Gaussian 16 GINC-IRENE6028 PENASFRA cyclo_dibenzofuran_h2 AS64L-G16RevC.02 30-May-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 269.02039999999994 0 1 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:.0447,1.1483,-.6519;1.0416,2.1181,-.5032;.59,-.0527,-1.0347;2.3052,1.349,-.4978;1.8714,.0331,-.6698;3.6001,1.5175,-.0065;2.4532,-1.0593,-.0688;4.3124,.3855,.3954;4.0212,2.5035,.1502;3.7323,-.8913,.4411;5.3137,.5069,.7904;4.262,-1.6992,.9344;.6302,3.3631,-.0313;1.329,4.1804,.1055;-.7019,3.4942,.366;-1.0402,4.4501,.7515;-1.5729,2.3956,.4161;-1.2077,1.1305,-.0664;-2.5293,2.5218,.9143;1.4796,-2.1254,.2147;1.1869,-2.9841,-.9614;2.0663,-3.5745,-1.2196;.3543,-3.6326,-.6995;.8943,-2.3452,-1.7921;1.8382,-2.9371,1.3955;.9873,-3.5828,1.62;2.7152,-3.551,1.1963;2.021,-2.275,2.2382;.5568,-1.6298,.4355;-.6615,-1.0263,.7261;-1.7786,-.3623,.2911;-2.8065,-.4078,1.5336;-2.5038,.2514,2.3584;-2.3167,-1.2383,-.9602;-1.6698,-1.1517,-1.8455;-3.7494,-.8128,-1.3138;-3.7435,.2281,-1.6657;-4.1507,-1.4153,-2.1407;-4.2274,-.0495,1.0711;-4.2576,1.0018,.7516;-4.9485,-.1396,1.8919;-4.6869,-.9176,-.107;-4.7313,-1.9661,.2193;-5.7055,-.6377,-.399;-2.3295,-2.3029,-.6841;-2.83,-1.4283,1.9507; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_dibenzofuran_h2.log nprocshared=128 mem=30GB chk=cyclo_dibenzofuran_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cyclo_dibenzofuran_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.3988 1.3735 1.3826 1.4792 1.3935 1.3351 1.3962 1.3952 1.3758 1.3965 1.0835 1.3872 1.4714 1.4031 1.0833 1.0847 1.084 1.3963 1.0848 1.4029 1.4024 1.0857 1.6378 1.4854 1.477 1.0705 1.0902 1.0874 1.088 1.0915 1.0889 1.0872 1.3704 1.6132 1.6194 1.0984 1.5366 1.1027 1.0999 1.5359 1.0999 1.0988 1.0989 1.5318 1.0992 1.0962 1.5339 1.099 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 110.6656 127.5568 117.8032 104.4011 116.4203 135.6833 104.4021 102.9572 136.9936 116.4577 113.1047 118.3089 124.2704 118.4791 121.4331 119.8537 117.026 112.3106 128.8304 122.4219 119.0503 118.1769 118.6424 121.8225 119.3863 121.7349 117.5158 120.5498 118.7791 121.9306 118.9318 122.1751 118.1761 119.4833 111.7145 114.8296 131.0245 113.3699 113.0537 105.9454 111.2926 105.133 107.3891 109.9737 107.7555 108.5438 110.5929 110.743 109.1561 107.4748 111.0495 109.0155 109.3876 109.3815 110.4692 103.1079 114.578 116.1159 105.1438 104.7169 111.6022 112.6947 110.5378 109.3281 109.9331 106.0951 108.0558 112.5773 109.7549 109.4839 109.9666 106.5633 108.3663 109.3407 111.2246 111.7518 106.2815 108.6855 109.3773 109.6327 111.3312 112.1 106.151 108.0463 109.3539 112.5216 108.8977 109.965 108.907 109.7884 106.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 44 -13.6714 -175.928 143.0882 -19.1684 21.1071 -138.183 17.6216 -146.689 172.9519 8.6414 1.066 -155.418 158.0704 1.5863 -179.3011 5.8076 25.6924 -149.1989 -20.8116 136.8828 12.4127 -143.7365 174.7152 18.5659 148.1889 -26.2418 -6.068 179.5013 -172.6054 -6.639 -17.5944 148.372 -6.138 -179.209 168.3832 -4.6878 4.1852 179.7232 -159.0778 16.4602 81.8208 -150.3132 -32.9654 -114.2778 13.5883 130.9361 7.2201 -168.4289 -179.6511 4.6998 179.0413 5.992 4.0864 -168.9628 -7.1625 168.1343 179.7985 -4.9047 -3.8577 157.1578 -179.0949 -18.0794 38.3735 152.0428 -75.4957 -122.1748 -8.5055 123.956 68.0465 -171.334 -53.2454 -60.7277 59.8917 177.9803 -176.6835 -56.064 62.0246 170.8618 -69.5304 52.4054 -60.1956 59.4122 -178.652 54.3652 173.973 -64.0912 -40.3249 83.1306 -158.0434 72.1412 -164.4033 -45.5774 -174.89 -51.4344 67.3915 41.4406 -81.3974 159.7738 -71.508 165.654 46.8252 175.2562 52.4182 -66.4105 -66.5384 176.3087 53.4508 58.4999 -58.6529 178.4892 173.8657 56.7129 -66.145 64.7558 -178.1754 -55.6159 -59.612 57.4568 -179.9837 -175.7289 -58.6601 63.8993 59.0294 -61.8158 -178.2483 -61.7246 177.4302 60.9977 -177.3622 61.7926 -54.6399 -57.727 63.1128 179.4515 63.183 -175.9771 -59.6385 178.3038 -60.8563 55.4823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00472 0.00498 0.00585 0.00593 0.00654 0.00938 0.01199 0.01527 0.01625 0.01736 0.01760 0.01890 0.01948 0.02066 0.02090 0.02108 0.02116 0.02138 0.02143 0.02169 0.02179 0.02255 0.02278 0.02366 0.02790 0.03120 0.03612 0.03680 0.03838 0.03994 0.04333 0.04517 0.04748 0.04799 0.05176 0.05355 0.05435 0.05643 0.06105 0.06109 0.06123 0.06142 0.06174 0.06207 0.06665 0.07902 0.08162 0.08240 0.08280 0.08395 0.08507 0.08814 0.12091 0.12221 0.13961 0.15463 0.15705 0.15789 0.15994 0.15998 0.16000 0.16000 0.16007 0.16015 0.16017 0.16028 0.16094 0.16141 0.16243 0.17325 0.17722 0.18969 0.20928 0.21428 0.22032 0.22065 0.22117 0.22507 0.23420 0.23676 0.24238 0.24443 0.24973 0.25057 0.25460 0.28086 0.28384 0.28417 0.28771 0.29474 0.33303 0.33434 0.33702 0.33761 0.33801 0.33819 0.33844 0.33858 0.34016 0.34111 0.34135 0.34250 0.34631 0.34761 0.34884 0.34943 0.35051 0.35122 0.35138 0.35424 0.35460 0.35513 0.35545 0.35572 0.35600 0.35642 0.38010 0.40387 0.41350 0.42963 0.43353 0.44163 0.45170 0.45605 0.45991 0.46360 0.46722 0.47566 0.48891 0.52570 0.55734 -2.75425664e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 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1.88190 1.90929 1.95196 1.94600 1.85441 1.89349 1.90561 1.91906 1.94495 1.96030 1.84982 1.88018 1.90516 1.96120 1.89624 1.92308 1.90234 1.91881 1.85907 0.01311 -3.12499 -3.13437 0.01071 -0.01200 3.13513 -0.02011 3.14001 3.11491 -0.00815 -0.00895 3.12344 3.12832 -0.02248 -3.13990 0.00540 0.00643 -3.13146 0.00614 -3.12756 0.00177 3.13552 -3.13281 0.00094 -3.12975 0.01007 0.00172 3.14154 3.12744 0.02280 -0.00553 -3.11017 0.00021 -3.14142 -3.13962 0.00193 0.00725 -3.13804 3.10807 -0.03723 1.48139 -2.56307 -0.51185 -1.62068 0.61804 2.66926 -0.00477 3.14046 3.13686 -0.00109 3.13458 -0.00956 -0.00329 3.13575 -0.00141 3.13711 3.13764 -0.00703 0.01508 3.13705 -3.12343 -0.00146 1.04006 -3.13822 -1.02471 -2.07991 0.02499 2.13850 1.10614 -3.07447 -0.98725 -1.15263 0.94994 3.03716 3.08875 -1.09186 0.99536 2.98382 -1.21695 0.88696 -1.06855 1.01386 3.11777 0.95750 3.03991 -1.13937 -0.87935 1.29731 -2.90077 1.17762 -2.92891 -0.84381 -3.01804 -0.84138 1.24372 0.87870 -1.28396 2.91905 -1.14625 2.97428 0.89410 3.03829 0.87564 -1.20454 -1.17462 3.06276 0.91881 1.03240 -1.01340 3.12584 3.01605 0.97025 -1.17370 1.10520 -3.12843 -0.98919 -1.08789 0.96167 3.10090 -3.08906 -1.03950 1.09974 1.03648 -1.06992 -3.10048 -1.06721 3.10958 1.07903 -3.08110 1.09569 -0.93486 -0.99654 1.10634 3.13802 1.11934 -3.06096 -1.02929 3.12044 -1.05986 0.97181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001358 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.369807e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.3996 1.4006 1.3886 1.4523 1.3956 1.3378 1.3968 1.3924 1.3783 1.3931 1.0835 1.3856 1.4729 1.3983 1.0829 1.0828 1.0839 1.3858 1.0852 1.4042 1.402 1.0853 1.6407 1.5008 1.4906 1.0254 1.0881 1.0887 1.0882 1.0882 1.0879 1.0876 1.2428 1.6395 1.6504 1.1007 1.5385 1.1013 1.0997 1.5345 1.1023 1.1003 1.0998 1.5314 1.0986 1.0991 1.5316 1.0998 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 109.892 127.5611 122.546 106.4147 118.7064 134.8785 106.0432 104.09 137.8152 118.093 113.5548 123.533 122.9105 119.1759 120.7938 120.0302 119.1122 115.6345 125.2155 121.9332 119.5096 118.5572 118.7739 121.426 119.7997 121.488 116.8675 121.6442 119.3514 121.5749 119.0735 124.2543 117.6542 118.0913 111.0254 122.0987 126.8662 111.2527 114.3001 105.004 112.1442 105.9761 107.4759 108.0573 108.6128 108.088 110.9749 110.7831 110.2269 108.2272 108.9334 108.7195 109.7778 110.569 110.5578 105.6793 112.6152 110.6408 110.3994 109.3844 108.0934 112.5186 113.493 108.3571 109.2574 105.1414 107.6162 112.5317 112.2664 108.6867 109.3706 105.852 107.8241 109.3952 111.8387 111.4964 106.2495 108.4901 109.1837 109.9532 111.4372 112.3184 105.9871 107.7257 109.1577 112.3692 108.6463 110.185 108.9954 109.94 106.5166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 0.7503 -179.0473 -179.5855 0.617 -0.6882 179.6275 -1.1541 179.9045 178.4714 -0.47 -0.511 178.9607 179.2384 -1.2899 -179.9032 0.3085 0.3709 -179.4174 0.3533 -179.1928 0.0993 179.6487 -179.4986 0.0508 -179.3139 0.577 0.1053 179.9962 179.1839 1.3024 -0.3205 -178.2021 0.0084 -179.9942 -179.8833 0.1141 0.4223 -179.792 178.0844 -2.1299 84.8662 -146.8634 -29.3378 -92.8683 35.4021 152.9277 -0.2764 179.9343 179.7262 -0.0631 179.5991 -0.5497 -0.1889 179.6623 -0.077 179.7479 179.7746 -0.4005 0.862 179.7411 -178.9621 -0.083 59.5869 -179.8078 -58.7147 -119.178 1.4273 122.5204 63.3699 -176.1605 -56.5708 -66.0492 54.4204 174.0101 176.9659 -62.5644 57.0253 170.9371 -69.7495 50.7952 -61.2459 58.0675 178.6122 54.8362 174.1496 -65.3057 -50.3877 74.3287 -166.2044 67.4695 -167.8141 -48.3472 -172.9243 -48.2079 71.2589 50.3483 -73.5613 167.2525 -65.6715 170.4189 51.2327 174.0842 50.1747 -69.0116 -67.3031 175.4816 52.6417 59.1529 -58.0623 179.0978 172.808 55.5927 -67.2472 63.3201 -179.2488 -56.6807 -62.3325 55.0986 177.6667 -176.9896 -59.5584 63.0096 59.386 -61.3009 -177.643 -61.147 178.166 61.824 -176.535 62.7781 -53.564 -57.0947 63.391 179.7968 64.136 -175.3784 -58.9726 178.7905 -60.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 5 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 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 6 No pseudopotential on this center. 43 1 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 0 269.02039999999994 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:.0447,1.1483,-.6519;1.0416,2.1181,-.5032;.59,-.0527,-1.0347;2.3052,1.349,-.4978;1.8714,.0331,-.6699;3.6001,1.5175,-.0065;2.4532,-1.0593,-.0688;4.3124,.3855,.3954;4.0212,2.5035,.1502;3.7323,-.8913,.4411;5.3137,.5069,.7904;4.262,-1.6992,.9344;.6302,3.3631,-.0313;1.329,4.1804,.1055;-.7019,3.4942,.366;-1.0402,4.4501,.7515;-1.5729,2.3956,.4161;-1.2077,1.1305,-.0664;-2.5293,2.5218,.9143;1.4796,-2.1254,.2147;1.1869,-2.9841,-.9614;2.0664,-3.5744,-1.2196;.3543,-3.6326,-.6995;.8943,-2.3452,-1.7921;1.8382,-2.9371,1.3955;.9873,-3.5828,1.62;2.7152,-3.551,1.1963;2.021,-2.275,2.2382;.5568,-1.6298,.4355;-.6615,-1.0263,.7262;-1.7786,-.3623,.2911;-2.8065,-.4078,1.5336;-2.5038,.2514,2.3584;-2.3167,-1.2383,-.9602;-1.6698,-1.1517,-1.8455;-3.7494,-.8128,-1.3138;-3.7435,.2281,-1.6657;-4.1507,-1.4153,-2.1407;-4.2274,-.0495,1.0711;-4.2576,1.0018,.7516;-4.9485,-.1396,1.8918;-4.6869,-.9176,-.107;-4.7313,-1.9661,.2193;-5.7055,-.6377,-.399;-2.3295,-2.3029,-.6841;-2.83,-1.4283,1.9507; 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0.00728 0.01329 0.25950 0.53752 0.34927 -0.06628 0.00263 0.00303 0.00527 1.13188 0.85507 0.16743 0.15850 0.16566 0.58753 0.37427 0.36531 0.37728 0.12493 0.14471 0.10212 0.16743 0.23572 0.00502 0.00802 0.10998 0.01929 0.01864 0.02397 0.01936 0.02877 1.10437 0.88494 0.22851 0.20545 0.19912 0.72934 0.54167 0.48712 0.47847 0.50774 0.37403 0.35258 0.28138 0.04451 -0.02387 0.01534 0.01563 0.00615 0.01027 0.01476 0.00654 0.00853 0.27311 0.48803 0.11266 -0.01461 0.00636 0.00871 0.00791 1.10439 0.88492 0.20224 0.21372 0.21527 0.73268 0.48258 0.50378 0.51552 0.49609 0.29901 0.37991 0.31555 -0.01535 -0.02699 -0.02509 -0.07906 0.01010 0.01063 0.00810 0.00916 0.00890 0.27515 0.48763 0.16626 0.07115 0.01147 0.00590 0.00612 1.10436 0.88500 0.20862 0.21274 0.21123 0.73405 0.50690 0.50523 0.50397 0.47636 0.23956 0.32488 0.30866 -0.01453 -0.03313 0.02486 -0.00302 0.01072 0.01099 0.01667 0.01158 0.01139 0.27398 0.48541 0.08914 0.00267 0.00603 0.01001 0.00513 0.27521 0.49385 0.08348 -0.02281 0.00453 0.00791 0.00891 1.10437 0.88499 0.21239 0.20875 0.21138 0.73408 0.50318 0.50059 0.51339 0.47421 0.33640 0.29151 0.23275 -0.08039 0.04071 -0.06470 -0.02227 0.01378 0.00974 0.01536 0.01379 0.00832 0.27507 0.48526 0.11225 0.01796 0.00613 0.00997 0.00560 0.27506 0.49233 0.08081 -0.02364 0.01141 0.00501 0.00498 1.10435 0.88500 0.21000 0.21205 0.21225 0.73647 0.50615 0.50851 0.50797 0.46723 0.26516 0.29651 0.29154 0.24305 -0.00115 -0.00341 0.03093 0.00990 0.01409 0.01188 0.01082 0.01283 0.27375 0.48852 0.07876 0.01048 0.00586 0.00987 0.00545 0.27476 0.49266 0.07502 -0.00723 0.00665 0.00542 0.00944 0.27270 0.49128 0.10186 -0.00937 0.00593 0.01016 0.00646 0.27263 0.48928 0.09695 -0.01246 0.00752 0.00944 0.00571 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 O C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H -0.740038 0.903832 0.062431 1.086789 -0.446742 -0.459155 -0.234132 -0.464673 0.211628 -0.248024 0.251207 0.196618 -0.568634 0.178600 -0.353461 0.227772 -0.061993 0.021526 0.165709 -0.021666 -0.409351 0.243419 0.221512 0.233499 -0.366138 0.225680 0.216045 0.253844 0.470926 -0.090948 -0.190890 -0.472569 0.117816 -0.246058 -0.023677 -0.257106 0.127632 0.148932 -0.142309 0.087740 0.154044 -0.532137 0.127312 0.143273 0.120973 0.130942 -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 -0.313129 -0.309564 -0.298844 -0.282362 -0.269220 0.004194 0.022478 0.037330 0.039023 0.044077 1.289601 1.354629 1.225671 1.194001 1.206576 1.308027 0.208084 0.231826 1.230492 0.220843 8.892377551062D+02 18.3362 -8.8158 -3.1680 20.5906 -133.8154 -96.3973 -144.6716 -26.9128 8.2214 -2.6700 -8.8539 28.5641 -19.7102 -26.9128 8.2214 -2.6700 299.5578 -107.2844 -99.3020 125.7789 -52.3582 -50.3919 51.6497 -19.5196 -21.2402 -16.6848 -6896.8597 -2382.0061 -759.2742 213.8821 153.2238 120.0800 -167.9478 197.9041 -128.6055 -1364.3840 -1353.4235 -597.6040 -88.2541 62.4907 87.1923 0 -893.200852 7.268E-9 8.042E-6 -6.5826895,21.2367134,-14.6540239,-20.0089892,6.1124107,-1.9850499 C01 [X(C19H24B1N1O1)] 7.2140084 -3.468418 -1.2464029 -0.000019257 0.000028573 -0.000001078 0.000001616 -0.000001912 0.000008488 0.000036695 -0.000013244 -0.000006731 0.000010214 -0.000020991 -0.000000126 -0.000037077 0.000004191 0.000007603 -0.000002699 0.000005727 -0.000010287 0.000024806 0.000004236 -0.000009326 0.000004245 0.000010223 -0.000003145 -0.000003487 0.000001271 0.000002037 -0.000017749 -0.000006670 0.000001022 -0.000000999 -0.000002969 -0.000004693 0.000003914 0.000001444 -0.000003671 0.000002528 -0.000004646 0.000000393 -0.000001665 0.000001683 0.000003956 -0.000004203 0.000001529 0.000002519 0.000000946 -0.000000362 0.000004154 0.000006299 0.000000621 0.000004415 -0.000010198 0.000001829 -0.000004350 0.000000224 -0.000002107 0.000007720 0.000004755 -0.000019648 0.000006369 -0.000000908 -0.000000071 -0.000007561 -0.000001542 -0.000000206 -0.000003637 -0.000001454 0.000000518 -0.000005942 -0.000001873 0.000001251 -0.000002431 -0.000010547 0.000015710 -0.000014484 0.000002566 -0.000003433 -0.000007707 0.000001371 0.000002142 -0.000005151 0.000000525 -0.000003549 -0.000002381 0.000004592 0.000004044 -0.000006275 -0.000003627 0.000000362 -0.000001301 0.000011640 -0.000009552 0.000004842 0.000006290 -0.000011057 0.000013374 0.000004217 -0.000000696 0.000001992 0.000005141 0.000005812 0.000000195 0.000001228 0.000001506 -0.000003365 0.000000699 -0.000004110 0.000003380 -0.000001153 0.000002941 0.000002137 -0.000002779 0.000002754 0.000002464 -0.000005397 0.000005942 0.000001558 0.000000011 0.000002063 0.000003863 0.000000309 -0.000001153 0.000004433 -0.000003705 -0.000002617 0.000004009 -0.000000290 -0.000000114 0.000002338 -0.000000750 0.000001238 0.000004358 -0.000000850 0.000001087 0.000003760 -0.000002620 0.000000412 0.000002260 269.02039999999994 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2093,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7178,-.7229;4.7509,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9704,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.7889;1.4098,-2.4808,.9571;-1.9723,-.8163,2.2081;-2.4644,-.2574,1.2131;-4.0056,.2081,1.5229;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3898;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; Gaussian 16 GINC-IRENE6028 PENASFRA cyclo_dibenzofuran_h2 AS64L-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 0 269.02039999999994 AuxInfo=1/0/N:21,25,42,36,39,15,8,13,6,17,10,34,32,2,4,18,7,1,5,31,20,3/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:46nC3C3OC3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s6;s7s8;s8;s10;s2;s13;s13;s15;s15;s1s17;s17;s7;s20;s21;s21;s21;s20;s25;s25;s25;s20;;s18s30;s31;s32;s31;s34;s34;s36;s36;s32;s39;s39;s36s39;s42;s42;s34;s32;/rC:-.1304,.8397,.5883;.8101,1.8322,.2896;.4812,-.42,.5613;2.0675,1.1468,.0481;1.7612,-.2027,.2383;3.3734,1.4796,-.3022;2.6919,-1.2093,.0955;4.3163,.465,-.4507;3.659,2.5128,-.4605;3.9907,-.8812,-.2585;5.3335,.7178,-.7229;4.7509,-1.642,-.3841;.3991,3.1659,.2859;1.0892,3.9704,.0593;-.9303,3.4123,.5898;-1.2917,4.4355,.605;-1.8248,2.3685,.8763;-1.4767,1.0104,.8829;-2.8507,2.6341,1.1101;2.1855,-2.5781,.2935;1.5836,-3.1234,-.9685;2.371,-3.1894,-1.7166;1.1634,-4.1053,-.7572;.8002,-2.4406,-1.2917;3.1745,-3.5169,.8956;2.6576,-4.4411,1.1463;3.9577,-3.7189,.1681;3.5921,-3.0583,1.7889;1.4098,-2.4808,.9571;-1.9723,-.8163,2.2081;-2.4644,-.2574,1.2131;-4.0056,.2081,1.5229;-4.0605,1.0111,2.2737;-2.4935,-1.3171,-.0519;-1.4854,-1.5978,-.3898;-3.298,-.7791,-1.2427;-2.8121,.1282,-1.6319;-3.3239,-1.496,-2.0763;-4.7818,.6354,.2652;-4.3543,1.5616,-.1426;-5.8312,.8637,.4991;-4.7321,-.4263,-.8376;-5.2307,-1.3385,-.479;-5.2994,-.0839,-1.7125;-2.9705,-2.253,.2823;-4.5412,-.6428,1.9722; cyclo_dibenzofuran_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.3996 1.4006 1.3886 1.4523 1.3956 1.3378 1.3968 1.3924 1.3783 1.3931 1.0835 1.3856 1.4729 1.3983 1.0829 1.0828 1.0839 1.3858 1.0852 1.4042 1.402 1.0853 1.6407 1.5008 1.4906 1.0254 1.0881 1.0887 1.0882 1.0882 1.0879 1.0876 1.2428 1.6395 1.6504 1.1007 1.5385 1.1013 1.0997 1.5345 1.1023 1.1003 1.0998 1.5314 1.0986 1.0991 1.5316 1.0998 1.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 109.892 127.5611 122.546 106.4147 118.7064 134.8785 106.0432 104.09 137.8152 118.093 113.5548 123.533 122.9105 119.1759 120.7938 120.0302 119.1122 115.6345 125.2155 121.9332 119.5096 118.5572 118.7739 121.426 119.7997 121.488 116.8675 121.6442 119.3514 121.5749 119.0735 124.2543 117.6542 118.0913 111.0254 122.0987 126.8662 111.2527 114.3001 105.004 112.1442 105.9761 107.4759 108.0573 108.6128 108.088 110.9749 110.7831 110.2269 108.2272 108.9334 108.7195 109.7778 110.569 110.5578 105.6793 112.6152 110.6408 110.3994 109.3844 108.0934 112.5186 113.493 108.3571 109.2574 105.1414 107.6162 112.5317 112.2664 108.6867 109.3706 105.852 107.8241 109.3952 111.8387 111.4964 106.2495 108.4901 109.1837 109.9532 111.4372 112.3184 105.9871 107.7257 109.1577 112.3692 108.6463 110.185 108.9954 109.94 106.5166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 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71.2589 50.3483 -73.5613 167.2525 -65.6715 170.4189 51.2327 174.0842 50.1747 -69.0116 -67.3031 175.4816 52.6417 59.1529 -58.0623 179.0978 172.808 55.5927 -67.2472 63.3201 -179.2488 -56.6807 -62.3325 55.0986 177.6667 -176.9896 -59.5584 63.0096 59.386 -61.3009 -177.643 -61.147 178.166 61.824 -176.535 62.7781 -53.564 -57.0947 63.391 179.7968 64.136 -175.3784 -58.9726 178.7905 -60.7239 55.6819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00175 0.00253 0.00379 0.00396 0.00504 0.00512 0.00828 0.01003 0.01238 0.01326 0.01367 0.01546 0.01630 0.01686 0.01783 0.01828 0.01915 0.02048 0.02075 0.02357 0.02561 0.02620 0.02873 0.02910 0.03040 0.03118 0.03249 0.03384 0.03456 0.03528 0.03589 0.03743 0.03858 0.03901 0.03960 0.04042 0.04516 0.04662 0.04729 0.04766 0.04825 0.04898 0.05002 0.05583 0.05654 0.05660 0.05868 0.05912 0.06740 0.06978 0.07268 0.07571 0.07734 0.09951 0.10413 0.10894 0.10997 0.11249 0.11715 0.12016 0.12321 0.12429 0.13149 0.13918 0.14748 0.15544 0.15837 0.16529 0.16668 0.17019 0.17353 0.17656 0.17734 0.18055 0.18498 0.18721 0.19047 0.19126 0.19242 0.19769 0.20033 0.20188 0.20901 0.21364 0.23618 0.23833 0.25157 0.25350 0.26308 0.26962 0.27313 0.27929 0.28348 0.30165 0.31407 0.31588 0.31630 0.31750 0.31915 0.32143 0.32262 0.32369 0.32619 0.32670 0.32826 0.33354 0.34790 0.35208 0.35277 0.35360 0.35415 0.35670 0.35756 0.35771 0.35956 0.36229 0.36339 0.36386 0.36588 0.36869 0.37931 0.39325 0.42175 0.42519 0.43030 0.43401 0.45624 0.46611 0.47710 0.49486 0.50922 0.53220 Angle between quadratic step and forces= 73.07 degrees. 1 2 0.00025352 0.00000007 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.64486 2.64668 2.62413 2.74447 2.63721 2.52814 2.63956 2.63125 2.60470 2.63260 2.04753 2.61834 2.78340 2.64237 2.04646 2.04616 2.04821 2.61874 2.05071 2.65358 2.64945 2.05084 3.10050 2.83610 2.81688 1.93775 2.05627 2.05743 2.05644 2.05642 2.05586 2.05526 2.34851 3.09818 3.11887 2.07999 2.90737 2.08113 2.07809 2.89979 2.08302 2.07924 2.07832 2.89389 2.07611 2.07709 2.89427 2.07827 2.07394 1.91798 2.22636 2.13883 1.85729 2.07182 2.35407 1.85080 1.81671 2.40533 2.06111 1.98191 2.15606 2.14519 2.08001 2.10825 2.09492 2.07890 2.01820 2.18542 2.12814 2.08584 2.06921 2.07300 2.11928 2.09090 2.12037 2.03972 2.12309 2.08307 2.12188 2.07822 2.16865 2.05345 2.06108 1.93776 2.13102 2.21423 1.94173 1.99491 1.83266 1.95729 1.84963 1.87581 1.88596 1.89565 1.88649 1.93688 1.93353 1.92382 1.88892 1.90125 1.89751 1.91598 1.92979 1.92960 1.84445 1.96551 1.93105 1.92683 1.90912 1.88659 1.96382 1.98083 1.89119 1.90690 1.83506 1.87826 1.96405 1.95942 1.89694 1.90888 1.84747 1.88189 1.90931 1.95195 1.94598 1.85440 1.89351 1.90562 1.91904 1.94495 1.96033 1.84982 1.88017 1.90516 1.96121 1.89624 1.92309 1.90233 1.91882 1.85907 0.01309 -3.12496 -3.13436 0.01077 -0.01201 3.13509 -0.02014 3.13993 3.11491 -0.00820 -0.00892 3.12345 3.12830 -0.02251 -3.13990 0.00538 0.00647 -3.13142 0.00617 -3.12750 0.00173 3.13546 -3.13284 0.00089 -3.12962 0.01007 0.00184 3.14153 3.12735 0.02273 -0.00559 -3.11021 0.00015 -3.14149 -3.13956 0.00199 0.00737 -3.13796 3.10816 -0.03717 1.48120 -2.56325 -0.51204 -1.62086 0.61788 2.66909 -0.00482 3.14045 3.13681 -0.00110 3.13460 -0.00959 -0.00330 3.13570 -0.00134 3.13719 3.13766 -0.00699 0.01505 3.13707 -3.12348 -0.00145 1.03999 -3.13824 -1.02477 -2.08005 0.02491 2.13838 1.10601 -3.07458 -0.98735 -1.15278 0.94982 3.03705 3.08864 -1.09196 0.99528 2.98341 -1.21736 0.88654 -1.06894 1.01347 3.11737 0.95707 3.03948 -1.13980 -0.87943 1.29728 -2.90081 1.17757 -2.92891 -0.84382 -3.01810 -0.84139 1.24370 0.87874 -1.28389 2.91911 -1.14618 2.97437 0.89418 3.03834 0.87571 -1.20448 -1.17466 3.06273 0.91877 1.03241 -1.01338 3.12585 3.01607 0.97028 -1.17368 1.10514 -3.12848 -0.98927 -1.08791 0.96165 3.10087 -3.08905 -1.03949 1.09973 1.03648 -1.06990 -3.10045 -1.06722 3.10958 1.07903 -3.08112 1.09568 -0.93487 -0.99649 1.10638 3.13805 1.11938 -3.06093 -1.02927 3.12048 -1.05983 0.97183 -0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 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 -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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0.00030 0.00030 0.00026 0.00024 0.00024 0.00058 0.00056 0.00057 0.00057 0.00055 0.00056 0.00061 0.00059 0.00060 0.00011 0.00003 0.00007 0.00009 0.00001 0.00004 0.00013 0.00005 0.00008 -0.00009 -0.00009 -0.00008 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 0.00005 0.00003 0.00004 -0.00005 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 0.00010 0.00009 0.00010 0.00007 0.00006 0.00007 0.00005 0.00005 0.00006 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00004 -0.00002 0.00011 -0.00001 0.00002 -0.00000 -0.00008 -0.00002 -0.00001 0.00004 -0.00001 -0.00000 -0.00003 0.00004 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00000 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00004 0.00004 -0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00007 0.00007 0.00002 0.00004 -0.00006 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00006 0.00008 -0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00005 -0.00006 -0.00001 0.00010 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00000 -0.00000 -0.00000 0.00003 -0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00007 -0.00001 0.00005 0.00003 0.00012 -0.00005 0.00004 -0.00004 -0.00006 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00004 0.00005 0.00005 -0.00007 0.00003 -0.00009 0.00001 0.00003 0.00005 0.00002 0.00004 0.00005 0.00004 -0.00004 -0.00006 -0.00006 -0.00009 -0.00008 -0.00011 0.00023 0.00023 0.00024 0.00025 0.00025 0.00026 0.00002 0.00006 0.00004 0.00007 -0.00002 0.00002 0.00002 0.00006 -0.00006 -0.00009 -0.00003 -0.00006 0.00004 -0.00006 0.00007 -0.00003 -0.00003 -0.00009 -0.00007 0.00007 0.00002 0.00004 0.00030 0.00028 0.00028 0.00031 0.00030 0.00030 0.00026 0.00024 0.00024 0.00058 0.00056 0.00057 0.00057 0.00055 0.00056 0.00061 0.00059 0.00060 0.00011 0.00003 0.00007 0.00009 0.00001 0.00004 0.00013 0.00005 0.00008 -0.00009 -0.00009 -0.00008 -0.00013 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 0.00005 0.00003 0.00004 -0.00005 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 0.00010 0.00009 0.00010 0.00007 0.00006 0.00007 0.00005 0.00005 0.00006 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00008 -0.00007 -0.00005 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00004 2.64484 2.64679 2.62412 2.74449 2.63721 2.52807 2.63954 2.63124 2.60473 2.63259 2.04752 2.61831 2.78344 2.64239 2.04646 2.04616 2.04821 2.61875 2.05071 2.65358 2.64945 2.05084 3.10049 2.83611 2.81680 1.93774 2.05626 2.05743 2.05644 2.05643 2.05586 2.05526 2.34848 3.09819 3.11884 2.07999 2.90740 2.08113 2.07810 2.89979 2.08302 2.07925 2.07831 2.89390 2.07612 2.07708 2.89428 2.07827 2.07394 1.91793 2.22641 2.13883 1.85730 2.07179 2.35409 1.85081 1.81671 2.40526 2.06118 1.98193 2.15610 2.14513 2.07999 2.10822 2.09497 2.07891 2.01818 2.18543 2.12811 2.08589 2.06918 2.07302 2.11931 2.09085 2.12039 2.03973 2.12306 2.08306 2.12189 2.07823 2.16864 2.05347 2.06107 1.93774 2.13097 2.21431 1.94173 1.99490 1.83262 1.95729 1.84965 1.87585 1.88595 1.89566 1.88649 1.93686 1.93354 1.92382 1.88895 1.90125 1.89754 1.91595 1.92978 1.92959 1.84447 1.96547 1.93103 1.92680 1.90914 1.88663 1.96376 1.98082 1.89129 1.90688 1.83508 1.87823 1.96407 1.95944 1.89689 1.90885 1.84749 1.88189 1.90930 1.95195 1.94601 1.85440 1.89349 1.90561 1.91906 1.94496 1.96029 1.84983 1.88018 1.90516 1.96120 1.89624 1.92307 1.90234 1.91882 1.85907 0.01313 -3.12497 -3.13439 0.01070 -0.01203 3.13514 -0.02011 3.14005 3.11487 -0.00816 -0.00896 3.12340 3.12831 -0.02252 -3.13990 0.00543 0.00642 -3.13143 0.00616 -3.12752 0.00176 3.13550 -3.13279 0.00094 -3.12968 0.01010 0.00175 3.14153 3.12738 0.02278 -0.00557 -3.11017 0.00020 -3.14145 -3.13960 0.00193 0.00731 -3.13806 3.10808 -0.03729 1.48143 -2.56302 -0.51180 -1.62061 0.61813 2.66935 -0.00480 3.14050 3.13685 -0.00103 3.13458 -0.00958 -0.00327 3.13576 -0.00141 3.13710 3.13763 -0.00705 0.01508 3.13702 -3.12341 -0.00148 1.03996 -3.13832 -1.02483 -2.07997 0.02493 2.13842 1.10631 -3.07430 -0.98707 -1.15246 0.95012 3.03735 3.08889 -1.09171 0.99552 2.98400 -1.21680 0.88711 -1.06837 1.01402 3.11793 0.95769 3.04008 -1.13920 -0.87932 1.29731 -2.90075 1.17765 -2.92890 -0.84378 -3.01797 -0.84134 1.24378 0.87865 -1.28398 2.91903 -1.14631 2.97424 0.89407 3.03822 0.87559 -1.20459 -1.17461 3.06276 0.91881 1.03236 -1.01346 3.12578 3.01601 0.97019 -1.17375 1.10524 -3.12839 -0.98916 -1.08784 0.96172 3.10094 -3.08900 -1.03944 1.09978 1.03650 -1.06990 -3.10045 -1.06720 3.10959 1.07903 -3.08109 1.09570 -0.93485 -0.99657 1.10631 3.13799 1.11930 -3.06100 -1.02932 3.12041 -1.05989 0.97179 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001641 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.801656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 10 13 13 15 15 17 17 18 20 20 20 21 21 21 25 25 25 30 31 31 32 32 32 34 34 34 36 36 36 39 39 39 42 42 2 3 18 4 13 5 5 6 7 8 9 10 20 10 11 12 14 15 16 17 18 19 31 21 25 29 22 23 24 26 27 28 31 32 34 33 39 46 35 36 45 37 38 42 40 41 42 43 44 1.3996 1.4006 1.3886 1.4523 1.3956 1.3378 1.3968 1.3924 1.3783 1.3931 1.0835 1.3856 1.4729 1.3983 1.0829 1.0828 1.0839 1.3858 1.0852 1.4042 1.402 1.0853 1.6407 1.5008 1.4906 1.0254 1.0881 1.0887 1.0882 1.0882 1.0879 1.0876 1.2428 1.6395 1.6504 1.1007 1.5385 1.1013 1.0997 1.5345 1.1023 1.1003 1.0998 1.5314 1.0986 1.0991 1.5316 1.0998 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 3 1 1 4 1 2 2 5 3 3 4 4 4 8 5 5 10 6 6 10 7 7 8 2 2 14 13 13 16 15 15 18 1 1 17 7 7 7 21 21 25 20 20 20 22 22 23 20 20 20 26 26 27 18 18 18 30 30 32 31 31 31 33 33 39 31 31 31 35 35 36 34 34 34 37 37 38 32 32 32 40 40 41 36 36 36 39 39 43 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 13 13 13 15 15 15 17 17 17 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 31 31 32 32 32 32 32 32 34 34 34 34 34 34 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 3 18 18 4 13 13 5 5 6 6 4 7 7 8 9 9 10 20 20 10 11 11 8 12 12 14 15 15 16 17 17 18 19 19 17 31 31 21 25 29 25 29 29 22 23 24 23 24 24 26 27 28 27 28 28 30 32 34 32 34 34 33 39 46 39 46 46 35 36 45 36 45 45 37 38 42 38 42 42 40 41 42 41 42 42 39 43 44 43 44 44 109.892 127.5611 122.546 106.4147 118.7064 134.8785 106.0432 104.09 137.8152 118.093 113.5548 123.533 122.9105 119.1759 120.7938 120.0302 119.1122 115.6345 125.2155 121.9332 119.5096 118.5572 118.7739 121.426 119.7997 121.488 116.8675 121.6442 119.3514 121.5749 119.0735 124.2543 117.6542 118.0913 111.0254 122.0987 126.8662 111.2527 114.3001 105.004 112.1442 105.9761 107.4759 108.0573 108.6128 108.088 110.9749 110.7831 110.2269 108.2272 108.9334 108.7195 109.7778 110.569 110.5578 105.6793 112.6152 110.6408 110.3994 109.3844 108.0934 112.5186 113.493 108.3571 109.2574 105.1414 107.6162 112.5317 112.2664 108.6867 109.3706 105.852 107.8241 109.3952 111.8387 111.4964 106.2495 108.4901 109.1837 109.9532 111.4372 112.3184 105.9871 107.7257 109.1577 112.3692 108.6463 110.185 108.9954 109.94 106.5166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 3 3 18 18 2 18 2 2 3 3 1 1 13 13 1 1 4 4 1 1 2 2 6 6 2 2 5 5 3 3 4 4 4 4 9 9 5 5 20 20 5 5 5 10 10 10 6 6 11 11 2 2 14 14 13 13 16 16 15 15 19 19 1 1 1 17 17 17 7 7 7 25 25 25 29 29 29 7 7 7 21 21 21 29 29 29 18 18 18 30 30 30 34 34 34 18 18 18 30 30 30 32 32 32 31 31 31 33 33 33 46 46 46 31 31 31 35 35 35 45 45 45 34 34 34 37 37 37 38 38 38 32 32 32 40 40 40 41 41 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 39 39 2 2 2 2 3 3 18 18 18 18 4 4 4 4 13 13 13 13 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 20 20 20 20 20 20 10 10 10 10 15 15 15 15 17 17 17 17 18 18 18 18 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 39 39 39 39 39 39 39 39 39 36 36 36 36 36 36 36 36 36 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 42 4 13 4 13 5 5 17 31 17 31 5 6 5 6 14 15 14 15 4 7 3 7 3 7 8 9 8 9 10 20 10 20 10 11 10 11 8 12 8 12 21 25 29 21 25 29 7 12 7 12 16 17 16 17 18 19 18 19 1 31 1 31 30 32 34 30 32 34 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 33 39 46 33 39 46 33 39 46 35 36 45 35 36 45 35 36 45 40 41 42 40 41 42 40 41 42 37 38 42 37 38 42 37 38 42 39 43 44 39 43 44 39 43 44 36 43 44 36 43 44 36 43 0.7503 -179.0473 -179.5855 0.617 -0.6882 179.6275 -1.1541 179.9045 178.4714 -0.47 -0.511 178.9607 179.2384 -1.2899 -179.9032 0.3085 0.3709 -179.4174 0.3533 -179.1928 0.0993 179.6487 -179.4986 0.0508 -179.3139 0.577 0.1053 179.9962 179.1839 1.3024 -0.3205 -178.2021 0.0084 -179.9942 -179.8833 0.1141 0.4223 -179.792 178.0844 -2.1299 84.8662 -146.8634 -29.3378 -92.8683 35.4021 152.9277 -0.2764 179.9343 179.7262 -0.0631 179.5991 -0.5497 -0.1889 179.6623 -0.077 179.7479 179.7746 -0.4005 0.862 179.7411 -178.9621 -0.083 59.5869 -179.8078 -58.7147 -119.178 1.4273 122.5204 63.3699 -176.1605 -56.5708 -66.0492 54.4204 174.0101 176.9659 -62.5644 57.0253 170.9371 -69.7495 50.7952 -61.2459 58.0675 178.6122 54.8362 174.1496 -65.3057 -50.3877 74.3287 -166.2044 67.4695 -167.8141 -48.3472 -172.9243 -48.2079 71.2589 50.3483 -73.5613 167.2525 -65.6715 170.4189 51.2327 174.0842 50.1747 -69.0116 -67.3031 175.4816 52.6417 59.1529 -58.0623 179.0978 172.808 55.5927 -67.2472 63.3201 -179.2488 -56.6807 -62.3325 55.0986 177.6667 -176.9896 -59.5584 63.0096 59.386 -61.3009 -177.643 -61.147 178.166 61.824 -176.535 62.7781 -53.564 -57.0947 63.391 179.7968 64.136 -175.3784 -58.9726 178.7905 -60.7239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.399600 0.000000 1.400564 2.292245 0.000000 2.284051 1.452312 2.287879 0.000000 2.187930 2.246762 1.337836 1.396794 0.000000 3.671354 2.654203 3.566324 1.392396 2.391969 0.000000 3.522260 3.581806 2.393107 2.437821 1.378346 2.802278 0.000000 4.581825 3.835470 4.063888 2.402240 2.729330 1.393110 2.395860 0.000000 4.273023 3.023577 4.443351 2.158118 3.385813 1.083505 3.885598 2.150711 0.000000 4.545527 4.216528 3.633329 2.811635 2.382843 2.440616 1.385566 1.398280 3.416112 0.000000 5.620383 4.767450 5.146711 3.383113 3.812216 2.144702 3.370691 1.082939 2.468784 2.139083 0.000000 5.561557 5.296544 4.540584 3.894130 3.375981 3.413010 2.157931 2.152313 4.296472 1.082779 2.454100 0.000000 2.404742 1.395551 3.597332 2.630015 3.633815 3.469248 4.943170 4.814792 3.407488 5.438276 5.599997 6.519377 0.000000 3.401181 2.168510 4.460542 2.988281 4.230564 3.398805 5.422017 4.791894 2.999823 5.661922 5.404251 6.715853 1.083864 0.000000 2.694103 2.369795 4.084073 3.796463 4.520594 4.801319 5.892673 6.107100 4.793167 6.585606 6.944053 7.666167 1.385777 2.161286 0.000000 3.778666 3.360625 5.169166 4.733885 5.564758 5.596642 6.927559 6.951884 5.416766 7.544253 7.712198 8.627027 2.138287 2.486450 1.085191 0.000000 2.300216 2.752185 3.632106 4.162747 4.458341 5.403679 5.814633 6.564858 5.646249 6.757791 7.518248 7.804570 2.435163 3.424137 1.404214 2.151841 0.000000 1.388628 2.501348 2.445905 3.643694 3.517144 5.014704 4.787817 5.969438 5.516969 5.896805 7.003055 6.886352 2.919062 4.002899 2.480682 3.441348 1.402028 0.000000 3.300371 3.836410 4.553083 5.246822 5.484251 6.485891 6.820668 7.649038 6.697636 7.812519 8.603176 8.848830 3.394584 4.290962 2.136402 2.435289 1.085256 2.139252 0.000000 4.139065 4.619846 2.762957 3.734850 2.413697 4.269833 1.472911 3.788763 5.353222 2.538295 4.669715 2.813663 6.015389 6.643746 6.758813 7.834425 6.394585 5.160988 7.293697 0.000000 4.589939 5.170991 3.296055 4.416097 3.165224 4.983496 2.454474 4.540073 6.027569 3.365368 5.373729 3.545133 6.521608 7.184839 7.173800 8.238884 6.721654 5.466296 7.558612 1.500802 0.000000 5.272902 5.628330 4.053390 4.691357 3.621386 4.980518 2.703316 4.329137 5.979266 3.174509 5.003028 3.135956 6.948978 7.487274 7.733117 8.771762 7.430866 6.260967 8.316865 2.109225 1.088130 0.000000 5.285615 6.039456 3.973112 5.389825 4.071730 6.023496 3.383834 5.560746 7.079173 4.317029 6.375954 4.367698 7.385292 8.117178 7.919163 8.990454 7.314895 5.985820 8.063535 2.116794 1.088745 1.793749 0.000000 3.893711 4.556066 2.760123 4.033658 2.876253 4.792572 2.649339 4.638175 5.779237 3.698432 5.554276 4.131503 5.838023 6.558145 6.386832 7.433304 5.892202 4.671402 6.697084 2.109688 1.088223 1.791254 1.785737 0.000000 5.476960 5.879727 4.117859 4.867646 3.662498 5.141993 2.489671 4.355670 6.199277 2.990835 5.021324 2.763698 7.261861 7.817123 8.059631 9.125339 7.722116 6.490735 8.613076 1.490629 2.482119 2.752575 2.668723 3.402917 0.000000 5.997630 6.595631 4.609630 5.725309 4.426361 6.137281 3.398597 5.419572 7.207043 4.052614 6.104832 3.815667 7.981715 8.625232 8.652144 9.730560 8.156908 6.846900 8.966738 2.102601 2.713413 3.137751 2.443043 3.660018 1.088212 0.000000 6.137617 6.382589 4.808718 5.221331 4.146540 5.252396 2.811766 4.244573 6.270417 2.869776 4.729782 2.290782 7.751011 8.207633 8.655943 9.707778 8.425860 7.239424 9.359682 2.111376 2.698704 2.519939 2.968690 3.706025 1.087917 1.780156 0.000000 5.522044 5.822776 4.259768 4.799740 3.729782 5.001325 2.664014 4.237163 6.008391 3.015001 4.857995 2.840856 7.155040 7.658840 7.984928 9.022711 7.721745 6.562562 8.624091 2.108420 3.412071 3.714492 3.671166 4.203157 1.087594 1.788491 1.788127 0.000000 3.678879 4.405414 2.294791 3.797159 2.414559 4.596384 2.000736 4.371204 5.657252 3.270674 5.333771 3.696640 5.775573 6.521232 6.351396 7.433508 5.829632 4.530496 6.658705 1.025411 2.037404 2.928253 2.374502 2.330249 2.047310 2.331440 2.940634 2.405847 0.000000 2.959516 4.293867 2.981416 4.983922 4.265605 6.336337 5.135375 6.946768 7.065122 6.453323 8.019947 7.252733 5.017557 6.074690 4.646052 5.533019 3.455146 2.310530 3.725960 4.904787 5.296968 6.316591 5.426190 4.751177 5.958666 5.975178 6.910295 6.013757 3.971692 0.000000 2.653592 3.992721 3.021215 4.885385 4.336860 6.276364 5.361144 7.019096 6.926097 6.649981 8.093610 7.518477 4.558287 5.642072 4.026024 4.875287 2.723557 1.640712 2.919086 5.277542 5.418388 6.368702 5.643520 4.658071 6.520888 6.613795 7.370017 6.697586 4.474167 1.242779 0.000000 4.035997 5.229678 4.631436 6.319672 5.922321 7.706898 6.992985 8.556543 8.245669 8.264351 9.618838 9.150631 5.447873 6.500218 4.538148 5.106718 3.137031 2.729217 2.718410 6.899517 6.967372 7.918197 7.107953 6.167087 8.113093 8.133534 8.981676 8.274336 6.072586 2.377568 1.639488 0.000000 4.279660 5.322935 5.060364 6.521042 6.285502 7.881422 7.434299 8.825597 8.325953 8.649498 9.864749 9.578219 5.336840 6.338724 4.289428 4.709270 2.965361 2.934379 2.334898 7.470998 7.711117 8.656255 7.915400 6.946411 8.645643 8.725267 9.544541 8.680862 6.622005 2.775633 2.298185 1.100684 0.000000 3.262848 4.577008 3.167002 5.184952 4.407791 6.504225 5.188615 7.050437 7.258695 6.502116 8.115041 7.259269 5.345882 6.387909 5.022246 5.913405 3.859045 2.706468 4.134028 4.858248 4.552521 5.471762 4.652416 3.694316 6.153314 6.142395 6.887331 6.592076 4.196190 2.372759 1.650434 2.663185 3.644773 0.000000 2.955373 4.182830 2.481802 4.510823 3.589020 5.752038 4.223268 6.157795 6.585340 5.524310 7.209064 6.236407 5.167255 6.150979 5.135091 6.117825 4.177262 2.902118 4.692885 3.860464 3.475737 4.377812 3.665909 2.597629 5.200921 5.254345 5.868340 5.714968 3.312955 2.756219 2.307420 3.642933 4.531191 1.099680 0.000000 4.000851 5.103266 4.203059 5.844959 5.302906 7.105874 6.152594 7.755802 7.736146 7.355531 8.775765 8.140387 5.618508 6.595417 5.150897 5.884810 4.070323 3.322267 4.169607 5.972029 5.422223 6.178307 5.586066 4.422481 7.345829 7.388296 7.954746 7.865075 5.467917 3.696862 2.645355 3.020580 4.018865 1.534505 2.164114 0.000000 3.553468 4.440299 3.994533 5.260259 4.951959 6.469513 5.921681 7.233449 6.995264 7.013047 8.217377 7.866941 4.818434 5.730838 4.388925 5.086098 3.504963 2.980891 3.714798 6.000587 5.507664 6.154484 5.873028 4.445570 7.450778 7.649459 7.991868 7.929029 5.597658 4.042602 2.891955 3.373958 4.194241 2.164880 2.506397 1.100287 0.000000 4.770169 5.810757 4.753301 6.369055 5.734852 7.540282 6.402266 8.053650 8.212341 7.562144 9.037936 8.251503 6.416701 7.342852 6.076938 6.819244 5.089154 4.295473 5.237845 6.094324 5.287628 5.952220 5.355863 4.303074 7.426024 7.405239 7.937294 8.075441 5.707828 4.543670 3.618421 4.040186 5.074517 2.195417 2.497007 1.099798 1.759945 0.000000 4.667080 5.718600 5.375923 6.871786 6.596460 8.218351 7.699811 9.127807 8.677465 8.917979 10.163807 9.822385 5.765863 6.755189 4.759260 5.170809 3.481501 3.383206 2.904795 7.672699 7.494533 8.349769 7.672375 6.560812 8.996744 9.049391 9.764631 9.278327 6.965986 3.711509 2.658188 1.538512 2.166921 3.024720 4.035147 2.544818 2.781344 3.485798 0.000000 4.346986 5.189469 5.272917 6.437955 6.376204 7.729694 7.575097 8.745053 8.075774 8.695883 9.741763 9.655260 5.035016 5.955975 3.960410 4.265864 2.843830 3.104199 2.231617 7.752134 7.608460 8.383205 7.933257 6.626190 9.140633 9.319859 9.852350 9.392494 7.125623 4.105332 2.952686 2.174308 2.495581 3.428921 4.274731 2.793671 2.578927 3.761599 1.098630 0.000000 5.701580 6.714856 6.441928 7.916653 7.671339 9.259908 8.780838 10.199675 9.680128 10.004407 11.232382 10.910486 6.645458 7.598460 5.524727 5.777252 4.296296 4.373919 3.520112 8.726736 8.545730 9.413439 8.671481 7.622397 10.022469 10.030941 10.813550 10.288109 7.989225 4.542500 3.619721 2.193454 2.511308 4.024880 5.072996 3.485630 3.767889 4.299662 1.099147 1.755074 0.000000 4.981097 6.089911 5.397700 7.035123 6.585566 8.343689 7.523209 9.100383 8.898888 8.753773 10.131055 9.571286 6.363514 7.349926 5.587971 6.128134 4.381804 3.952427 4.086429 7.332291 6.868677 7.672078 6.949754 5.905065 8.664285 8.640718 9.346923 9.116935 6.720447 4.128516 3.062065 2.549986 3.492471 2.534177 3.480522 1.531383 2.150466 2.159062 1.531581 2.139469 2.158418 0.000000 5.647758 6.865565 5.878090 7.727770 7.119763 9.055577 7.944433 9.715905 9.688134 9.235343 10.765269 9.986624 7.250469 8.271334 6.496642 7.073228 5.213350 4.633037 4.896089 7.558650 7.061121 7.921035 6.972633 6.184398 8.791024 8.630914 9.513757 9.270571 6.889352 4.255628 3.418268 2.810860 3.803656 2.770386 3.755339 2.152111 3.054499 2.492365 2.156794 3.048305 2.483356 1.099774 0.000000 5.732828 6.708643 6.220786 7.673667 7.326055 8.924700 8.270145 9.713637 9.410797 9.436887 10.708915 10.256674 6.857652 7.771116 6.050880 6.469770 4.978860 4.748345 4.620696 8.140528 7.560846 8.275146 7.671517 6.552541 9.507571 9.511625 10.121407 10.008276 7.608183 5.193918 4.077548 3.496774 4.315549 3.485853 4.311374 2.170123 2.497602 2.455320 2.167185 2.462859 2.464123 1.097482 1.760751 0.000000 4.210074 5.566162 3.918194 6.082343 5.156997 7.383702 5.760820 7.811686 8.198463 7.115652 8.876553 7.774139 6.381074 7.433746 6.029305 6.903484 4.798245 3.638913 4.958165 5.166268 4.802286 5.779645 4.647744 4.090360 6.303566 6.100012 7.082544 6.781372 4.437832 2.601754 2.259362 2.944023 3.975915 1.102287 1.756857 2.145983 3.059246 2.502184 3.409325 4.079966 4.236044 2.773823 2.554243 3.755989 0.000000 4.854731 6.131379 5.221597 7.111967 6.551337 8.504018 7.494019 9.249503 9.116995 8.821892 10.325962 9.638096 6.461902 7.526070 5.603016 6.182076 4.200922 3.648453 3.786756 7.198039 7.232827 8.238368 7.209814 6.512719 8.303712 8.181187 9.216771 8.486426 6.310555 2.585542 2.244554 1.101287 1.748594 2.957110 3.978547 3.449571 4.071048 4.312746 2.146020 3.060514 2.470576 2.824564 2.639636 3.803155 2.813403 0.000000 0.4622219 0.1965265 0.1502053 1 -893.200851973 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= 1.53D+02 6.39D+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= 1.45D+01 3.53D-01. 138 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 3.39D-01 1.05D-01. 138 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 4.00D-03 1.11D-02. 138 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 3.90D-05 7.02D-04. 138 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 2.85D-07 3.29D-05. 135 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 1.92D-09 3.15D-06. 52 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 1.09D-11 1.98D-07. 3 vectors produced by pass 8 Test12= 4.47D-14 1.00D-09 XBig12= 6.54D-14 1.49D-08. 2 vectors produced by pass 9 Test12= 4.47D-14 1.00D-09 XBig12= 4.12D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 1020 with 141 vectors. Isotropic polarizability for W= 0.000000 291.59 Bohr**3. 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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 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|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 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 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|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 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 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|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10463 0.88441 0.24988 0.17544 0.19293 0.76749 0.54823 0.43870 0.48054 0.46029 0.11059 0.05329 0.36631 0.47973 -0.00883 0.27917 0.04453 0.00866 0.01461 0.01689 0.03084 0.04171 1.10431 0.88475 0.21688 0.24181 0.18663 0.75001 0.51212 0.53542 0.47759 0.37127 0.18439 0.17196 0.37057 -0.75338 -0.06847 -0.14779 -0.01602 0.00559 0.00835 0.01507 0.01647 0.02862 1.08452 0.90855 0.28395 0.32590 0.35846 0.99589 0.62712 0.69735 0.74664 0.86643 0.36117 0.48881 0.59491 -0.13151 -0.12976 -0.09209 -0.06611 0.00215 0.00313 0.00215 0.00591 0.00400 1.10436 0.88467 0.23624 0.22696 0.17907 0.75709 0.53036 0.52744 0.45993 0.38593 0.17996 0.19268 0.34762 -0.79627 -0.25464 -0.05933 -0.06531 0.00591 0.01411 0.00996 0.02759 0.01888 1.10444 0.88450 0.19985 0.25235 0.18495 0.76077 0.47654 0.55263 0.46979 0.39883 -0.04993 0.14705 0.32655 0.24624 -0.04523 0.36808 0.04491 0.01073 0.02697 0.01456 0.03572 0.03645 1.10443 0.88469 0.23033 0.23510 0.17081 0.75532 0.52543 0.52816 0.43525 0.46624 0.17404 0.21835 0.33962 0.16422 -0.03957 0.15958 0.04811 0.00481 0.01063 0.00570 0.02067 0.01722 1.10435 0.88468 0.24441 0.18622 0.20950 0.74491 0.54308 0.45682 0.51585 0.42241 0.20000 0.04807 0.38863 0.20689 -0.15946 0.18236 -0.02897 0.00727 0.01377 0.01057 0.02456 0.02822 1.10439 0.88476 0.23012 0.23130 0.17652 0.75188 0.52193 0.52258 0.44790 0.44551 0.26971 0.15110 0.36825 0.26278 0.06895 -0.04089 0.01021 0.00395 0.00514 0.01115 0.02066 0.01678 0.27081 0.49373 0.02153 -0.02254 0.00503 0.01407 0.00574 1.10437 0.88470 0.22647 0.23603 0.17840 0.75057 0.51391 0.53113 0.45006 0.46327 0.18621 0.21964 0.35775 0.03485 -0.02483 0.08612 -0.00828 0.00552 0.00908 0.00824 0.01512 0.01968 0.27170 0.49093 0.01213 -0.05084 0.01355 0.00470 0.00661 0.27075 0.49083 0.03809 -0.02211 0.01006 0.00946 0.00631 1.10437 0.88472 0.23336 0.22783 0.17963 0.74902 0.52428 0.51819 0.45197 0.47081 0.19925 0.20208 0.36969 0.21873 0.05246 0.08209 0.04105 0.00427 0.00832 0.00858 0.01617 0.02177 0.27180 0.49810 0.04450 -0.01816 0.00827 0.01018 0.00671 1.10442 0.88471 0.23312 0.23057 0.17336 0.75333 0.52314 0.52109 0.43901 0.44681 0.16693 0.25055 0.36529 0.06228 0.11199 0.02083 0.00720 0.00516 0.01083 0.00475 0.02019 0.01790 0.27286 0.49626 0.03327 -0.05462 0.00544 0.01311 0.00591 1.10446 0.88467 0.22684 0.23616 0.16988 0.75566 0.51787 0.52715 0.42999 0.46702 0.27165 0.17214 0.37141 -0.20468 0.15756 -0.12709 0.04210 0.00398 0.00448 0.01041 0.02048 0.01983 1.10462 0.88449 0.22792 0.24224 0.15026 0.76587 0.52491 0.55364 0.38862 0.53348 0.20437 0.19325 0.31391 0.17525 -0.22685 -0.09413 -0.02416 0.00472 0.00929 0.01041 0.02447 0.01187 0.27416 0.48242 0.06269 -0.00981 0.01417 0.00445 0.00621 1.09542 0.89598 0.26512 0.25585 0.26255 0.85799 0.61532 0.60412 0.61224 0.68613 0.41709 0.38190 0.41364 -0.33704 -0.00470 -0.02402 -0.01480 0.00602 0.01004 0.00787 0.00809 0.00685 1.10441 0.88475 0.22537 0.22686 0.18260 0.74464 0.53447 0.53551 0.45515 0.52623 0.30551 0.32423 0.18244 0.13366 -0.01407 0.01205 -0.00927 0.01209 0.01611 0.00919 0.00640 0.01103 0.27038 0.47162 -0.00125 -0.00587 0.00865 0.00459 0.00846 0.27010 0.47322 0.01017 0.00300 0.00622 0.01245 0.00333 0.26875 0.45783 -0.00310 0.02051 0.01002 0.00803 0.00445 1.10438 0.88483 0.20548 0.20761 0.22424 0.73994 0.49696 0.50162 0.53197 0.53794 0.24403 0.26727 0.30387 0.09680 -0.01561 0.00950 -0.02974 0.00750 0.01446 0.00971 0.00714 0.01627 0.27009 0.47028 0.00405 0.00801 0.00538 0.01128 0.00523 0.27096 0.47027 0.01747 0.00318 0.00931 0.00467 0.00809 0.26962 0.46746 -0.00513 -0.00768 0.00578 0.00523 0.01087 0.26285 0.36829 -0.06716 -0.07244 0.01697 0.00728 0.01329 0.25950 0.53752 0.34927 -0.06628 0.00263 0.00303 0.00527 1.13188 0.85507 0.16743 0.15850 0.16566 0.58753 0.37427 0.36531 0.37728 0.12493 0.14471 0.10212 0.16743 0.23572 0.00502 0.00802 0.10998 0.01929 0.01864 0.02397 0.01936 0.02877 1.10437 0.88494 0.22851 0.20545 0.19912 0.72934 0.54167 0.48712 0.47847 0.50774 0.37403 0.35258 0.28138 0.04451 -0.02387 0.01534 0.01563 0.00615 0.01027 0.01476 0.00654 0.00853 0.27311 0.48803 0.11266 -0.01461 0.00636 0.00871 0.00791 1.10439 0.88492 0.20224 0.21372 0.21527 0.73268 0.48258 0.50378 0.51552 0.49609 0.29901 0.37991 0.31555 -0.01535 -0.02699 -0.02509 -0.07906 0.01010 0.01063 0.00810 0.00916 0.00890 0.27515 0.48763 0.16626 0.07115 0.01147 0.00590 0.00612 1.10436 0.88500 0.20862 0.21274 0.21123 0.73405 0.50690 0.50523 0.50397 0.47636 0.23956 0.32488 0.30866 -0.01453 -0.03313 0.02486 -0.00302 0.01072 0.01099 0.01667 0.01158 0.01139 0.27398 0.48541 0.08914 0.00267 0.00603 0.01001 0.00513 0.27521 0.49385 0.08348 -0.02281 0.00453 0.00791 0.00891 1.10437 0.88499 0.21239 0.20875 0.21138 0.73408 0.50318 0.50059 0.51339 0.47421 0.33640 0.29151 0.23275 -0.08039 0.04071 -0.06470 -0.02227 0.01378 0.00974 0.01536 0.01379 0.00832 0.27507 0.48526 0.11225 0.01796 0.00613 0.00997 0.00560 0.27506 0.49233 0.08081 -0.02364 0.01141 0.00501 0.00498 1.10435 0.88500 0.21000 0.21205 0.21225 0.73647 0.50615 0.50851 0.50797 0.46723 0.26516 0.29651 0.29154 0.24305 -0.00115 -0.00341 0.03093 0.00990 0.01409 0.01188 0.01082 0.01283 0.27375 0.48852 0.07876 0.01048 0.00586 0.00987 0.00545 0.27476 0.49266 0.07502 -0.00723 0.00665 0.00542 0.00944 0.27270 0.49128 0.10186 -0.00937 0.00593 0.01016 0.00646 0.27263 0.48928 0.09695 -0.01246 0.00752 0.00944 0.00571 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 O C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H -0.740038 0.903832 0.062431 1.086789 -0.446742 -0.459155 -0.234132 -0.464674 0.211628 -0.248024 0.251207 0.196618 -0.568634 0.178600 -0.353461 0.227772 -0.061993 0.021526 0.165709 -0.021666 -0.409351 0.243419 0.221512 0.233499 -0.366138 0.225680 0.216045 0.253844 0.470926 -0.090948 -0.190890 -0.472569 0.117816 -0.246058 -0.023677 -0.257106 0.127632 0.148932 -0.142309 0.087740 0.154044 -0.532137 0.127312 0.143273 0.120973 0.130942 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 10 13 15 17 18 20 21 25 31 32 34 36 39 42 C C O C C C C C C C C C C N C C B C C C C C -0.740038 0.903832 0.062431 1.086789 -0.446742 -0.247527 -0.234132 -0.213466 -0.051406 -0.390035 -0.125689 0.103715 0.021526 0.449260 0.289080 0.329432 -0.281837 -0.223811 -0.148762 0.019458 0.099476 -0.261552 -0.00000 361.366 -22.387 315.191 -26.063 1.460 198.205 313.232 -12.096 302.055 -25.377 -5.348 205.743 -5.3570 -0.0005 -0.0005 0.0001 7.0397 16.7621 23.7981 47.5061 60.2925 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 22.3563 47.1568 59.9796 75.5086 91.2237 98.3337 140.8842 158.7952 188.1923 197.6924 236.7808 240.7907 283.4652 288.2591 289.9670 308.0703 310.3026 336.0936 358.0908 375.0581 410.4255 429.4585 445.6742 469.3943 488.3910 527.7489 562.5941 579.2745 581.4857 589.0795 619.3771 638.7408 670.8946 698.0309 724.8752 731.9605 749.3448 769.8937 775.3550 789.3848 803.5389 805.4988 836.6089 844.5399 858.4388 885.6071 895.0278 905.1852 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