Gaussian 16 GINC-IRENE4528 PENASFRA cyclo_biphenylene_h2 AS64L-G16RevC.02 31-May-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 253.02099999999996 0 1 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;;s17s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.3878,1.1218,.1534;1.1323,2.3009,-.0359;2.3975,1.4673,-.1924;1.62,.3042,.0191;3.7425,1.3914,-.4147;2.1419,-.9467,.0425;4.2982,.0786,-.4131;4.3738,2.2556,-.5826;3.538,-1.0544,-.1925;5.3595,-.0357,-.5864;4.0209,-2.0229,-.1961;.5186,3.5244,-.0088;1.0337,4.4676,-.1471;-.8787,3.4815,.2206;-1.4258,4.4178,.2601;-1.5808,2.2942,.3948;-.9645,1.0138,.3585;-2.6507,2.3606,.5642;1.2556,-2.0704,.3178;1.1293,-2.9844,-.8353;2.0755,-3.5003,-1.022;.3531,-3.7168,-.6178;.8434,-2.4062,-1.7137;1.6389,-2.7954,1.5461;.8721,-3.5433,1.7562;2.6056,-3.2834,1.4287;1.6798,-2.0819,2.3696;.1806,-1.5846,.6157;-.6935,-1.1786,1.0667;-1.6466,-.4491,.4436;-2.9584,-.6309,1.374;-2.8804,-.0713,2.3171;-1.8534,-1.1283,-1.0177;-1.0147,-.9264,-1.6951;-3.1586,-.626,-1.6436;-3.0857,.4564,-1.8179;-3.3281,-1.0824,-2.6282;-4.2353,-.2147,.6253;-4.239,.8709,.4665;-5.128,-.4336,1.2287;-4.362,-.901,-.7372;-4.453,-1.9856,-.5865;-5.2843,-.5754,-1.2309;-3.0595,-1.6897,1.656;-1.9184,-2.2244,-.9169; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cyclo_biphenylene_h2.log nprocshared=128 mem=30GB chk=cyclo_biphenylene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 cyclo_biphenylene_h2 Add virtual bond connecting atoms N19 and H28 Dist= 2.30D+00. Add virtual bond connecting atoms H29 and H28 Dist= 2.01D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4073 1.4849 1.372 1.5232 1.3691 1.415 1.3654 1.3556 1.4256 1.0833 1.4198 1.4574 1.3821 1.0814 1.0823 1.0835 1.4166 1.0852 1.3903 1.4215 1.0853 1.6164 1.4768 1.4769 1.2168 1.0937 1.0891 1.0898 1.0915 1.0893 1.0904 1.0641 1.3522 1.6186 1.6246 1.0994 1.5376 1.1003 1.0968 1.5322 1.1026 1.0987 1.0984 1.5314 1.0972 1.0996 1.5309 1.0988 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.5799 127.4077 142.0108 89.6995 120.5953 149.7052 88.7429 149.9331 121.324 90.9692 145.6896 123.3367 115.7904 123.7003 120.5091 116.4673 118.7267 124.8015 122.7275 118.6673 118.6044 120.3384 120.475 119.1859 124.2126 114.7225 121.0649 118.4926 122.9791 118.5282 123.1643 117.7232 119.1125 111.1173 119.6692 129.1208 112.441 112.1984 106.0005 111.577 111.2697 102.8035 110.565 108.7363 108.8655 109.481 109.8541 109.3129 108.311 111.1372 108.4622 109.7079 109.2253 109.9527 126.1229 102.4196 118.2889 112.6289 104.2259 106.1808 111.5265 112.2366 111.2679 109.2623 109.8062 106.0502 107.9968 112.4073 109.8052 109.9283 109.7981 106.5331 108.2413 109.3432 111.1865 111.6355 106.1061 108.8438 109.5482 109.9474 110.6794 112.3814 105.8834 108.3276 109.3882 112.4104 108.8829 109.9652 109.1001 109.7215 106.5825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A92 A93 19 19 28 28 29 29 1 1 -1 -2 182.5442 estimate D2E/DX2|estimate D2E/DX2 191.0028 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.676 -179.3732 -178.9486 1.0022 -0.7277 178.3938 178.7878 -2.0906 -1.4292 175.3817 179.1806 -4.0084 -0.7095 179.2772 179.3744 -0.6389 179.9862 0.0654 -0.1112 179.9679 0.6725 -178.7348 -179.3197 1.273 179.7828 -0.0877 -0.2329 179.8967 179.5456 -1.1869 -1.5057 177.7618 -0.4447 179.8917 179.4302 -0.2334 0.7925 -179.5289 -178.4252 1.2534 114.9007 -118.3536 -6.8841 -65.8979 60.8478 172.3173 0.1673 -179.5154 179.8311 0.1484 179.6389 -0.4913 -0.2847 179.5851 -0.0359 -179.9239 179.8339 -0.0541 0.9244 -175.5034 -179.189 4.3831 35.6247 149.4711 -78.0126 -148.2107 -34.3643 98.1519 67.6756 -172.1004 -53.0905 -59.4024 60.8216 179.8315 -173.5865 -53.3626 65.6474 173.3892 -66.0284 54.9548 -59.4012 61.1812 -177.8356 59.9336 -179.4839 -58.5008 68.5967 -56.7539 -175.3264 -79.0086 157.1803 39.2942 -39.9456 83.5554 -157.2862 72.9099 -163.589 -44.4306 -172.9454 -49.4444 69.714 38.4306 -84.1093 156.9139 -72.8891 164.5709 45.5942 174.186 51.6461 -67.3306 -68.9002 174.4723 51.8452 55.976 -60.6516 176.7213 171.1884 54.5608 -68.0663 63.9547 -179.2123 -56.5425 -60.118 56.715 179.3848 -176.0366 -59.2036 63.4662 60.1543 -60.8522 -177.2867 -60.6347 178.3588 61.9243 -176.2441 62.7493 -53.6851 -57.3754 63.5065 179.9283 64.2978 -174.8203 -58.3986 179.2722 -59.8459 56.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00429 0.00521 0.00582 0.00622 0.00650 0.00702 0.01092 0.01275 0.01345 0.01625 0.01725 0.01771 0.01783 0.01885 0.01925 0.01952 0.01980 0.02013 0.02065 0.02072 0.02095 0.02132 0.02233 0.02250 0.02265 0.02481 0.03365 0.03685 0.03717 0.03960 0.04030 0.04237 0.04536 0.04716 0.04763 0.05104 0.05240 0.05441 0.05592 0.05899 0.06083 0.06103 0.06192 0.06286 0.06505 0.07576 0.07847 0.08198 0.08262 0.08288 0.08325 0.08410 0.08979 0.12128 0.12301 0.12553 0.13154 0.14536 0.15371 0.15903 0.15952 0.15992 0.16000 0.16000 0.16000 0.16010 0.16024 0.16040 0.16090 0.16160 0.16587 0.16956 0.17480 0.20240 0.21959 0.22157 0.22219 0.22295 0.22595 0.23368 0.23620 0.23933 0.24816 0.25044 0.27179 0.28202 0.28485 0.28564 0.29285 0.30291 0.33042 0.33407 0.33647 0.33730 0.33764 0.33813 0.33832 0.33848 0.34159 0.34193 0.34241 0.34450 0.34634 0.34722 0.34767 0.34889 0.34907 0.34941 0.35190 0.35362 0.35375 0.35544 0.35577 0.35600 0.35789 0.36351 0.36913 0.39105 0.40137 0.40506 0.41843 0.43087 0.46705 0.47242 0.48196 0.50077 0.50298 0.51446 -5.10492937e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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1.06041 -1.04970 -3.08072 -1.04079 3.13229 1.10127 -3.06180 1.11127 -0.91975 -1.00565 1.10173 3.13468 1.11439 -3.06141 -1.02846 3.11686 -1.05894 0.97401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001711 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.508587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4088 1.4876 1.3727 1.5196 1.3703 1.4199 1.3638 1.3542 1.4248 1.0831 1.4166 1.469 1.379 1.0838 1.0844 1.0834 1.415 1.0856 1.3928 1.4227 1.0856 1.6303 1.4879 1.4891 1.0569 1.0894 1.0888 1.0871 1.0893 1.089 1.0881 1.5183 1.2669 1.631 1.6492 1.0993 1.5382 1.1011 1.1021 1.5338 1.103 1.0991 1.0979 1.5309 1.0978 1.0981 1.5308 1.0996 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4499 127.9272 141.6216 89.9579 120.6901 149.3496 88.7426 149.8554 121.3981 90.8406 147.0677 122.0697 116.247 123.4737 120.2787 117.9217 119.1217 122.9384 122.6214 118.8307 118.5462 119.723 120.7779 119.4988 124.3592 114.333 121.3074 118.3984 123.0897 118.5115 123.645 117.5416 118.8132 110.2884 119.212 130.4235 113.2371 112.1522 105.6157 112.1127 108.3788 104.6836 109.1902 108.4539 108.4126 110.2555 110.5645 109.9113 108.4498 109.3565 108.1483 110.4383 110.0016 110.389 112.9467 105.0403 116.0861 108.5326 107.844 109.2458 109.8469 111.7994 113.2444 109.0327 109.3004 105.5168 107.5717 112.3696 111.3266 110.3368 108.4497 106.2542 107.8759 109.156 111.3831 111.583 106.3556 108.644 109.5456 110.0486 111.0521 112.3668 105.9096 107.8584 109.3531 112.2503 108.8466 110.0029 109.1172 109.9205 106.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 19 28 29 1 -1 182.5326 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.7021 -178.8908 -178.9577 1.4494 -0.7516 177.2631 178.8163 -3.169 -1.965 175.1884 178.5828 -4.2638 -0.7358 -179.8591 178.5775 -0.5459 179.845 0.0625 0.6436 -179.139 0.6969 -178.0296 -179.8188 1.4547 178.6478 -1.0538 -0.3254 179.973 -179.202 -0.7095 -1.5448 176.9478 -0.6203 179.8567 179.0915 -0.4315 0.5884 -179.6229 -177.8425 1.9462 118.6502 -113.2441 0.2067 -62.9369 65.1688 178.6197 0.5026 -179.2889 -179.9732 0.2354 179.4914 -0.7319 -0.2985 179.4782 0.0726 179.9202 179.849 -0.3034 1.1779 -175.558 -178.6679 4.5963 46.0205 165.0225 -70.7269 -137.4875 -18.4856 105.7651 67.7572 -172.0712 -52.7643 -60.369 59.8027 179.1096 -175.4126 -55.241 64.0659 174.1509 -65.3599 54.8884 -57.1508 63.3384 -176.4133 60.1262 -179.3846 -59.1363 66.9571 -61.3668 -178.8217 -82.3653 153.2443 33.8927 -47.0539 76.9475 -163.334 70.4068 -165.5919 -45.8733 -170.624 -46.6227 73.0959 42.9657 -78.9088 161.3468 -71.0466 167.079 47.3345 170.849 48.9746 -70.7698 -68.9172 174.1377 51.2929 56.4384 -60.5067 176.6485 170.5318 53.5867 -69.2582 63.6936 -179.1668 -56.3964 -60.4275 56.712 179.4824 -175.1127 -57.9732 64.7972 60.7543 -60.1456 -176.515 -59.6365 179.4636 63.0942 -175.431 63.669 -52.7004 -57.6198 63.1242 179.6031 63.8501 -175.4059 -58.927 178.5843 -60.6717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 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 7 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 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 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 5 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 6 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 1 No pseudopotential on this center. 45 45 45 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 0 253.02099999999996 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5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 H 1S 2S 3S 4S 5PX 5PY 5PZ 38 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 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|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88445 0.24076 0.21419 0.18338 0.75941 0.52130 0.50360 0.46231 0.44626 0.05825 0.21617 0.35843 -0.23298 -0.01155 -0.14102 0.03618 0.00606 0.01363 0.00815 0.01980 0.03350 1.10447 0.88452 0.20698 0.24905 0.17578 0.76033 0.49820 0.53949 0.45004 0.45429 0.16102 0.09126 0.34933 -0.14436 -0.04468 0.07856 -0.03012 0.00559 0.00699 0.01676 0.02125 0.02899 1.10453 0.88449 0.23895 0.21791 0.17048 0.76623 0.52385 0.51902 0.43536 0.44681 0.07590 0.21449 0.31748 0.09461 0.00992 0.01077 -0.00703 0.00637 0.01614 0.00814 0.02210 0.02785 1.10445 0.88439 0.22683 0.24472 0.16700 0.76688 0.53067 0.52623 0.43040 0.42192 0.24974 0.03672 0.32691 -0.01247 -0.05377 -0.02667 -0.04744 0.00596 0.00952 0.01737 0.02035 0.02724 1.10440 0.88470 0.23376 0.22854 0.17575 0.75194 0.52422 0.52413 0.44572 0.50126 0.21608 0.20061 0.35849 0.00733 0.03120 0.02130 0.05282 0.00437 0.00893 0.00672 0.01677 0.02155 1.10439 0.88464 0.22399 0.21039 0.20196 0.74501 0.51939 0.48713 0.49998 0.44760 0.14149 0.11353 0.37928 -0.03866 0.06612 -0.05980 -0.00133 0.00638 0.01146 0.01331 0.02521 0.03090 1.10444 0.88474 0.22856 0.23242 0.17269 0.75558 0.51975 0.52559 0.43794 0.44423 0.27199 0.15068 0.35540 0.15197 0.10993 -0.12432 0.00315 0.00413 0.00441 0.01225 0.02101 0.01600 0.27090 0.49400 0.02242 -0.03109 0.00771 0.01110 0.00615 1.10438 0.88472 0.22425 0.23502 0.18037 0.75028 0.51378 0.52533 0.45254 0.46385 0.17479 0.23284 0.37042 0.22081 -0.02694 0.15408 0.03992 0.00548 0.01060 0.00539 0.01966 0.01544 0.27202 0.49116 0.01615 -0.04985 0.01407 0.00418 0.00642 0.27131 0.49152 0.03494 -0.03277 0.00681 0.01246 0.00627 1.10439 0.88469 0.22763 0.23436 0.17661 0.75030 0.52506 0.52043 0.44807 0.50531 0.18906 0.24592 0.36267 0.13584 0.04008 0.07876 0.04371 0.00448 0.00840 0.00764 0.01835 0.02032 0.27146 0.49605 0.03250 -0.03849 0.00652 0.01227 0.00627 1.10446 0.88472 0.22738 0.23394 0.17110 0.75596 0.51762 0.52585 0.43357 0.44697 0.17954 0.23125 0.36149 0.06661 -0.04067 0.05597 -0.00567 0.00491 0.00928 0.00599 0.01771 0.01974 0.27281 0.49480 0.03175 -0.05166 0.00680 0.01162 0.00593 1.10448 0.88468 0.22631 0.23496 0.16966 0.75634 0.51682 0.52722 0.42898 0.46991 0.29016 0.16447 0.37347 -0.20304 0.04373 0.00985 0.02887 0.00378 0.00444 0.01026 0.02312 0.01674 1.10462 0.88448 0.22987 0.24352 0.14645 0.76604 0.52574 0.55845 0.38004 0.54427 0.20273 0.16000 0.31118 -0.12846 -0.15055 -0.04060 -0.03072 0.00421 0.00985 0.00975 0.02233 0.01568 0.27392 0.48697 0.06219 -0.02796 0.01428 0.00413 0.00626 1.09542 0.89590 0.27610 0.25681 0.25138 0.85778 0.63299 0.60360 0.59691 0.69077 0.43399 0.38227 0.36883 -0.41380 0.06609 -0.11306 -0.04887 0.00876 0.00559 0.00993 0.00603 0.00775 1.10438 0.88479 0.23220 0.20546 0.19948 0.74127 0.54482 0.49677 0.48550 0.52404 0.34200 0.25482 0.23348 0.10149 0.04587 0.00103 -0.03396 0.01105 0.00633 0.01905 0.00660 0.01327 0.27175 0.47010 0.01762 0.00369 0.01146 0.00586 0.00418 0.27091 0.46884 -0.00054 -0.01951 0.00907 0.00855 0.00399 0.27027 0.46390 -0.00124 0.00996 0.00586 0.00590 0.01043 1.10439 0.88480 0.22728 0.22278 0.18657 0.74188 0.53685 0.52859 0.46163 0.52212 0.32562 0.31776 0.18796 0.06321 0.01465 0.02226 -0.04023 0.01387 0.00726 0.01679 0.00650 0.01196 0.27066 0.46998 0.00451 -0.00812 0.00824 0.00932 0.00408 0.27167 0.46909 0.01519 0.00409 0.01228 0.00599 0.00335 0.26996 0.46750 -0.01218 0.00136 0.00462 0.00865 0.00835 0.24293 0.36703 0.06405 0.00216 0.02920 0.00963 0.00842 0.26052 0.57348 0.30650 -0.12592 0.00324 0.00298 0.00489 1.13194 0.85491 0.16732 0.15389 0.16723 0.58870 0.37429 0.36264 0.37900 0.18479 0.20457 0.12930 0.11760 0.60945 0.35866 -0.00662 0.13278 0.02247 0.02434 0.01935 0.02194 0.02582 1.10435 0.88492 0.22156 0.20462 0.20830 0.72981 0.53176 0.48575 0.49537 0.49457 0.31886 0.34576 0.32526 -0.01234 -0.06608 0.03056 -0.01042 0.00929 0.00865 0.01005 0.01211 0.00596 0.27272 0.48780 0.09385 -0.02607 0.00593 0.00688 0.01008 1.10438 0.88491 0.20085 0.20655 0.22465 0.73167 0.47985 0.48969 0.53059 0.49800 0.30476 0.35023 0.36118 -0.08481 -0.07061 -0.01528 -0.09897 0.00781 0.01500 0.00436 0.01564 0.00423 0.27429 0.48577 0.13235 0.00076 0.00980 0.00525 0.00787 1.10435 0.88499 0.20848 0.21422 0.21088 0.73388 0.50868 0.50900 0.50121 0.47846 0.21911 0.33238 0.32304 -0.03676 -0.00469 0.01551 0.02646 0.01528 0.01256 0.00780 0.01719 0.00822 0.27367 0.48245 0.07268 -0.01900 0.00460 0.01227 0.00446 0.27506 0.49003 0.06809 -0.02835 0.00451 0.00601 0.01093 1.10436 0.88497 0.21235 0.21139 0.20926 0.73344 0.50662 0.50410 0.50855 0.48188 0.31896 0.30771 0.23365 -0.05813 0.00819 -0.05413 0.00623 0.01406 0.01446 0.00964 0.01877 0.00395 0.27511 0.48726 0.10783 0.01953 0.00469 0.01224 0.00475 0.27495 0.48970 0.07288 -0.02712 0.01042 0.00492 0.00611 1.10434 0.88500 0.21124 0.21238 0.21138 0.73541 0.50609 0.50623 0.51166 0.46965 0.28252 0.32678 0.24869 0.15231 0.02925 -0.00542 0.01088 0.01208 0.01650 0.00868 0.01564 0.00641 0.27359 0.48865 0.07793 0.00950 0.00448 0.01204 0.00462 0.27449 0.49071 0.06427 -0.02215 0.00916 0.00550 0.00692 0.27252 0.49081 0.09518 -0.02056 0.00602 0.01130 0.00537 0.27290 0.48754 0.09691 -0.00832 0.00422 0.01181 0.00609 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 C C C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H 0.315298 0.136243 -0.104378 0.143067 -0.320578 -0.012368 -0.282565 0.218806 -0.556975 0.245847 0.209476 -0.532083 0.213413 -0.207732 0.227959 -0.085186 0.231118 0.180215 0.128837 -0.419750 0.215337 0.258687 0.234923 -0.364492 0.241332 0.218344 0.251730 0.276594 -0.025684 -1.024376 -0.338656 0.148805 -0.144708 0.083914 -0.290272 0.168863 0.173719 -0.180267 0.088592 0.168149 -0.457696 0.129183 0.171103 0.139358 0.128854 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 71 72 73 74 75 76 77 78 79 80 O O O O O V V V V V -0.335158 -0.325136 -0.307603 -0.293235 -0.275136 0.004355 0.019711 0.030389 0.043329 0.046476 1.196040 1.323356 1.232182 1.208797 1.254128 1.237309 1.282449 0.167262 0.125479 0.127124 8.141805100378D+02 9.4105 -5.7214 -0.5052 11.0248 -128.3933 -103.2136 -134.2121 -13.5619 1.6033 -3.0528 -6.4536 18.7260 -12.2724 -13.5619 1.6033 -3.0528 138.3831 -55.2766 0.9138 53.2046 -2.8122 -15.3096 22.1632 -20.7647 2.9587 -12.2800 -5083.8107 -2433.0410 -748.1893 -48.2589 2.9784 -74.2499 -53.4820 95.8409 -42.3108 -1218.7843 -1035.4403 -590.9062 -28.9299 11.0668 -22.8572 0 -817.9325608 8.132E-9 4.858E-6 -4.7981073,13.9223508,-9.1242436,-10.0829404,1.1919838,-2.2696844 C01 [X(C19H24B1N1)] 3.7023748 -2.2509766 -0.1987652 0.000000868 0.000002651 -0.000005825 -0.000004787 -0.000004415 -0.000014703 0.000011203 0.000003489 0.000013488 -0.000006423 -0.000006222 0.000000523 -0.000001445 0.000001214 0.000004883 -0.000002059 0.000014576 -0.000002479 -0.000001972 -0.000003594 -0.000000584 -0.000000867 -0.000000297 -0.000002651 0.000004230 0.000003349 -0.000006552 0.000001215 -0.000000266 -0.000000195 -0.000000291 -0.000002066 0.000003942 -0.000006574 0.000003510 -0.000005763 0.000000908 -0.000000658 -0.000001359 0.000005106 0.000003421 -0.000000412 -0.000000521 0.000000083 -0.000001920 -0.000000564 -0.000003880 0.000001848 -0.000003481 0.000003257 0.000001229 0.000002231 0.000001131 -0.000002142 -0.000029991 0.000000961 -0.000003503 -0.000000672 0.000000375 -0.000002068 0.000000140 0.000001890 0.000002837 0.000000061 -0.000001304 0.000002806 -0.000000758 0.000001857 0.000002298 -0.000004035 -0.000000899 0.000006651 0.000001088 0.000001882 0.000002034 0.000001267 0.000000531 0.000002093 0.000001652 0.000001459 -0.000001273 0.000008084 0.000001476 0.000010441 0.000008462 -0.000004327 -0.000002029 0.000012934 -0.000006492 -0.000004304 0.000002629 0.000000951 0.000006573 -0.000001166 0.000001173 -0.000000833 -0.000008376 -0.000005988 -0.000004401 0.000008581 0.000001815 0.000006745 0.000005101 -0.000003083 0.000000140 0.000001295 0.000000422 -0.000000024 -0.000000685 -0.000001686 0.000000998 -0.000002291 -0.000002141 0.000002167 -0.000001772 -0.000000863 -0.000001556 0.000001210 0.000000894 -0.000003204 0.000001271 -0.000002248 -0.000002200 0.000000162 -0.000001550 0.000000459 0.000000553 -0.000001781 -0.000001538 -0.000000539 0.000000576 -0.000000575 -0.000000983 0.000000817 -0.000000062 253.02099999999996 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;;s17s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2831,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2577,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.3379,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;.3179,-1.7219,.5347;-.84,-1.1689,1.3464;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8046,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8913;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; Gaussian 16 GINC-IRENE4528 PENASFRA cyclo_biphenylene_h2 AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 253.02099999999996 AuxInfo=1/0/N:20,24,41,35,38,14,7,12,5,16,9,33,31,2,3,17,6,1,4,30,19/E:(1,2)(4,5)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.4,21.4/rA:45nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HN4CHHHCHHHHHB4CHCHCHHCHHCHHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s6;s19;s20;s20;s20;s19;s24;s24;s24;s19;;s17s29;s30;s31;s30;s33;s33;s35;s35;s31;s38;s38;s35s38;s41;s41;s31;s33;/rC:.3315,1.1014,.2143;1.0627,2.2808,-.0285;2.311,1.4529,-.2843;1.5522,.2831,-.0166;3.6362,1.3836,-.5994;2.1063,-.9524,-.0313;4.2077,.079,-.6358;4.2465,2.2533,-.8099;3.4805,-1.0593,-.3581;5.2577,-.0249,-.884;3.9698,-2.0264,-.3896;.4592,3.5081,.0577;.9641,4.4512,-.1141;-.9124,3.4605,.4022;-1.4538,4.3967,.4969;-1.6006,2.2694,.6208;-1.0008,.9831,.523;-2.652,2.3379,.8821;1.2766,-2.1123,.3213;1.1459,-3.0985,-.7851;2.1124,-3.5692,-.9613;.4097,-3.8465,-.4948;.809,-2.5733,-1.6753;1.7157,-2.751,1.5927;1.0022,-3.5328,1.8501;2.7107,-3.1731,1.4597;1.7281,-1.9882,2.3686;.3179,-1.7219,.5347;-.84,-1.1689,1.3464;-1.6599,-.5029,.647;-3.1175,-.5825,1.3745;-3.1384,-.0068,2.3108;-1.7501,-1.1639,-.8613;-.8357,-.9892,-1.4512;-2.9462,-.6072,-1.6437;-2.8046,.4715,-1.7996;-3.0157,-1.0575,-2.6425;-4.2735,-.1236,.4696;-4.206,.9576,.292;-5.2443,-.2888,.9555;-4.2616,-.8245,-.8913;-4.4113,-1.9036,-.7419;-5.104,-.4739,-1.4995;-3.317,-1.6255,1.6656;-1.8694,-2.2584,-.7937; cyclo_biphenylene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4088 1.4876 1.3727 1.5196 1.3703 1.4199 1.3638 1.3542 1.4248 1.0831 1.4166 1.469 1.379 1.0838 1.0844 1.0834 1.415 1.0856 1.3928 1.4227 1.0856 1.6303 1.4879 1.4891 1.0569 1.0894 1.0888 1.0871 1.0893 1.089 1.0881 1.5183 1.2669 1.631 1.6492 1.0993 1.5382 1.1011 1.1021 1.5338 1.103 1.0991 1.0979 1.5309 1.0978 1.0981 1.5308 1.0996 1.0966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4499 127.9272 141.6216 89.9579 120.6901 149.3496 88.7426 149.8554 121.3981 90.8406 147.0677 122.0697 116.247 123.4737 120.2787 117.9217 119.1217 122.9384 122.6214 118.8307 118.5462 119.723 120.7779 119.4988 124.3592 114.333 121.3074 118.3984 123.0897 118.5115 123.645 117.5416 118.8132 110.2884 119.212 130.4235 113.2371 112.1522 105.6157 112.1127 108.3788 104.6836 109.1902 108.4539 108.4126 110.2555 110.5645 109.9113 108.4498 109.3565 108.1483 110.4383 110.0016 110.389 112.9467 105.0403 116.0861 108.5326 107.844 109.2458 109.8469 111.7994 113.2444 109.0327 109.3004 105.5168 107.5717 112.3696 111.3266 110.3368 108.4497 106.2542 107.8759 109.156 111.3831 111.583 106.3556 108.644 109.5456 110.0486 111.0521 112.3668 105.9096 107.8584 109.3531 112.2503 108.8466 110.0029 109.1172 109.9205 106.5282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A92 A93 19 19 28 28 29 29 1 1 -1 -2 182.5326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 201.9016 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 43 0.7021 -178.8908 -178.9577 1.4494 -0.7516 177.2631 178.8163 -3.169 -1.965 175.1884 178.5828 -4.2638 -0.7358 -179.8591 178.5775 -0.5459 179.845 0.0625 0.6436 -179.139 0.6969 -178.0296 -179.8188 1.4547 178.6478 -1.0538 -0.3254 179.973 -179.202 -0.7095 -1.5448 176.9478 -0.6203 179.8567 179.0915 -0.4315 0.5884 -179.6229 -177.8425 1.9462 118.6502 -113.2441 0.2067 -62.9369 65.1688 178.6197 0.5026 -179.2889 -179.9732 0.2354 179.4914 -0.7319 -0.2985 179.4782 0.0726 179.9202 179.849 -0.3034 1.1779 -175.558 -178.6679 4.5963 46.0205 165.0225 -70.7269 -137.4875 -18.4856 105.7651 67.7572 -172.0712 -52.7643 -60.369 59.8027 179.1096 -175.4126 -55.241 64.0659 174.1509 -65.3599 54.8884 -57.1508 63.3384 -176.4133 60.1262 -179.3846 -59.1363 66.9571 -61.3668 -178.8217 -82.3653 153.2443 33.8927 -47.0539 76.9475 -163.334 70.4068 -165.5919 -45.8733 -170.624 -46.6227 73.0959 42.9657 -78.9088 161.3468 -71.0466 167.079 47.3345 170.849 48.9746 -70.7698 -68.9172 174.1377 51.2929 56.4384 -60.5067 176.6485 170.5318 53.5867 -69.2582 63.6936 -179.1668 -56.3964 -60.4275 56.712 179.4824 -175.1127 -57.9732 64.7972 60.7543 -60.1456 -176.515 -59.6365 179.4636 63.0942 -175.431 63.669 -52.7004 -57.6198 63.1242 179.6031 63.8501 -175.4059 -58.927 178.5843 -60.6717 55.8072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00264 0.00309 0.00361 0.00379 0.00399 0.00443 0.00479 0.00507 0.00907 0.01181 0.01299 0.01353 0.01423 0.01495 0.01688 0.01806 0.01822 0.01911 0.02055 0.02084 0.02418 0.02429 0.02653 0.02815 0.02908 0.03068 0.03329 0.03339 0.03394 0.03546 0.03605 0.03752 0.03857 0.03901 0.03949 0.04375 0.04453 0.04545 0.04703 0.04730 0.04793 0.04813 0.04857 0.05578 0.05683 0.05898 0.06048 0.06575 0.06916 0.07008 0.07359 0.07626 0.07640 0.09076 0.10411 0.10530 0.10621 0.10906 0.11558 0.11906 0.12035 0.12244 0.12329 0.13002 0.13202 0.13525 0.13901 0.14394 0.16106 0.16594 0.16762 0.17228 0.17517 0.17639 0.18120 0.18487 0.18575 0.19009 0.19139 0.19373 0.19543 0.19863 0.20014 0.21672 0.22742 0.24527 0.25282 0.26436 0.27034 0.27344 0.28410 0.29330 0.30599 0.31303 0.31724 0.31760 0.31968 0.32058 0.32154 0.32358 0.32439 0.32531 0.32545 0.32884 0.33097 0.33511 0.34522 0.34948 0.35054 0.35142 0.35310 0.35605 0.35713 0.35854 0.35876 0.36173 0.36274 0.36377 0.36425 0.37554 0.38449 0.39377 0.44885 0.46961 0.48039 0.50033 0.51143 0.52457 Angle between quadratic step and forces= 59.69 degrees. 1 2 0.00034138 0.00000005 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 2.66226 2.81109 2.59396 2.87164 2.58954 2.68313 2.57723 2.55911 2.69247 2.04683 2.67690 2.77596 2.60592 2.04817 2.04917 2.04737 2.67404 2.05144 2.63206 2.68855 2.05148 3.08084 2.81172 2.81391 1.99730 2.05863 2.05761 2.05439 2.05849 2.05786 2.05627 2.86922 2.39404 3.08220 3.11662 2.07745 2.90680 2.08074 2.08261 2.89852 2.08444 2.07701 2.07467 2.89297 2.07452 2.07501 2.89273 2.07801 2.07222 1.57865 2.23275 2.47176 1.57006 2.10644 2.60664 1.54885 2.61547 2.11880 1.58547 2.56681 2.13052 2.02889 2.15502 2.09926 2.05812 2.07907 2.14568 2.14015 2.07399 2.06902 2.08956 2.10797 2.08565 2.17048 1.99549 2.11721 2.06644 2.14832 2.06842 2.15801 2.05149 2.07368 1.92490 2.08064 2.27632 1.97636 1.95742 1.84334 1.95674 1.89157 1.82707 1.90573 1.89288 1.89216 1.92432 1.92972 1.91831 1.89281 1.90863 1.88754 1.92751 1.91989 1.92665 1.97129 1.83330 2.02608 1.89425 1.88223 1.90670 1.91719 1.95127 1.97649 1.90298 1.90765 1.84162 1.87748 1.96122 1.94302 1.92574 1.89280 1.85449 1.88279 1.90513 1.94400 1.94749 1.85625 1.89620 1.91193 1.92071 1.93823 1.96117 1.84847 1.88248 1.90857 1.95914 1.89973 1.91991 1.90445 1.91847 1.85927 3.18579 3.52385 0.01225 -3.12223 -3.12340 0.02530 -0.01312 3.09382 3.12093 -0.05531 -0.03430 3.05761 3.11686 -0.07442 -0.01284 -3.13913 3.11677 -0.00953 3.13889 0.00109 0.01123 -3.12656 0.01216 -3.10720 -3.13843 0.02539 3.11799 -0.01839 -0.00568 3.14112 -3.12767 -0.01238 -0.02696 3.08832 -0.01083 3.13909 3.12574 -0.00753 0.01027 -3.13501 -3.10394 0.03397 2.07084 -1.97648 0.00361 -1.09846 1.13741 3.11750 0.00877 -3.12918 -3.14112 0.00411 3.13272 -0.01277 -0.00521 3.13249 0.00127 3.14020 3.13896 -0.00530 0.02056 -3.06406 -3.11834 0.08022 0.80321 2.88019 -1.23442 -2.39961 -0.32263 1.84595 1.18259 -3.00321 -0.92091 -1.05364 1.04375 3.12605 -3.06153 -0.96414 1.11816 3.03951 -1.14075 0.95798 -0.99747 1.10546 -3.07899 1.04940 -3.13085 -1.03212 1.16862 -1.07105 -3.12103 -1.43755 2.67462 0.59154 -0.82125 1.34299 -2.85072 1.22883 -2.89012 -0.80064 -2.97795 -0.81372 1.27576 0.74989 -1.37722 2.81603 -1.24000 2.91608 0.82614 2.98188 0.85477 -1.23517 -1.20283 3.03928 0.89523 0.98504 -1.05604 3.08310 2.97634 0.93526 -1.20878 1.11166 -3.12705 -0.98430 -1.05466 0.98981 3.13256 -3.05629 -1.01182 1.13092 1.06036 -1.04974 -3.08077 -1.04085 3.13223 1.10120 -3.06185 1.11123 -0.91980 -1.00565 1.10173 3.13467 1.11440 -3.06141 -1.02847 3.11688 -1.05892 0.97402 -0.00000 -0.00001 -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 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 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0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00014 -0.00006 0.00013 -0.00022 -0.00003 0.00006 0.00007 0.00027 0.00027 0.00002 -0.00001 -0.00024 -0.00026 0.00006 -0.00009 -0.00026 -0.00041 -0.00007 0.00002 0.00031 0.00040 -0.00006 -0.00006 0.00003 0.00003 0.00020 0.00012 0.00002 -0.00006 -0.00007 -0.00011 -0.00006 -0.00010 -0.00003 -0.00002 0.00005 0.00005 0.00005 -0.00003 0.00009 0.00001 -0.00006 -0.00011 -0.00018 -0.00010 -0.00015 -0.00022 -0.00001 0.00007 -0.00001 0.00007 -0.00002 -0.00001 0.00006 0.00008 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00033 0.00036 0.00033 0.00030 0.00033 0.00029 -0.00007 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00019 -0.00019 -0.00020 -0.00023 -0.00023 -0.00025 -0.00015 -0.00015 -0.00017 0.00021 0.00019 0.00020 -0.00027 -0.00031 -0.00035 -0.00007 -0.00009 -0.00011 -0.00004 -0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00003 0.00009 0.00005 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0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00013 0.00013 -0.00001 -0.00002 0.00000 -0.00001 0.00010 -0.00005 -0.00003 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00022 0.00001 0.00002 -0.00009 0.00001 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00000 -0.00012 -0.00001 0.00007 0.00003 0.00004 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 -0.00014 -0.00006 0.00013 -0.00022 -0.00003 0.00006 0.00007 0.00027 0.00027 0.00002 -0.00001 -0.00024 -0.00026 0.00006 -0.00009 -0.00026 -0.00041 -0.00007 0.00002 0.00031 0.00040 -0.00006 -0.00006 0.00003 0.00003 0.00020 0.00012 0.00002 -0.00006 -0.00007 -0.00011 -0.00006 -0.00010 -0.00003 -0.00002 0.00005 0.00005 0.00005 -0.00003 0.00009 0.00001 -0.00006 -0.00011 -0.00018 -0.00010 -0.00015 -0.00022 -0.00001 0.00007 -0.00001 0.00007 -0.00002 -0.00001 0.00006 0.00008 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00033 0.00036 0.00033 0.00030 0.00033 0.00029 -0.00007 -0.00008 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00019 -0.00019 -0.00020 -0.00023 -0.00023 -0.00025 -0.00015 -0.00015 -0.00017 0.00021 0.00019 0.00020 -0.00027 -0.00031 -0.00035 -0.00007 -0.00009 -0.00011 -0.00004 -0.00005 -0.00007 0.00002 0.00000 -0.00002 0.00003 0.00009 0.00005 0.00005 0.00010 0.00006 0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00007 -0.00004 -0.00006 0.00007 0.00009 0.00008 0.00001 0.00003 0.00002 0.00004 0.00003 0.00004 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 2.66223 2.81104 2.59395 2.87169 2.58956 2.68315 2.57722 2.55908 2.69249 2.04683 2.67692 2.77599 2.60591 2.04817 2.04918 2.04737 2.67403 2.05144 2.63208 2.68853 2.05147 3.08087 2.81171 2.81392 1.99731 2.05863 2.05761 2.05438 2.05849 2.05787 2.05626 2.86856 2.39404 3.08220 3.11663 2.07745 2.90682 2.08074 2.08261 2.89849 2.08444 2.07701 2.07467 2.89297 2.07452 2.07501 2.89274 2.07801 2.07222 1.57868 2.23279 2.47169 1.57005 2.10641 2.60669 1.54883 2.61551 2.11878 1.58548 2.56679 2.13054 2.02889 2.15503 2.09925 2.05811 2.07906 2.14569 2.14015 2.07398 2.06902 2.08956 2.10795 2.08567 2.17047 1.99549 2.11722 2.06644 2.14834 2.06840 2.15799 2.05149 2.07370 1.92489 2.08051 2.27645 1.97635 1.95740 1.84334 1.95672 1.89167 1.82702 1.90570 1.89288 1.89216 1.92433 1.92972 1.91832 1.89281 1.90864 1.88754 1.92751 1.91990 1.92664 1.97108 1.83331 2.02611 1.89416 1.88224 1.90673 1.91720 1.95129 1.97645 1.90299 1.90764 1.84163 1.87748 1.96110 1.94300 1.92581 1.89283 1.85452 1.88279 1.90513 1.94401 1.94746 1.85627 1.89621 1.91193 1.92070 1.93824 1.96119 1.84847 1.88248 1.90856 1.95913 1.89973 1.91991 1.90446 1.91848 1.85927 3.18588 3.52370 0.01219 -3.12210 -3.12362 0.02527 -0.01305 3.09390 3.12120 -0.05503 -0.03428 3.05761 3.11662 -0.07468 -0.01278 -3.13922 3.11651 -0.00994 3.13882 0.00112 0.01154 -3.12617 0.01210 -3.10727 -3.13840 0.02542 3.11819 -0.01827 -0.00566 3.14106 -3.12773 -0.01249 -0.02702 3.08822 -0.01085 3.13907 3.12578 -0.00748 0.01032 -3.13504 -3.10385 0.03398 2.07077 -1.97659 0.00343 -1.09856 1.13726 3.11728 0.00876 -3.12911 -3.14113 0.00417 3.13269 -0.01279 -0.00515 3.13256 0.00127 3.14020 3.13897 -0.00528 0.02056 -3.06403 -3.11835 0.08025 0.80354 2.88055 -1.23409 -2.39931 -0.32230 1.84624 1.18252 -3.00328 -0.92098 -1.05366 1.04373 3.12604 -3.06154 -0.96415 1.11816 3.03931 -1.14093 0.95778 -0.99770 1.10523 -3.07924 1.04924 -3.13100 -1.03229 1.16883 -1.07086 -3.12083 -1.43782 2.67430 0.59119 -0.82131 1.34290 -2.85082 1.22879 -2.89018 -0.80071 -2.97793 -0.81372 1.27575 0.74992 -1.37713 2.81608 -1.23995 2.91618 0.82621 2.98188 0.85483 -1.23514 -1.20285 3.03926 0.89520 0.98502 -1.05606 3.08307 2.97633 0.93526 -1.20880 1.11160 -3.12710 -0.98436 -1.05459 0.98990 3.13263 -3.05628 -1.01179 1.13094 1.06040 -1.04971 -3.08073 -1.04080 3.13228 1.10125 -3.06182 1.11126 -0.91976 -1.00566 1.10172 3.13466 1.11438 -3.06142 -1.02848 3.11685 -1.05895 0.97399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001478 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.848529e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 19 20 20 20 24 24 24 28 29 30 30 31 31 31 33 33 33 35 35 35 38 38 38 41 41 2 4 17 3 12 4 5 6 7 8 9 19 9 10 11 13 14 15 16 17 18 30 20 24 28 21 22 23 25 26 27 29 30 31 33 32 38 44 34 35 45 36 37 41 39 40 41 42 43 1.4088 1.4876 1.3727 1.5196 1.3703 1.4199 1.3638 1.3542 1.4248 1.0831 1.4166 1.469 1.379 1.0838 1.0844 1.0834 1.415 1.0856 1.3928 1.4227 1.0856 1.6303 1.4879 1.4891 1.0569 1.0894 1.0888 1.0871 1.0893 1.089 1.0881 1.5183 1.2669 1.631 1.6492 1.0993 1.5382 1.1011 1.1021 1.5338 1.103 1.0991 1.0979 1.5309 1.0978 1.0981 1.5308 1.0996 1.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 4 1 1 3 2 2 4 1 1 3 3 3 7 4 4 9 5 5 9 6 6 7 2 2 13 12 12 15 14 14 17 1 1 16 6 6 6 20 20 24 19 19 19 21 21 22 19 19 19 25 25 26 28 17 17 17 29 29 31 30 30 30 32 32 38 30 30 30 34 34 35 33 33 33 36 36 37 31 31 31 39 39 40 35 35 35 38 38 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 12 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 24 24 24 24 24 24 29 30 30 30 30 30 30 31 31 31 31 31 31 33 33 33 33 33 33 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 19 19 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 30 30 20 24 28 24 28 28 21 22 23 22 23 23 25 26 27 26 27 27 30 29 31 33 31 33 33 32 38 44 38 44 44 34 35 45 35 45 45 36 37 41 37 41 41 39 40 41 40 41 41 38 42 43 42 43 43 90.4499 127.9272 141.6216 89.9579 120.6901 149.3496 88.7426 149.8554 121.3981 90.8406 147.0677 122.0697 116.247 123.4737 120.2787 117.9217 119.1217 122.9384 122.6214 118.8307 118.5462 119.723 120.7779 119.4988 124.3592 114.333 121.3074 118.3984 123.0897 118.5115 123.645 117.5416 118.8132 110.2884 119.212 130.4235 113.2371 112.1522 105.6157 112.1127 108.3788 104.6836 109.1902 108.4539 108.4126 110.2555 110.5645 109.9113 108.4498 109.3565 108.1483 110.4383 110.0016 110.389 112.9467 105.0403 116.0861 108.5326 107.844 109.2458 109.8469 111.7994 113.2444 109.0327 109.3004 105.5168 107.5717 112.3696 111.3266 110.3368 108.4497 106.2542 107.8759 109.156 111.3831 111.583 106.3556 108.644 109.5456 110.0486 111.0521 112.3668 105.9096 107.8584 109.3531 112.2503 108.8466 110.0029 109.1172 109.9205 106.5282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A92 19 28 29 1 -1 182.5326 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 4 4 17 17 2 2 17 17 2 2 4 4 1 1 12 12 1 1 3 3 2 2 5 5 2 2 4 4 1 1 3 3 3 3 8 8 4 4 19 19 4 4 4 9 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 1 16 16 16 6 6 6 24 24 24 28 28 28 6 6 6 20 20 20 28 28 28 6 20 24 28 28 28 17 17 17 29 29 29 33 33 33 17 17 17 29 29 29 31 31 31 30 30 30 32 32 32 44 44 44 30 30 30 34 34 34 45 45 45 33 33 33 36 36 36 37 37 37 31 31 31 39 39 39 40 40 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 6 6 6 6 6 6 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 2 2 2 2 4 4 4 4 17 17 17 17 3 3 3 3 12 12 12 12 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 19 19 19 19 19 19 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 30 30 30 30 30 30 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 29 29 29 30 30 30 31 31 31 31 31 31 31 31 31 33 33 33 33 33 33 33 33 33 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 3 12 3 12 3 6 3 6 16 30 16 30 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 19 9 19 9 10 9 10 7 11 7 11 20 24 28 20 24 28 6 11 6 11 15 16 15 16 17 18 17 18 1 30 1 30 29 31 33 29 31 33 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 30 30 30 17 31 33 32 38 44 32 38 44 32 38 44 34 35 45 34 35 45 34 35 45 39 40 41 39 40 41 39 40 41 36 37 41 36 37 41 36 37 41 38 42 43 38 42 43 38 42 43 35 42 43 35 42 43 35 42 0.7021 -178.8908 -178.9577 1.4494 -0.7516 177.2631 178.8163 -3.169 -1.965 175.1884 178.5828 -4.2638 -0.7358 -179.8591 178.5775 -0.5459 179.845 0.0625 0.6436 -179.139 0.6969 -178.0296 -179.8188 1.4547 178.6478 -1.0538 -0.3254 179.973 -179.202 -0.7095 -1.5448 176.9478 -0.6203 179.8567 179.0915 -0.4315 0.5884 -179.6229 -177.8425 1.9462 118.6502 -113.2441 0.2067 -62.9369 65.1688 178.6197 0.5026 -179.2889 -179.9732 0.2354 179.4914 -0.7319 -0.2985 179.4782 0.0726 179.9202 179.849 -0.3034 1.1779 -175.558 -178.6679 4.5963 46.0205 165.0225 -70.7269 -137.4875 -18.4856 105.7651 67.7572 -172.0712 -52.7643 -60.369 59.8027 179.1096 -175.4126 -55.241 64.0659 174.1509 -65.3599 54.8884 -57.1508 63.3384 -176.4133 60.1262 -179.3846 -59.1363 66.9571 -61.3668 -178.8217 -82.3653 153.2443 33.8927 -47.0539 76.9475 -163.334 70.4068 -165.5919 -45.8733 -170.624 -46.6227 73.0959 42.9657 -78.9088 161.3468 -71.0466 167.079 47.3345 170.849 48.9746 -70.7698 -68.9172 174.1377 51.2929 56.4384 -60.5067 176.6485 170.5318 53.5867 -69.2582 63.6936 -179.1668 -56.3964 -60.4275 56.712 179.4824 -175.1127 -57.9732 64.7972 60.7543 -60.1456 -176.515 -59.6365 179.4636 63.0942 -175.431 63.669 -52.7004 -57.6198 63.1242 179.6031 63.8501 -175.4059 -58.927 178.5843 -60.6717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.408807 0.000000 2.071424 1.519608 0.000000 1.487563 2.056817 1.419853 0.000000 3.415028 2.784518 1.363809 2.427678 0.000000 2.725496 3.397511 2.427285 1.354220 2.849595 0.000000 4.097940 3.886917 2.368268 2.734433 1.424794 2.417704 0.000000 4.207472 3.278358 2.159321 3.430757 1.083138 3.932336 2.181618 0.000000 3.861626 4.136495 2.772037 2.374262 2.459679 1.416557 1.378991 3.429861 0.000000 5.171235 4.862694 3.350533 3.818099 2.166590 3.393888 1.083845 2.493625 2.122450 0.000000 4.835829 5.209061 3.855994 3.364271 3.432751 2.180496 2.133100 4.309237 1.084376 2.430895 0.000000 2.415198 1.370325 2.787450 3.405935 3.877888 4.755740 5.127471 4.082925 5.491968 6.032709 6.569279 0.000000 3.424787 2.174255 3.291284 4.210432 4.096968 5.523608 5.468917 4.011037 6.062711 6.249970 7.146293 1.083419 0.000000 2.673558 2.340528 3.859025 4.042880 5.099589 5.364149 6.223148 5.435092 6.348506 7.202188 7.387092 1.415039 2.183896 0.000000 3.758436 3.329461 4.842469 5.120568 6.015601 6.447140 7.209555 6.228495 7.405732 8.154747 8.453232 2.154525 2.494492 1.085575 0.000000 2.294051 2.741343 4.097186 3.780431 5.449511 4.954475 6.333557 6.019581 6.152733 7.386751 7.106693 2.468670 3.446429 1.392825 2.135863 0.000000 1.372664 2.499244 3.441010 2.701572 4.787594 3.702325 5.411891 5.560880 5.002909 6.493328 5.881885 2.953620 4.036626 2.481912 3.443600 1.422720 0.000000 3.297979 3.825169 5.174565 4.765013 6.530472 5.856853 7.379945 7.103489 7.119498 8.441891 8.032069 3.424776 4.305224 2.125275 2.413001 1.085595 2.165965 0.000000 3.351445 4.412189 3.761305 2.434761 4.316948 1.468975 3.782727 5.399789 2.535237 4.653864 2.786744 5.685606 6.585274 5.987796 7.060578 5.250477 3.848152 5.962660 0.000000 4.393326 5.432969 4.724857 3.491608 5.130837 2.469086 4.415185 6.185168 3.129090 5.134548 3.046348 6.695492 7.581652 6.976166 8.036143 6.191537 4.793616 6.838086 1.487897 0.000000 5.134972 6.016227 5.071442 4.005840 5.194510 2.777123 4.219659 6.203101 2.921488 4.739245 2.481276 7.338910 8.146325 7.773346 8.848655 7.097845 5.711231 7.809788 2.113332 1.089379 0.000000 4.999024 6.179635 5.634098 4.311329 6.146092 3.386557 5.463883 7.212975 4.149309 6.185327 3.999717 7.375475 8.324857 7.479584 8.509126 6.533807 5.133224 7.036876 2.103583 1.088841 1.787074 0.000000 4.159556 5.132188 4.516836 3.385684 4.980755 2.648235 4.434750 5.988448 3.341298 5.187618 3.455869 6.333198 7.197568 6.609519 7.643220 5.876268 4.555810 6.529902 2.101792 1.087135 1.789025 1.781489 0.000000 4.319378 5.326740 4.642286 3.438431 5.058482 2.454538 4.380095 6.100861 3.127642 5.109907 3.087926 6.565941 7.439726 6.848862 7.895292 6.094887 4.739944 6.743871 1.489055 2.469642 2.710984 2.695069 3.396077 0.000000 4.959971 6.109918 5.579111 4.283527 6.091693 3.378908 5.431421 7.147041 4.139652 6.155481 4.011496 7.285730 8.222123 7.393774 8.410652 6.477014 5.115291 6.982544 2.104884 2.674564 3.022870 2.438879 3.658712 1.089307 0.000000 5.048068 5.888642 4.960006 3.932876 5.085252 2.742225 4.148293 6.079123 2.892306 4.678805 2.513960 7.188420 7.978534 7.632148 8.693170 6.993759 5.650351 7.711324 2.116142 2.737373 2.525063 3.093263 3.715448 1.088975 1.789110 0.000000 4.017112 4.941011 4.383998 3.298394 4.880443 2.641082 4.410033 5.868210 3.371783 5.185753 3.554470 6.095895 6.943577 6.366104 7.375247 5.680035 4.436402 6.333318 2.100161 3.393706 3.706087 3.659288 4.188076 1.088130 1.783670 1.787610 0.000000 2.841441 4.110218 3.837065 2.418181 4.684137 2.027521 4.443442 5.748385 3.352350 5.412377 3.779356 5.253621 6.240626 5.328058 6.370001 4.429328 3.009307 5.042185 1.056924 2.079085 2.978400 2.362684 2.418723 2.032791 2.340463 2.947399 2.328645 0.000000 2.794297 4.172653 4.411583 3.112639 5.507890 3.259661 5.564678 6.498681 4.645840 6.592759 5.184887 5.022239 6.080524 4.725214 5.663349 3.595431 2.309720 3.974536 2.533935 3.494350 4.450123 3.481595 3.717802 3.015856 3.038973 4.078872 2.882905 1.518328 0.000000 2.593544 3.951947 4.523355 3.372737 5.758480 3.853069 6.034309 6.678613 5.267166 7.101018 5.923590 4.574498 5.657509 4.040660 4.906177 2.773102 1.630311 3.018295 3.364387 4.081726 5.120442 4.094693 3.971737 4.164494 4.208835 5.185808 4.080249 2.325971 1.266870 0.000000 4.009620 5.257487 6.030223 4.948747 7.305701 5.422255 7.624799 8.187863 6.838300 8.692209 7.444892 5.591077 6.649326 4.706761 5.322628 3.317034 2.767073 2.998035 4.770473 5.400973 6.459723 5.156456 5.355510 5.301849 5.089371 6.378565 5.142327 3.715531 2.351928 1.631031 0.000000 4.202817 5.324929 6.209827 5.244272 7.503122 5.821207 7.915522 8.329654 7.213915 8.983364 7.867506 5.511269 6.525674 4.540913 5.051608 3.225252 2.957322 2.788457 5.280492 6.123612 7.139220 5.933304 6.169096 5.622175 5.457952 6.705370 5.254714 4.247592 2.750138 2.280471 1.099341 0.000000 3.259030 4.524549 4.865523 3.702984 5.964037 3.950353 6.090244 6.902034 5.255745 7.099712 5.803756 5.249110 6.281249 4.866501 5.731668 3.742566 2.662168 4.014478 3.385090 3.483591 4.551318 3.463430 3.032776 4.533524 4.531933 5.415056 4.817621 2.556729 2.387963 1.649243 2.684547 3.650866 0.000000 2.916596 4.039934 4.150590 3.062441 5.133525 3.266929 5.219390 6.062425 4.452984 6.195182 5.029494 4.917225 5.884259 4.820811 5.760556 3.936602 2.795402 4.451209 2.977390 2.969835 3.948171 3.260348 2.294489 4.344994 4.554811 5.081335 4.707633 2.410718 2.803363 2.306083 3.654660 4.518877 1.102068 0.000000 4.136989 5.198199 5.807812 4.865716 6.955669 5.314759 7.257095 7.785364 6.569559 8.259486 7.170631 5.606048 6.574026 4.986805 5.643425 3.900495 3.317853 3.891074 4.894722 4.867141 5.901575 4.803609 4.238831 6.066568 6.029509 6.943728 6.313031 4.079492 3.700301 2.629190 3.023176 4.004456 1.533832 2.153397 0.000000 3.779964 4.622483 5.424920 4.711306 6.614879 5.410374 7.119145 7.339781 6.627529 8.129292 7.356721 4.829467 5.734339 4.166858 4.744020 3.246683 2.985003 3.270921 5.275504 5.420470 6.419337 5.538921 4.727015 6.505866 6.621705 7.370610 6.631004 4.473329 4.055669 2.871575 3.359204 4.151648 2.160340 2.476242 1.099106 0.000000 4.901646 5.883166 6.343333 5.436741 7.374344 5.750191 7.582667 8.188950 6.886145 8.520975 7.403515 6.341263 7.251066 5.840093 6.484110 4.870396 4.271358 4.907641 5.321727 4.993493 5.952564 4.911663 4.226269 6.572019 6.515685 7.355006 6.962848 4.652893 4.545102 3.600954 4.046348 5.065081 2.187670 2.485247 1.097869 1.758677 0.000000 4.772020 5.874102 6.812533 5.860088 8.122660 6.452921 8.555405 8.937401 7.854012 9.627331 8.503633 5.979820 6.978719 4.914008 5.327722 3.590848 3.455239 2.976361 5.897546 6.308308 7.395952 6.059940 6.036007 6.635959 6.431303 7.685035 6.565265 4.862113 3.694705 2.647004 1.538212 2.166213 3.036667 4.032035 2.541967 2.767873 3.484195 0.000000 4.540489 5.441827 6.561244 5.805780 7.904180 6.602915 8.510257 8.621933 7.973282 9.586957 8.730049 5.322107 6.253047 4.138187 4.409537 2.935538 3.213697 2.160685 6.283682 6.801162 7.873110 6.708483 6.441114 7.107263 7.051044 8.140528 6.942939 5.263541 4.118773 2.956715 2.174631 2.479080 3.444217 4.264718 2.789755 2.564183 3.753538 1.097790 0.000000 5.794075 6.881092 7.851985 6.889391 9.169328 7.446149 9.592081 9.982634 8.856677 10.665076 9.472487 6.910334 7.883892 5.755730 6.044156 4.464644 4.451088 3.691192 6.800689 7.194340 8.279862 6.835807 6.984383 7.410142 7.095220 8.476766 7.314300 5.759225 4.508363 3.604029 2.187526 2.520194 4.034347 5.071302 3.483985 3.757717 4.301524 1.098050 1.752632 0.000000 5.101742 6.223817 6.982454 5.982603 8.205814 6.426972 8.521215 9.048002 7.763960 9.552764 8.333802 6.477531 7.466261 5.590281 6.088626 4.351987 3.987529 3.966957 5.813805 5.867154 6.940203 5.577689 5.420662 6.753488 6.523576 7.723733 6.917882 4.879599 4.102827 3.039499 2.549784 3.490503 2.534522 3.475257 1.530895 2.151162 2.161840 1.530768 2.139876 2.159398 0.000000 5.695480 6.927021 7.527672 6.393032 8.694127 6.624876 8.844772 9.604242 7.946109 9.850815 8.389420 7.324506 8.347027 6.505748 7.069296 5.212623 4.643774 4.870658 5.790199 5.684396 6.736585 5.203668 5.345189 6.611258 6.219193 7.561872 6.882903 4.901856 4.201812 3.385462 2.810428 3.812776 2.764720 3.758243 2.154169 3.056374 2.505226 2.157544 3.049195 2.486437 1.099633 0.000000 5.912960 6.912371 7.757062 6.861208 8.980569 7.373785 9.368016 9.764416 8.679763 10.389592 9.272311 7.016481 7.937132 6.055197 6.405641 4.929048 4.801000 4.426163 6.834570 6.816154 7.870636 6.540967 6.277036 7.826551 7.606673 8.781337 7.995767 5.923871 5.173378 4.058334 3.495440 4.312817 3.483097 4.299538 2.166703 2.504164 2.451124 2.165543 2.462714 2.465919 1.096574 1.760043 0.000000 4.780575 6.108315 6.704779 5.493785 7.907675 5.722298 8.051305 8.853220 7.114916 9.087754 7.581697 6.572639 7.643410 5.765911 6.411257 4.382744 3.670883 4.094519 4.810976 5.300280 6.336954 4.846502 5.392888 5.157562 4.725159 6.226633 5.106747 3.807975 2.538925 2.245876 1.101082 1.751737 3.008916 4.034359 3.482175 4.082613 4.355826 2.145025 3.057747 2.450604 2.840981 2.659052 3.812743 0.000000 4.141023 5.457795 5.613349 4.332489 6.604038 4.253628 6.513089 7.599971 5.499940 7.469404 5.857817 6.276929 7.314974 5.920403 6.791727 4.751229 3.604879 4.954491 3.341006 3.130230 4.195447 2.793939 2.837296 4.334864 4.106114 5.185813 4.797439 2.614778 2.612839 2.280607 3.011192 4.039550 1.103040 1.764017 2.146626 3.055915 2.484765 3.454377 4.120786 4.281151 2.790657 2.567022 3.760908 2.923009 0.000000 0.4436245 0.2601852 0.1864836 1 -817.932560787 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111 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 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.10D-14 1.00D-09 XBig12= 1.58D+02 6.46D+00. AX will form 44 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.10D-14 1.00D-09 XBig12= 1.31D+01 3.85D-01. 135 vectors produced by pass 2 Test12= 4.10D-14 1.00D-09 XBig12= 3.51D-01 7.77D-02. 135 vectors produced by pass 3 Test12= 4.10D-14 1.00D-09 XBig12= 3.66D-03 6.12D-03. 135 vectors produced by pass 4 Test12= 4.10D-14 1.00D-09 XBig12= 3.32D-05 6.79D-04. 135 vectors produced by pass 5 Test12= 4.10D-14 1.00D-09 XBig12= 2.73D-07 5.49D-05. 134 vectors produced by pass 6 Test12= 4.10D-14 1.00D-09 XBig12= 1.90D-09 2.48D-06. 48 vectors produced by pass 7 Test12= 4.10D-14 1.00D-09 XBig12= 1.13D-11 2.26D-07. 4 vectors produced by pass 8 Test12= 4.10D-14 1.00D-09 XBig12= 8.31D-14 1.73D-08. 3 vectors produced by pass 9 Test12= 4.10D-14 1.00D-09 XBig12= 6.07D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 999 with 138 vectors. Isotropic polarizability for W= 0.000000 288.44 Bohr**3. 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1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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 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|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 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|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88445 0.24076 0.21419 0.18338 0.75941 0.52130 0.50360 0.46231 0.44626 0.05825 0.21617 0.35843 -0.23298 -0.01155 -0.14102 0.03618 0.00606 0.01363 0.00815 0.01980 0.03350 1.10447 0.88452 0.20698 0.24905 0.17578 0.76033 0.49820 0.53949 0.45004 0.45429 0.16102 0.09126 0.34933 -0.14436 -0.04468 0.07856 -0.03012 0.00559 0.00699 0.01676 0.02125 0.02899 1.10453 0.88449 0.23895 0.21791 0.17048 0.76623 0.52385 0.51902 0.43536 0.44681 0.07590 0.21449 0.31748 0.09461 0.00992 0.01077 -0.00703 0.00637 0.01614 0.00814 0.02210 0.02785 1.10445 0.88439 0.22683 0.24472 0.16700 0.76688 0.53067 0.52623 0.43040 0.42192 0.24974 0.03672 0.32691 -0.01247 -0.05377 -0.02667 -0.04744 0.00596 0.00952 0.01737 0.02035 0.02724 1.10440 0.88470 0.23376 0.22854 0.17575 0.75194 0.52422 0.52413 0.44572 0.50126 0.21608 0.20061 0.35849 0.00733 0.03120 0.02130 0.05282 0.00437 0.00893 0.00672 0.01677 0.02155 1.10439 0.88464 0.22399 0.21039 0.20196 0.74501 0.51939 0.48713 0.49998 0.44760 0.14149 0.11353 0.37928 -0.03866 0.06612 -0.05980 -0.00133 0.00638 0.01146 0.01331 0.02521 0.03090 1.10444 0.88474 0.22856 0.23242 0.17269 0.75558 0.51975 0.52559 0.43794 0.44423 0.27199 0.15068 0.35540 0.15197 0.10993 -0.12432 0.00315 0.00413 0.00441 0.01225 0.02101 0.01600 0.27090 0.49400 0.02242 -0.03109 0.00771 0.01110 0.00615 1.10438 0.88472 0.22425 0.23502 0.18037 0.75028 0.51378 0.52533 0.45254 0.46385 0.17479 0.23284 0.37042 0.22081 -0.02694 0.15408 0.03992 0.00548 0.01060 0.00539 0.01966 0.01544 0.27202 0.49116 0.01615 -0.04985 0.01407 0.00418 0.00642 0.27131 0.49152 0.03494 -0.03277 0.00681 0.01246 0.00627 1.10439 0.88469 0.22763 0.23436 0.17661 0.75030 0.52506 0.52043 0.44807 0.50531 0.18906 0.24592 0.36267 0.13584 0.04008 0.07876 0.04371 0.00448 0.00840 0.00764 0.01835 0.02032 0.27146 0.49605 0.03250 -0.03849 0.00652 0.01227 0.00627 1.10446 0.88472 0.22738 0.23394 0.17110 0.75596 0.51762 0.52585 0.43357 0.44697 0.17954 0.23125 0.36149 0.06661 -0.04067 0.05597 -0.00567 0.00491 0.00928 0.00599 0.01771 0.01974 0.27281 0.49480 0.03175 -0.05166 0.00680 0.01162 0.00593 1.10448 0.88468 0.22631 0.23496 0.16966 0.75634 0.51682 0.52722 0.42898 0.46991 0.29016 0.16447 0.37347 -0.20304 0.04373 0.00985 0.02887 0.00378 0.00444 0.01026 0.02312 0.01674 1.10462 0.88448 0.22987 0.24352 0.14645 0.76604 0.52574 0.55845 0.38004 0.54427 0.20273 0.16000 0.31118 -0.12846 -0.15055 -0.04060 -0.03072 0.00421 0.00985 0.00975 0.02233 0.01568 0.27392 0.48697 0.06219 -0.02796 0.01428 0.00413 0.00626 1.09542 0.89590 0.27610 0.25681 0.25138 0.85778 0.63299 0.60360 0.59691 0.69077 0.43399 0.38227 0.36883 -0.41380 0.06609 -0.11306 -0.04887 0.00876 0.00559 0.00993 0.00603 0.00775 1.10438 0.88479 0.23220 0.20546 0.19948 0.74127 0.54482 0.49677 0.48550 0.52404 0.34200 0.25482 0.23348 0.10149 0.04587 0.00103 -0.03396 0.01105 0.00633 0.01905 0.00660 0.01327 0.27175 0.47010 0.01762 0.00369 0.01146 0.00586 0.00418 0.27091 0.46884 -0.00054 -0.01951 0.00907 0.00855 0.00399 0.27027 0.46390 -0.00124 0.00996 0.00586 0.00590 0.01043 1.10439 0.88480 0.22728 0.22278 0.18657 0.74188 0.53685 0.52859 0.46163 0.52212 0.32562 0.31776 0.18796 0.06321 0.01465 0.02226 -0.04023 0.01387 0.00726 0.01679 0.00650 0.01196 0.27066 0.46998 0.00451 -0.00812 0.00824 0.00932 0.00408 0.27167 0.46909 0.01519 0.00409 0.01228 0.00599 0.00335 0.26996 0.46750 -0.01218 0.00136 0.00462 0.00865 0.00835 0.24293 0.36703 0.06405 0.00216 0.02920 0.00963 0.00842 0.26052 0.57348 0.30650 -0.12592 0.00324 0.00298 0.00489 1.13194 0.85491 0.16732 0.15389 0.16723 0.58870 0.37429 0.36264 0.37900 0.18479 0.20457 0.12930 0.11760 0.60945 0.35866 -0.00662 0.13278 0.02247 0.02434 0.01935 0.02194 0.02582 1.10435 0.88492 0.22156 0.20462 0.20830 0.72981 0.53176 0.48575 0.49537 0.49457 0.31886 0.34576 0.32526 -0.01234 -0.06608 0.03056 -0.01042 0.00929 0.00865 0.01005 0.01211 0.00596 0.27272 0.48780 0.09385 -0.02607 0.00593 0.00688 0.01008 1.10438 0.88491 0.20085 0.20655 0.22465 0.73167 0.47985 0.48969 0.53059 0.49800 0.30476 0.35023 0.36118 -0.08481 -0.07061 -0.01528 -0.09897 0.00781 0.01500 0.00436 0.01564 0.00423 0.27429 0.48577 0.13235 0.00076 0.00980 0.00525 0.00787 1.10435 0.88499 0.20848 0.21422 0.21088 0.73388 0.50868 0.50900 0.50121 0.47846 0.21911 0.33238 0.32304 -0.03676 -0.00469 0.01551 0.02646 0.01528 0.01256 0.00780 0.01719 0.00822 0.27367 0.48245 0.07268 -0.01900 0.00460 0.01227 0.00446 0.27506 0.49003 0.06809 -0.02835 0.00451 0.00601 0.01093 1.10436 0.88497 0.21235 0.21139 0.20926 0.73344 0.50662 0.50410 0.50855 0.48188 0.31896 0.30771 0.23365 -0.05813 0.00819 -0.05413 0.00623 0.01406 0.01446 0.00964 0.01877 0.00395 0.27511 0.48726 0.10783 0.01953 0.00469 0.01224 0.00475 0.27495 0.48970 0.07288 -0.02712 0.01042 0.00492 0.00611 1.10434 0.88500 0.21124 0.21238 0.21138 0.73541 0.50609 0.50623 0.51166 0.46965 0.28252 0.32678 0.24869 0.15231 0.02925 -0.00542 0.01088 0.01208 0.01650 0.00868 0.01564 0.00641 0.27359 0.48865 0.07793 0.00950 0.00448 0.01204 0.00462 0.27449 0.49071 0.06427 -0.02215 0.00916 0.00550 0.00692 0.27252 0.49081 0.09518 -0.02056 0.00602 0.01130 0.00537 0.27290 0.48754 0.09691 -0.00832 0.00422 0.01181 0.00609 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 C C C C C C C H C H H C H C H C C H N C H H H C H H H H H B C H C H C H H C H H C H H H H 0.315297 0.136243 -0.104377 0.143067 -0.320578 -0.012367 -0.282565 0.218806 -0.556975 0.245847 0.209476 -0.532082 0.213413 -0.207732 0.227959 -0.085186 0.231118 0.180215 0.128837 -0.419750 0.215337 0.258687 0.234923 -0.364492 0.241332 0.218344 0.251730 0.276594 -0.025683 -1.024376 -0.338656 0.148805 -0.144708 0.083914 -0.290272 0.168863 0.173719 -0.180267 0.088592 0.168149 -0.457696 0.129183 0.171103 0.139358 0.128854 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 9 12 14 16 17 19 20 24 30 31 33 35 38 41 C C C C C C C C C C C C N C C B C C C C C 0.315297 0.136243 -0.104377 0.143067 -0.101772 -0.012367 -0.036718 -0.347498 -0.318669 0.020227 0.095029 0.231118 0.405431 0.289197 0.346914 -1.050059 -0.050494 0.068059 0.052310 0.076474 -0.157409 -0.00000 356.315 -26.683 314.640 -25.942 1.666 194.376 314.256 -21.110 304.320 -25.063 -1.663 203.247 -9.0757 -0.0005 0.0001 0.0004 4.1843 10.1901 34.3790 63.1007 80.8861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.3244 63.0460 80.8320 93.5371 97.9279 112.0830 144.7287 161.2853 178.7714 198.4983 217.1512 223.3632 264.2071 286.1071 295.7872 305.5623 340.1568 350.8960 371.5239 401.8091 417.0659 450.1834 463.9821 481.8324 488.4049 532.0624 555.1918 589.9572 613.3140 637.3154 658.6526 680.6284 722.9544 736.0238 739.5159 750.6059 775.4562 783.7040 791.7111 820.6514 835.7616 849.8888 871.3662 882.1818 904.6120 923.9984 931.6269 958.0385 972.2968 990.7503 993.1002 993.9706 1006.8433 1008.7097 1036.7034 1038.9073 1049.3570 1059.3727 1078.6675 1084.0811 1093.6880 1105.1445 1110.0946 1148.7601 1163.1145 1177.5222 1185.9073 1187.1883 1197.4708 1206.6420 1215.0506 1241.9532 1254.4101 1256.9276 1266.9676 1292.2405 1296.2577 1307.6120 1315.5501 1329.3646 1365.8068 1381.5013 1383.2290 1409.0371 1433.4937 1450.6283 1461.6176 1464.9726 1468.5555 1482.0518 1486.3157 1488.7229 1489.5191 1492.0946 1498.9073 1502.5928 1503.6452 1507.3384 1515.3859 1524.4247 1569.9646 1646.2082 1664.8401 1693.0823 1754.7673 2078.8879 2886.2736 2959.9534 2983.4109 2993.3170 2999.6411 3006.8466 3009.3381 3024.2858 3039.5583 3045.7511 3057.8931 3082.0792 3087.3514 3174.3224 3180.4725 3183.7943 3191.9082 3192.1013 3194.8508 3201.5953 3208.2051 3210.6537 3219.3125 4.1054 3.3396 4.0714 3.4053 3.1571 3.4946 3.4699 3.1527 3.3849 2.5672 2.6112 1.0809 1.2401 2.5166 2.9266 2.8447 3.1977 1.9084 4.2796 3.4232 3.8316 3.4844 4.3581 1.8742 2.9501 3.5831 3.4630 4.5901 5.1159 4.2193 4.5359 2.9894 2.6393 2.3611 2.6515 4.2396 1.5744 2.3607 1.5473 3.9781 2.4749 1.7934 2.6475 2.8073 1.4580 1.3584 1.3989 2.9045 1.8406 1.3115 1.4900 2.1607 1.7101 2.8114 1.7739 1.9145 2.3973 2.0812 1.1911 1.2295 1.5073 1.6014 1.7713 2.0851 2.4596 1.9154 1.7826 1.7945 1.9002 1.4461 1.6598 1.7525 1.6664 1.6221 1.7419 1.4628 1.6935 1.4507 2.6150 1.2734 1.3516 1.5091 1.5234 2.3297 2.4471 1.1392 1.1003 1.1491 1.0912 1.2031 1.0882 1.0795 1.1475 1.5675 1.7836 1.1125 1.1552 1.0679 1.3795 4.6069 1.2777 8.0339 7.1328 6.7423 8.6360 1.0688 1.0893 1.0586 1.0624 1.0854 1.0661 1.0705 1.0710 1.0932 1.1019 1.0963 1.0999 1.0313 1.0325 1.0861 1.1084 1.1071 1.1058 1.0924 1.0891 1.1070 1.0933 1.0956 1.0967 0.0028 0.0078 0.0157 0.0176 0.0178 0.0259 0.0428 0.0483 0.0637 0.0596 0.0725 0.0318 0.0510 0.1214 0.1509 0.1565 0.2180 0.1384 0.3480 0.3256 0.3927 0.4161 0.5528 0.2564 0.4146 0.5976 0.6289 0.9413 1.1338 1.0097 1.1594 0.8159 0.8128 0.7536 0.8543 1.4074 0.5578 0.8543 0.5714 1.5785 1.0185 0.7632 1.1844 1.2872 0.7030 0.6833 0.7154 1.5707 1.0252 0.7585 0.8658 1.2577 1.0214 1.6854 1.1233 1.2175 1.5553 1.3761 0.8165 0.8514 1.0623 1.1524 1.2861 1.6212 1.9604 1.5647 1.4771 1.4902 1.6054 1.2405 1.4438 1.5926 1.5450 1.5099 1.6474 1.4393 1.6766 1.4615 2.6665 1.3259 1.4855 1.6970 1.7174 2.7251 2.9627 1.4124 1.3850 1.4530 1.3865 1.5570 1.4164 1.4096 1.5000 2.0562 2.3610 1.4799 1.5388 1.4296 1.8665 6.3077 1.8555 12.8276 11.6481 11.3872 15.6675 2.7214 5.3467 5.4647 5.5714 5.7301 5.6516 5.7023 5.7144 5.8910 5.9980 5.9917 6.0596 5.7719 5.7984 6.4482 6.6058 6.6118 6.6376 6.5583 6.5499 6.6855 6.6297 6.6542 6.6966 0.3240 0.5177 8.6996 5.4230 2.5931 3.8430 0.2414 15.0064 1.5326 1.9820 2.0373 0.0454 2.1292 0.1895 1.4127 1.7097 3.5646 0.1747 2.1178 1.4091 1.8978 1.3248 0.0521 1.8816 1.7843 1.9276 5.4852 1.3981 0.8071 7.9408 2.2642 3.9015 3.6154 20.2261 16.7461 5.0785 10.0316 10.6941 69.4145 0.8524 2.9241 5.3889 5.9458 8.8465 4.1328 5.5068 1.9762 45.6298 1.7195 0.4919 10.8095 30.8260 7.1506 9.3487 8.8469 10.1071 13.7116 10.7182 2.1450 0.5558 38.1413 60.6324 11.0823 58.5891 23.8361 14.3788 6.3820 0.8215 5.7941 23.3714 13.7543 0.1523 21.3441 18.8800 6.3466 4.0307 3.9815 6.8449 6.3862 0.4648 1.1260 2.5829 1.3043 3.3901 44.6282 6.5379 6.2192 22.5196 0.7005 2.6746 3.6752 8.1911 6.0751 5.4793 5.4278 39.0013 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