Gaussian 16 GINC-IRENE5244 PENASFRA tbu_indenoPy_prot AS64L-G16RevC.02 12-Feb-2024 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=300 265.0316999999999 1 1 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s21;/rC:1.9978,1.8603,.0396;1.1097,.7633,-.0284;-.2931,.8759,-.086;-.7322,2.2115,-.073;.1228,3.3067,-.0116;1.5075,3.1489,.0468;-1.7967,2.4069,-.1093;-.2986,4.307,-.0063;2.1685,4.007,.0984;3.4386,1.4089,.1043;3.9348,1.7488,1.0184;4.0245,1.7791,-.7424;1.9505,-.417,-.0108;3.3129,-.0878,.0711;2.4748,-2.705,-.028;4.2483,-1.0933,.1067;3.816,-2.4312,.0575;2.0707,-3.7067,-.0728;5.3072,-.8692,.1718;4.5246,-3.2473,.0849;1.5786,-1.6978,-.0592;-1.3709,-.3677,-.1194;-2.3898,-.2816,-1.4496;-2.868,-1.6907,-1.8514;-3.464,-2.1684,-1.0715;-3.4884,-1.6471,-2.7585;-2.0171,-2.3472,-2.0638;-1.609,.2587,-2.6623;-1.333,1.3101,-2.5412;-.6813,-.3069,-2.8156;-2.2034,.1761,-3.5835;-3.6496,.5845,-1.2797;-4.2378,.598,-2.2089;-4.302,.2007,-.4901;-3.4162,1.6252,-1.0373;-1.9897,-.5799,1.4207;-3.0164,-1.7208,1.4766;-3.3033,-1.9363,2.5162;-3.9328,-1.4734,.9337;-2.6122,-2.6429,1.0449;-.8412,-.9732,2.3692;-.3911,-1.9287,2.0742;-.0486,-.2166,2.3857;-1.2015,-1.0914,3.4009;-2.6517,.6723,2.0217;-3.0775,.4469,3.01;-1.9307,1.4836,2.159;-3.4632,1.0519,1.3951;.5455,-1.8411,-.1443; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indenoPy_prot.log nprocshared=128 mem=30GB chk=tbu_indenoPy_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 tbu_indenoPy_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 49 23 36 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4131 1.3788 1.5112 1.4085 1.4492 1.4059 1.646 1.3908 1.0828 1.3949 1.0854 1.0843 1.0941 1.0942 1.5023 1.404 1.3346 1.3739 1.3715 1.081 1.3486 1.4068 1.0843 1.0812 1.0465 1.6778 1.6733 1.5413 1.5402 1.5383 1.0916 1.0997 1.0955 1.0937 1.0972 1.0994 1.0998 1.0938 1.0938 1.5359 1.5406 1.5387 1.0998 1.0935 1.0955 1.0967 1.0959 1.0992 1.0994 1.094 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 49 49 23 36 36 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1526 111.6789 128.1678 124.4627 105.4861 130.0486 112.7455 126.339 120.8901 123.8106 118.5643 117.6248 121.5373 119.1586 119.3039 117.2906 121.5401 121.1691 112.051 112.104 102.5229 107.3714 111.4595 111.3887 111.8835 128.2797 119.8367 108.4274 132.1929 119.3797 123.5796 120.142 116.2783 119.072 121.0096 119.9184 119.5088 119.4571 121.034 122.0598 114.1727 123.7536 112.0247 108.621 120.7714 110.3809 109.5328 116.0224 105.8276 106.8213 107.7344 112.5306 110.7236 110.9421 107.3732 107.4765 107.5758 112.2111 110.9608 111.0527 107.3173 107.5407 107.5396 110.5889 111.7558 112.6699 107.1733 106.8432 107.5211 112.0211 108.8658 114.5466 106.636 107.62 106.7385 110.7545 111.969 111.3655 107.1571 107.6848 107.6993 111.2716 111.8512 111.1582 107.9816 107.061 107.2906 110.5401 111.6495 112.2108 107.1317 107.3931 107.6752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 3 3 3 23 23 23 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 23 36 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 49 15 49 17 19 17 19 16 20 16 20 13 49 13 49 15 20 15 20 24 28 32 24 28 32 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.3036 -179.7648 179.4 -0.0611 0.1553 -179.9955 -179.4945 0.3548 -119.7712 119.4188 -0.1471 59.9029 -60.9072 179.5269 0.1814 -177.9831 179.503 1.3385 0.2711 -179.8559 -179.1485 0.7245 0.0699 -179.7113 178.347 -1.4341 -124.1453 99.9092 57.8273 -78.1183 -0.2058 179.9701 179.5772 -0.2468 0.0835 -179.7663 179.9073 0.0575 0.3059 -179.6447 120.3415 -59.609 -119.758 60.2915 -0.3725 179.5855 179.7424 -0.2996 -179.6609 1.6456 0.2032 -178.4903 -179.9365 0.059 0.1173 -179.8872 179.8053 -0.1232 -0.2619 179.8096 0.08 178.6464 -179.9824 -1.4161 0.1588 -179.9139 -179.8368 0.0906 152.1835 36.0461 -86.1534 -77.8938 165.9688 43.7693 179.5975 -62.7208 56.6628 48.2065 165.8882 -74.7281 63.1745 -176.6546 -57.2822 -178.3976 -58.2267 61.1457 -63.7858 56.385 175.7575 -68.6194 51.4284 170.9833 172.3904 -67.5618 51.9931 58.4077 178.4555 -61.9896 178.6083 -62.0832 59.1134 -57.8549 61.4536 -177.3498 55.4632 174.7717 -64.0317 172.0199 -68.4397 52.2127 53.0149 172.5552 -66.7923 -61.2076 58.3328 178.9852 -62.5688 58.298 178.2039 58.4719 179.3386 -60.7554 173.2917 -65.8415 54.0644 177.2241 -63.6216 57.3701 51.9462 171.1005 -67.9077 -62.2078 56.9464 177.9382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 67 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00281 0.00309 0.00392 0.00455 0.00494 0.00699 0.00852 0.01215 0.01365 0.01468 0.01669 0.01815 0.01905 0.01995 0.02141 0.02178 0.02201 0.02214 0.02217 0.02241 0.02298 0.02335 0.02394 0.02449 0.02459 0.02698 0.03085 0.04251 0.04667 0.04877 0.05032 0.05071 0.05169 0.05224 0.05330 0.05397 0.05453 0.05539 0.05555 0.05623 0.05724 0.05788 0.05885 0.06628 0.07188 0.07347 0.08489 0.08911 0.09596 0.12929 0.12963 0.14547 0.15023 0.15229 0.15564 0.15585 0.15716 0.15861 0.15924 0.15978 0.15993 0.16004 0.16011 0.16019 0.16027 0.16075 0.16132 0.16181 0.16183 0.16297 0.16306 0.16445 0.16684 0.16844 0.17157 0.17444 0.17973 0.18633 0.19771 0.21609 0.21860 0.22135 0.22313 0.23007 0.23942 0.24428 0.24577 0.25173 0.27147 0.27955 0.28453 0.28685 0.28962 0.29944 0.30254 0.30589 0.30768 0.33169 0.33681 0.33691 0.33734 0.33761 0.33770 0.33862 0.33905 0.34042 0.34140 0.34259 0.34320 0.34339 0.34342 0.34437 0.34460 0.34503 0.34768 0.35150 0.35252 0.35358 0.35470 0.35480 0.35746 0.35857 0.35941 0.36067 0.37940 0.38407 0.38864 0.41384 0.42711 0.43434 0.44979 0.45791 0.46156 0.47691 0.48388 0.50030 0.52106 0.54204 0.55385 0.64280 -6.10538996e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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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1.91665 1.87850 1.86378 1.87867 1.89830 1.95486 1.96441 1.86657 1.88410 1.89182 0.01886 -3.10553 -3.14136 0.01744 -0.00483 3.13257 -3.12431 0.01310 -2.11189 2.06481 -0.02247 1.00917 -1.09731 3.09860 -0.01380 -3.11357 3.10582 0.00605 -0.00473 3.11632 -3.12706 -0.00602 -0.00445 3.13814 3.09864 -0.04196 -1.76282 1.37429 1.42171 -1.72437 0.01818 -3.13280 -3.12440 0.00781 -0.01305 3.13272 3.13796 0.00054 0.01884 -3.10974 2.11414 -1.01445 -2.07529 1.07931 -0.00966 3.12067 -3.13320 -0.00286 -3.10923 0.03281 0.01042 -3.13072 3.12220 -0.01419 -0.00520 -3.14159 -3.14070 0.00178 0.00104 -3.13966 -0.00956 3.13159 3.13217 -0.00986 0.00611 -3.13638 -3.14064 0.00006 1.63609 -0.37976 -2.56729 -1.50050 2.76684 0.57930 -2.43218 -0.22112 1.78054 0.70443 2.91550 -1.36603 1.06876 3.13397 -1.10099 -3.12409 -1.05888 0.98935 -1.10511 0.96010 3.00832 -1.15932 0.95381 3.04775 -3.13593 -1.02280 1.07114 1.11320 -3.05686 -0.96292 -3.05758 -0.96670 1.16151 -1.02833 1.06255 -3.09243 0.98775 3.07863 -1.07635 -2.99579 -0.89689 1.23296 1.02454 3.12343 -1.02991 -0.99263 1.10627 -3.04707 -1.18902 0.93234 3.01798 1.09831 -3.06352 -0.97788 3.14139 -1.02044 1.06520 -2.98948 -0.93015 1.20675 1.13282 -3.09104 -0.95414 -0.89701 1.16232 -2.98397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001173 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.446982e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 49 23 36 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4073 1.3831 1.5068 1.4036 1.4524 1.397 1.5821 1.3944 1.0851 1.3901 1.084 1.0835 1.0938 1.0941 1.5007 1.4011 1.3415 1.3765 1.3695 1.0807 1.3539 1.4035 1.0839 1.0809 1.0142 1.5994 1.6011 1.5531 1.5401 1.5379 1.0953 1.095 1.0958 1.0936 1.0928 1.0951 1.0954 1.0903 1.093 1.5387 1.5411 1.5546 1.0952 1.0894 1.0978 1.0944 1.0925 1.0949 1.095 1.0955 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 49 49 23 36 36 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.2293 111.4038 128.3566 122.652 106.1183 131.2205 115.5261 125.9702 118.4621 122.187 119.5728 118.2401 121.3114 119.1431 119.5433 118.0811 121.1245 120.7939 112.0087 111.9889 102.5864 107.367 111.5253 111.4235 111.0533 129.8299 119.1067 108.8222 131.3484 119.8255 124.0224 120.0124 115.9652 119.1772 120.86 119.9622 119.5078 119.3365 121.1557 122.3671 120.1061 117.5267 116.9995 116.3623 126.6377 103.3599 113.1879 116.6734 107.0996 108.6597 107.3566 112.7946 109.0005 112.0667 106.7074 109.6425 106.2776 111.6663 112.3029 109.7742 107.6781 107.3643 107.8541 109.4347 113.5319 111.1512 107.2657 107.2421 107.9552 116.5003 113.978 102.0705 107.8859 109.0286 106.7511 109.7291 113.4188 112.0863 107.5212 106.1816 107.5497 112.7674 111.9399 109.8164 107.6292 106.7875 107.639 108.7646 112.0033 112.5535 106.9469 107.9514 108.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 3 3 3 23 23 23 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 23 36 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 49 15 49 17 19 17 19 16 20 16 20 13 49 13 49 15 20 15 20 24 28 32 24 28 32 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 1.0804 -177.9269 -179.9906 1.0022 -0.2774 179.4834 -179.0058 0.7549 -121.015 118.2928 -1.2961 57.805 -62.8873 177.5239 -0.7896 -178.3934 177.9425 0.3386 -0.2666 178.5472 -179.1554 -0.3415 -0.2566 179.8002 177.5377 -2.4055 -100.9993 78.7455 81.4602 -98.795 1.0428 -179.4963 -179.0133 0.4476 -0.7478 179.4906 179.7934 0.0318 1.0907 -178.1649 121.1454 -58.1102 -118.8914 61.853 -0.5637 178.7922 -179.5212 -0.1653 -178.1317 1.8975 0.6013 -179.3696 178.8894 -0.8141 -0.2985 -180.002 -179.9442 0.1049 0.0622 -179.8887 -0.5526 179.419 179.4533 -0.5751 0.3505 -179.6995 -179.9433 0.0066 93.7404 -21.759 -147.0951 -85.9747 158.5259 33.1898 -139.3479 -12.6676 102.0205 40.3687 167.0491 -78.2628 61.2311 179.5589 -63.0886 -179.0017 -60.6738 56.6786 -63.3234 55.0044 172.3568 -66.4221 54.6509 174.6257 -179.674 -58.601 61.3738 63.7834 -175.1435 -55.1688 -175.1873 -55.3897 66.5486 -58.9187 60.8789 -177.1827 56.5933 176.3909 -61.6708 -171.6531 -51.3963 70.6347 58.6994 178.9561 -59.0128 -56.8734 63.3833 -174.5856 -68.111 53.4326 172.9304 62.9364 -175.52 -56.0222 179.9958 -58.4606 61.0372 -171.3004 -53.3103 69.1245 64.8912 -177.1187 -54.6839 -51.4092 66.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 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348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88467 0.22199 0.24484 0.16453 0.76376 0.51835 0.54146 0.42441 0.41083 0.25433 0.20757 0.34341 -0.15356 0.08207 -0.10094 0.06041 0.00450 0.00932 0.01297 0.01991 0.02697 1.10434 0.88470 0.24112 0.21421 0.18659 0.74966 0.53552 0.50619 0.47680 0.40007 0.09356 0.20648 0.40185 -0.08936 -0.14844 0.00328 -0.22868 0.00479 0.01280 0.00658 0.02284 0.02711 1.10447 0.88448 0.23661 0.23904 0.15701 0.75370 0.54219 0.54514 0.40258 0.48807 0.18671 0.18334 0.34281 -0.39812 -0.19081 -0.20994 -0.04953 0.00404 0.00936 0.00958 0.01614 0.01753 1.10441 0.88464 0.23283 0.23399 0.17097 0.75250 0.52450 0.52276 0.43435 0.45867 0.26585 0.15520 0.37909 -0.24416 0.26375 0.05110 -0.05475 0.00394 0.00428 0.00898 0.02062 0.02115 1.10447 0.88461 0.23977 0.23606 0.15796 0.76102 0.53548 0.53208 0.40969 0.46130 0.15112 0.25552 0.34390 0.07787 0.02860 0.10499 0.03364 0.00373 0.01138 0.00410 0.02204 0.01796 1.10437 0.88465 0.23651 0.23468 0.17092 0.75210 0.53079 0.52773 0.44012 0.48278 0.17683 0.19176 0.35713 0.03714 0.01077 -0.09260 0.00059 0.00378 0.00657 0.00744 0.01761 0.02225 0.27279 0.48675 0.01781 -0.05275 0.01344 0.00547 0.00575 0.27132 0.48824 0.00628 -0.06128 0.00460 0.01447 0.00519 0.27053 0.49105 0.01524 -0.05158 0.01006 0.00920 0.00572 1.10426 0.88495 0.21833 0.20126 0.22398 0.74176 0.53143 0.50344 0.53728 0.38032 0.22573 0.14925 0.38343 0.42822 0.03960 -0.01138 0.06276 0.00936 0.01391 0.00807 0.01400 0.01222 0.26599 0.46759 -0.02488 -0.00267 0.00749 0.00505 0.01056 0.26567 0.46770 -0.02743 -0.01009 0.00730 0.00496 0.01083 1.10453 0.88453 0.24392 0.22308 0.16136 0.77346 0.54902 0.50983 0.42181 0.38173 0.15414 0.01772 0.31009 0.16813 -0.06511 0.26660 0.07714 0.00630 0.01177 0.02115 0.03050 0.02881 1.10440 0.88467 0.23224 0.23700 0.16920 0.76125 0.52551 0.53539 0.43740 0.42611 0.22136 0.25961 0.35292 -0.18422 -0.02804 0.01976 -0.04074 0.00451 0.00808 0.01161 0.02879 0.01892 1.10449 0.88454 0.24593 0.21837 0.16807 0.76378 0.53720 0.49897 0.42885 0.46829 0.14495 0.14458 0.32676 -0.34033 0.12201 -0.02126 0.01619 0.00538 0.01308 0.00961 0.01879 0.03078 1.10451 0.88455 0.24151 0.23949 0.15035 0.76610 0.54127 0.54081 0.39570 0.48312 0.22809 0.12674 0.30324 -0.13906 0.10919 -0.02082 0.02701 0.00374 0.00492 0.01086 0.02295 0.01762 1.10436 0.88465 0.23623 0.23721 0.16979 0.75222 0.52785 0.53590 0.44019 0.48552 0.17596 0.24805 0.35144 0.38497 0.07128 0.17092 -0.00908 0.00387 0.00782 0.00564 0.01950 0.01819 0.26864 0.48043 -0.02381 -0.05467 0.00654 0.01277 0.00519 0.26887 0.48514 -0.01062 -0.06744 0.01596 0.00412 0.00456 0.26860 0.48045 -0.01955 -0.05677 0.00717 0.01249 0.00549 1.09525 0.89579 0.26600 0.26153 0.27884 0.85073 0.60679 0.59791 0.63365 0.65166 0.34929 0.27999 0.54406 -0.35534 -0.18487 -0.04338 -0.08765 0.00253 0.00156 0.00762 0.01260 0.00926 1.13298 0.85332 0.14587 0.09493 0.20712 0.66329 0.31584 0.21278 0.42324 0.48667 0.04363 0.03472 0.07279 0.16740 0.27539 0.19854 0.70847 0.03146 0.02670 0.02262 0.01268 0.01551 1.10441 0.88505 0.20540 0.19801 0.21944 0.72058 0.50019 0.49123 0.52724 0.52029 0.28873 0.28144 0.32879 -0.23785 -0.08894 -0.05147 0.10349 0.01318 0.01182 0.01311 0.01567 0.01425 1.10433 0.88485 0.21599 0.20912 0.21531 0.73202 0.50877 0.49980 0.50767 0.52752 0.34396 0.27895 0.39012 0.14740 0.03163 -0.00100 0.06416 0.00854 0.00512 0.01386 0.01403 0.00501 0.27242 0.47384 0.04686 -0.00363 0.00500 0.00957 0.00788 0.26925 0.46573 0.02787 -0.01145 0.00619 0.00482 0.01107 0.27241 0.47579 0.03992 -0.06172 0.01222 0.00473 0.00521 1.10430 0.88490 0.21865 0.21352 0.21072 0.73384 0.51314 0.50633 0.50158 0.49086 0.34358 0.28402 0.30809 -0.00099 -0.00140 -0.00676 0.00994 0.01213 0.00708 0.00873 0.01181 0.00669 0.27229 0.48019 0.04404 -0.00113 0.00604 0.01081 0.00526 0.27259 0.47844 0.04392 -0.07198 0.01256 0.00491 0.00490 0.27168 0.47635 0.05059 -0.00622 0.00621 0.00501 0.01066 1.10429 0.88490 0.20584 0.21827 0.21939 0.73266 0.49541 0.51189 0.51417 0.49039 0.22860 0.34112 0.35944 0.21776 -0.02077 -0.00346 -0.01149 0.00844 0.00966 0.00878 0.00894 0.01039 0.27146 0.47610 0.05138 0.00284 0.00527 0.00530 0.01138 0.27359 0.48257 0.05673 0.00906 0.00537 0.00940 0.00829 0.27220 0.47821 0.04167 0.00625 0.00627 0.01022 0.00566 1.10440 0.88507 0.20238 0.20128 0.21955 0.71921 0.49547 0.49347 0.52716 0.51554 0.31400 0.29690 0.31625 -0.21938 -0.01851 -0.02031 0.15829 0.01396 0.01402 0.01029 0.01396 0.01539 1.10431 0.88484 0.21450 0.20682 0.22071 0.73386 0.50441 0.49625 0.51737 0.48298 0.32976 0.23538 0.36937 0.02572 -0.02332 -0.00724 -0.00007 0.00918 0.01014 0.00756 0.00698 0.01280 0.27072 0.47285 0.04197 -0.00359 0.00576 0.00474 0.01146 0.27322 0.47634 0.04847 -0.00034 0.00919 0.00503 0.00888 0.27300 0.49458 0.06296 0.01508 0.00893 0.00797 0.00536 1.10430 0.88486 0.21265 0.21879 0.21143 0.73389 0.50325 0.51333 0.50254 0.48357 0.28403 0.35094 0.30789 0.02675 -0.00567 -0.00015 0.04221 0.01379 0.00907 0.00471 0.00848 0.01047 0.27385 0.48831 0.05373 0.02356 0.01030 0.00718 0.00508 0.27209 0.47414 0.03506 -0.06211 0.00529 0.01233 0.00472 0.27164 0.47361 0.04580 -0.02249 0.00542 0.00554 0.01085 1.10431 0.88488 0.20937 0.21464 0.21722 0.73288 0.50012 0.50848 0.51264 0.51564 0.28219 0.31196 0.36423 0.14779 -0.01271 -0.00536 -0.00881 0.01124 0.01196 0.00253 0.01311 0.00676 0.26993 0.47295 0.04375 0.00158 0.00502 0.00503 0.01219 0.27105 0.48007 0.03741 -0.03022 0.00498 0.01242 0.00501 0.27286 0.46925 0.04323 0.01294 0.01019 0.00497 0.00780 0.26300 0.38949 0.03390 -0.22115 0.02517 0.00632 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C H H H C H H C C C C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H -0.046267 0.387994 0.725591 -0.194666 -0.377300 -0.103917 0.250737 0.271185 0.249789 -0.662147 0.270867 0.281065 -0.280504 0.014270 0.210968 -0.041887 -0.822489 0.304912 0.299407 0.302134 0.326170 -1.145960 -0.064053 -0.707141 0.188065 0.226513 0.251450 -0.360747 0.182493 0.254655 0.185725 -0.534627 0.176255 0.154994 0.179511 -0.258388 -0.342328 0.196109 0.179194 0.132122 -0.421152 0.137991 0.258490 0.209643 -0.525073 0.189558 0.219271 0.178754 0.492764 1.00000 ./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 -0.447178 -0.413307 -0.412785 -0.381646 -0.372951 -0.090472 -0.048783 -0.022646 -0.003279 -0.001362 1.284483 1.317354 1.409498 1.210970 1.259371 1.481068 1.339535 1.096790 0.481491 0.920070 8.537950196501D+02 6.5842 -3.8948 0.1517 7.6514 -86.6465 -96.1955 -132.2163 -9.1361 -0.2754 0.1592 18.3730 8.8239 -27.1969 -9.1361 -0.2754 0.1592 151.7126 -29.3163 -3.6683 61.5854 -29.8827 1.0269 -11.0470 -9.0769 2.5224 -2.1996 -3734.1941 -2031.9273 -1358.5715 -55.6100 -53.0029 -46.3492 61.7575 -60.8059 69.8748 -946.5691 -949.6588 -696.8964 16.4090 -12.8106 49.3506 0 -857.7867567 6.106E-9 6.326E-6 13.6598571,6.5603501,-20.2202072,-6.7924401,-0.2047811,0.1183628 C01 [X(C20H27B1N1)] 2.6311703 -1.5414878 0.0404367 0.000000913 -0.000007492 0.000003814 -0.000000046 0.000007490 -0.000002626 0.000000132 -0.000007444 -0.000008592 0.000002347 -0.000006957 -0.000008417 0.000007524 -0.000000181 -0.000011014 0.000005206 -0.000001788 -0.000007609 0.000005311 0.000002014 -0.000009233 0.000005213 -0.000000488 -0.000011713 0.000004351 -0.000003383 -0.000005504 0.000000810 -0.000005082 -0.000002208 -0.000001110 -0.000003636 0.000006327 0.000004174 -0.000008202 0.000005479 -0.000004244 -0.000006624 0.000013040 0.000003414 -0.000001907 0.000005133 0.000004664 -0.000005885 0.000010837 -0.000005999 -0.000007806 0.000006901 -0.000002469 -0.000002941 0.000016138 -0.000007327 0.000000579 0.000009696 -0.000002174 -0.000007944 0.000013986 -0.000003654 -0.000004504 0.000018169 -0.000001551 0.000004792 0.000004327 -0.000007644 0.000005382 -0.000002133 0.000006104 0.000004571 -0.000000503 -0.000000172 -0.000005166 -0.000001423 -0.000004092 -0.000001108 0.000005161 0.000001487 -0.000007104 0.000002421 0.000006282 0.000000280 0.000006219 0.000003708 -0.000007923 -0.000002883 0.000004307 -0.000003891 -0.000007479 0.000007876 -0.000009619 -0.000003157 0.000006857 -0.000007049 -0.000007811 0.000007075 -0.000000663 -0.000003748 0.000002834 -0.000002144 -0.000007244 0.000001639 0.000002019 -0.000000453 0.000004202 0.000003544 -0.000007564 0.000008519 -0.000001193 -0.000001740 -0.000000807 0.000003020 0.000003219 -0.000007921 0.000010817 0.000003962 -0.000006883 0.000006461 -0.000001994 -0.000007479 0.000010724 0.000006499 -0.000003896 0.000006925 -0.000005194 -0.000006518 0.000002965 0.000003840 -0.000003181 0.000008031 -0.000003891 -0.000007164 0.000009909 0.000001076 -0.000002030 0.000013087 -0.000010408 -0.000005442 0.000012659 -0.000005427 -0.000002742 0.000009215 -0.000008780 -0.000002121 0.000006929 -0.000006329 -0.000008282 -0.000003290 0.000008828 265.0316999999999 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s21;/rC:2.1072,1.6922,-.0279;1.0402,.7746,-.0335;-.3045,1.1767,-.0319;-.5201,2.5567,-.007;.5311,3.4724,.0201;1.8559,3.052,.0021;-1.5352,2.9402,-.0076;.3071,4.5327,.047;2.6664,3.7711,.0151;3.4388,.9872,-.0313;4.0452,1.2523,.8395;4.0262,1.2256,-.9231;1.6443,-.5462,-.0163;3.0427,-.46,-.0066;1.7828,-2.9025,.0622;3.7992,-1.6093,.0353;3.1514,-2.8537,.074;1.2101,-3.8185,.0906;4.882,-1.5622,.0434;3.7139,-3.776,.1123;1.0648,-1.7558,.0122;-1.5615,.2165,-.002;-2.3141,-.038,-1.3901;-1.6507,-1.3363,-1.9252;-1.7953,-2.1928,-1.258;-2.1096,-1.6025,-2.8831;-.5817,-1.2006,-2.1239;-2.0542,1.0659,-2.4321;-2.4881,2.0215,-2.1246;-.9878,1.2271,-2.6083;-2.5144,.7901,-3.3868;-3.835,-.2549,-1.3212;-4.2135,-.502,-2.319;-4.1294,-1.0652,-.6537;-4.3486,.6533,-.9956;-1.9458,-.4074,1.4216;-2.3799,-1.8836,1.4297;-2.7566,-2.1528,2.4221;-3.1653,-2.1079,.7088;-1.5408,-2.5617,1.2266;-.8579,-.2281,2.4983;.0431,-.814,2.2917;-.5562,.8166,2.6038;-1.2374,-.5635,3.469;-3.1502,.4774,1.85;-3.4065,.2446,2.8888;-2.9089,1.5453,1.8122;-4.0351,.3031,1.2386;.0539,-1.8361,-.004; Gaussian 16 GINC-IRENE5244 PENASFRA tbu_indenoPy_prot AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.0316999999999 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNBCCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s21;/rC:2.1072,1.6922,-.0279;1.0402,.7746,-.0335;-.3045,1.1767,-.0319;-.5201,2.5567,-.007;.5311,3.4724,.0201;1.8559,3.052,.0021;-1.5352,2.9402,-.0076;.3071,4.5327,.047;2.6664,3.7711,.0151;3.4388,.9872,-.0313;4.0452,1.2523,.8395;4.0262,1.2256,-.9231;1.6443,-.5462,-.0163;3.0427,-.46,-.0066;1.7828,-2.9025,.0622;3.7992,-1.6093,.0353;3.1514,-2.8537,.074;1.2101,-3.8185,.0906;4.882,-1.5622,.0434;3.7139,-3.776,.1123;1.0648,-1.7558,.0122;-1.5615,.2165,-.002;-2.3141,-.038,-1.3901;-1.6507,-1.3363,-1.9252;-1.7953,-2.1928,-1.258;-2.1096,-1.6025,-2.8831;-.5817,-1.2006,-2.1239;-2.0542,1.0659,-2.4321;-2.4881,2.0215,-2.1246;-.9878,1.2271,-2.6083;-2.5144,.7901,-3.3868;-3.835,-.2549,-1.3212;-4.2135,-.502,-2.319;-4.1294,-1.0652,-.6537;-4.3486,.6533,-.9956;-1.9458,-.4074,1.4216;-2.3799,-1.8836,1.4297;-2.7566,-2.1528,2.4221;-3.1653,-2.1079,.7088;-1.5408,-2.5617,1.2266;-.8579,-.2281,2.4983;.0431,-.814,2.2917;-.5562,.8166,2.6038;-1.2374,-.5635,3.469;-3.1502,.4774,1.85;-3.4065,.2446,2.8888;-2.9089,1.5453,1.8122;-4.0351,.3031,1.2386;.0539,-1.8361,-.004; tbu_indenoPy_prot Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 49 23 36 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4073 1.3831 1.5068 1.4036 1.4524 1.397 1.5821 1.3944 1.0851 1.3901 1.084 1.0835 1.0938 1.0941 1.5007 1.4011 1.3415 1.3765 1.3695 1.0807 1.3539 1.4035 1.0839 1.0809 1.0142 1.5994 1.6011 1.5531 1.5401 1.5379 1.0953 1.095 1.0958 1.0936 1.0928 1.0951 1.0954 1.0903 1.093 1.5387 1.5411 1.5546 1.0952 1.0894 1.0978 1.0944 1.0925 1.0949 1.095 1.0955 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 49 49 23 36 36 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.2293 111.4038 128.3566 122.652 106.1183 131.2205 115.5261 125.9702 118.4621 122.187 119.5728 118.2401 121.3114 119.1431 119.5433 118.0811 121.1245 120.7939 112.0087 111.9889 102.5864 107.367 111.5253 111.4235 111.0533 129.8299 119.1067 108.8222 131.3484 119.8255 124.0224 120.0124 115.9652 119.1772 120.86 119.9622 119.5078 119.3365 121.1557 122.3671 120.1061 117.5267 116.9995 116.3623 126.6377 103.3599 113.1879 116.6734 107.0996 108.6597 107.3566 112.7946 109.0005 112.0667 106.7074 109.6425 106.2776 111.6663 112.3029 109.7742 107.6781 107.3643 107.8541 109.4347 113.5319 111.1512 107.2657 107.2421 107.9552 116.5003 113.978 102.0705 107.8859 109.0286 106.7511 109.7291 113.4188 112.0863 107.5212 106.1816 107.5497 112.7674 111.9399 109.8164 107.6292 106.7875 107.639 108.7646 112.0033 112.5535 106.9469 107.9514 108.3936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 3 3 3 23 23 23 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 23 36 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 49 15 49 17 19 17 19 16 20 16 20 13 49 13 49 15 20 15 20 24 28 32 24 28 32 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 1.0804 -177.9269 -179.9906 1.0022 -0.2774 179.4834 -179.0058 0.7549 -121.015 118.2928 -1.2961 57.805 -62.8873 177.5239 -0.7896 -178.3934 177.9425 0.3386 -0.2666 178.5472 -179.1554 -0.3415 -0.2566 179.8002 177.5377 -2.4055 -100.9993 78.7455 81.4602 -98.795 1.0428 -179.4963 -179.0133 0.4476 -0.7478 179.4906 179.7934 0.0318 1.0907 -178.1649 121.1454 -58.1102 -118.8914 61.853 -0.5637 178.7922 -179.5212 -0.1653 -178.1317 1.8975 0.6013 -179.3696 178.8894 -0.8141 -0.2985 179.998 -179.9442 0.1049 0.0622 -179.8887 -0.5526 179.419 179.4533 -0.5751 0.3505 -179.6995 -179.9433 0.0066 93.7404 -21.759 -147.0951 -85.9747 158.5259 33.1898 -139.3479 -12.6676 102.0205 40.3687 167.0491 -78.2628 61.2311 179.5589 -63.0886 -179.0017 -60.6738 56.6786 -63.3234 55.0044 172.3568 -66.4221 54.6509 174.6257 -179.674 -58.601 61.3738 63.7834 -175.1435 -55.1688 -175.1873 -55.3897 66.5486 -58.9187 60.8789 -177.1827 56.5933 176.3909 -61.6708 -171.6531 -51.3963 70.6347 58.6994 178.9561 -59.0128 -56.8734 63.3833 -174.5856 -68.111 53.4326 172.9304 62.9364 -175.52 -56.0222 179.9958 -58.4606 61.0372 -171.3004 -53.3103 69.1245 64.8912 -177.1187 -54.6839 -51.4092 66.5809 -170.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00274 0.00335 0.00390 0.00443 0.00488 0.00504 0.00688 0.00888 0.01004 0.01202 0.01299 0.01533 0.01701 0.01739 0.01914 0.01969 0.02061 0.02208 0.02348 0.02432 0.02454 0.02531 0.02659 0.02761 0.02799 0.02958 0.03075 0.03944 0.04332 0.04423 0.04461 0.04502 0.04515 0.04545 0.04564 0.04600 0.04641 0.04704 0.04768 0.04795 0.04967 0.04989 0.05130 0.05358 0.05743 0.05998 0.07096 0.08243 0.09779 0.10599 0.11142 0.11333 0.11517 0.11610 0.11720 0.11816 0.11962 0.12094 0.12233 0.12361 0.12589 0.12613 0.12787 0.13328 0.13546 0.13865 0.14039 0.14303 0.14392 0.14566 0.15102 0.15277 0.15625 0.15665 0.16078 0.16568 0.16964 0.17333 0.17714 0.17983 0.18405 0.18920 0.19247 0.19551 0.20725 0.21156 0.21352 0.22568 0.24016 0.24530 0.26340 0.27120 0.27127 0.27926 0.28129 0.28371 0.30095 0.30130 0.31011 0.32863 0.33045 0.33331 0.33348 0.33423 0.33441 0.33547 0.33633 0.33683 0.33710 0.33795 0.33849 0.33948 0.34040 0.34096 0.34221 0.34276 0.34392 0.34495 0.34586 0.34896 0.35412 0.35516 0.36273 0.36412 0.36559 0.36709 0.36987 0.37241 0.38117 0.40969 0.42718 0.44888 0.45737 0.46595 0.47158 0.49547 0.50527 0.51496 0.54157 0.56116 Angle between quadratic step and forces= 73.12 degrees. 1 2 0.00023382 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.65934 2.61368 2.84739 2.65243 2.74467 2.63993 2.98970 2.63498 2.05049 2.62684 2.04850 2.04761 2.06694 2.06764 2.83585 2.64778 2.53512 2.60121 2.58798 2.04220 2.55851 2.65220 2.04831 2.04262 1.91662 3.02235 3.02570 2.93495 2.91038 2.90620 2.06983 2.06921 2.07067 2.06658 2.06509 2.06952 2.06997 2.06030 2.06554 2.90774 2.91230 2.93786 2.06954 2.05868 2.07451 2.06818 2.06462 2.06901 2.06925 2.07016 2.05899 2.09840 1.94436 2.24025 2.14068 1.85211 2.29023 2.01631 2.19859 2.06755 2.13257 2.08694 2.06368 2.11728 2.07944 2.08642 2.06090 2.11402 2.10825 1.95492 1.95458 1.79047 1.87391 1.94648 1.94471 1.93825 2.26596 2.07880 1.89931 2.29246 2.09135 2.16460 2.09461 2.02397 2.08003 2.10940 2.09374 2.08581 2.08281 2.11457 2.13571 2.09625 2.05123 2.04203 2.03090 2.21024 1.80397 1.97550 2.03634 1.86924 1.89647 1.87373 1.96864 1.90242 1.95593 1.86240 1.91362 1.85489 1.94894 1.96006 1.91592 1.87934 1.87386 1.88241 1.91000 1.98151 1.93995 1.87214 1.87173 1.88417 2.03331 1.98929 1.78147 1.88296 1.90291 1.86316 1.91513 1.97953 1.95627 1.87660 1.85322 1.87710 1.96816 1.95372 1.91666 1.87848 1.86379 1.87866 1.89830 1.95483 1.96443 1.86658 1.88411 1.89183 0.01886 -3.10541 -3.14143 0.01749 -0.00484 3.13258 -3.12424 0.01318 -2.11211 2.06460 -0.02262 1.00889 -1.09759 3.09838 -0.01378 -3.11355 3.10568 0.00591 -0.00465 3.11624 -3.12685 -0.00596 -0.00448 3.13811 3.09862 -0.04198 -1.76277 1.37437 1.42175 -1.72430 0.01820 -3.13280 -3.12437 0.00781 -0.01305 3.13270 3.13799 0.00056 0.01904 -3.10956 2.11439 -1.01421 -2.07505 1.07954 -0.00984 3.12051 -3.13324 -0.00288 -3.10898 0.03312 0.01049 -3.13059 3.12221 -0.01421 -0.00521 3.14156 -3.14062 0.00183 0.00108 -3.13965 -0.00964 3.13145 3.13205 -0.01004 0.00612 -3.13635 -3.14060 0.00012 1.63608 -0.37977 -2.56729 -1.50054 2.76680 0.57927 -2.43208 -0.22109 1.78059 0.70457 2.91556 -1.36594 1.06868 3.13389 -1.10110 -3.12417 -1.05896 0.98923 -1.10520 0.96001 3.00819 -1.15928 0.95384 3.04779 -3.13590 -1.02278 1.07117 1.11323 -3.05683 -0.96288 -3.05760 -0.96673 1.16149 -1.02832 1.06254 -3.09242 0.98774 3.07860 -1.07636 -2.99591 -0.89704 1.23281 1.02450 3.12337 -1.02997 -0.99263 1.10625 -3.04709 -1.18876 0.93257 3.01820 1.09845 -3.06340 -0.97777 3.14152 -1.02033 1.06530 -2.98976 -0.93044 1.20645 1.13256 -3.09131 -0.95441 -0.89726 1.16206 -2.98424 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.83584 2.64779 2.53511 2.60121 2.58798 2.04220 2.55853 2.65219 2.04831 2.04262 1.91664 3.02231 3.02566 2.93494 2.91035 2.90617 2.06984 2.06921 2.07068 2.06659 2.06509 2.06953 2.06997 2.06030 2.06554 2.90773 2.91228 2.93790 2.06954 2.05869 2.07450 2.06818 2.06461 2.06902 2.06925 2.07017 2.05898 2.09840 1.94437 2.24024 2.14070 1.85211 2.29021 2.01629 2.19862 2.06755 2.13258 2.08695 2.06366 2.11728 2.07943 2.08643 2.06089 2.11403 2.10825 1.95485 1.95464 1.79047 1.87392 1.94642 1.94476 1.93824 2.26597 2.07880 1.89931 2.29246 2.09135 2.16462 2.09462 2.02394 2.08004 2.10941 2.09372 2.08580 2.08283 2.11456 2.13570 2.09627 2.05121 2.04202 2.03091 2.21025 1.80389 1.97553 2.03636 1.86925 1.89648 1.87374 1.96860 1.90244 1.95589 1.86239 1.91366 1.85493 1.94893 1.96003 1.91594 1.87936 1.87386 1.88241 1.91001 1.98150 1.93993 1.87215 1.87174 1.88417 2.03341 1.98934 1.78129 1.88295 1.90291 1.86319 1.91513 1.97954 1.95622 1.87661 1.85324 1.87712 1.96814 1.95374 1.91665 1.87851 1.86377 1.87866 1.89831 1.95488 1.96439 1.86656 1.88410 1.89181 0.01878 -3.10555 -3.14149 0.01737 -0.00481 3.13260 -3.12423 0.01318 -2.11181 2.06489 -0.02243 1.00920 -1.09728 3.09859 -0.01372 -3.11341 3.10582 0.00613 -0.00466 3.11638 -3.12692 -0.00588 -0.00448 3.13812 3.09854 -0.04205 -1.76301 1.37412 1.42159 -1.72446 0.01815 -3.13282 -3.12443 0.00779 -0.01302 3.13274 3.13799 0.00057 0.01885 -3.10975 2.11408 -1.01452 -2.07534 1.07925 -0.00971 3.12064 -3.13324 -0.00289 -3.10919 0.03289 0.01045 -3.13066 3.12223 -0.01418 -0.00519 3.14158 -3.14072 0.00177 0.00103 -3.13967 -0.00957 3.13155 3.13217 -0.00990 0.00612 -3.13638 -3.14060 0.00008 1.63598 -0.37983 -2.56743 -1.50063 2.76674 0.57915 -2.43216 -0.22106 1.78058 0.70448 2.91557 -1.36597 1.06880 3.13399 -1.10097 -3.12405 -1.05886 0.98936 -1.10507 0.96012 3.00834 -1.15936 0.95377 3.04771 -3.13590 -1.02277 1.07118 1.11322 -3.05684 -0.96289 -3.05748 -0.96659 1.16161 -1.02830 1.06259 -3.09240 0.98778 3.07867 -1.07632 -2.99569 -0.89680 1.23304 1.02460 3.12348 -1.02986 -0.99257 1.10632 -3.04703 -1.18905 0.93232 3.01796 1.09831 -3.06351 -0.97787 3.14139 -1.02042 1.06522 -2.98938 -0.93004 1.20685 1.13293 -3.09091 -0.95402 -0.89690 1.16244 -2.98385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001247 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.125565e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 49 23 36 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4073 1.3831 1.5068 1.4036 1.4524 1.397 1.5821 1.3944 1.0851 1.3901 1.084 1.0835 1.0938 1.0941 1.5007 1.4011 1.3415 1.3765 1.3695 1.0807 1.3539 1.4035 1.0839 1.0809 1.0142 1.5994 1.6011 1.5531 1.5401 1.5379 1.0953 1.095 1.0958 1.0936 1.0928 1.0951 1.0954 1.0903 1.093 1.5387 1.5411 1.5546 1.0952 1.0894 1.0978 1.0944 1.0925 1.0949 1.095 1.0955 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 23 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 49 49 23 36 36 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.2293 111.4038 128.3566 122.652 106.1183 131.2205 115.5261 125.9702 118.4621 122.187 119.5728 118.2401 121.3114 119.1431 119.5433 118.0811 121.1245 120.7939 112.0087 111.9889 102.5864 107.367 111.5253 111.4235 111.0533 129.8299 119.1067 108.8222 131.3484 119.8255 124.0224 120.0124 115.9652 119.1772 120.86 119.9622 119.5078 119.3365 121.1557 122.3671 120.1061 117.5267 116.9995 116.3623 126.6377 103.3599 113.1879 116.6734 107.0996 108.6597 107.3566 112.7946 109.0005 112.0667 106.7074 109.6425 106.2776 111.6663 112.3029 109.7742 107.6781 107.3643 107.8541 109.4347 113.5319 111.1512 107.2657 107.2421 107.9552 116.5003 113.978 102.0705 107.8859 109.0286 106.7511 109.7291 113.4188 112.0863 107.5212 106.1816 107.5497 112.7674 111.9399 109.8164 107.6292 106.7875 107.639 108.7646 112.0033 112.5535 106.9469 107.9514 108.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 36 36 36 3 3 3 23 23 23 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 23 36 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 49 15 49 17 19 17 19 16 20 16 20 13 49 13 49 15 20 15 20 24 28 32 24 28 32 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 1.0804 -177.9269 -179.9906 1.0022 -0.2774 179.4834 -179.0058 0.7549 -121.015 118.2928 -1.2961 57.805 -62.8873 177.5239 -0.7896 -178.3934 177.9425 0.3386 -0.2666 178.5472 -179.1554 -0.3415 -0.2566 179.8002 177.5377 -2.4055 -100.9993 78.7455 81.4602 -98.795 1.0428 -179.4963 -179.0133 0.4476 -0.7478 179.4906 179.7934 0.0318 1.0907 -178.1649 121.1454 -58.1102 -118.8914 61.853 -0.5637 178.7922 -179.5212 -0.1653 -178.1317 1.8975 0.6013 -179.3696 178.8894 -0.8141 -0.2985 179.998 -179.9442 0.1049 0.0622 -179.8887 -0.5526 179.419 179.4533 -0.5751 0.3505 -179.6995 -179.9433 0.0066 93.7404 -21.759 -147.0951 -85.9747 158.5259 33.1898 -139.3479 -12.6676 102.0205 40.3687 167.0491 -78.2628 61.2311 179.5589 -63.0886 -179.0017 -60.6738 56.6786 -63.3234 55.0044 172.3568 -66.4221 54.6509 174.6257 -179.674 -58.601 61.3738 63.7834 -175.1435 -55.1688 -175.1873 -55.3897 66.5486 -58.9187 60.8789 -177.1827 56.5933 176.3909 -61.6708 -171.6531 -51.3963 70.6347 58.6994 178.9561 -59.0128 -56.8734 63.3833 -174.5856 -68.111 53.4326 172.9304 62.9364 -175.52 -56.0222 179.9958 -58.4606 61.0372 -171.3004 -53.3103 69.1245 64.8912 -177.1187 -54.6839 -51.4092 66.5809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.407263 0.000000 2.466156 1.403606 0.000000 2.765956 2.368883 1.396988 0.000000 2.378080 2.745961 2.443583 1.394370 0.000000 1.383099 2.419341 2.861013 2.427168 1.390066 0.000000 3.850270 3.365059 2.150622 1.085072 2.133881 3.392978 0.000000 3.363626 3.829785 3.412147 2.142792 1.084017 2.143218 2.435728 0.000000 2.153219 3.409665 3.944515 3.410126 2.156055 1.083549 4.282958 2.479331 0.000000 1.506772 2.407987 3.748135 4.258796 3.825378 2.601887 5.343738 4.731170 2.889437 0.000000 2.168392 3.165464 4.436809 4.822923 4.236644 2.955164 5.891311 5.036092 2.987501 1.093775 0.000000 2.168433 3.148178 4.421772 4.825012 4.260721 2.983594 5.891306 5.070498 3.034676 1.094146 1.762934 0.000000 2.285779 1.452419 2.601224 3.783229 4.170052 3.604424 4.718488 5.252303 4.436731 2.360503 3.119537 3.104066 0.000000 2.346875 2.352629 3.726068 4.668490 4.666127 3.707100 5.702543 5.693273 4.247878 1.500665 2.157042 2.156067 1.401147 0.000000 4.606988 3.752492 4.583187 5.925485 6.496719 5.955194 6.719481 7.580185 6.731964 4.228558 4.794236 4.800463 2.361662 2.749113 0.000000 3.710352 3.646800 4.960500 6.001159 6.041836 5.050195 7.011086 7.065275 5.498372 2.622226 2.982597 3.001088 2.403430 1.376503 2.395561 0.000000 4.665452 4.199189 5.310293 6.539117 6.847534 6.046551 7.452588 7.915157 6.642827 3.853129 4.271342 4.289566 2.757618 2.397537 1.369502 1.403485 0.000000 5.584484 4.597875 5.221230 6.606579 7.322768 6.901318 7.295683 8.399950 7.728399 5.298748 5.857597 5.865208 3.302711 3.827161 1.080687 3.403941 2.167855 0.000000 4.277374 4.497286 5.865786 6.793475 6.654152 5.518069 7.839316 7.620815 5.775257 2.930487 3.042231 3.072144 3.393958 2.144825 3.376666 1.083918 2.159669 4.310005 0.000000 5.701081 5.279873 6.379453 7.618687 7.916904 7.077080 8.524942 8.980199 7.620055 4.773302 5.091404 5.117156 3.838153 3.385294 2.120003 2.169760 1.080908 2.504177 2.504088 0.000000 3.602307 2.530855 3.236705 4.594549 5.255313 4.872405 5.367736 6.333996 5.754235 3.627936 4.314618 4.305043 1.341527 2.364656 1.353908 2.738425 2.358702 2.069338 3.822304 3.333024 0.000000 3.954450 2.661149 1.582081 2.561479 3.870446 4.440619 2.723870 4.703552 5.523634 5.059496 5.763388 5.752392 3.295318 4.653710 4.573514 5.663234 5.625318 4.896127 6.684720 6.616875 3.284444 0.000000 4.939272 3.708375 2.712633 3.444358 4.733529 5.373542 3.374567 5.461380 6.425605 5.999416 6.861223 6.481827 4.220657 5.548653 5.205672 6.470896 6.320097 5.376314 7.494135 7.250223 4.041491 1.599361 0.000000 5.185844 3.908374 3.422263 4.484790 5.627425 5.938667 4.688222 6.493655 6.963280 5.906634 6.840135 6.308295 3.889042 5.145573 4.265127 5.798166 5.418420 4.290535 6.826608 6.235481 3.361967 2.473466 1.553108 0.000000 5.642301 4.283101 3.883207 5.074362 6.256205 6.513603 5.289560 7.166258 7.556147 6.246042 7.097854 6.759257 4.010430 5.289129 3.879332 5.771563 5.165337 3.673403 6.832120 5.893595 3.159764 2.727102 2.220356 1.095309 0.000000 6.065306 4.867431 4.371633 5.300666 6.415283 6.761164 5.406893 7.215672 7.751419 6.754523 7.738779 7.034729 4.839973 6.010467 5.051263 6.590161 6.163436 4.977331 7.579485 6.899887 4.299107 3.451066 2.172209 1.094979 1.757345 0.000000 4.471214 3.301823 3.178852 4.313108 5.260436 5.342889 4.747082 6.194649 6.312158 5.032889 6.017215 5.344263 3.134515 4.262400 3.642294 4.901136 4.636779 3.868852 5.888996 5.484950 2.753529 2.733361 2.211678 1.095752 1.790882 1.752784 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5.049191 4.240286 4.081426 4.993905 4.893250 2.627555 3.651906 2.337036 2.283114 2.214376 2.749177 3.011130 2.617277 3.798542 3.458904 4.357648 3.772330 3.681376 1.089568 1.766809 1.772148 0.000000 4.082313 2.790916 3.034136 4.430135 5.329909 5.209650 5.033701 6.373961 6.185935 4.407909 5.116689 5.098839 2.047767 3.290421 2.032486 3.752392 3.261392 2.296954 4.836185 4.143976 1.014234 2.612003 3.280436 2.616462 2.262487 3.608840 2.302533 4.331366 5.083258 4.153349 4.993512 4.399797 5.034780 4.302977 5.153831 2.841178 2.825043 3.726276 3.308341 2.141015 3.111030 2.512973 3.769582 3.917782 4.365260 4.967041 4.848744 4.779103 0.000000 0.3907851 0.2558516 0.2065324 1 -857.786756700 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 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 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.63D-14 1.00D-09 XBig12= 1.60D+02 6.08D+00. AX will form 48 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.63D-14 1.00D-09 XBig12= 1.22D+01 3.79D-01. 147 vectors produced by pass 2 Test12= 4.63D-14 1.00D-09 XBig12= 2.94D-01 1.07D-01. 147 vectors produced by pass 3 Test12= 4.63D-14 1.00D-09 XBig12= 2.80D-03 8.01D-03. 147 vectors produced by pass 4 Test12= 4.63D-14 1.00D-09 XBig12= 2.28D-05 4.21D-04. 147 vectors produced by pass 5 Test12= 4.63D-14 1.00D-09 XBig12= 1.53D-07 2.98D-05. 144 vectors produced by pass 6 Test12= 4.63D-14 1.00D-09 XBig12= 9.70D-10 2.61D-06. 49 vectors produced by pass 7 Test12= 4.63D-14 1.00D-09 XBig12= 5.81D-12 1.40D-07. 3 vectors produced by pass 8 Test12= 4.63D-14 1.00D-09 XBig12= 3.44D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-15 Solved reduced A of dimension 1078 with 150 vectors. Isotropic polarizability for W= 0.000000 285.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 75 76 77 78 79 80 81 82 83 84 O O O O O V V V V V -0.447178 -0.413307 -0.412785 -0.381646 -0.372951 -0.090472 -0.048783 -0.022646 -0.003279 -0.001362 1.284483 1.317355 1.409498 1.210970 1.259371 1.481068 1.339535 1.096790 0.481490 0.920071 8.537950193088D+02 PT165967.800S 2024-02-12T23:34:06.000 -10.38787 -10.37246 -10.36994 -10.36727 -10.35190 -10.34748 -10.34691 -10.34676 -10.33027 -10.32912 -10.32695 -10.32084 -10.31744 -10.31223 -10.30756 -10.30549 -6.90645 -1.20730 -1.06691 -1.02128 -0.99297 -0.96310 -0.94512 -0.93728 -0.91451 -0.88242 -0.85215 -0.83535 -0.82867 -0.82547 -0.81620 -0.81033 -0.79237 -0.75729 -0.72867 -0.71737 -0.68770 -0.68541 -0.67908 -0.65432 -0.64098 -0.62534 -0.61589 -0.60585 -0.59799 -0.59494 -0.59221 -0.58251 -0.57191 -0.56961 -0.56368 -0.55973 -0.55076 -0.53883 -0.53192 -0.52570 -0.51959 -0.51194 -0.50678 -0.49926 -0.49805 -0.49504 -0.48907 -0.48776 -0.47405 -0.46803 -0.46235 -0.45391 -0.45099 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|37 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ|49 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10447 0.88467 0.22199 0.24484 0.16453 0.76376 0.51835 0.54146 0.42441 0.41083 0.25433 0.20757 0.34341 -0.15356 0.08207 -0.10094 0.06041 0.00450 0.00932 0.01297 0.01991 0.02697 1.10434 0.88470 0.24112 0.21421 0.18659 0.74966 0.53552 0.50619 0.47680 0.40007 0.09356 0.20648 0.40185 -0.08936 -0.14844 0.00328 -0.22868 0.00479 0.01280 0.00658 0.02284 0.02711 1.10447 0.88448 0.23661 0.23904 0.15701 0.75370 0.54219 0.54514 0.40258 0.48807 0.18671 0.18334 0.34281 -0.39812 -0.19081 -0.20994 -0.04953 0.00404 0.00936 0.00958 0.01614 0.01753 1.10441 0.88464 0.23283 0.23399 0.17097 0.75250 0.52450 0.52276 0.43435 0.45867 0.26585 0.15520 0.37909 -0.24416 0.26375 0.05110 -0.05475 0.00394 0.00428 0.00898 0.02062 0.02115 1.10447 0.88461 0.23977 0.23606 0.15796 0.76101 0.53548 0.53208 0.40969 0.46130 0.15112 0.25552 0.34390 0.07787 0.02860 0.10499 0.03364 0.00373 0.01138 0.00410 0.02204 0.01796 1.10437 0.88465 0.23651 0.23468 0.17092 0.75210 0.53079 0.52773 0.44012 0.48278 0.17683 0.19176 0.35713 0.03714 0.01077 -0.09260 0.00059 0.00378 0.00657 0.00744 0.01761 0.02225 0.27279 0.48675 0.01781 -0.05275 0.01344 0.00547 0.00575 0.27132 0.48824 0.00628 -0.06128 0.00460 0.01447 0.00519 0.27053 0.49105 0.01524 -0.05158 0.01006 0.00920 0.00572 1.10426 0.88495 0.21833 0.20126 0.22398 0.74176 0.53143 0.50344 0.53728 0.38032 0.22573 0.14925 0.38343 0.42822 0.03960 -0.01138 0.06276 0.00936 0.01391 0.00807 0.01400 0.01222 0.26599 0.46759 -0.02488 -0.00267 0.00749 0.00505 0.01056 0.26567 0.46770 -0.02743 -0.01009 0.00730 0.00496 0.01083 1.10453 0.88453 0.24392 0.22308 0.16136 0.77346 0.54902 0.50983 0.42181 0.38173 0.15414 0.01772 0.31009 0.16813 -0.06511 0.26660 0.07714 0.00630 0.01177 0.02115 0.03050 0.02881 1.10440 0.88467 0.23224 0.23700 0.16920 0.76125 0.52551 0.53539 0.43740 0.42611 0.22136 0.25961 0.35292 -0.18422 -0.02804 0.01976 -0.04074 0.00451 0.00808 0.01161 0.02879 0.01892 1.10449 0.88454 0.24593 0.21837 0.16807 0.76378 0.53720 0.49897 0.42885 0.46829 0.14495 0.14458 0.32676 -0.34033 0.12201 -0.02126 0.01619 0.00538 0.01308 0.00961 0.01879 0.03078 1.10451 0.88455 0.24151 0.23949 0.15035 0.76610 0.54127 0.54081 0.39570 0.48312 0.22809 0.12674 0.30324 -0.13906 0.10919 -0.02082 0.02701 0.00374 0.00492 0.01086 0.02295 0.01762 1.10436 0.88465 0.23623 0.23721 0.16979 0.75222 0.52785 0.53590 0.44019 0.48552 0.17596 0.24805 0.35144 0.38497 0.07128 0.17092 -0.00908 0.00387 0.00782 0.00564 0.01950 0.01819 0.26864 0.48043 -0.02381 -0.05467 0.00654 0.01277 0.00519 0.26887 0.48514 -0.01062 -0.06744 0.01596 0.00412 0.00456 0.26860 0.48045 -0.01955 -0.05677 0.00717 0.01249 0.00549 1.09525 0.89579 0.26600 0.26153 0.27884 0.85073 0.60679 0.59791 0.63365 0.65166 0.34929 0.27999 0.54406 -0.35534 -0.18487 -0.04338 -0.08765 0.00253 0.00156 0.00762 0.01260 0.00926 1.13298 0.85332 0.14587 0.09493 0.20712 0.66329 0.31584 0.21278 0.42324 0.48667 0.04363 0.03472 0.07279 0.16740 0.27539 0.19854 0.70847 0.03146 0.02670 0.02262 0.01268 0.01551 1.10441 0.88505 0.20540 0.19801 0.21944 0.72058 0.50019 0.49123 0.52724 0.52029 0.28873 0.28144 0.32879 -0.23785 -0.08894 -0.05147 0.10349 0.01318 0.01182 0.01311 0.01567 0.01425 1.10433 0.88485 0.21599 0.20912 0.21531 0.73202 0.50877 0.49980 0.50767 0.52752 0.34396 0.27895 0.39012 0.14740 0.03163 -0.00100 0.06416 0.00854 0.00512 0.01386 0.01403 0.00501 0.27242 0.47384 0.04686 -0.00363 0.00500 0.00957 0.00788 0.26925 0.46573 0.02787 -0.01145 0.00619 0.00482 0.01107 0.27241 0.47579 0.03992 -0.06172 0.01222 0.00473 0.00521 1.10430 0.88490 0.21865 0.21352 0.21072 0.73384 0.51314 0.50633 0.50158 0.49086 0.34358 0.28402 0.30809 -0.00099 -0.00140 -0.00676 0.00994 0.01213 0.00708 0.00873 0.01181 0.00669 0.27229 0.48019 0.04404 -0.00113 0.00604 0.01081 0.00526 0.27259 0.47844 0.04392 -0.07198 0.01256 0.00491 0.00490 0.27168 0.47635 0.05059 -0.00622 0.00621 0.00501 0.01066 1.10429 0.88490 0.20584 0.21827 0.21939 0.73266 0.49541 0.51189 0.51417 0.49039 0.22860 0.34112 0.35944 0.21776 -0.02077 -0.00346 -0.01149 0.00844 0.00966 0.00878 0.00894 0.01039 0.27146 0.47610 0.05138 0.00284 0.00527 0.00530 0.01138 0.27359 0.48257 0.05673 0.00906 0.00537 0.00940 0.00829 0.27220 0.47821 0.04167 0.00625 0.00627 0.01022 0.00566 1.10440 0.88507 0.20238 0.20128 0.21955 0.71921 0.49547 0.49347 0.52716 0.51554 0.31400 0.29690 0.31625 -0.21938 -0.01851 -0.02031 0.15829 0.01396 0.01402 0.01029 0.01396 0.01539 1.10431 0.88484 0.21450 0.20682 0.22071 0.73386 0.50441 0.49625 0.51737 0.48298 0.32976 0.23538 0.36937 0.02572 -0.02332 -0.00724 -0.00007 0.00918 0.01014 0.00756 0.00698 0.01280 0.27072 0.47285 0.04197 -0.00359 0.00576 0.00474 0.01146 0.27322 0.47634 0.04847 -0.00034 0.00919 0.00503 0.00888 0.27300 0.49458 0.06296 0.01508 0.00893 0.00797 0.00536 1.10430 0.88486 0.21265 0.21879 0.21143 0.73389 0.50325 0.51333 0.50254 0.48357 0.28403 0.35094 0.30789 0.02675 -0.00567 -0.00015 0.04221 0.01379 0.00907 0.00471 0.00848 0.01047 0.27385 0.48831 0.05373 0.02356 0.01030 0.00718 0.00508 0.27209 0.47414 0.03506 -0.06211 0.00529 0.01233 0.00472 0.27164 0.47361 0.04580 -0.02249 0.00542 0.00554 0.01085 1.10431 0.88488 0.20937 0.21464 0.21722 0.73288 0.50012 0.50848 0.51264 0.51564 0.28219 0.31196 0.36423 0.14779 -0.01271 -0.00536 -0.00881 0.01124 0.01196 0.00253 0.01311 0.00676 0.26993 0.47295 0.04375 0.00158 0.00502 0.00503 0.01219 0.27105 0.48007 0.03741 -0.03022 0.00498 0.01242 0.00501 0.27286 0.46925 0.04323 0.01294 0.01019 0.00497 0.00780 0.26300 0.38949 0.03390 -0.22115 0.02517 0.00632 0.01050 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 C C C C C C H H H C H H C C C C C H H H N B C C H H H C H H H C H H H C C H H H C H H H C H H H H -0.046267 0.387995 0.725591 -0.194666 -0.377300 -0.103917 0.250737 0.271185 0.249789 -0.662147 0.270867 0.281065 -0.280504 0.014270 0.210968 -0.041887 -0.822489 0.304912 0.299407 0.302134 0.326170 -1.145960 -0.064053 -0.707141 0.188065 0.226513 0.251450 -0.360747 0.182493 0.254655 0.185725 -0.534627 0.176255 0.154994 0.179511 -0.258388 -0.342328 0.196109 0.179194 0.132122 -0.421152 0.137991 0.258490 0.209643 -0.525073 0.189558 0.219271 0.178754 0.492764 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 24 28 32 36 37 41 45 C C C C C C C C C C C C N B C C C C C C C C -0.046267 0.387995 0.725591 0.056071 -0.106116 0.145872 -0.110215 -0.280504 0.014270 0.515880 0.257520 -0.520355 0.818934 -1.145960 -0.064053 -0.041113 0.262126 -0.023868 -0.258388 0.165097 0.184971 0.062510 1.00000 319.201 -18.219 334.567 1.206 -3.286 203.324 298.914 -11.376 322.245 -0.446 -0.361 205.286 -22.4198 -15.8690 -0.0004 -0.0004 0.0003 12.1666 34.8186 59.1591 70.7550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1646 58.8851 70.5101 79.6885 101.8436 108.7401 137.5696 141.3298 174.3787 210.1688 229.0983 232.9183 241.5233 252.4478 263.6836 274.6915 276.5065 282.0841 307.3844 314.2640 327.6343 333.9975 354.8983 382.6629 396.3544 407.3433 414.3620 419.9087 436.4276 469.5213 473.7685 516.1523 554.9528 559.6181 565.8668 580.6190 647.4413 654.3803 715.8010 732.2889 752.2067 761.7903 783.2805 806.5536 808.3794 813.8947 836.2357 856.2460 868.1711 923.7540 935.8227 951.0546 955.9844 959.0678 962.9729 969.0525 974.2288 977.9822 987.8320 998.9314 1016.5351 1029.4122 1031.9220 1033.4006 1042.8510 1059.6647 1070.9105 1076.0512 1114.8434 1135.9875 1178.2028 1196.1106 1198.5227 1201.5157 1203.2481 1209.1125 1221.9044 1238.4359 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