Gaussian 16 GINC-IRENE4442 PENASFRA me_biphenylene ES64L-G16RevC.02 28-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 216.98889999999994 0 1 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;/rC:2.073,2.4302,-.2724;2.0236,2.529,-1.6166;1.4525,3.9537,-1.4909;1.502,3.8549,-.1467;1.0082,5.048,-2.1871;1.1156,4.8333,.7325;.5816,6.1257,-1.352;.9832,5.0907,-3.256;.6349,6.0192,.0972;.2168,7.0262,-1.8003;.3088,6.8426,.6976;2.41,1.5505,-2.4958;2.3565,1.6644,-3.5584;2.8906,.3647,-1.8604;3.2168,-.4587,-2.4609;2.944,.2582,-.4112;2.5174,1.3359,.4239;3.3087,-.6423,.0371;2.5559,1.2699,2.0721;1.189,4.6769,2.1923;3.9012,1.7693,2.8866;3.8168,2.8125,3.1088;3.9918,1.2165,3.7983;4.7673,1.6025,2.2808;1.2491,.7046,2.9059;1.5772,.2472,3.8159;.5915,1.5177,3.1323;.7311,-.0177,2.3102;1.4134,5.9894,2.8151;.6049,6.6449,2.5669;1.4669,5.8755,3.8777;2.3318,6.4032,2.4541;-.0726,4.1085,2.6883;-.0192,3.9946,3.7509;-.8811,4.7639,2.4401;-.2359,3.1531,2.235; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_biphenylene.log nprocshared=128 mem=30GB chk=me_biphenylene.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_biphenylene 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 1.3487 1.54 1.371 1.54 1.371 1.3487 1.371 1.371 1.4286 1.07 1.4286 1.47 1.4541 1.07 1.07 1.07 1.4286 1.07 1.4541 1.4286 1.07 1.65 1.65 1.65 1.47 1.47 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 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 17 17 21 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 90.0 125.2054 144.7946 90.0 125.2054 144.7946 90.0 144.7946 125.2054 90.0 144.7946 125.2054 113.7041 123.1479 123.1479 113.7041 123.1479 123.1479 121.0905 119.4548 119.4548 121.0905 119.4548 119.4548 123.1479 113.7041 123.1479 119.4548 121.0905 119.4548 121.0905 119.4548 119.4548 113.7041 123.1479 123.1479 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 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 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 6 6 6 29 29 29 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 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 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 0.0 180.0 179.9999 -0.0001 -0.0001 -179.9999 -179.9999 0.0003 0.0001 -179.9997 179.9999 0.0 -0.0001 -179.9998 -180.0 0.0002 -179.9998 0.0 0.0001 180.0 0.0 180.0 179.9999 -0.0002 179.9998 0.0 0.0001 -179.9997 179.9999 0.0 0.0001 -179.9998 0.0001 -180.0 179.9999 -0.0001 0.0001 180.0 180.0 -0.0001 150.0 -90.0 -30.0 90.0 -0.0001 180.0 179.9999 0.0 180.0 0.0001 -0.0002 179.9999 -0.0001 179.9999 -180.0 0.0 0.0 179.9999 -180.0 -0.0002 -90.0001 89.9999 90.0001 -89.9999 90.0 -150.0 -30.0 -90.0 30.0 150.0 150.0 -90.0 30.0 -30.0 90.0 -150.0 60.0 180.0 -60.0 -60.0 60.0 180.0 180.0 -60.0 60.0 -60.0 60.0 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00163 0.00386 0.00725 0.00858 0.00939 0.01239 0.01406 0.01502 0.01512 0.01524 0.01557 0.01598 0.01613 0.01696 0.01728 0.01870 0.01915 0.02013 0.02024 0.02112 0.02148 0.02501 0.02925 0.05203 0.05877 0.06585 0.06770 0.07070 0.07277 0.07408 0.07563 0.08916 0.13805 0.14908 0.15367 0.15808 0.15929 0.15967 0.15990 0.15999 0.16000 0.16010 0.16022 0.16049 0.16138 0.16157 0.16206 0.16300 0.16529 0.17078 0.20559 0.20905 0.21671 0.21750 0.22047 0.22187 0.22337 0.23178 0.23585 0.23712 0.24025 0.24928 0.25087 0.25377 0.26861 0.28203 0.28794 0.35055 0.35725 0.35989 0.36170 0.36813 0.36927 0.37052 0.37162 0.37204 0.37217 0.37225 0.37229 0.37230 0.37230 0.37233 0.37242 0.37249 0.37270 0.37288 0.37403 0.37481 0.37705 0.38602 0.39417 0.40251 0.40531 0.42925 0.43824 0.47011 0.49158 0.49233 0.50243 0.53706 0.62762 -1.31570619e-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 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 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 2.67913 2.85849 2.60505 2.84425 2.57627 2.66789 2.58407 2.61423 2.66640 2.04597 2.69178 2.63709 2.61482 2.04991 2.04578 2.04786 2.67951 2.04950 2.60771 2.70587 2.05155 2.96549 2.96701 2.97091 2.73710 2.74836 2.06657 2.06776 2.08112 2.06842 2.08108 2.06485 2.08225 2.06314 2.06205 2.06451 2.07981 2.05842 1.56492 2.15498 2.56320 1.57206 2.14078 2.57009 1.57418 2.55227 2.15602 1.57067 2.57743 2.13508 2.00237 2.15981 2.12101 1.99381 2.14382 2.14554 2.13720 2.08110 2.06467 2.13965 2.08287 2.06050 2.15416 2.01530 2.11372 2.07957 2.12290 2.08070 2.15536 2.06072 2.06675 1.97563 2.20079 2.10343 2.08360 2.10666 2.09192 2.06398 2.02718 1.97028 1.99681 1.98713 1.84152 1.91213 1.85375 1.86095 1.97130 1.84435 2.01869 1.84421 1.91224 1.85979 1.97263 1.89347 1.92768 1.88501 1.89990 1.88261 1.91523 1.94587 1.93286 1.89834 1.88907 1.88108 0.03551 -3.12398 -3.09584 0.02786 -0.03786 3.09999 3.08810 -0.05723 -0.05592 2.99773 3.10442 -0.12512 -0.03805 3.05714 3.13140 -0.05660 -3.13095 0.01146 -0.02244 3.11997 0.03566 -3.10357 -3.07500 0.06896 -3.10448 0.03575 -0.01857 3.12166 3.07586 -0.06000 -0.07016 3.07717 -0.02238 -3.14128 3.12054 0.00164 0.02988 -3.13120 -3.11745 0.00465 2.99503 -0.86051 -0.14033 2.28731 0.01646 -3.10587 3.13557 0.01323 3.13085 -0.01682 -0.00994 3.12557 -0.01554 -3.12791 3.11997 0.00760 0.05031 -3.00880 -3.12060 0.10347 -0.68546 2.50432 2.36228 -0.73112 0.59991 2.81747 -1.43110 -2.58946 -0.37190 1.66272 2.51452 -1.76074 0.29165 -0.57866 1.42927 -2.80153 1.23402 -2.95917 -0.89919 -1.21563 0.87437 2.93435 2.75544 -1.42343 0.67098 -1.06267 1.04165 3.13606 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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0.00006 -0.00006 -0.00001 0.00010 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00017 -0.00016 -0.00000 -0.00002 -0.00000 0.00025 0.00026 0.00006 -0.00005 -0.00026 -0.00037 -0.00002 -0.00000 -0.00026 -0.00024 -0.00004 -0.00004 0.00025 0.00025 0.00002 0.00001 0.00001 -0.00000 -0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00006 -0.00000 0.00008 0.00007 0.00002 0.00003 -0.00003 0.00005 0.00003 -0.00003 -0.00005 0.00003 -0.00009 0.00012 0.00000 -0.00008 -0.00007 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00006 -0.00005 0.00006 -0.00005 -0.00009 0.00000 0.00001 0.00011 0.00007 0.00015 -0.00005 0.00003 0.00039 0.00039 0.00046 0.00032 0.00031 0.00038 -0.00083 -0.00094 -0.00076 -0.00075 -0.00086 -0.00068 0.00004 0.00005 0.00004 0.00015 0.00015 0.00015 0.00017 0.00015 0.00016 0.00005 0.00004 0.00005 2.67912 2.85849 2.60503 2.84425 2.57627 2.66788 2.58407 2.61422 2.66639 2.04597 2.69177 2.63711 2.61482 2.04991 2.04578 2.04786 2.67952 2.04950 2.60771 2.70588 2.05155 2.96548 2.96702 2.97091 2.73711 2.74839 2.06657 2.06775 2.08112 2.06844 2.08108 2.06484 2.08225 2.06314 2.06204 2.06451 2.07982 2.05841 1.56492 2.15500 2.56318 1.57206 2.14078 2.57010 1.57418 2.55228 2.15601 1.57067 2.57742 2.13509 2.00237 2.15981 2.12100 1.99382 2.14382 2.14553 2.13720 2.08110 2.06467 2.13965 2.08288 2.06050 2.15416 2.01530 2.11372 2.07956 2.12291 2.08070 2.15535 2.06073 2.06675 1.97563 2.20086 2.10335 2.08356 2.10671 2.09191 2.06395 2.02716 1.97024 1.99677 1.98716 1.84153 1.91214 1.85371 1.86099 1.97118 1.84439 2.01875 1.84415 1.91222 1.85989 1.97262 1.89347 1.92768 1.88502 1.89991 1.88261 1.91524 1.94586 1.93287 1.89832 1.88906 1.88109 0.03553 -3.12380 -3.09599 0.02786 -0.03788 3.09999 3.08835 -0.05697 -0.05585 2.99768 3.10417 -0.12549 -0.03807 3.05713 3.13114 -0.05684 -3.13099 0.01142 -0.02219 3.12022 0.03568 -3.10356 -3.07499 0.06896 -3.10453 0.03575 -0.01860 3.12168 3.07584 -0.05994 -0.07016 3.07725 -0.02231 -3.14126 3.12057 0.00161 0.02993 -3.13117 -3.11749 0.00460 2.99506 -0.86060 -0.14021 2.28731 0.01638 -3.10594 3.13554 0.01322 3.13087 -0.01681 -0.00993 3.12558 -0.01548 -3.12795 3.12002 0.00755 0.05022 -3.00880 -3.12059 0.10358 -0.68539 2.50447 2.36224 -0.73109 0.60030 2.81786 -1.43064 -2.58914 -0.37159 1.66310 2.51369 -1.76168 0.29090 -0.57941 1.42841 -2.80220 1.23405 -2.95913 -0.89916 -1.21548 0.87452 2.93449 2.75561 -1.42328 0.67115 -1.06261 1.04168 3.13611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001593 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.571366e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 1.4177 1.5127 1.3785 1.5051 1.3633 1.4118 1.3674 1.3834 1.411 1.0827 1.4244 1.3955 1.3837 1.0848 1.0826 1.0837 1.4179 1.0845 1.3799 1.4319 1.0856 1.5693 1.5701 1.5721 1.4484 1.4544 1.0936 1.0942 1.1013 1.0946 1.1013 1.0927 1.1019 1.0918 1.0912 1.0925 1.1006 1.0893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 21 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.6634 123.4715 146.8605 90.0724 122.6579 147.2554 90.1939 146.2343 123.5306 89.9929 147.6756 122.3312 114.7275 123.7477 121.5247 114.2371 122.8319 122.9302 122.4525 119.2382 118.2969 122.593 119.3398 118.0581 123.4243 115.4683 121.1074 119.1504 121.6334 119.2153 123.4929 118.0704 118.4163 113.1953 126.096 120.5176 119.3814 120.7027 119.8584 118.2574 116.1487 112.8886 114.4088 113.8543 105.5115 109.5572 106.2121 106.6247 112.9471 105.6733 115.6622 105.6654 109.5633 106.5581 113.0234 108.4881 110.448 108.0033 108.8563 107.8658 109.7349 111.4899 110.7447 108.7666 108.2355 107.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 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 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 6 6 6 29 29 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 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 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 2.0346 -178.9907 -177.3783 1.5964 -2.1692 177.6165 176.935 -3.2793 -3.2037 171.7572 177.8702 -7.1689 -2.18 175.161 179.416 -3.243 -179.39 0.6568 -1.2859 178.7609 2.0432 -177.8212 -176.1843 3.9513 -177.8737 2.0484 -1.064 178.8581 176.2339 -3.4375 -4.0198 176.3088 -1.2821 -179.982 178.7938 0.0939 1.7121 -179.4048 -178.6168 0.2662 171.6025 -49.3035 -8.0405 131.0534 0.9433 -177.9533 179.6549 0.7582 179.3847 -0.9637 -0.5697 179.0819 -0.8904 -179.2158 178.7609 0.4356 2.8826 -172.3916 -178.7974 5.9283 -39.2738 143.4872 135.3487 -41.8903 34.3723 161.429 -81.9958 -148.365 -21.3083 95.2669 144.0711 -100.883 16.7103 -33.1548 81.8911 -160.5156 70.7039 -169.5481 -51.5201 -69.6504 50.0976 168.1257 157.8753 -81.5565 38.4444 -60.8863 59.6819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 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 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 36 36 36 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 0 216.98889999999994 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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 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 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|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10455 0.88451 0.16985 0.21988 0.23563 0.76786 0.43289 0.50686 0.53023 0.44746 0.32083 0.17467 0.16439 -0.23224 0.02284 -0.06968 -0.04195 0.02409 0.00997 0.01946 0.01396 0.01391 1.10446 0.88453 0.17314 0.22176 0.23913 0.76384 0.44374 0.51001 0.53368 0.43197 0.35366 0.11625 0.14078 -0.13323 -0.03479 -0.01627 0.14783 0.02358 0.01065 0.01958 0.01274 0.01278 1.10450 0.88451 0.16936 0.22560 0.23587 0.76620 0.43595 0.51379 0.53180 0.42638 0.35103 0.11081 0.15631 -0.16064 -0.00187 -0.08656 0.02139 0.02290 0.01169 0.01977 0.01345 0.01376 1.10440 0.88461 0.18361 0.21781 0.23600 0.75576 0.46479 0.50713 0.52788 0.44398 0.34566 0.15227 0.16560 -0.09137 -0.05801 0.00788 -0.02992 0.02037 0.01046 0.01984 0.01203 0.01150 1.10435 0.88471 0.17896 0.23170 0.23200 0.74775 0.45445 0.52862 0.51795 0.50467 0.37283 0.16877 0.23790 0.14761 0.03385 -0.00841 0.15058 0.01789 0.00477 0.01711 0.00852 0.01007 1.10451 0.88471 0.17460 0.23889 0.21190 0.75911 0.44788 0.54419 0.49631 0.40485 0.32306 0.23152 -0.02509 0.03244 0.08227 0.05459 0.09393 0.02758 0.02557 0.02774 0.00908 0.01076 1.10445 0.88472 0.16796 0.22904 0.23654 0.75753 0.42871 0.52104 0.52974 0.43311 0.35606 0.23713 0.17914 0.19720 0.00540 0.04760 -0.00280 0.01508 0.01138 0.02037 0.00718 0.00550 0.27112 0.49634 0.03497 -0.02275 0.00623 0.00432 0.01473 1.10437 0.88473 0.17905 0.22520 0.23559 0.74921 0.45125 0.51498 0.52665 0.46460 0.39351 0.23737 0.20521 -0.04750 0.04298 0.04834 -0.08392 0.01210 0.00914 0.02114 0.00631 0.00573 0.27253 0.49400 0.02359 -0.05056 0.00603 0.01232 0.00614 0.27309 0.48573 0.04576 -0.02349 0.00696 0.01165 0.00717 1.10440 0.88468 0.17211 0.23243 0.23393 0.75320 0.43924 0.53152 0.52151 0.48984 0.35349 0.17236 0.24873 0.03799 0.03104 -0.01641 0.14295 0.01848 0.00499 0.01662 0.00875 0.01064 0.27127 0.49538 0.02800 -0.03573 0.00578 0.00433 0.01484 1.10442 0.88474 0.17249 0.22600 0.23760 0.75398 0.43831 0.51698 0.52955 0.44889 0.36853 0.22528 0.18421 0.24190 0.01252 0.01656 0.04761 0.01367 0.00954 0.02163 0.00687 0.00591 0.27248 0.49354 0.02709 -0.04849 0.00626 0.01130 0.00702 1.10447 0.88470 0.16912 0.22514 0.23738 0.75632 0.42822 0.51676 0.52917 0.46620 0.37058 0.25366 0.17940 -0.17867 0.03846 0.03502 0.06954 0.01614 0.01069 0.02034 0.00670 0.00519 1.10443 0.88470 0.16836 0.22140 0.24372 0.74951 0.43342 0.51406 0.55955 0.51557 0.38217 0.19865 0.15272 -0.17301 -0.03889 -0.14116 -0.04683 0.01284 0.00481 0.02043 0.00852 0.00949 0.27354 0.48795 0.05317 -0.04516 0.00628 0.01219 0.00618 1.13281 0.85386 0.07132 0.18069 0.20252 0.66199 0.17375 0.37438 0.42100 0.38129 0.06164 0.07046 0.03159 0.18321 0.03722 0.04067 0.02026 0.03283 0.02037 0.03198 0.01784 0.01546 1.09529 0.89602 0.31387 0.24315 0.24007 0.83519 0.68954 0.57043 0.56459 0.70218 0.57594 0.34227 0.31601 -0.35125 -0.06624 -0.10537 -0.09458 0.01035 0.00532 0.00822 0.00481 0.00615 1.10420 0.88489 0.21293 0.22334 0.21575 0.72493 0.50876 0.52599 0.50792 0.50780 0.37671 0.36264 0.35730 0.12606 0.00275 -0.03119 0.00565 0.01218 0.00202 0.00511 0.00825 0.00334 0.26722 0.46231 0.04694 -0.04450 0.00594 0.01363 0.00610 0.26949 0.48163 0.05642 0.02459 0.00564 0.00540 0.01262 0.26228 0.48233 0.04849 -0.01936 0.01282 0.00632 0.00565 1.10421 0.88492 0.21030 0.22273 0.21807 0.72449 0.50282 0.52652 0.51389 0.51139 0.37254 0.33787 0.37833 0.16027 -0.00329 -0.03296 -0.01305 0.00313 0.00813 0.00886 0.00597 0.00470 0.26779 0.48042 0.05798 0.02261 0.00833 0.00612 0.00966 0.26234 0.48585 0.04397 -0.00805 0.01085 0.00663 0.00742 0.26977 0.47984 0.07151 0.00171 0.00563 0.01068 0.00792 1.10435 0.88491 0.22299 0.19916 0.21535 0.73709 0.52739 0.48512 0.51221 0.49245 0.34329 0.20903 0.31576 0.09747 -0.00538 -0.02909 0.00833 0.01668 0.00411 0.01340 0.01028 0.02160 0.27181 0.47835 0.06705 -0.00005 0.01125 0.00532 0.00427 0.27288 0.48174 0.04632 -0.00386 0.00520 0.00381 0.01250 0.27297 0.47845 0.04916 0.00848 0.00919 0.00754 0.00498 1.10437 0.88488 0.20897 0.20493 0.22208 0.73841 0.50292 0.49361 0.52343 0.49936 0.30030 0.24051 0.33588 0.10327 0.04798 -0.02066 0.00194 0.01403 0.00567 0.01345 0.02058 0.01235 0.27351 0.47819 0.04819 -0.00358 0.00478 0.00436 0.01196 0.27148 0.48076 0.04892 -0.02792 0.01221 0.00409 0.00443 0.27387 0.47188 0.08482 0.05083 0.00472 0.01063 0.00749 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H 0.280053 0.040199 0.233981 0.107711 -0.546664 -0.160417 -0.372077 0.195043 -0.186040 0.235957 0.193128 -0.392503 0.216127 -0.467171 0.230797 -0.144543 0.215531 0.205854 -0.017149 0.198028 -0.647329 0.242348 0.144192 0.201459 -0.649825 0.147086 0.191001 0.152939 -0.386476 0.161979 0.181405 0.169228 -0.458246 0.182593 0.206033 0.095766 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 59 60 61 62 63 64 65 66 67 68 O O O O O V V V V V -0.376954 -0.370462 -0.334309 -0.289418 -0.268174 0.005559 0.016255 0.037937 0.045699 0.046956 1.366850 1.126338 1.189552 1.369322 1.371167 1.184639 1.201354 0.145567 0.133345 0.122838 6.969127182763D+02 -0.8396 1.0546 1.3047 1.8760 -114.8071 -91.9223 -95.8896 -5.0527 -0.9139 7.7616 -13.9341 8.9507 4.9834 -5.0527 -0.9139 7.7616 -580.7495 -888.2418 -142.8886 -191.7783 -379.6270 -41.8472 -171.7381 -294.1714 -9.8543 0.5688 -2476.4658 -8663.6679 -2480.5056 -1527.9120 -180.0319 -1384.4368 -213.5731 -253.2990 -393.2908 -2192.9660 -844.3899 -1823.4912 -131.0744 -61.0514 -435.6005 0 -700.0358388 7.661E-9 3.132E-6 -10.3596683,6.6546296,3.7050387,-3.7565511,-0.6794541,5.7705374 C01 [X(C16H18B1N1)] -0.3303429 0.4148931 0.5133059 0.000013454 -0.000002098 0.000003041 0.000005986 0.000001247 -0.000000366 -0.000003956 -0.000003130 0.000000907 -0.000004448 0.000002403 0.000000442 0.000003236 0.000001154 -0.000001019 -0.000003470 -0.000003424 -0.000004344 -0.000003529 -0.000000990 -0.000001623 -0.000000436 -0.000000352 -0.000000176 0.000004235 -0.000001355 0.000001446 -0.000000413 0.000000085 -0.000000349 0.000000694 0.000000612 0.000000331 -0.000005540 0.000001372 -0.000000984 0.000000703 -0.000000011 0.000000088 -0.000001793 -0.000001464 0.000001726 -0.000000721 -0.000000405 0.000000039 0.000003534 -0.000002551 -0.000002119 -0.000007741 0.000008140 -0.000000369 -0.000001469 -0.000000112 0.000001907 -0.000004085 -0.000003936 -0.000003838 0.000004853 0.000007786 -0.000002125 0.000005683 0.000000657 0.000008522 -0.000001243 -0.000001625 -0.000002320 -0.000001298 -0.000000332 -0.000002105 -0.000000034 0.000001350 -0.000003101 -0.000009674 0.000000305 -0.000000631 0.000004121 0.000001614 0.000000602 0.000003501 0.000000812 0.000001341 0.000001969 -0.000000774 0.000000802 -0.000002037 -0.000001123 -0.000001409 -0.000000301 -0.000000003 -0.000000273 0.000002662 0.000000185 0.000000593 -0.000000190 0.000000165 -0.000000477 -0.000002950 -0.000006227 0.000001157 0.000000241 -0.000000864 0.000002605 -0.000000142 0.000002168 0.000001171 0.000000598 0.000000722 0.000000906 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;/rC:1.8946,2.4778,-.1778;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5412,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;3.2294,2.3441,2.8034;3.0665,3.3478,2.4007;3.0766,2.3548,3.8868;4.2938,2.1153,2.6375;1.9469,-.0531,2.8585;2.6296,-.3395,3.6647;1.012,.2513,3.3545;1.7069,-.9307,2.2533;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215; Gaussian 16 GINC-IRENE4442 PENASFRA me_biphenylene ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.98889999999994 AuxInfo=1/0/N:21,25,29,33,14,7,12,5,16,9,2,3,17,6,1,4,19,20/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:36nC3C3C3C3C3C3C3HC3HHC3HC3HC3C3HBNCHHHCHHHCHHHCHHH/rB:s1;s2;s1s3;s3;s4;s5;s5;s6s7;s7;s9;s2;s12;s12;s14;s14;s1s16;s16;s17;s6;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;/rC:1.8946,2.4778,-.1778;1.8544,2.5522,-1.593;1.5551,4.0249,-1.5089;1.5412,3.9465,-.0993;1.3706,5.1888,-2.2025;1.2582,5.0397,.6997;1.1378,6.3246,-1.3983;1.3982,5.2561,-3.2827;1.0743,6.2565,-.0177;.9814,7.2872,-1.8734;.8585,7.1664,.5276;2.0818,1.4722,-2.3932;2.0636,1.5171,-3.4758;2.3492,.2562,-1.7148;2.5288,-.6433,-2.2936;2.3934,.1906,-.3371;2.1961,1.3245,.5147;2.6159,-.7678,.1218;2.4358,1.2107,2.0613;1.1679,4.9577,2.0899;3.2294,2.3441,2.8034;3.0665,3.3478,2.4007;3.0766,2.3548,3.8868;4.2938,2.1153,2.6375;1.9469,-.0531,2.8585;2.6296,-.3395,3.6647;1.012,.2513,3.3545;1.7069,-.9307,2.2533;1.051,6.1892,2.8433;.0727,6.6803,2.7173;1.1796,5.9602,3.903;1.8368,6.889,2.5543;.3309,3.891,2.616;.6252,3.6638,3.6433;-.7333,4.1716,2.6063;.4414,2.985,2.0215; me_biphenylene 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 9 12 12 14 14 16 16 17 19 19 20 20 21 21 21 25 25 25 29 29 29 33 33 33 2 4 17 3 12 4 5 6 7 8 9 20 9 10 11 13 14 15 16 17 18 19 21 25 29 33 22 23 24 26 27 28 30 31 32 34 35 36 1.4177 1.5127 1.3785 1.5051 1.3633 1.4118 1.3674 1.3834 1.411 1.0827 1.4244 1.3955 1.3837 1.0848 1.0826 1.0837 1.4179 1.0845 1.3799 1.4319 1.0856 1.5693 1.5701 1.5721 1.4484 1.4544 1.0936 1.0942 1.1013 1.0946 1.1013 1.0927 1.1019 1.0918 1.0912 1.0925 1.1006 1.0893 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 17 17 21 6 6 29 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 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 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 4 17 17 3 12 12 4 5 5 3 6 6 7 8 8 9 20 20 9 10 10 7 11 11 13 14 14 15 16 16 17 18 18 16 19 19 21 25 25 29 33 33 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 89.6634 123.4715 146.8605 90.0724 122.6579 147.2554 90.1939 146.2343 123.5306 89.9929 147.6756 122.3312 114.7275 123.7477 121.5247 114.2371 122.8319 122.9302 122.4525 119.2382 118.2969 122.593 119.3398 118.0581 123.4243 115.4683 121.1074 119.1504 121.6334 119.2153 123.4929 118.0704 118.4163 113.1953 126.096 120.5176 119.3814 120.7027 119.8584 118.2574 116.1487 112.8886 114.4088 113.8543 105.5115 109.5572 106.2121 106.6247 112.9471 105.6733 115.6622 105.6654 109.5633 106.5581 113.0234 108.4881 110.448 108.0033 108.8563 107.8658 109.7349 111.4899 110.7447 108.7666 108.2355 107.7781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 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 20 20 4 4 9 9 5 5 10 10 2 2 13 13 12 12 15 15 14 14 18 18 1 1 16 16 17 17 17 25 25 25 17 17 17 21 21 21 6 6 6 33 33 33 6 6 6 29 29 29 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 7 7 7 7 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 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 20 20 20 20 9 9 9 9 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 3 12 3 12 3 6 3 6 16 19 16 19 4 5 4 5 13 14 13 14 1 6 1 6 7 8 7 8 9 20 9 20 9 10 9 10 7 11 7 11 29 33 29 33 6 11 6 11 15 16 15 16 17 18 17 18 1 19 1 19 21 25 21 25 22 23 24 22 23 24 26 27 28 26 27 28 30 31 32 30 31 32 34 35 36 34 35 36 2.0346 -178.9907 -177.3783 1.5964 -2.1692 177.6165 176.935 -3.2793 -3.2037 171.7572 177.8702 -7.1689 -2.18 175.161 179.416 -3.243 -179.39 0.6568 -1.2859 178.7609 2.0432 -177.8212 -176.1843 3.9513 -177.8737 2.0484 -1.064 178.8581 176.2339 -3.4375 -4.0198 176.3088 -1.2821 -179.982 178.7938 0.0939 1.7121 -179.4048 -178.6168 0.2662 171.6025 -49.3035 -8.0405 131.0534 0.9433 -177.9533 179.6549 0.7582 179.3847 -0.9637 -0.5697 179.0819 -0.8904 -179.2158 178.7609 0.4356 2.8826 -172.3916 -178.7974 5.9283 -39.2738 143.4872 135.3487 -41.8903 34.3723 161.429 -81.9958 -148.365 -21.3083 95.2669 144.0711 -100.883 16.7103 -33.1548 81.8911 -160.5156 70.7039 -169.5481 -51.5201 -69.6504 50.0976 168.1257 157.8753 -81.5565 38.4444 -60.8863 59.6819 179.6828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00146 0.00264 0.00419 0.00455 0.00538 0.00774 0.00876 0.01105 0.01388 0.01396 0.01538 0.01688 0.01713 0.01866 0.01973 0.02152 0.02339 0.02422 0.02654 0.02731 0.02834 0.03081 0.03262 0.03840 0.03990 0.05179 0.05214 0.06141 0.06211 0.06265 0.06285 0.07903 0.09690 0.10323 0.10529 0.10580 0.10692 0.10850 0.11274 0.11560 0.11837 0.11989 0.12254 0.12386 0.12739 0.13315 0.13509 0.14828 0.15602 0.16114 0.16568 0.16821 0.17160 0.17477 0.17649 0.18445 0.18876 0.19153 0.19299 0.19865 0.21470 0.21799 0.24170 0.24912 0.25264 0.26730 0.27160 0.28042 0.30498 0.30864 0.31457 0.31677 0.32653 0.32743 0.33714 0.33856 0.33912 0.33968 0.34240 0.34306 0.34342 0.34452 0.35373 0.35910 0.36005 0.36085 0.36185 0.36270 0.36753 0.37154 0.38111 0.38516 0.39119 0.43307 0.46473 0.47038 0.48260 0.50348 0.51506 0.51980 0.55994 Angle between quadratic step and forces= 75.03 degrees. 1 2 0.00036252 0.00000020 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.67913 2.85849 2.60505 2.84425 2.57627 2.66789 2.58407 2.61423 2.66640 2.04597 2.69178 2.63709 2.61482 2.04991 2.04578 2.04786 2.67951 2.04950 2.60771 2.70587 2.05155 2.96549 2.96701 2.97091 2.73710 2.74836 2.06657 2.06776 2.08112 2.06842 2.08108 2.06485 2.08225 2.06314 2.06205 2.06451 2.07981 2.05842 1.56492 2.15498 2.56320 1.57206 2.14078 2.57009 1.57418 2.55227 2.15602 1.57067 2.57743 2.13508 2.00237 2.15981 2.12101 1.99381 2.14382 2.14554 2.13720 2.08110 2.06467 2.13965 2.08287 2.06050 2.15416 2.01530 2.11372 2.07957 2.12290 2.08070 2.15536 2.06072 2.06675 1.97563 2.20079 2.10343 2.08360 2.10666 2.09192 2.06398 2.02718 1.97028 1.99681 1.98713 1.84152 1.91213 1.85375 1.86095 1.97130 1.84435 2.01869 1.84421 1.91224 1.85979 1.97263 1.89347 1.92768 1.88501 1.89990 1.88261 1.91523 1.94587 1.93286 1.89834 1.88907 1.88108 0.03551 -3.12398 -3.09584 0.02786 -0.03786 3.09999 3.08810 -0.05723 -0.05592 2.99773 3.10442 -0.12512 -0.03805 3.05714 3.13140 -0.05660 -3.13095 0.01146 -0.02244 3.11997 0.03566 -3.10357 -3.07500 0.06896 -3.10448 0.03575 -0.01857 3.12166 3.07586 -0.06000 -0.07016 3.07717 -0.02238 -3.14128 3.12054 0.00164 0.02988 -3.13120 -3.11745 0.00465 2.99503 -0.86051 -0.14033 2.28731 0.01646 -3.10587 3.13557 0.01323 3.13085 -0.01682 -0.00994 3.12557 -0.01554 -3.12791 3.11997 0.00760 0.05031 -3.00880 -3.12060 0.10347 -0.68546 2.50432 2.36228 -0.73112 0.59991 2.81747 -1.43110 -2.58946 -0.37190 1.66272 2.51452 -1.76074 0.29165 -0.57866 1.42927 -2.80153 1.23402 -2.95917 -0.89919 -1.21563 0.87437 2.93435 2.75544 -1.42343 0.67098 -1.06267 1.04165 3.13606 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -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 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.85D-14 1.00D-09 XBig12= 1.47D+02 4.89D+00. AX will form 53 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.85D-14 1.00D-09 XBig12= 1.59D+01 4.20D-01. 108 vectors produced by pass 2 Test12= 2.85D-14 1.00D-09 XBig12= 4.54D-01 8.87D-02. 108 vectors produced by pass 3 Test12= 2.85D-14 1.00D-09 XBig12= 4.75D-03 8.84D-03. 108 vectors produced by pass 4 Test12= 2.85D-14 1.00D-09 XBig12= 4.03D-05 4.87D-04. 108 vectors produced by pass 5 Test12= 2.85D-14 1.00D-09 XBig12= 2.88D-07 3.35D-05. 106 vectors produced by pass 6 Test12= 2.85D-14 1.00D-09 XBig12= 2.18D-09 2.72D-06. 46 vectors produced by pass 7 Test12= 2.85D-14 1.00D-09 XBig12= 1.46D-11 2.32D-07. 3 vectors produced by pass 8 Test12= 2.85D-14 1.00D-09 XBig12= 1.08D-13 2.20D-08. 3 vectors produced by pass 9 Test12= 2.85D-14 1.00D-09 XBig12= 7.87D-16 1.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 806 with 111 vectors. Isotropic polarizability for W= 0.000000 252.55 Bohr**3. 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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 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 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|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 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|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10455 0.88451 0.16985 0.21988 0.23563 0.76786 0.43289 0.50686 0.53023 0.44746 0.32083 0.17467 0.16439 -0.23224 0.02284 -0.06968 -0.04195 0.02409 0.00997 0.01946 0.01396 0.01391 1.10446 0.88453 0.17314 0.22176 0.23913 0.76384 0.44374 0.51001 0.53368 0.43197 0.35366 0.11625 0.14078 -0.13323 -0.03479 -0.01627 0.14783 0.02358 0.01065 0.01958 0.01274 0.01278 1.10450 0.88451 0.16936 0.22560 0.23587 0.76620 0.43595 0.51379 0.53180 0.42638 0.35103 0.11081 0.15631 -0.16064 -0.00187 -0.08656 0.02139 0.02290 0.01169 0.01977 0.01345 0.01376 1.10440 0.88461 0.18361 0.21781 0.23600 0.75576 0.46479 0.50713 0.52788 0.44398 0.34566 0.15227 0.16560 -0.09137 -0.05801 0.00788 -0.02992 0.02037 0.01046 0.01984 0.01203 0.01150 1.10435 0.88471 0.17896 0.23170 0.23200 0.74775 0.45445 0.52862 0.51795 0.50467 0.37283 0.16877 0.23790 0.14761 0.03385 -0.00841 0.15058 0.01789 0.00477 0.01711 0.00852 0.01007 1.10451 0.88471 0.17460 0.23889 0.21190 0.75911 0.44788 0.54419 0.49631 0.40485 0.32306 0.23152 -0.02509 0.03244 0.08227 0.05459 0.09393 0.02758 0.02557 0.02774 0.00908 0.01076 1.10445 0.88472 0.16796 0.22904 0.23654 0.75753 0.42871 0.52104 0.52974 0.43311 0.35606 0.23713 0.17914 0.19720 0.00540 0.04760 -0.00280 0.01508 0.01138 0.02037 0.00718 0.00550 0.27112 0.49634 0.03497 -0.02275 0.00623 0.00432 0.01473 1.10437 0.88473 0.17905 0.22520 0.23559 0.74921 0.45125 0.51498 0.52665 0.46460 0.39351 0.23737 0.20521 -0.04750 0.04298 0.04834 -0.08392 0.01210 0.00914 0.02114 0.00631 0.00573 0.27253 0.49400 0.02359 -0.05056 0.00603 0.01232 0.00614 0.27309 0.48573 0.04576 -0.02349 0.00696 0.01165 0.00717 1.10440 0.88468 0.17211 0.23243 0.23393 0.75320 0.43924 0.53152 0.52151 0.48984 0.35349 0.17236 0.24873 0.03799 0.03104 -0.01641 0.14295 0.01848 0.00499 0.01662 0.00875 0.01064 0.27127 0.49538 0.02800 -0.03573 0.00578 0.00433 0.01484 1.10442 0.88474 0.17249 0.22600 0.23760 0.75398 0.43831 0.51698 0.52955 0.44889 0.36853 0.22528 0.18421 0.24190 0.01252 0.01656 0.04761 0.01367 0.00954 0.02163 0.00687 0.00591 0.27248 0.49354 0.02709 -0.04849 0.00626 0.01130 0.00702 1.10447 0.88470 0.16912 0.22514 0.23738 0.75632 0.42822 0.51676 0.52917 0.46620 0.37058 0.25366 0.17940 -0.17867 0.03846 0.03502 0.06954 0.01614 0.01069 0.02034 0.00670 0.00519 1.10443 0.88470 0.16836 0.22140 0.24372 0.74951 0.43342 0.51406 0.55955 0.51557 0.38217 0.19865 0.15272 -0.17301 -0.03889 -0.14116 -0.04683 0.01284 0.00481 0.02043 0.00852 0.00949 0.27354 0.48795 0.05317 -0.04516 0.00628 0.01219 0.00618 1.13281 0.85386 0.07132 0.18069 0.20252 0.66199 0.17375 0.37438 0.42100 0.38129 0.06164 0.07046 0.03159 0.18321 0.03722 0.04067 0.02026 0.03283 0.02037 0.03198 0.01784 0.01546 1.09529 0.89602 0.31387 0.24315 0.24007 0.83519 0.68954 0.57043 0.56459 0.70218 0.57594 0.34227 0.31601 -0.35125 -0.06624 -0.10537 -0.09458 0.01035 0.00532 0.00822 0.00481 0.00615 1.10420 0.88489 0.21293 0.22334 0.21575 0.72493 0.50876 0.52599 0.50792 0.50780 0.37671 0.36264 0.35730 0.12606 0.00275 -0.03119 0.00565 0.01218 0.00202 0.00511 0.00825 0.00334 0.26722 0.46231 0.04694 -0.04450 0.00594 0.01363 0.00610 0.26949 0.48163 0.05642 0.02459 0.00564 0.00540 0.01262 0.26228 0.48233 0.04849 -0.01936 0.01282 0.00632 0.00565 1.10421 0.88492 0.21030 0.22273 0.21807 0.72449 0.50282 0.52652 0.51389 0.51139 0.37254 0.33787 0.37833 0.16027 -0.00329 -0.03296 -0.01305 0.00313 0.00813 0.00886 0.00597 0.00470 0.26779 0.48042 0.05798 0.02261 0.00833 0.00612 0.00966 0.26234 0.48585 0.04397 -0.00805 0.01085 0.00663 0.00742 0.26977 0.47984 0.07151 0.00171 0.00563 0.01068 0.00792 1.10435 0.88491 0.22299 0.19916 0.21535 0.73709 0.52739 0.48512 0.51221 0.49245 0.34329 0.20903 0.31576 0.09747 -0.00538 -0.02909 0.00833 0.01668 0.00411 0.01340 0.01028 0.02160 0.27181 0.47835 0.06705 -0.00005 0.01125 0.00532 0.00427 0.27288 0.48174 0.04632 -0.00386 0.00520 0.00381 0.01250 0.27297 0.47845 0.04916 0.00848 0.00919 0.00754 0.00498 1.10437 0.88488 0.20897 0.20493 0.22208 0.73841 0.50292 0.49361 0.52343 0.49936 0.30030 0.24051 0.33588 0.10327 0.04798 -0.02066 0.00194 0.01403 0.00567 0.01345 0.02058 0.01235 0.27351 0.47819 0.04819 -0.00358 0.00478 0.00436 0.01196 0.27148 0.48076 0.04892 -0.02792 0.01221 0.00409 0.00443 0.27387 0.47188 0.08482 0.05083 0.00472 0.01063 0.00749 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 C C C C C C C H C H H C H C H C C H B N C H H H C H H H C H H H C H H H 0.280053 0.040199 0.233981 0.107711 -0.546664 -0.160417 -0.372077 0.195043 -0.186040 0.235957 0.193128 -0.392502 0.216127 -0.467171 0.230797 -0.144543 0.215531 0.205854 -0.017149 0.198029 -0.647329 0.242348 0.144192 0.201459 -0.649825 0.147086 0.191001 0.152938 -0.386476 0.161979 0.181405 0.169228 -0.458246 0.182593 0.206033 0.095766 -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 21 25 29 33 C C C C C C C C C C C C B N C C C C 0.280053 0.040199 0.233981 0.107711 -0.351621 -0.160417 -0.136121 0.007088 -0.176375 -0.236374 0.061311 0.215531 -0.017149 0.198029 -0.059329 -0.158799 0.126136 0.026146 0.00000 154.132 -37.352 321.418 -5.537 3.317 282.086 162.079 -25.932 282.996 -3.325 2.613 263.989 -4.6157 -0.0003 0.0002 0.0004 2.0256 5.9070 47.3863 64.3189 89.1148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3803 64.3163 89.1129 99.6470 104.1192 128.0923 137.8291 159.9851 176.1631 188.2399 235.9361 262.1417 268.0785 288.1808 299.2672 319.2226 350.7183 364.2867 372.1940 415.5142 464.1920 471.6307 491.1069 509.0432 561.4645 575.7914 609.3170 639.1354 648.1045 683.9187 733.3173 744.6125 757.5048 778.1243 790.4159 826.3343 842.6410 851.7567 902.7782 904.2164 919.0690 940.6610 992.0143 993.0785 1001.1320 1003.4222 1047.3870 1058.3722 1084.5864 1088.9420 1122.9629 1138.3825 1143.9388 1170.6438 1178.4534 1193.2958 1200.0517 1223.4894 1238.4365 1252.9682 1297.9205 1313.7054 1333.7166 1344.4974 1392.1995 1403.5886 1441.9033 1447.1417 1447.9447 1452.0703 1470.1629 1476.0751 1477.6270 1492.1200 1496.9236 1501.1233 1507.0999 1516.0596 1522.2246 1537.3561 1640.9617 1659.9190 1673.2577 1737.4103 2974.1432 2988.2927 3007.1134 3009.5235 3079.7118 3081.0926 3093.2231 3095.5998 3123.6274 3124.8458 3138.6876 3159.7366 3178.1854 3189.7547 3196.3846 3211.3285 3216.9032 3222.4609 3.4834 2.9620 3.1414 1.2203 4.0002 2.9998 1.7163 2.1706 2.4338 1.7595 1.5557 1.9997 2.4499 2.4698 1.5743 2.7476 4.1952 4.1517 2.6563 2.4868 3.7792 3.6887 3.4333 3.7726 3.5635 3.9031 6.1192 4.6768 5.3068 1.3165 3.1691 4.5865 3.9045 1.5456 1.5347 4.4958 2.5261 1.3713 1.3950 3.1998 2.1243 1.4419 1.3281 3.2103 1.5532 3.7776 3.0723 2.7773 1.5235 1.5812 1.2700 2.2095 2.5967 1.5164 1.8832 1.9264 1.4149 2.4648 2.0462 2.3837 3.0280 2.6640 1.4788 1.4911 2.7768 2.3567 2.0765 1.1149 1.1197 1.1780 1.0882 1.1301 1.1780 1.0975 1.7948 1.1964 1.0658 1.4213 4.6329 1.6589 8.7604 9.1508 6.7787 8.3482 1.0553 1.0549 1.0453 1.0472 1.0859 1.0851 1.0782 1.0835 1.1027 1.1020 1.1041 1.0994 1.0866 1.0880 1.0923 1.0965 1.0925 1.0951 0.0046 0.0072 0.0147 0.0071 0.0256 0.0290 0.0192 0.0327 0.0445 0.0367 0.0510 0.0810 0.1037 0.1208 0.0831 0.1650 0.3040 0.3246 0.2168 0.2530 0.4798 0.4834 0.4879 0.5760 0.6619 0.7624 1.3385 1.1256 1.3133 0.3628 1.0041 1.4983 1.3200 0.5514 0.5649 1.8087 1.0568 0.5861 0.6699 1.5414 1.0572 0.7517 0.7700 1.8653 0.9172 2.2410 1.9857 1.8329 1.0559 1.1047 0.9436 1.6870 2.0021 1.2244 1.5409 1.6162 1.2006 2.1739 1.8491 2.2048 3.0054 2.7088 1.5498 1.5881 3.1710 2.7354 2.5436 1.3756 1.3831 1.4634 1.3858 1.4507 1.5155 1.4397 2.3696 1.5884 1.4263 1.9247 6.3249 2.3101 13.8985 14.8553 11.1821 14.8472 5.5000 5.5501 5.5693 5.5881 6.0680 6.0692 6.0780 6.1175 6.3390 6.3398 6.4087 6.4672 6.4664 6.5221 6.5750 6.6624 6.6613 6.7001 0.2046 1.0697 0.8811 0.6534 6.3197 0.0697 2.5523 0.4922 0.8237 3.0337 2.6048 0.3840 0.0060 2.7832 3.8007 2.3397 0.5043 1.9063 1.2412 2.4727 9.7368 1.7517 1.6384 1.5162 2.3538 3.3593 1.7557 4.9935 1.7760 2.5737 22.9167 8.4699 5.0116 3.0075 125.8444 1.0079 8.3769 2.7410 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