13172 -0.03007 0.16105 0.02212 0.00456 0.01262 0.00734 0.01792 0.01841 1.10437 0.88471 0.23056 0.22620 0.18463 0.75194 0.51898 0.51471 0.45769 0.44254 0.24673 0.19482 0.33455 0.34772 0.07846 0.16504 0.05315 0.00681 0.00702 0.00963 0.02001 0.01495 1.10441 0.88467 0.23274 0.22543 0.18059 0.75547 0.52355 0.51202 0.44863 0.46574 0.20215 0.25115 0.32495 -0.14578 0.08408 0.18441 0.05119 0.00698 0.01075 0.00667 0.01454 0.02005 1.10438 0.88473 0.23660 0.21795 0.18372 0.75270 0.52889 0.50731 0.46015 0.38543 0.19008 0.17845 0.34461 -0.29273 -0.07201 -0.12153 0.09412 0.00589 0.01297 0.00893 0.01696 0.02291 1.10459 0.88455 0.18550 0.24290 0.19026 0.76199 0.45452 0.54055 0.47201 0.44494 0.00449 0.21640 0.31092 0.06109 0.08060 0.02271 -0.13003 0.01169 0.02295 0.01210 0.03662 0.03526 0.27345 0.48917 0.04656 -0.04001 0.00516 0.01180 0.00766 0.27242 0.49534 0.02794 -0.05991 0.01383 0.00472 0.00617 0.27322 0.49179 0.05295 -0.01506 0.00904 0.01033 0.00616 1.10445 0.88498 0.20734 0.20536 0.20684 0.72647 0.50789 0.50731 0.51116 0.52894 0.28361 0.25376 0.28758 -0.33524 0.09441 0.16971 0.00644 0.01321 0.01938 0.01867 0.01589 0.01674 1.08448 0.90860 0.29805 0.35608 0.32055 0.98723 0.65134 0.74356 0.68669 0.86097 0.42659 0.56752 0.49509 -0.07829 -0.09270 -0.07323 -0.08429 0.00365 0.00249 0.00315 0.00420 0.00208 1.10426 0.88494 0.21384 0.21565 0.21714 0.73281 0.50630 0.51051 0.51154 0.49366 0.29609 0.32248 0.32369 0.11847 -0.06620 0.04023 -0.03536 0.00533 0.01314 0.00929 0.00746 0.00944 0.27243 0.47901 0.06059 -0.00282 0.00606 0.01097 0.00572 0.27250 0.47956 0.06123 -0.00238 0.00936 0.00559 0.00782 0.27133 0.47421 0.02955 0.00284 0.00559 0.00647 0.00967 1.10432 0.88483 0.21819 0.21401 0.20965 0.73794 0.51430 0.50524 0.49978 0.47673 0.33333 0.31222 0.27129 0.32205 0.03514 0.04947 0.04625 0.00545 0.01419 0.00934 0.00582 0.00989 0.27157 0.48023 0.04590 -0.00039 0.00912 0.00503 0.00779 0.27153 0.47986 0.04456 -0.00440 0.00629 0.01050 0.00515 0.27195 0.47648 0.04031 -0.00060 0.00874 0.00695 0.00659 1.10440 0.88473 0.20877 0.21095 0.21734 0.75310 0.49651 0.49420 0.50487 0.37932 0.24725 0.22877 0.23188 0.01195 -0.15102 -0.35513 0.10263 0.01456 0.01616 0.01219 0.01291 0.01314 1.10451 0.88463 0.22654 0.21249 0.18635 0.75611 0.52129 0.50152 0.46045 0.43956 0.21169 0.19965 0.11055 0.00285 0.02598 -0.11460 0.10353 0.02711 0.02017 0.02515 0.02231 0.01871 1.10436 0.88470 0.21916 0.20819 0.21523 0.74985 0.50452 0.48884 0.49897 0.46763 0.24160 0.30444 0.24003 -0.36155 0.07763 0.03267 0.05714 0.01426 0.01262 0.01027 0.00839 0.01281 1.10445 0.88475 0.21219 0.19618 0.22173 0.75671 0.50098 0.47804 0.51408 0.37739 0.16069 0.13686 0.27716 -0.04647 0.06212 0.15400 -0.09941 0.01548 0.01704 0.01629 0.02880 0.01866 1.10439 0.88471 0.21909 0.20881 0.21216 0.75318 0.50423 0.49075 0.49378 0.43322 0.21928 0.26773 0.29068 0.30093 0.07157 0.00068 0.07006 0.01042 0.01178 0.01182 0.01365 0.01233 0.27324 0.49253 0.05815 -0.01011 0.00866 0.01124 0.00593 1.10435 0.88469 0.21546 0.21087 0.21729 0.74870 0.49936 0.49299 0.50290 0.46446 0.28725 0.26177 0.26137 0.15939 0.13000 -0.12792 0.07941 0.01109 0.01209 0.01163 0.01158 0.00967 0.27257 0.49588 0.02669 -0.06425 0.00534 0.00774 0.01162 0.27297 0.48827 0.04844 -0.01292 0.01220 0.00569 0.00782 1.13284 0.85390 0.12095 0.13904 0.19160 0.66461 0.26421 0.30215 0.40034 0.35837 0.04075 0.03584 0.06493 0.04217 0.00760 0.02126 0.03299 0.02941 0.02578 0.02804 0.01626 0.01939 1.09531 0.89604 0.27855 0.28367 0.23236 0.83724 0.62933 0.63649 0.55464 0.69894 0.45604 0.47014 0.30980 -0.41428 -0.13482 -0.01735 -0.10093 0.00750 0.00953 0.00649 0.00617 0.00519 1.10421 0.88492 0.20968 0.21357 0.22762 0.72509 0.49783 0.50614 0.53771 0.51025 0.37088 0.35913 0.36367 0.19798 -0.00894 0.01400 -0.03058 0.00463 0.00896 0.00382 0.00872 0.00463 0.26196 0.48555 0.04119 -0.00124 0.00911 0.00678 0.00905 0.26836 0.48076 0.05853 0.02525 0.00529 0.01255 0.00613 0.26954 0.47930 0.07278 0.00640 0.01076 0.00518 0.00827 1.10420 0.88489 0.21390 0.21561 0.22304 0.72457 0.50914 0.51081 0.52479 0.50980 0.34372 0.38278 0.38405 0.18527 0.01945 -0.01141 -0.01619 0.00328 0.00742 0.00813 0.00161 0.01028 0.26226 0.48450 0.04769 -0.00492 0.00769 0.00877 0.00839 0.26909 0.48284 0.06300 0.02938 0.00988 0.00729 0.00668 0.26713 0.45276 0.04101 -0.11232 0.00656 0.01066 0.00926 1.10437 0.88488 0.21928 0.22472 0.19219 0.73796 0.51915 0.52887 0.47196 0.50010 0.35316 0.35091 0.18583 0.06197 0.00227 0.04722 -0.03689 0.01777 0.01683 0.01084 0.00686 0.01328 0.27185 0.48388 0.05912 -0.01484 0.00977 0.00772 0.00312 0.27348 0.48195 0.05595 -0.00120 0.00537 0.01178 0.00406 0.27310 0.46316 0.05188 0.00537 0.01007 0.00596 0.00726 1.10436 0.88491 0.20783 0.21759 0.21152 0.73774 0.50146 0.51619 0.50514 0.49008 0.27261 0.32984 0.26822 0.10005 0.00228 0.00572 -0.02509 0.01248 0.01643 0.01002 0.01238 0.01538 0.27306 0.48150 0.04812 0.00152 0.00520 0.01133 0.00488 0.27198 0.48153 0.07129 0.00295 0.00972 0.00706 0.00409 0.27307 0.47684 0.04360 0.00788 0.00566 0.00475 0.01113 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 C C C C C C H H H C O C H H H C H H H C C C C C H C H H B N C H H H C H H H C H H H C H H H 0.433076 -0.198171 -0.795221 -0.344385 0.349456 0.033391 0.206214 0.239494 0.171565 -0.234912 -0.073822 -0.434732 0.168039 0.166323 0.200349 -0.779413 0.180746 0.186516 0.189586 0.360524 0.053447 0.008265 0.012270 -0.585251 0.160351 -0.448410 0.244417 0.177530 0.207575 0.253946 -0.713928 0.187612 0.143128 0.147767 -0.739130 0.185633 0.131831 0.324943 -0.413518 0.179382 0.168612 0.183206 -0.397161 0.174391 0.151383 0.177083 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 16 20 21 22 23 24 26 29 30 31 35 39 43 C C C C C C C O C C C C C C C C B N C C C C 0.433076 0.008044 -0.555727 -0.172820 0.349456 0.033391 -0.234912 -0.073822 0.099979 -0.222565 0.360524 0.053447 0.168616 0.012270 -0.340834 -0.270881 0.207575 0.253946 -0.235421 -0.096723 0.117682 0.105696 -0.00000 308.094 30.593 292.394 38.472 -53.057 248.981 284.903 23.391 272.979 21.121 -37.925 243.002 -6.2735 -0.0002 0.0002 0.0002 0.4654 2.8586 37.2425 43.8708 55.2616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2268 43.8630 55.2611 69.2605 76.9742 104.6467 127.7962 144.5899 150.7274 163.2664 167.4852 181.1693 199.7259 247.2877 251.2592 269.8293 288.9433 293.1948 301.5353 307.0878 312.9214 340.0646 357.2239 368.8478 380.2727 392.0030 407.8895 441.9000 463.3860 475.3213 518.0859 539.2156 558.6588 565.5138 580.9661 595.6259 613.9171 655.7127 671.4864 687.8192 713.6418 764.3386 778.2266 794.8954 813.1605 821.8144 839.1357 854.9876 861.4238 892.5476 899.4972 909.4634 916.8986 944.7454 953.0573 976.9147 992.4064 1005.7626 1028.9996 1032.3799 1084.9760 1087.1042 1112.7065 1118.6182 1126.3773 1145.2986 1160.8150 1171.4442 1175.4335 1190.7371 1200.4456 1221.9589 1232.7116 1249.0366 1268.7625 1281.2278 1292.0683 1295.9400 1316.4460 1328.5489 1338.3895 1342.9046 1345.8418 1384.9734 1402.2134 1424.8570 1443.7265 1447.2840 1448.5950 1466.2020 1471.3573 1475.5731 1483.3992 1486.6706 1488.0721 1490.6468 1496.7721 1503.9526 1504.8758 1513.5037 1518.1548 1518.5468 1529.7413 1540.6298 1644.2116 1659.0485 1663.5116 1683.8121 2962.2026 2974.2914 3002.1165 3007.9723 3038.4075 3055.1428 3077.5452 3080.8071 3084.1717 3089.0280 3118.9255 3123.7569 3128.2623 3132.3044 3134.8332 3136.4413 3142.9318 3175.9323 3180.9708 3194.2005 3200.7363 3220.0668 3221.3907 3228.2170 2.9739 3.3623 3.2030 2.9487 1.7094 2.3857 1.9930 2.4992 1.6069 1.9497 1.9940 2.5354 1.7852 1.4699 2.7197 2.2374 1.9225 2.5066 1.8568 1.4738 3.4134 2.3618 3.0345 1.9127 3.0878 3.0623 2.3726 3.8205 3.3628 3.1421 3.9401 4.9629 3.6380 3.8966 3.9200 4.1829 4.3823 4.5891 1.5015 5.1441 2.9204 1.5544 1.9540 3.2142 2.1925 3.6607 4.3356 1.4238 3.0900 2.3838 5.2662 1.4400 2.1514 1.6761 1.4788 1.9890 1.3097 1.3338 1.8138 1.5801 2.5584 1.4386 2.2104 1.6969 1.5397 2.2550 2.0675 2.4244 1.4585 2.2716 1.3258 1.5274 2.2080 3.3095 3.5067 2.8469 2.5938 2.7317 2.3635 1.6622 3.3127 1.6485 4.7094 2.9784 1.2351 1.2419 1.1002 1.0727 1.1725 2.3348 1.1272 1.2129 1.0511 1.1200 1.1409 1.0616 1.1065 1.0821 1.2024 1.8404 1.2704 1.8034 1.2455 2.2034 5.4653 6.4047 7.6072 8.1382 1.0567 1.0569 1.0485 1.0470 1.0343 1.0365 1.0855 1.0844 1.0769 1.0835 1.1035 1.1026 1.1029 1.1010 1.1035 1.1031 1.0991 1.0970 1.0874 1.0881 1.0920 1.0943 1.0915 1.0944 0.0024 0.0038 0.0058 0.0083 0.0060 0.0154 0.0192 0.0308 0.0215 0.0306 0.0330 0.0490 0.0420 0.0530 0.1012 0.0960 0.0946 0.1270 0.0995 0.0819 0.1969 0.1609 0.2282 0.1533 0.2631 0.2772 0.2326 0.4396 0.4254 0.4183 0.6231 0.8502 0.6690 0.7342 0.7795 0.8743 0.9731 1.1625 0.3989 1.4339 0.8763 0.5350 0.6973 1.1966 0.8542 1.4567 1.7987 0.6132 1.3510 1.1189 2.5104 0.7017 1.0657 0.8814 0.7914 1.1184 0.7600 0.7950 1.1315 0.9922 1.7744 1.0017 1.6125 1.2511 1.1509 1.7428 1.6414 1.9602 1.1873 1.8976 1.1257 1.3437 1.9768 3.0420 3.3259 2.7534 2.5512 2.7031 2.4133 1.7286 3.4962 1.7516 5.0258 3.3660 1.4308 1.4855 1.3511 1.3238 1.4496 2.9572 1.4377 1.5560 1.3627 1.4585 1.4885 1.3898 1.4605 1.4421 1.6043 2.4839 1.7252 2.4502 1.7173 3.0813 8.7052 10.3864 12.4030 13.5945 5.4632 5.5085 5.5676 5.5815 5.6260 5.7000 6.0576 6.0643 6.0351 6.0912 6.3244 6.3391 6.3593 6.3646 6.3893 6.3937 6.3970 6.5193 6.4825 6.5410 6.5915 6.6850 6.6737 6.7195 0.1129 0.2023 0.6829 1.7938 1.4962 2.2560 0.2669 0.3136 0.2622 1.3059 2.3594 0.0887 1.4809 0.3495 0.9946 0.6367 0.7727 2.0439 0.5497 0.1050 4.8935 1.7562 0.5508 2.2442 1.7411 0.2227 1.1574 6.4106 5.1932 1.9629 1.5745 3.0101 0.4046 5.1418 5.5990 5.6087 0.5475 2.2493 1.5458 2.0748 1.3108 45.7139 54.0197 10.0011 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