Gaussian 16 GINC-IRENE5245 PENASFRA tbu_indenoPy_hydride 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:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4,22.2/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;/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;-.7772,-1.4468,-.3485; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=tbu_indenoPy_hydride.log nprocshared=128 mem=30GB chk=tbu_indenoPy_hydride.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_hydride 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 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4131 1.3788 1.5112 1.4085 1.4492 1.4059 1.646 1.3908 1.0828 1.3949 1.0854 1.0843 1.0941 1.0942 1.5023 1.404 1.3346 1.3739 1.3715 1.081 1.3486 1.4068 1.0843 1.0812 1.6778 1.6733 1.2528 1.5413 1.5402 1.5383 1.0916 1.0997 1.0955 1.0937 1.0972 1.0994 1.0998 1.0938 1.0938 1.5359 1.5406 1.5387 1.0998 1.0935 1.0955 1.0967 1.0959 1.0992 1.0994 1.094 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 120.1526 111.6789 128.1678 124.4627 105.4861 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 112.0247 108.621 110.1337 120.7714 100.7796 103.5492 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|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 -0.3036 -179.7648 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 -12.849 57.8273 -78.1183 169.1236 -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 0.2032 -179.9365 0.059 0.1173 -179.8872 179.8053 -0.1232 -0.2619 179.8096 0.08 -179.9824 0.1588 -179.9139 -179.8368 0.0906 152.1835 36.0461 -86.1534 -77.8938 165.9688 43.7693 35.1188 -81.0187 156.7818 179.5975 -62.7208 56.6628 48.2065 165.8882 -74.7281 -63.349 54.3327 173.7164 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 16 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00235 0.00256 0.00269 0.00293 0.00356 0.00816 0.00886 0.01025 0.01338 0.01427 0.01538 0.01623 0.01746 0.01915 0.01953 0.02163 0.02169 0.02181 0.02252 0.02270 0.02274 0.02290 0.02427 0.02460 0.03071 0.03726 0.04300 0.04548 0.04991 0.05142 0.05146 0.05192 0.05288 0.05303 0.05329 0.05403 0.05414 0.05423 0.05437 0.05442 0.05495 0.05561 0.05703 0.06121 0.06511 0.07021 0.07187 0.07787 0.08479 0.09253 0.13511 0.13936 0.14760 0.15231 0.15767 0.15882 0.15916 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16025 0.16038 0.16051 0.16111 0.16210 0.16266 0.16319 0.17063 0.17763 0.19164 0.20280 0.21271 0.22043 0.22109 0.22800 0.23102 0.23364 0.24083 0.24782 0.25079 0.25506 0.26062 0.27798 0.28404 0.28632 0.28704 0.28953 0.29176 0.30244 0.30515 0.32131 0.33530 0.33704 0.33710 0.33717 0.33745 0.33775 0.33829 0.33989 0.34129 0.34182 0.34221 0.34331 0.34342 0.34388 0.34436 0.34518 0.34689 0.34814 0.35073 0.35296 0.35439 0.35471 0.35487 0.35788 0.35972 0.36245 0.37140 0.37874 0.40760 0.41361 0.42048 0.43981 0.45462 0.46470 0.47095 0.48329 0.48760 0.49870 0.53464 0.58446 -1.90141843e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A94 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 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1.95160 1.90386 2.24617 2.13312 1.92745 2.26255 2.09316 2.09028 2.17458 2.01832 2.05543 2.11489 2.11286 2.06423 2.09950 2.11944 2.04576 1.95328 1.88761 1.88847 2.07557 1.80939 1.83676 1.90842 1.91059 2.05545 1.84422 1.85858 1.87487 1.95952 1.93923 1.93093 1.87409 1.87142 1.88536 1.95524 1.93104 1.94089 1.87173 1.87821 1.88355 1.93480 1.94893 1.96658 1.86848 1.86575 1.87427 1.94494 1.88410 2.02683 1.86547 1.87407 1.86044 1.93966 1.95246 1.93646 1.86953 1.88364 1.87886 1.93710 1.93974 1.94304 1.87061 1.89326 1.87730 1.93492 1.94434 1.96007 1.87003 1.87322 1.87711 0.01068 -3.12777 -3.13140 0.01333 -0.00076 3.13996 3.14140 -0.00106 -2.09924 2.08435 -0.00815 1.04183 -1.05777 3.13293 -0.01400 -3.13937 3.12353 -0.00184 -0.01350 3.11860 3.13168 -0.01941 0.00896 -3.13533 3.13574 -0.00855 -2.19044 1.77356 -0.20765 0.96817 -1.35103 2.95096 0.00008 3.14042 -3.13883 0.00151 -0.00445 3.13801 3.13840 -0.00232 -0.00072 -3.13528 2.09290 -1.04166 -2.09351 1.05512 0.00873 -3.13912 -3.12411 0.01123 3.13834 -0.01385 3.13350 -0.00698 -0.00049 -3.14096 -3.13376 0.00259 0.00381 3.14017 0.00642 -3.13903 -0.00650 3.14039 3.13398 -0.00232 2.63213 0.61945 -1.52777 -1.42934 2.84117 0.69394 0.60088 -1.41180 2.72417 -3.10758 -1.06421 1.02249 0.92342 2.96679 -1.22969 -1.09227 0.95110 3.03780 1.10850 -3.07558 -0.98145 -3.11990 -1.02079 1.07333 -1.12961 0.96951 3.06363 -1.22116 0.86641 2.95943 3.00870 -1.18691 0.90610 1.02971 3.11728 -1.07289 3.11945 -1.08190 1.02929 -1.01503 1.06680 -3.10520 0.95426 3.03609 -1.13591 2.98307 -1.21133 0.88714 0.92841 3.01721 -1.16751 -1.06235 1.02645 3.12491 -0.96262 1.11737 -3.07344 1.13156 -3.07163 -0.97926 3.13153 -1.07166 1.02070 3.12844 -1.07391 1.03307 0.93887 3.01970 -1.15651 -1.05526 1.02558 3.13255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001476 0.000327 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.577853e-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 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4118 1.3824 1.5075 1.4139 1.4912 1.4095 1.6469 1.3895 1.0841 1.3914 1.0866 1.0862 1.0957 1.0957 1.4974 1.4108 1.3318 1.3788 1.3891 1.0879 1.3341 1.3938 1.0861 1.0839 1.6954 1.6845 1.2184 1.5414 1.5392 1.5387 1.0928 1.1031 1.0947 1.094 1.0964 1.1024 1.1026 1.0948 1.0946 1.5355 1.5392 1.5385 1.1026 1.0949 1.095 1.0938 1.0959 1.1027 1.1023 1.0945 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 121.9314 112.0308 126.0378 121.9659 106.0176 132.0162 113.6796 127.1335 119.1805 124.7048 117.8324 117.4626 120.1757 119.8159 120.0083 117.5381 121.0623 121.3996 111.9239 111.8443 102.427 107.1868 111.7168 111.8187 109.0834 128.696 122.2183 110.4352 129.6341 119.9296 119.7626 124.5939 115.6431 117.7676 121.1732 121.0591 118.2718 120.2913 121.4362 117.214 111.9179 108.1482 108.2015 118.9208 103.6705 105.2394 109.3465 109.4654 117.7718 105.6665 106.4862 107.4215 112.2702 111.1099 110.6368 107.3754 107.2239 108.0248 112.027 110.6408 111.2053 107.2422 107.6131 107.9191 110.8546 111.6656 112.6778 107.0557 106.8997 107.3884 111.4354 107.9538 116.129 106.8838 107.3761 106.5942 111.1345 111.8654 110.9526 107.1162 107.9253 107.6508 110.9903 111.1384 111.3279 107.1792 108.4732 107.5606 110.8625 111.4028 112.3041 107.1452 107.3279 107.5497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 0.6072 -179.2107 -179.4222 0.7599 -0.0417 179.9066 179.9919 -0.0597 -120.2737 119.4278 -0.4639 59.6955 -60.603 179.5053 -0.798 -179.8578 178.9665 -0.0934 -0.7706 178.6897 179.4373 -1.1024 0.5127 -179.6417 179.6542 -0.5001 -125.5242 101.5968 -11.9165 55.4619 -77.4171 169.0696 0.0021 179.931 -179.8441 0.0849 -0.2534 179.7984 179.8178 -0.1304 -0.0421 -179.6413 119.912 -59.6872 -119.9517 60.4491 0.4987 -179.8575 -179.0034 0.6404 179.8122 -0.7907 179.5392 -0.3967 -0.0274 -179.9633 -179.5541 0.1467 0.217 179.9178 0.3675 -179.8529 -0.3709 179.9319 179.5651 -0.1321 150.8204 35.5024 -87.5234 -81.8871 162.7949 39.7691 34.4368 -80.8813 156.093 -178.0522 -60.9743 58.585 52.906 169.9839 -70.4567 -62.5852 54.4927 174.052 63.5368 -176.197 -56.2085 -178.735 -58.4687 61.5198 -64.7006 55.5656 175.5542 -69.9645 49.6447 169.5656 172.3871 -68.0037 51.9172 59.002 178.6112 -61.4679 178.7301 -61.9913 58.9729 -58.1555 61.1231 -177.9127 54.676 173.9546 -65.0812 170.9202 -69.4023 50.8305 53.1947 172.8722 -66.8949 -60.8659 58.8115 179.0444 -55.1438 64.0338 -176.0836 64.8436 -175.9787 -56.0961 179.4327 -61.3897 58.4929 179.2433 -61.5328 59.1871 53.7921 173.0159 -66.2642 -60.4628 58.761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.02770 0.02388 0.01048 0.01047 0.02857 1.10452 0.88511 0.20342 0.19192 0.21677 0.72518 0.49455 0.47395 0.52220 0.54957 0.29583 0.23746 0.34864 -0.32572 -0.04898 -0.15932 0.03390 0.01283 0.01278 0.01233 0.01259 0.01741 1.10436 0.88484 0.21354 0.21400 0.21047 0.74071 0.50399 0.50733 0.49747 0.47449 0.33697 0.28194 0.32709 0.13167 0.04665 -0.01744 -0.00098 0.00692 0.01396 0.00850 0.00577 0.01346 0.27448 0.47877 0.10048 0.01581 0.00714 0.00617 0.00965 0.27292 0.48666 0.11386 0.00567 0.00721 0.00452 0.00973 0.27303 0.47607 0.07654 -0.01456 0.00998 0.00697 0.00508 1.10435 0.88487 0.21460 0.21533 0.20860 0.73924 0.50622 0.50652 0.49695 0.47460 0.32117 0.34510 0.29550 0.16559 0.01848 0.02422 0.03860 0.01416 0.01202 0.00387 0.00919 0.00948 0.27373 0.47680 0.07289 -0.00585 0.00549 0.01204 0.00511 0.27255 0.47846 0.07325 -0.02996 0.01017 0.00695 0.00469 0.27279 0.48581 0.10256 -0.00485 0.00694 0.00489 0.00963 1.10436 0.88481 0.21267 0.21359 0.21216 0.73917 0.50459 0.50358 0.49987 0.47260 0.30373 0.31618 0.33723 0.04318 0.02146 0.00389 0.01351 0.00683 0.01753 0.00497 0.01228 0.00721 0.27253 0.48352 0.10523 -0.00637 0.00659 0.00474 0.01019 0.27415 0.47891 0.10075 -0.02038 0.00725 0.00608 0.00923 0.27444 0.48336 0.10111 0.00142 0.00541 0.01153 0.00556 1.10451 0.88509 0.19716 0.19251 0.22376 0.72585 0.48161 0.47479 0.53493 0.53951 0.27195 0.23832 0.37254 -0.28507 -0.08912 -0.10320 0.01251 0.01101 0.01512 0.01210 0.01156 0.01925 1.10435 0.88486 0.21325 0.21437 0.21093 0.73931 0.50474 0.50767 0.49772 0.47438 0.30748 0.30957 0.33887 0.16320 0.02212 0.01133 0.01724 0.00954 0.01148 0.00787 0.01100 0.00893 0.27273 0.48505 0.10489 0.00420 0.00525 0.00488 0.01139 0.27435 0.48090 0.10273 -0.00388 0.00989 0.00529 0.00736 0.27326 0.47429 0.07496 -0.01590 0.00605 0.00955 0.00624 1.10435 0.88485 0.21509 0.21562 0.20805 0.73897 0.50859 0.50798 0.49487 0.47740 0.29644 0.35870 0.30588 -0.02129 -0.01837 0.03009 -0.00166 0.01582 0.00840 0.00445 0.00407 0.01563 0.27286 0.46760 0.08420 -0.01165 0.00661 0.00962 0.00605 0.27329 0.47664 0.09258 -0.02065 0.00818 0.00925 0.00489 0.27282 0.48663 0.11041 -0.01136 0.00553 0.00514 0.01078 1.10434 0.88483 0.21387 0.21630 0.20954 0.73789 0.50417 0.51040 0.49665 0.47793 0.33769 0.30024 0.33525 0.11369 0.03072 0.00246 0.01783 0.01131 0.01127 0.00594 0.00609 0.01374 0.27254 0.48431 0.10292 -0.00796 0.00577 0.00496 0.01077 0.27359 0.47381 0.07871 -0.01808 0.00867 0.00895 0.00499 0.27442 0.47639 0.09931 0.00563 0.00917 0.00549 0.00799 0.26782 0.50903 0.32557 0.09357 0.00383 0.00628 0.00199 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 0.072429 0.198079 0.124713 -0.001827 -0.262763 -0.260494 0.180303 0.201424 0.175938 -0.630844 0.214929 0.210883 -0.733623 0.075854 0.169716 0.244337 -0.561762 0.221435 0.221313 0.212999 0.242498 -0.917017 0.183099 -0.505711 0.107478 0.099430 0.166892 -0.608652 0.159780 0.183892 0.122224 -0.435415 0.123575 0.144001 0.117176 0.153320 -0.570201 0.111610 0.123355 0.171555 -0.353916 0.164699 0.155828 0.120041 -0.542139 0.126684 0.169354 0.121603 -0.208084 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 76 77 78 79 80 81 82 83 84 85 O O O O O V V V V V -0.263251 -0.256620 -0.247721 -0.230427 -0.222123 0.068227 0.068346 0.075144 0.080702 0.083022 1.192790 1.458466 1.214358 1.207579 1.279652 0.949650 0.495061 0.105125 0.117957 0.914113 8.540044471035D+02 7.6571 2.0100 0.3459 7.9241 -154.6123 -148.7831 -160.6649 -4.0409 -1.1584 0.6260 0.0745 5.9036 -5.9782 -4.0409 -1.1584 0.6260 137.1274 2.3462 -2.0792 30.3563 12.7567 6.4841 30.3477 5.1268 -0.3958 1.1420 -5694.5831 -2436.0721 -1722.9750 4.8128 -116.2045 -30.7508 63.1476 -114.7476 74.7107 -1361.2694 -1343.2220 -748.9882 17.4930 -32.0542 19.8150 0 -858.0364842 9.456E-9 8.783E-6 0.0553939,4.3892168,-4.4446107,-3.0043206,-0.8612705,0.4654362 C01 [X(C20H27B1N1)] 3.0585018 0.7718158 0.152786 0.000007124 0.000000964 -0.000014156 0.000002281 -0.000002396 -0.000003510 -0.000006061 -0.000006078 -0.000004818 0.000004747 0.000003874 -0.000012553 0.000002280 -0.000005526 -0.000019980 0.000001075 0.000000438 -0.000016021 0.000002131 0.000002738 -0.000009321 0.000001905 0.000000651 -0.000022987 0.000000537 0.000000023 -0.000023949 0.000000075 -0.000000904 -0.000003636 0.000001950 0.000003699 -0.000011782 -0.000001154 -0.000006366 -0.000012161 -0.000013246 -0.000015493 0.000000157 0.000012969 -0.000005399 -0.000002420 0.000008065 -0.000001956 0.000013092 -0.000004583 0.000001136 0.000006493 -0.000006088 0.000002290 0.000012400 -0.000005855 0.000002210 0.000021142 0.000000270 -0.000004273 0.000002865 0.000001643 -0.000002267 0.000016316 -0.000004141 0.000005788 0.000008399 -0.000006404 0.000004072 0.000015597 0.000005831 -0.000002894 -0.000002345 -0.000004078 -0.000013710 0.000015932 -0.000000374 -0.000005067 0.000011493 -0.000000518 -0.000013731 0.000007152 -0.000000679 -0.000008555 0.000011462 -0.000000108 -0.000013101 -0.000007191 -0.000000308 -0.000014381 -0.000006717 -0.000000467 -0.000016600 0.000003028 -0.000000418 -0.000019107 0.000000414 -0.000000236 -0.000005896 -0.000002864 -0.000000628 -0.000009814 -0.000003287 0.000001615 0.000000159 0.000000477 -0.000000967 -0.000005596 -0.000008737 -0.000002521 0.000001651 -0.000003133 -0.000002336 0.000013140 0.000011073 -0.000000060 0.000015582 0.000011368 -0.000001720 0.000005598 0.000009262 0.000000469 0.000008248 0.000012784 0.000006218 0.000003250 0.000009523 -0.000006304 0.000020624 0.000009199 0.000003200 0.000012265 -0.000001591 -0.000002451 0.000024136 0.000006085 0.000000645 0.000013721 -0.000010858 0.000000906 0.000018775 -0.000001156 0.000002576 0.000013317 -0.000008905 -0.000001310 0.000008786 -0.000007025 0.000004504 -0.000008026 0.000005390 265.0316999999999 AuxInfo=1/0/N:24,28,32,37,41,45,5,17,6,16,4,15,10,1,14,3,2,13,23,36,22,21/E:(1,2,3,4,5,6)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4,22.2/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;/rC:1.9982,1.7809,.021;1.136,.6637,-.0193;-.2697,.8047,-.0751;-.7049,2.1453,-.0679;.1367,3.25,-.0223;1.5165,3.0767,.0206;-1.7724,2.3312,-.1029;-.2856,4.2512,-.0213;2.1928,3.926,.0534;3.4492,1.3741,.0633;3.9527,1.7473,.9621;4.0048,1.7551,-.8009;2.018,-.5382,.0148;3.3651,-.1209,.0557;2.6601,-2.7211,.0494;4.3751,-1.0588,.0896;4.0122,-2.4045,.0823;2.3494,-3.7637,.0503;5.4189,-.7601,.122;4.7575,-3.1911,.1064;1.6727,-1.8244,.0199;-1.3889,-.4025,-.123;-2.4373,-.2416,-1.4456;-2.928,-1.6364,-1.8809;-3.518,-2.1289,-1.104;-3.5597,-1.5717,-2.7829;-2.0799,-2.2905,-2.1074;-1.6609,.3205,-2.65;-1.377,1.3667,-2.5031;-.7372,-.2471,-2.8134;-2.2613,.2642,-3.5729;-3.6946,.6262,-1.2624;-4.2804,.6705,-2.1955;-4.3548,.2228,-.4878;-3.4583,1.6585,-.9857;-2.0439,-.5722,1.4197;-3.0671,-1.716,1.4722;-3.3722,-1.9291,2.5101;-3.9765,-1.4755,.9119;-2.6492,-2.635,1.0483;-.9024,-.9492,2.3809;-.3751,-1.8418,2.0322;-.1629,-.1434,2.4516;-1.2819,-1.1426,3.398;-2.7206,.6772,2.0097;-3.1289,.4663,3.0116;-2.0101,1.5027,2.118;-3.548,1.0334,1.389;-.8084,-1.4512,-.3416; Gaussian 16 GINC-IRENE5245 PENASFRA tbu_indenoPy_hydride 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:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.4,22.2/rA:49nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2B4CCHHHCHHHCHHHCCHHHCHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;s22;s36;s37;s37;s37;s36;s41;s41;s41;s36;s45;s45;s45;s22;/rC:1.9982,1.7809,.021;1.136,.6637,-.0193;-.2697,.8047,-.0751;-.7049,2.1453,-.0679;.1367,3.25,-.0223;1.5165,3.0767,.0206;-1.7724,2.3312,-.1029;-.2856,4.2512,-.0213;2.1928,3.926,.0534;3.4492,1.3741,.0633;3.9527,1.7473,.9621;4.0048,1.7551,-.8009;2.018,-.5382,.0148;3.3651,-.1209,.0557;2.6601,-2.7211,.0494;4.3751,-1.0588,.0896;4.0122,-2.4045,.0823;2.3494,-3.7637,.0503;5.4189,-.7601,.122;4.7575,-3.1911,.1064;1.6727,-1.8244,.0199;-1.3889,-.4025,-.123;-2.4373,-.2416,-1.4456;-2.928,-1.6364,-1.8809;-3.518,-2.1289,-1.104;-3.5597,-1.5717,-2.7829;-2.0799,-2.2905,-2.1074;-1.6609,.3205,-2.65;-1.377,1.3667,-2.5031;-.7372,-.2471,-2.8134;-2.2613,.2642,-3.5729;-3.6946,.6262,-1.2624;-4.2804,.6705,-2.1955;-4.3548,.2228,-.4878;-3.4583,1.6585,-.9857;-2.0439,-.5722,1.4197;-3.0671,-1.716,1.4722;-3.3722,-1.9291,2.5101;-3.9765,-1.4755,.9119;-2.6492,-2.635,1.0483;-.9024,-.9492,2.3809;-.3751,-1.8418,2.0322;-.1629,-.1434,2.4516;-1.2819,-1.1426,3.398;-2.7206,.6772,2.0097;-3.1289,.4663,3.0116;-2.0101,1.5027,2.118;-3.548,1.0334,1.389;-.8084,-1.4512,-.3416; tbu_indenoPy_hydride 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 22 22 22 23 23 23 24 24 24 28 28 28 32 32 32 36 36 36 37 37 37 41 41 41 45 45 45 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 36 49 24 28 32 25 26 27 29 30 31 33 34 35 37 41 45 38 39 40 42 43 44 46 47 48 1.4118 1.3824 1.5075 1.4139 1.4912 1.4095 1.6469 1.3895 1.0841 1.3914 1.0866 1.0862 1.0957 1.0957 1.4974 1.4108 1.3318 1.3788 1.3891 1.0879 1.3341 1.3938 1.0861 1.0839 1.6954 1.6845 1.2184 1.5414 1.5392 1.5387 1.0928 1.1031 1.0947 1.094 1.0964 1.1024 1.1026 1.0948 1.0946 1.5355 1.5392 1.5385 1.1026 1.0949 1.095 1.0938 1.0959 1.1027 1.1023 1.0945 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 3 23 23 36 22 22 22 24 24 28 23 23 23 25 25 26 23 23 23 29 29 30 23 23 23 33 33 34 22 22 22 37 37 41 36 36 36 38 38 39 36 36 36 42 42 43 36 36 36 46 46 47 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 32 32 32 32 32 32 36 36 36 36 36 36 37 37 37 37 37 37 41 41 41 41 41 41 45 45 45 45 45 45 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 36 49 36 49 49 24 28 32 28 32 32 25 26 27 26 27 27 29 30 31 30 31 31 33 34 35 34 35 35 37 41 45 41 45 45 38 39 40 39 40 40 42 43 44 43 44 44 46 47 48 47 48 48 121.9314 112.0308 126.0378 121.9659 106.0176 132.0162 113.6796 127.1335 119.1805 124.7048 117.8324 117.4626 120.1757 119.8159 120.0083 117.5381 121.0623 121.3996 111.9239 111.8443 102.427 107.1868 111.7168 111.8187 109.0834 128.696 122.2183 110.4352 129.6341 119.9296 119.7626 124.5939 115.6431 117.7676 121.1732 121.0591 118.2718 120.2913 121.4362 117.214 111.9179 108.1482 108.2015 118.9208 103.6705 105.2394 109.3465 109.4654 117.7718 105.6665 106.4862 107.4215 112.2702 111.1099 110.6368 107.3754 107.2239 108.0248 112.027 110.6408 111.2053 107.2422 107.6131 107.9191 110.8546 111.6656 112.6778 107.0557 106.8997 107.3884 111.4354 107.9538 116.129 106.8838 107.3761 106.5942 111.1345 111.8654 110.9526 107.1162 107.9253 107.6508 110.9903 111.1384 111.3279 107.1792 108.4732 107.5606 110.8625 111.4028 112.3041 107.1452 107.3279 107.5497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 36 36 36 49 49 49 3 3 3 23 23 23 49 49 49 22 22 22 28 28 28 32 32 32 22 22 22 24 24 24 32 32 32 22 22 22 24 24 24 28 28 28 22 22 22 41 41 41 45 45 45 22 22 22 37 37 37 45 45 45 22 22 22 37 37 37 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 36 36 36 36 36 36 36 36 36 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 32 32 32 32 32 32 32 32 32 37 37 37 37 37 37 37 37 37 41 41 41 41 41 41 41 41 41 45 45 45 45 45 45 45 45 45 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 36 49 23 36 49 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 28 32 24 28 32 24 28 32 37 41 45 37 41 45 37 41 45 25 26 27 25 26 27 25 26 27 29 30 31 29 30 31 29 30 31 33 34 35 33 34 35 33 34 35 38 39 40 38 39 40 38 39 40 42 43 44 42 43 44 42 43 44 46 47 48 46 47 48 46 47 48 0.6072 -179.2107 -179.4222 0.7599 -0.0417 179.9066 179.9919 -0.0597 -120.2737 119.4278 -0.4639 59.6955 -60.603 179.5053 -0.798 -179.8578 178.9665 -0.0934 -0.7706 178.6897 179.4373 -1.1024 0.5127 -179.6417 179.6542 -0.5001 -125.5242 101.5968 -11.9165 55.4619 -77.4171 169.0696 0.0021 179.931 -179.8441 0.0849 -0.2534 179.7984 179.8178 -0.1304 -0.0421 -179.6413 119.912 -59.6872 -119.9517 60.4491 0.4987 -179.8575 -179.0034 0.6404 179.8122 -0.7907 179.5392 -0.3967 -0.0274 -179.9633 -179.5541 0.1467 0.217 179.9178 0.3675 -179.8529 -0.3709 179.9319 179.5651 -0.1321 150.8204 35.5024 -87.5234 -81.8871 162.7949 39.7691 34.4368 -80.8813 156.093 -178.0522 -60.9743 58.585 52.906 169.9839 -70.4567 -62.5852 54.4927 174.052 63.5368 -176.197 -56.2085 -178.735 -58.4687 61.5198 -64.7006 55.5656 175.5542 -69.9645 49.6447 169.5656 172.3871 -68.0037 51.9172 59.002 178.6112 -61.4679 178.7301 -61.9913 58.9729 -58.1555 61.1231 -177.9127 54.676 173.9546 -65.0812 170.9202 -69.4023 50.8305 53.1947 172.8722 -66.8949 -60.8659 58.8115 179.0444 -55.1438 64.0338 -176.0836 64.8436 -175.9787 -56.0961 179.4327 -61.3897 58.4929 179.2433 -61.5328 59.1871 53.7921 173.0159 -66.2642 -60.4628 58.761 179.4809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00221 0.00271 0.00325 0.00382 0.00447 0.00484 0.00608 0.00887 0.00939 0.01255 0.01509 0.01613 0.01725 0.01737 0.01978 0.02050 0.02087 0.02256 0.02586 0.02715 0.02883 0.02931 0.03058 0.03136 0.03253 0.03783 0.03822 0.03996 0.04389 0.04457 0.04483 0.04526 0.04536 0.04565 0.04567 0.04624 0.04643 0.04663 0.04715 0.04732 0.04768 0.04818 0.05078 0.05097 0.05568 0.05894 0.06322 0.06951 0.07130 0.08267 0.10618 0.10924 0.11345 0.11432 0.11481 0.11523 0.11790 0.11815 0.11928 0.11991 0.12163 0.12475 0.12755 0.13052 0.13343 0.13432 0.13584 0.13730 0.14063 0.14262 0.14406 0.14844 0.15086 0.15390 0.15839 0.16156 0.16456 0.16716 0.16929 0.17553 0.17691 0.19127 0.19296 0.19468 0.19861 0.20374 0.20934 0.21376 0.21993 0.23138 0.23863 0.25535 0.26303 0.26649 0.26932 0.27286 0.27563 0.28235 0.29724 0.30309 0.30659 0.31410 0.31463 0.31609 0.31628 0.31717 0.31810 0.32025 0.32323 0.32894 0.33158 0.33318 0.33406 0.33499 0.33541 0.33712 0.33927 0.34005 0.34104 0.34186 0.34364 0.34584 0.34789 0.34841 0.35502 0.35633 0.35673 0.36195 0.36770 0.37841 0.39245 0.40017 0.44220 0.45417 0.46419 0.47180 0.50236 0.52074 0.55788 0.61334 Angle between quadratic step and forces= 74.40 degrees. 1 2 0.00059580 0.00000014 0.00000007 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 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.66794 2.61239 2.84872 2.67185 2.81797 2.66352 3.11223 2.62571 2.04866 2.62928 2.05342 2.05256 2.07060 2.07060 2.82959 2.66612 2.51666 2.60559 2.62498 2.05582 2.52108 2.63386 2.05246 2.04822 3.20378 3.18326 2.30245 2.91287 2.90872 2.90767 2.06509 2.08454 2.06869 2.06727 2.07191 2.08329 2.08369 2.06885 2.06853 2.90175 2.90863 2.90743 2.08353 2.06904 2.06922 2.06703 2.07097 2.08374 2.08299 2.06836 2.06718 2.12810 1.95531 2.19978 2.12871 1.85036 2.30412 1.98408 2.21890 2.08009 2.17651 2.05656 2.05011 2.09746 2.09118 2.09454 2.05143 2.11294 2.11882 1.95344 1.95205 1.78769 1.87076 1.94983 1.95160 1.90387 2.24617 2.13311 1.92746 2.26254 2.09317 2.09025 2.17457 2.01835 2.05543 2.11487 2.11288 2.06423 2.09948 2.11946 2.04577 1.95334 1.88754 1.88847 2.07556 1.80939 1.83677 1.90846 1.91053 2.05551 1.84423 1.85854 1.87486 1.95948 1.93923 1.93098 1.87405 1.87141 1.88539 1.95524 1.93105 1.94090 1.87173 1.87820 1.88354 1.93478 1.94893 1.96660 1.86847 1.86575 1.87428 1.94491 1.88415 2.02683 1.86547 1.87407 1.86042 1.93966 1.95242 1.93649 1.86953 1.88365 1.87886 1.93715 1.93973 1.94304 1.87063 1.89321 1.87729 1.93492 1.94435 1.96008 1.87004 1.87323 1.87710 0.01060 -3.12782 -3.13151 0.01326 -0.00073 3.13996 3.14145 -0.00104 -2.09917 2.08441 -0.00810 1.04188 -1.05772 3.13296 -0.01393 -3.13911 3.12355 -0.00163 -0.01345 3.11872 3.13177 -0.01924 0.00895 -3.13534 3.13556 -0.00873 -2.19081 1.77320 -0.20798 0.96799 -1.35118 2.95082 0.00004 3.14039 -3.13887 0.00148 -0.00442 3.13807 3.13841 -0.00228 -0.00074 -3.13533 2.09286 -1.04174 -2.09355 1.05504 0.00870 -3.13911 -3.12420 0.01118 3.13831 -0.01380 3.13355 -0.00692 -0.00048 -3.14095 -3.13381 0.00256 0.00379 3.14016 0.00641 -3.13902 -0.00647 3.14040 3.13400 -0.00231 2.63231 0.61963 -1.52757 -1.42920 2.84131 0.69410 0.60104 -1.41164 2.72434 -3.10760 -1.06420 1.02250 0.92338 2.96678 -1.22970 -1.09232 0.95108 3.03778 1.10893 -3.07522 -0.98102 -3.11951 -1.02047 1.07372 -1.12924 0.96980 3.06400 -1.22111 0.86646 2.95948 3.00872 -1.18689 0.90613 1.02978 3.11735 -1.07282 3.11943 -1.08195 1.02927 -1.01500 1.06680 -3.10516 0.95428 3.03608 -1.13588 2.98312 -1.21130 0.88716 0.92842 3.01719 -1.16754 -1.06231 1.02646 3.12491 -0.96244 1.11760 -3.07324 1.13174 -3.07141 -0.97906 3.13169 -1.07145 1.02089 3.12839 -1.07395 1.03301 0.93885 3.01970 -1.15653 -1.05528 1.02557 3.13253 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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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= 4.68D-14 1.00D-09 XBig12= 1.57D+02 4.75D+00. AX will form 48 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.68D-14 1.00D-09 XBig12= 1.54D+01 4.52D-01. 147 vectors produced by pass 2 Test12= 4.68D-14 1.00D-09 XBig12= 4.09D-01 7.98D-02. 147 vectors produced by pass 3 Test12= 4.68D-14 1.00D-09 XBig12= 4.90D-03 8.59D-03. 147 vectors produced by pass 4 Test12= 4.68D-14 1.00D-09 XBig12= 4.39D-05 7.26D-04. 147 vectors produced by pass 5 Test12= 4.68D-14 1.00D-09 XBig12= 3.38D-07 4.69D-05. 146 vectors produced by pass 6 Test12= 4.68D-14 1.00D-09 XBig12= 2.24D-09 3.80D-06. 57 vectors produced by pass 7 Test12= 4.68D-14 1.00D-09 XBig12= 1.31D-11 2.17D-07. 4 vectors produced by pass 8 Test12= 4.68D-14 1.00D-09 XBig12= 8.73D-14 1.90D-08. 3 vectors produced by pass 9 Test12= 4.68D-14 1.00D-09 XBig12= 6.10D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 1092 with 150 vectors. Isotropic polarizability for W= 0.000000 314.00 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|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 1.10444 0.88471 0.21969 0.24462 0.16958 0.75844 0.51310 0.53859 0.43361 0.40893 0.24219 0.19844 0.36391 -0.21501 0.06794 -0.10880 0.03026 0.00442 0.00836 0.01360 0.02316 0.02339 1.10445 0.88473 0.23940 0.21566 0.17562 0.75529 0.53517 0.51147 0.45112 0.43814 0.10612 0.19508 0.38954 -0.07351 -0.02567 -0.04553 -0.12593 0.00442 0.01070 0.00710 0.01694 0.03161 1.10470 0.88446 0.23220 0.24056 0.13888 0.76716 0.53392 0.55254 0.36054 0.54883 0.21462 0.21039 0.31505 -0.22131 0.00953 -0.03487 -0.04139 0.00364 0.00913 0.00857 0.02405 0.01410 1.10443 0.88458 0.22834 0.23878 0.17038 0.75305 0.51803 0.52731 0.42974 0.46419 0.25108 0.15852 0.39426 -0.24547 0.05771 -0.03800 0.04545 0.00391 0.00355 0.00948 0.02333 0.01920 1.10442 0.88464 0.23834 0.23171 0.16749 0.75421 0.53104 0.51937 0.42781 0.45105 0.16277 0.23974 0.37809 -0.05169 0.02282 0.11157 0.02907 0.00374 0.01167 0.00458 0.02083 0.01949 1.10434 0.88469 0.23441 0.23121 0.17892 0.74667 0.52482 0.51839 0.45324 0.46595 0.16300 0.22014 0.39404 0.15222 -0.02741 -0.06858 0.02585 0.00377 0.00835 0.00670 0.01667 0.02311 0.27661 0.48287 0.08775 -0.05229 0.01460 0.00427 0.00587 0.27348 0.50074 0.05205 -0.05199 0.00581 0.01242 0.00606 0.27270 0.50155 0.05942 -0.03454 0.00795 0.01040 0.00659 1.10427 0.88496 0.21577 0.21009 0.21720 0.74179 0.52493 0.51579 0.52097 0.35474 0.23957 0.19761 0.35893 0.42426 0.02766 -0.02826 0.06113 0.00884 0.01388 0.01045 0.01536 0.01090 0.26925 0.48167 0.01607 -0.00466 0.00647 0.00577 0.01050 0.26921 0.48182 0.01647 -0.00114 0.00686 0.00581 0.01008 1.10457 0.88464 0.23140 0.23033 0.16148 0.76984 0.53513 0.51798 0.42071 0.40276 0.21062 0.03548 0.33115 0.23325 0.23929 0.20090 0.12194 0.00542 0.00938 0.01818 0.03158 0.03758 1.10439 0.88472 0.24091 0.22759 0.17093 0.75723 0.53575 0.52200 0.43822 0.42313 0.20388 0.24481 0.36868 -0.30903 0.14322 -0.04112 -0.06195 0.00442 0.00931 0.01035 0.02534 0.02138 1.10450 0.88462 0.23494 0.22997 0.16632 0.75923 0.51903 0.52106 0.42401 0.45806 0.10570 0.22192 0.35764 -0.31359 0.03723 0.00409 0.02824 0.00471 0.01453 0.00634 0.03781 0.02393 1.10442 0.88465 0.23308 0.24002 0.16505 0.75602 0.52137 0.53818 0.42562 0.46141 0.24068 0.13965 0.35507 -0.49495 0.12678 -0.04219 0.04012 0.00369 0.00467 0.01157 0.02182 0.01895 1.10436 0.88471 0.23540 0.23303 0.17434 0.74981 0.52665 0.52344 0.44484 0.46022 0.20487 0.20008 0.39047 0.25324 0.02287 0.08907 0.00856 0.00376 0.00661 0.00725 0.01671 0.02146 0.27465 0.49800 0.04052 -0.05718 0.00432 0.01304 0.00522 0.27214 0.49857 0.03830 -0.05486 0.01385 0.00506 0.00563 0.27212 0.49629 0.03562 -0.04180 0.00895 0.00953 0.00628 1.09563 0.89546 0.31399 0.24885 0.20510 0.88817 0.68315 0.56817 0.48517 0.79367 0.39179 0.23264 0.43017 -0.18520 -0.16362 -0.08311 -0.07871 0.00374 0.00530 0.00558 0.00926 0.01230 1.13197 0.85486 0.15628 0.17004 0.16073 0.58272 0.35843 0.37798 0.35801 0.14235 0.09917 0.15947 0.06442 0.19635 0.40322 0.34820 0.25170 0.02770 0.02388 0.01048 0.01047 0.02857 1.10452 0.88511 0.20342 0.19192 0.21677 0.72518 0.49455 0.47395 0.52220 0.54957 0.29583 0.23746 0.34864 -0.32572 -0.04898 -0.15932 0.03390 0.01283 0.01278 0.01233 0.01259 0.01741 1.10436 0.88484 0.21354 0.21400 0.21047 0.74071 0.50399 0.50733 0.49747 0.47449 0.33697 0.28194 0.32709 0.13167 0.04665 -0.01744 -0.00098 0.00692 0.01396 0.00850 0.00577 0.01346 0.27448 0.47877 0.10048 0.01581 0.00714 0.00617 0.00965 0.27292 0.48666 0.11386 0.00567 0.00721 0.00452 0.00973 0.27303 0.47607 0.07654 -0.01456 0.00998 0.00697 0.00508 1.10435 0.88487 0.21460 0.21533 0.20860 0.73924 0.50622 0.50652 0.49695 0.47460 0.32117 0.34510 0.29550 0.16559 0.01848 0.02422 0.03860 0.01416 0.01202 0.00387 0.00919 0.00948 0.27373 0.47680 0.07289 -0.00585 0.00549 0.01204 0.00511 0.27255 0.47846 0.07325 -0.02996 0.01017 0.00695 0.00469 0.27279 0.48581 0.10256 -0.00485 0.00694 0.00489 0.00963 1.10436 0.88481 0.21267 0.21359 0.21216 0.73917 0.50459 0.50358 0.49987 0.47260 0.30373 0.31618 0.33723 0.04318 0.02146 0.00389 0.01351 0.00683 0.01753 0.00497 0.01228 0.00721 0.27253 0.48352 0.10523 -0.00637 0.00659 0.00474 0.01019 0.27415 0.47891 0.10075 -0.02038 0.00725 0.00608 0.00923 0.27444 0.48336 0.10111 0.00142 0.00541 0.01153 0.00556 1.10451 0.88509 0.19716 0.19251 0.22376 0.72585 0.48161 0.47479 0.53493 0.53951 0.27195 0.23832 0.37254 -0.28507 -0.08912 -0.10320 0.01251 0.01101 0.01512 0.01210 0.01156 0.01925 1.10435 0.88486 0.21325 0.21437 0.21093 0.73931 0.50474 0.50767 0.49772 0.47438 0.30748 0.30957 0.33887 0.16320 0.02212 0.01133 0.01724 0.00954 0.01148 0.00787 0.01100 0.00893 0.27273 0.48505 0.10489 0.00420 0.00525 0.00488 0.01139 0.27435 0.48090 0.10273 -0.00388 0.00989 0.00529 0.00736 0.27326 0.47429 0.07496 -0.01590 0.00605 0.00955 0.00624 1.10435 0.88485 0.21509 0.21562 0.20805 0.73897 0.50859 0.50798 0.49487 0.47740 0.29644 0.35870 0.30588 -0.02129 -0.01837 0.03009 -0.00166 0.01582 0.00840 0.00445 0.00407 0.01563 0.27286 0.46760 0.08420 -0.01165 0.00661 0.00962 0.00605 0.27329 0.47664 0.09258 -0.02065 0.00818 0.00925 0.00489 0.27282 0.48663 0.11041 -0.01136 0.00553 0.00514 0.01078 1.10434 0.88483 0.21387 0.21630 0.20954 0.73789 0.50417 0.51040 0.49665 0.47793 0.33769 0.30024 0.33525 0.11369 0.03072 0.00246 0.01783 0.01131 0.01127 0.00594 0.00609 0.01374 0.27254 0.48431 0.10292 -0.00796 0.00577 0.00496 0.01077 0.27359 0.47381 0.07871 -0.01808 0.00867 0.00895 0.00499 0.27442 0.47639 0.09931 0.00563 0.00917 0.00549 0.00799 0.26782 0.50903 0.32557 0.09357 0.00383 0.00628 0.00199 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 0.072429 0.198079 0.124712 -0.001827 -0.262763 -0.260494 0.180303 0.201424 0.175938 -0.630844 0.214929 0.210883 -0.733623 0.075854 0.169716 0.244337 -0.561763 0.221435 0.221313 0.212999 0.242498 -0.917017 0.183099 -0.505711 0.107478 0.099430 0.166892 -0.608652 0.159780 0.183892 0.122224 -0.435415 0.123575 0.144001 0.117176 0.153320 -0.570201 0.111610 0.123355 0.171555 -0.353916 0.164699 0.155828 0.120041 -0.542139 0.126684 0.169354 0.121603 -0.208084 -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 0.072429 0.198079 0.124712 0.178476 -0.061339 -0.084556 -0.205032 -0.733623 0.075854 0.391151 0.465650 -0.348763 0.242498 -1.125100 0.183099 -0.131911 -0.142757 -0.050662 0.153320 -0.163680 0.086652 -0.124498 -1.00000 361.605 -15.213 344.196 5.013 -4.100 236.213 322.559 -9.136 330.502 2.918 -0.749 229.246 -16.6335 -8.9201 0.0001 0.0003 0.0004 22.0577 28.4101 55.7747 60.4140 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 26.0405 53.4081 58.5840 100.0683 110.5142 116.1981 119.6541 159.9806 201.5788 220.1937 224.0239 237.0932 241.6637 256.4277 262.9118 270.4329 284.2190 287.2480 303.6834 316.4404 326.7971 341.2269 341.3750 387.4677 406.8029 416.2540 422.8783 429.9650 434.3351 474.0180 485.0630 521.8280 545.4339 564.5978 569.9440 602.8682 646.7678 650.0914 714.7979 732.8696 744.6294 773.9878 783.3081 795.3736 798.8926 832.2271 853.6367 860.2729 879.1571 918.8689 932.7013 937.5096 940.7467 943.0384 946.7308 948.7794 951.4865 952.6115 982.6726 1000.8211 1003.9804 1014.1279 1032.2866 1037.8537 1043.9207 1044.4324 1081.3886 1102.6020 1113.7408 1125.2566 1164.2844 1166.6212 1175.5251 1197.8313 1204.6933 1210.1857 1216.8357 1221.4444 1226.0906 1227.3953 1235.6552 1242.2609 1251.5947 1284.6699 1320.3878 1337.7404 1363.7561 1376.5194 1380.7884 1383.5602 1385.9032 1407.2955 1414.7975 1438.7294 1449.0217 1456.8454 1469.2389 1475.4652 1477.0725 1479.3015 1488.3800 1489.6667 1493.3809 1495.6282 1503.3172 1506.5361 1510.7033 1513.2084 1514.9843 1521.6091 1621.9724 1639.2298 1658.1853 1676.6334 2424.1936 2959.8197 2961.3533 2966.4727 2967.7414 2973.4253 2978.4610 3041.8728 3053.6867 3058.2127 3060.4127 3064.8075 3066.5069 3071.7584 3077.5711 3096.0506 3098.4103 3102.1024 3112.0193 3116.1371 3120.1245 3150.1827 3158.0229 3174.3486 3178.2433 3202.5393 3206.0888 3.8918 2.4220 3.7874 3.1108 3.3806 4.3933 4.1575 3.6958 1.1842 2.8842 1.4827 1.9096 2.0596 2.1607 2.3286 2.5684 2.1311 1.7413 1.7871 3.0897 1.2598 1.4029 1.1978 2.1232 2.3252 2.1960 2.3375 4.1225 3.4903 2.3448 3.0756 3.2503 2.9607 3.5320 4.7457 3.5214 7.1947 6.0257 4.0596 4.9982 4.1968 2.5201 1.4018 2.4409 1.9133 5.1375 2.6059 5.0601 2.2939 1.4520 2.3770 1.4854 1.6682 2.1175 1.4997 1.5603 1.2309 1.6185 1.6831 1.4271 1.3252 1.3634 1.4172 1.7140 2.8868 1.4710 2.2507 1.7906 1.4191 1.5241 1.4596 1.1427 1.5066 1.4964 2.2148 2.6041 2.3115 2.3907 2.4494 2.6516 2.6757 1.9388 3.4147 2.3792 2.4727 2.8446 3.6207 1.2437 1.2479 1.2440 1.2423 1.2254 1.2278 2.5480 1.9265 1.4329 1.0512 1.0526 1.0492 1.0472 1.0473 1.0493 1.0657 1.2125 1.8302 1.0664 1.1799 1.4085 1.4305 1.0534 6.5354 6.9632 6.5861 7.2990 1.0840 1.0544 1.0552 1.0534 1.0534 1.0541 1.0548 1.0603 1.0828 1.0796 1.0789 1.0807 1.0804 1.0778 1.1025 1.1008 1.0992 1.0999 1.0985 1.0964 1.0950 1.0892 1.0857 1.0903 1.0944 1.0911 1.0966 0.0016 0.0041 0.0077 0.0184 0.0243 0.0349 0.0351 0.0557 0.0284 0.0824 0.0438 0.0632 0.0709 0.0837 0.0948 0.1107 0.1014 0.0846 0.0971 0.1823 0.0793 0.0962 0.0822 0.1878 0.2267 0.2242 0.2463 0.4490 0.3879 0.3104 0.4264 0.5215 0.5189 0.6634 0.9083 0.7541 1.7732 1.5004 1.2221 1.5817 1.3710 0.8895 0.5068 0.9098 0.7195 2.0965 1.1188 2.2064 1.0446 0.7223 1.2183 0.7692 0.8699 1.1095 0.7920 0.8275 0.6566 0.8653 0.9576 0.8422 0.7870 0.8261 0.8898 1.0878 1.8535 0.9454 1.5507 1.2826 1.0372 1.1370 1.1658 0.9163 1.2266 1.2650 1.8938 2.2470 2.0166 2.1015 2.1695 2.3536 2.4070 1.7628 3.1515 2.3135 2.5400 2.9993 3.9675 1.3885 1.4018 1.4031 1.4058 1.4299 1.4480 3.1074 2.3832 1.7918 1.3370 1.3501 1.3487 1.3502 1.3669 1.3720 1.4003 1.5980 2.4369 1.4260 1.5865 1.9002 1.9344 1.4369 10.1300 11.0240 10.6696 12.0890 3.7534 5.4422 5.4522 5.4616 5.4661 5.4912 5.5131 5.7807 5.9491 5.9490 5.9540 5.9810 5.9859 5.9921 6.1522 6.2168 6.2173 6.2359 6.2683 6.2724 6.2809 6.3685 6.3793 6.4733 6.5131 6.5935 6.6411 2.6009 0.1511 0.0141 0.5317 0.6867 1.0710 0.4606 0.4613 0.0744 1.1608 0.0726 1.0260 7.3791 0.5418 0.1714 0.6116 0.6703 0.3262 0.1037 0.4616 0.2675 0.1393 0.1813 0.0721 0.8692 0.0392 0.8307 1.5539 0.4143 0.3830 1.0593 0.2682 0.1709 0.0260 0.0933 1.2981 20.1010 2.4777 0.4679 0.9618 0.5345 34.4757 81.5376 2.5206 1.7234 13.2456 13.9548 8.9794 31.2746 0.7621 1.4092 0.0652 0.3213 3.5769 0.7247 0.4131 0.0729 2.2236 0.7534 1.9554 7.5651 5.7692 1.9655 2.9645 3.3745 4.6113 1.1906 9.6192 36.6456 22.0838 44.8189 0.0532 0.7846 0.4449 3.8361 0.3975 0.8572 12.3381 7.8275 4.7016 3.2728 19.2202 35.7572 11.7482 3.5954 2.0216 7.7095 0.9188 6.5765 4.8895 13.0866 25.2248 7.8629 8.4930 83.9617 38.7312 2.0144 1.5782 2.3377 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