Gaussian 16 GINC-IRENE3683 ZOUBRITL MeQHBtBu-H+ rough ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 184.94879999999995 1 1 AuxInfo=1/0/N:14,15,16,27,28,29,9,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,14.2/rA:38nC3HC3NN2NBHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.5497,1.6053,1.1508;2.4064,2.0482,2.1227;3.1817,.4384,.7707;2.0806,2.1656,.0177;2.3657,1.4473,-1.0412;3.0171,.4312,-.5897;3.8997,-.6448,1.5906;3.3594,-.2626,-1.2493;1.3039,3.4017,-.1286;1.2499,3.6297,-1.1894;.3081,3.2378,.2785;1.8151,4.1987,.4059;4.0956,-.4642,3.2189;4.8659,.8156,3.4662;2.725,-.3934,3.8581;4.8657,-1.6588,3.7407;5.8659,.7689,2.9718;4.3068,1.691,3.0568;5.0199,.9752,4.5606;2.151,-1.3284,3.6514;2.8144,-.2709,4.9644;2.151,.4739,3.4519;5.0203,-1.5741,4.8433;4.306,-2.6024,3.5338;5.8654,-1.7221,3.2476;4.4868,-2.0042,.8626;5.9902,-2.0274,1.0404;3.8531,-3.2096,1.5242;4.1248,-1.951,-.6065;6.4507,-1.124,.5731;6.253,-2.0402,2.1254;6.4277,-2.9355,.5601;2.7427,-3.1751,1.4129;4.2257,-4.1535,1.058;4.1014,-3.2311,2.6124;4.5062,-2.8565,-1.1371;3.0163,-1.9085,-.7323;4.5724,-1.0468,-1.0845; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBtBu-H+.log nprocshared=64 mem=60GB chk=MeQHBtBu-H+_rough.chk # opt=maxstep=10 wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=( 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=1,96=20/1 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=1,96=20/1 99/9=1/99 MeQHBtBu-H+ rough 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 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 9 6 8 13 26 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0776 1.3804 1.3483 1.3703 1.5366 1.3109 1.4672 1.2887 1.0167 1.65 1.65 1.0864 1.0883 1.0874 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 1.5141 1.514 1.514 1.1164 1.1164 1.1166 1.1165 1.1167 1.1165 1.1167 1.1164 1.1165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 9 9 6 5 8 8 13 26 26 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.0462 122.7449 106.2073 102.8746 131.5214 125.6011 112.0564 128.1761 119.7479 105.0046 113.8568 127.3897 118.745 120.3224 120.774 118.9036 107.4854 108.6765 108.6386 110.5788 110.4602 110.8995 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 108.3085 108.3146 108.3057 110.6182 110.6028 110.6013 110.3664 110.3674 110.5459 108.6055 108.446 108.4462 110.3714 110.5421 110.3742 108.4467 108.5976 108.4451 110.5421 110.3677 110.3667 108.4512 108.4449 108.6049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 26 26 26 3 3 3 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 7 6 7 5 9 5 9 5 8 5 8 13 26 13 26 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.636 0.2433 0.0881 -179.3045 -179.5897 -1.2236 0.0049 178.371 -0.1626 178.754 179.2782 -1.8052 -4.0958 175.9151 176.6324 -3.3567 -0.1024 -178.6231 170.4542 -69.8435 50.9144 -11.29 108.4123 -130.8298 0.1668 -178.8514 -58.3847 61.6305 -178.3763 121.6047 -118.3802 1.613 117.5038 -122.481 -2.4878 -62.4854 57.5297 177.523 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 -60.0395 60.0161 179.9887 -178.603 -58.5474 61.4253 58.5042 178.5598 -61.4675 60.0107 179.9842 -60.0426 178.5705 -61.456 58.5172 -58.5358 61.4376 -178.5891 179.9689 -60.0544 60.0009 61.4235 -178.5999 -58.5446 -61.4791 58.4975 178.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00243 0.00284 0.00472 0.00538 0.00614 0.00648 0.00814 0.01499 0.01704 0.01741 0.02055 0.02250 0.02580 0.03017 0.03690 0.04113 0.04664 0.05099 0.05133 0.05376 0.05456 0.05548 0.05589 0.05688 0.05787 0.05811 0.05869 0.05942 0.06053 0.06209 0.06347 0.06593 0.07220 0.07463 0.07749 0.08025 0.12597 0.14205 0.14484 0.15057 0.15769 0.15797 0.15870 0.15885 0.15977 0.16006 0.16029 0.16044 0.16095 0.16149 0.16162 0.16236 0.16305 0.16364 0.16568 0.16801 0.17021 0.17159 0.17418 0.17518 0.17980 0.18922 0.20250 0.21688 0.22727 0.23858 0.25885 0.26172 0.28470 0.30165 0.30605 0.30902 0.30987 0.31459 0.31539 0.31779 0.31898 0.31909 0.31923 0.31936 0.31951 0.31976 0.31999 0.32059 0.32265 0.32325 0.32412 0.32671 0.32927 0.33218 0.34100 0.34731 0.34896 0.35297 0.35340 0.36214 0.36589 0.37620 0.39018 0.46933 0.48766 0.49981 0.53680 0.61441 0.63634 0.65983 0.85332 -3.65271709e-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 A67 A68 A69 A70 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 2.03717 2.60270 2.56826 2.57076 3.04132 2.45996 2.76336 2.48136 1.91355 2.99910 2.98970 2.05510 2.05933 2.05802 2.92713 2.92944 2.90193 2.07238 2.06912 2.06957 2.07009 2.07031 2.06805 2.07092 2.06758 2.06549 2.90766 2.94664 2.91232 2.06870 2.05889 2.07032 2.07288 2.07085 2.06757 2.06923 2.06880 2.07162 2.29469 2.12958 1.85890 1.78808 2.31978 2.17450 1.96389 2.22714 2.09212 1.81060 2.00326 2.23173 2.04809 1.99142 1.99668 2.29088 1.88068 1.90260 1.89650 1.92652 1.92814 1.92834 1.88315 1.87775 2.03062 1.89153 1.89019 1.88681 1.95533 1.96291 1.90988 1.89044 1.87038 1.87076 1.95378 1.90475 1.96424 1.87469 1.89384 1.86853 1.91154 1.95645 1.95425 1.87141 1.87553 1.89109 2.03423 1.74612 1.98919 1.90510 1.88836 1.89091 1.94894 1.96694 1.90915 1.88656 1.87532 1.87322 1.96769 1.89624 1.95781 1.86628 1.89190 1.87978 1.91948 1.96544 1.94996 1.87092 1.86915 1.88463 3.13775 0.03975 0.00081 -3.09719 3.13962 -0.01046 -0.00608 3.12703 0.00470 3.13044 3.10751 -0.04994 -1.43563 1.61876 1.75768 -1.47112 0.00860 -3.12525 3.01621 -1.17592 0.92665 -0.13442 1.95663 -2.22398 -0.00827 -3.13578 -0.94836 1.08909 -3.07554 2.29895 -1.94680 0.17176 2.57195 -1.66128 0.35236 -0.67561 1.37435 -2.89519 -1.05218 1.08213 -3.12400 -3.08065 -0.94634 1.13072 1.15960 -2.98927 -0.91221 1.08337 -3.12694 -1.05525 3.11532 -1.09498 0.97671 -1.12276 0.95012 3.02181 -3.11628 -1.04137 1.08825 1.04344 3.11835 -1.03522 -1.00252 1.07238 -3.08118 -1.03993 1.08752 -3.11345 -3.00053 -0.87307 1.20914 1.22843 -2.92730 -0.84508 1.03586 3.10125 -1.10581 -3.10357 -1.03818 1.03794 -1.05096 1.01443 3.09056 -3.04149 -0.95611 1.16849 0.94859 3.03397 -1.12461 -1.11471 0.97067 3.09528 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00006 -0.00007 -0.00002 -0.00003 0.00005 -0.00006 0.00002 -0.00010 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00007 -0.00004 -0.00008 -0.00000 0.00010 -0.00082 -0.00078 -0.00080 -0.00094 -0.00090 -0.00092 -0.00001 -0.00001 0.00021 0.00018 0.00012 0.00027 0.00024 0.00018 0.00022 0.00027 0.00033 0.00017 0.00021 0.00027 -0.00028 -0.00026 -0.00026 -0.00018 -0.00016 -0.00016 -0.00015 -0.00013 -0.00013 -0.00017 -0.00019 -0.00017 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 -0.00008 -0.00009 -0.00007 -0.00019 -0.00021 -0.00018 -0.00018 -0.00019 -0.00017 0.00011 0.00010 0.00012 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00011 -0.00014 -0.00014 -0.00014 -0.00018 -0.00018 -0.00015 -0.00019 -0.00018 -0.00008 -0.00004 -0.00008 0.00006 0.00009 0.00006 0.00006 0.00010 0.00006 2.03717 2.60268 2.56828 2.57076 3.04131 2.45994 2.76337 2.48139 1.91357 2.99908 2.98976 2.05510 2.05934 2.05802 2.92714 2.92946 2.90192 2.07237 2.06911 2.06958 2.07010 2.07031 2.06804 2.07092 2.06757 2.06548 2.90767 2.94658 2.91230 2.06870 2.05889 2.07032 2.07289 2.07086 2.06756 2.06923 2.06881 2.07161 2.29465 2.12963 1.85889 1.78809 2.31977 2.17450 1.96390 2.22713 2.09212 1.81060 2.00325 2.23173 2.04810 1.99143 1.99659 2.29095 1.88069 1.90259 1.89648 1.92655 1.92813 1.92834 1.88319 1.87765 2.03070 1.89153 1.89019 1.88679 1.95530 1.96291 1.90987 1.89046 1.87038 1.87076 1.95377 1.90474 1.96427 1.87469 1.89383 1.86853 1.91152 1.95644 1.95427 1.87142 1.87552 1.89110 2.03414 1.74625 1.98917 1.90510 1.88835 1.89091 1.94890 1.96693 1.90917 1.88658 1.87532 1.87322 1.96772 1.89625 1.95782 1.86623 1.89190 1.87977 1.91947 1.96546 1.94995 1.87094 1.86916 1.88460 3.13769 0.03969 0.00079 -3.09722 3.13967 -0.01052 -0.00607 3.12693 0.00472 3.13046 3.10754 -0.04991 -1.43566 1.61869 1.75765 -1.47120 0.00859 -3.12514 3.01539 -1.17670 0.92585 -0.13536 1.95573 -2.22490 -0.00828 -3.13579 -0.94815 1.08926 -3.07542 2.29922 -1.94656 0.17194 2.57217 -1.66101 0.35269 -0.67544 1.37456 -2.89492 -1.05246 1.08187 -3.12426 -3.08083 -0.94650 1.13056 1.15946 -2.98940 -0.91234 1.08319 -3.12712 -1.05542 3.11514 -1.09517 0.97653 -1.12295 0.94992 3.02162 -3.11636 -1.04146 1.08818 1.04325 3.11814 -1.03540 -1.00270 1.07219 -3.08135 -1.03982 1.08762 -3.11333 -3.00052 -0.87308 1.20915 1.22844 -2.92729 -0.84507 1.03576 3.10111 -1.10595 -3.10371 -1.03836 1.03777 -1.05111 1.01425 3.09037 -3.04157 -0.95616 1.16841 0.94865 3.03406 -1.12455 -1.11464 0.97077 3.09534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.001605 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.826002e-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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 9 6 8 13 26 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.078 1.3773 1.3591 1.3604 1.6094 1.3018 1.4623 1.3131 1.0126 1.5871 1.5821 1.0875 1.0897 1.0891 1.549 1.5502 1.5356 1.0967 1.0949 1.0952 1.0954 1.0956 1.0944 1.0959 1.0941 1.093 1.5387 1.5593 1.5411 1.0947 1.0895 1.0956 1.0969 1.0958 1.0941 1.095 1.0948 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 9 9 6 5 8 8 13 26 26 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.4762 122.0161 106.5072 102.4494 132.9136 124.5897 112.5226 127.6059 119.8698 103.74 114.7784 127.8688 117.347 114.0999 114.4011 131.2578 107.7549 109.0107 108.6615 110.3815 110.4745 110.4857 107.8966 107.5872 116.3457 108.3765 108.2999 108.1064 112.0319 112.4663 109.4279 108.3141 107.1646 107.1866 111.9433 109.1342 112.5429 107.4119 108.509 107.0589 109.5233 112.0961 111.9703 107.2242 107.4598 108.3512 116.5528 100.0453 113.9721 109.1542 108.1948 108.3414 111.6658 112.6973 109.3864 108.0918 107.4476 107.3274 112.7402 108.6466 112.1742 106.9301 108.3976 107.7033 109.9783 112.6113 111.7247 107.1959 107.0943 107.9813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 26 26 26 3 3 3 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 7 6 7 5 9 5 9 5 8 5 8 13 26 13 26 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.78 2.2777 0.0463 -177.456 179.8868 -0.5992 -0.3485 179.1655 0.2691 179.3608 178.0472 -2.8611 -82.2553 92.7479 100.7078 -84.289 0.4926 -179.0634 172.8162 -67.3754 53.0932 -7.7016 112.1069 -127.4245 -0.474 -179.6667 -54.3368 62.4 -176.2154 131.72 -111.5433 9.8414 147.3618 -95.1842 20.1888 -38.7093 78.7446 -165.8823 -60.2857 62.0015 -178.9919 -176.5082 -54.221 64.7856 66.4404 -171.2724 -52.2659 62.0723 -179.1604 -60.4611 178.4948 -62.7378 55.9614 -64.3294 54.4379 173.1372 -178.5495 -59.6661 62.352 59.7848 178.6681 -59.3137 -57.4403 61.443 -176.5388 -59.5838 62.3103 -178.3874 -171.9175 -50.0234 69.2788 70.3841 -167.7218 -48.4195 59.3506 177.6888 -63.358 -177.8215 -59.4834 59.4699 -60.2155 58.1227 177.0759 -174.2648 -54.7812 66.9496 54.3501 173.8337 -64.4355 -63.868 55.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 1 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. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 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 0 184.94879999999995 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0.78157 0.84078 0.83218 0.85677 0.77253 0.36918 0.37365 0.45736 0.01149 0.00927 0.00783 0.01697 0.01124 1.99705 0.58189 0.20952 0.52999 0.63711 0.30994 0.08491 0.07027 0.09701 0.01296 0.00798 0.01698 0.00562 0.00962 0.49532 0.10499 0.01426 0.00395 0.00534 1.99624 0.66353 0.63586 0.71874 0.75643 0.59547 0.19265 0.30721 0.34494 0.00510 0.01012 0.00723 0.00515 0.01247 0.52012 0.25301 0.00181 0.00566 0.00373 0.52135 0.25484 0.00362 0.00350 0.00398 0.52197 0.25895 0.00313 0.00262 0.00538 1.99752 0.63919 0.66641 0.67807 0.72359 0.57851 0.24642 0.24444 0.28810 0.00846 0.00710 0.00616 0.00872 0.00943 1.99657 0.64792 0.70255 0.68297 0.71179 0.61929 0.32416 0.27407 0.38684 0.00678 0.00678 0.00481 0.00631 0.00736 1.99660 0.64789 0.68844 0.71047 0.69815 0.61779 0.27723 0.34319 0.36312 0.00997 0.00502 0.00286 0.00364 0.01045 1.99655 0.64899 0.70332 0.70031 0.70220 0.60872 0.32191 0.29963 0.33630 0.00951 0.00487 0.00378 0.00728 0.00643 0.52543 0.33540 0.00576 0.00214 0.00333 0.52659 0.34670 0.00358 0.00500 0.00283 0.52132 0.31937 0.00250 0.00229 0.00651 0.52468 0.33112 0.00355 0.00548 0.00227 0.52104 0.31941 0.00225 0.00246 0.00660 0.52706 0.35096 0.00357 0.00504 0.00286 0.52509 0.33741 0.00231 0.00248 0.00649 0.52639 0.33817 0.00312 0.00596 0.00236 0.52587 0.33269 0.00611 0.00228 0.00303 1.99753 0.64010 0.66579 0.71210 0.68906 0.57802 0.25930 0.29014 0.23336 0.00994 0.00724 0.00768 0.00716 0.00799 1.99653 0.64883 0.68748 0.69662 0.72199 0.60702 0.27671 0.32903 0.35295 0.00720 0.00228 0.00826 0.00572 0.00820 1.99664 0.64750 0.68817 0.68971 0.71737 0.62685 0.28507 0.35034 0.35749 0.00927 0.00238 0.00582 0.00688 0.00743 1.99656 0.64878 0.70504 0.71220 0.68377 0.61194 0.33567 0.37167 0.26515 0.00730 0.00486 0.00842 0.00446 0.00702 0.52636 0.33878 0.00534 0.00347 0.00251 0.52568 0.33146 0.00218 0.00295 0.00661 0.52458 0.33461 0.00213 0.00508 0.00411 0.52577 0.34133 0.00581 0.00307 0.00246 0.51880 0.31287 0.00220 0.00572 0.00349 0.52379 0.32141 0.00215 0.00253 0.00669 0.52332 0.32516 0.00230 0.00576 0.00320 0.52712 0.35098 0.00576 0.00320 0.00249 0.52621 0.34580 0.00480 0.00363 0.00282 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 C H C N N N B H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H 0.031740 0.239235 0.150905 -0.221427 0.023128 -0.337751 0.429143 0.376146 -0.251140 0.215658 0.212706 0.207947 -0.102132 -0.378203 -0.374820 -0.349806 0.127940 0.115295 0.148011 0.132912 0.148228 0.110507 0.126216 0.123989 0.130026 -0.105401 -0.348832 -0.390901 -0.362838 0.123548 0.131116 0.129490 0.121565 0.156926 0.143437 0.140270 0.110440 0.116729 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.455874 -0.453119 -0.451306 -0.434008 -0.404023 -0.053611 -0.032437 0.009842 0.081277 0.103193 1.300239 1.290126 1.352311 1.394650 1.364768 2.101329 1.159730 1.595955 1.058897 1.100051 6.174284568710D+02 13.4727 4.1684 3.5312 14.5382 -32.3261 -73.8722 -80.9943 3.5971 13.4993 -2.4196 30.0714 -11.4747 -18.5967 3.5971 13.4993 -2.4196 -722.4254 65.3374 -343.3221 -306.2193 35.2246 -72.2959 -297.4539 13.1741 -126.5180 -5.8621 -7213.7348 -1790.7337 -2465.1676 727.4592 -1442.1852 536.0478 236.8873 -1503.5000 247.8707 -1656.7080 -1709.8465 -749.7879 65.3063 -549.5212 178.9177 0 -621.7697404 4.426E-9 1.114E-5 22.3573636,-8.5311451,-13.8262185,2.674357,10.0363936,-1.7989106 C01 [X(C11H23B1N3)] -1.6166016 1.8802712 -1.1767947 -0.000008106 -0.000006366 0.000010804 0.000004439 -0.000001932 0.000018258 0.000011940 0.000004259 -0.000002886 -0.000000166 -0.000003466 0.000012888 -0.000026646 0.000006622 -0.000001859 -0.000015232 -0.000011256 0.000005445 -0.000004812 0.000020201 0.000008027 -0.000001594 -0.000005352 -0.000005518 -0.000019570 0.000001879 0.000010995 -0.000014732 -0.000000381 0.000016799 -0.000013326 -0.000001072 0.000021446 -0.000006981 0.000000618 0.000023528 0.000004892 -0.000028218 -0.000007228 0.000020786 0.000018820 -0.000014667 0.000026239 0.000006946 -0.000001449 0.000018002 0.000006229 -0.000006395 0.000009600 -0.000001412 -0.000014547 0.000005340 -0.000000636 -0.000007769 0.000016001 -0.000000939 -0.000009408 0.000014063 -0.000002385 0.000005219 0.000017777 0.000000392 0.000002867 0.000008470 -0.000004708 0.000011230 0.000021646 0.000003515 -0.000011046 0.000018225 0.000003566 -0.000002119 0.000008503 0.000002473 -0.000009252 -0.000018382 -0.000006411 -0.000016806 0.000005565 0.000000998 -0.000001265 0.000012489 -0.000000266 0.000016492 -0.000009262 -0.000003886 0.000005230 -0.000008863 -0.000001516 -0.000016719 0.000001560 0.000000770 -0.000015455 -0.000006772 -0.000001268 -0.000012253 -0.000009351 -0.000004639 0.000004873 -0.000011535 0.000002362 -0.000001936 0.000004927 0.000001492 -0.000010404 -0.000016046 0.000000308 -0.000003368 -0.000018002 0.000003566 0.000006354 -0.000021087 0.000001093 -0.000008107 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,9,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,14.2/rA:38nC3HC3NN2NBHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0319,.8863,.8959;1.1609,.4678,1.3736;3.3611,.5295,.9484;1.952,1.9563,.0616;3.1131,2.3089,-.4096;3.9428,1.4429,.125;4.1471,-.6631,1.6902;4.9243,1.5352,-.1062;.7515,2.6911,-.3346;1.0683,3.5609,-.9053;.1246,2.0433,-.9468;.2186,2.9986,.5641;4.4736,-.3734,3.216;5.2358,.9728,3.2925;3.1239,-.2139,3.9617;5.3013,-1.4385,3.95;6.1763,.9456,2.7292;4.6385,1.8134,2.9243;5.49,1.1888,4.3356;2.5229,-1.1289,3.9208;3.3203,.0024,5.0176;2.5238,.6136,3.5708;5.4381,-1.1398,4.9954;4.806,-2.4141,3.9539;6.2948,-1.5588,3.5105;4.3469,-1.9616,.8088;5.6338,-2.7685,1.0546;3.1194,-2.8007,1.2785;4.2151,-1.716,-.7069;6.5295,-2.166,.8728;5.6935,-3.1665,2.0671;5.6657,-3.6206,.3667;2.164,-2.2941,1.0943;3.098,-3.7381,.7113;3.1757,-3.0558,2.3409;4.2627,-2.6681,-1.2457;3.2668,-1.2393,-.9752;5.029,-1.0886,-1.0886; Gaussian 16 GINC-IRENE3683 ZOUBRITL MeQHBtBu-H+ ES64L-G16RevC.01 11-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 geom=check guess=tcheck 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 0 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,9,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,14.2/rA:38nC3HC3NN2NBHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0319,.8863,.8959;1.1609,.4678,1.3736;3.3611,.5295,.9484;1.952,1.9563,.0616;3.1131,2.3089,-.4096;3.9428,1.4429,.125;4.1471,-.6631,1.6902;4.9243,1.5352,-.1062;.7515,2.6911,-.3346;1.0683,3.5609,-.9053;.1246,2.0433,-.9468;.2186,2.9986,.5641;4.4736,-.3734,3.216;5.2358,.9728,3.2925;3.1239,-.2139,3.9617;5.3013,-1.4385,3.95;6.1763,.9456,2.7292;4.6385,1.8134,2.9243;5.49,1.1888,4.3356;2.5229,-1.1289,3.9208;3.3203,.0024,5.0176;2.5238,.6136,3.5708;5.4381,-1.1398,4.9954;4.806,-2.4141,3.9539;6.2948,-1.5588,3.5105;4.3469,-1.9616,.8088;5.6338,-2.7685,1.0546;3.1194,-2.8007,1.2785;4.2151,-1.716,-.7069;6.5295,-2.166,.8728;5.6935,-3.1665,2.0671;5.6657,-3.6206,.3667;2.164,-2.2941,1.0943;3.098,-3.7381,.7113;3.1757,-3.0558,2.3409;4.2627,-2.6681,-1.2457;3.2668,-1.2393,-.9752;5.029,-1.0886,-1.0886; nprocshared=64 mem=60GB oldchk=MeQHBtBu-H+_rough.chk chk=MeQHBtBu-H+.chk # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 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=2,14=-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=1,96=20/1 99/9=1/99 MeQHBtBu-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBtBu-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 9 6 8 13 26 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.078 1.3773 1.3591 1.3604 1.6094 1.3018 1.4623 1.3131 1.0126 1.5871 1.5821 1.0875 1.0897 1.0891 1.549 1.5502 1.5356 1.0967 1.0949 1.0952 1.0954 1.0956 1.0944 1.0959 1.0941 1.093 1.5387 1.5593 1.5411 1.0947 1.0895 1.0956 1.0969 1.0958 1.0941 1.095 1.0948 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 9 9 6 5 8 8 13 26 26 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.4762 122.0161 106.5072 102.4494 132.9136 124.5897 112.5226 127.6059 119.8698 103.74 114.7784 127.8688 117.347 114.0999 114.4011 131.2578 107.7549 109.0107 108.6615 110.3815 110.4745 110.4857 107.8966 107.5872 116.3457 108.3765 108.2999 108.1064 112.0319 112.4663 109.4279 108.3141 107.1646 107.1866 111.9433 109.1342 112.5429 107.4119 108.509 107.0589 109.5233 112.0961 111.9703 107.2242 107.4598 108.3512 116.5528 100.0453 113.9721 109.1542 108.1948 108.3414 111.6658 112.6973 109.3864 108.0918 107.4476 107.3274 112.7402 108.6466 112.1742 106.9301 108.3976 107.7033 109.9783 112.6113 111.7247 107.1959 107.0943 107.9813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 26 26 26 3 3 3 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 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54.3501 173.8337 -64.4355 -63.868 55.6155 177.3464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00224 0.00255 0.00296 0.00337 0.00391 0.00458 0.00591 0.01598 0.01658 0.01723 0.01811 0.02275 0.02428 0.02442 0.02844 0.03519 0.04477 0.04741 0.05095 0.05160 0.05208 0.05278 0.05327 0.05405 0.05536 0.05584 0.05604 0.05635 0.05653 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A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.03457 2.59743 2.56596 2.56749 3.03813 2.45251 2.76373 2.47526 1.91186 2.99474 2.98510 2.05334 2.05737 2.05609 2.92483 2.92719 2.89980 2.07078 2.06707 2.06777 2.06817 2.06846 2.06572 2.06917 2.06522 2.06327 2.90560 2.94469 2.90991 2.06701 2.05635 2.06858 2.07087 2.06910 2.06525 2.06749 2.06694 2.06983 2.29602 2.12859 1.85857 1.78931 2.31859 2.17448 1.96190 2.22500 2.09626 1.81472 2.00025 2.23256 2.05029 1.99168 1.99652 2.29085 1.88084 1.90202 1.89580 1.92639 1.92819 1.92949 1.88363 1.87827 2.03093 1.89106 1.89020 1.88589 1.95560 1.96281 1.90865 1.89161 1.86991 1.87109 1.95361 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2.92480 2.92722 2.89979 2.07078 2.06707 2.06777 2.06817 2.06846 2.06571 2.06917 2.06521 2.06327 2.90560 2.94467 2.90992 2.06701 2.05635 2.06857 2.07088 2.06909 2.06524 2.06749 2.06694 2.06983 2.29599 2.12861 1.85857 1.78930 2.31868 2.17441 1.96191 2.22498 2.09626 1.81471 2.00026 2.23258 2.05026 1.99172 1.99651 2.29082 1.88087 1.90202 1.89577 1.92642 1.92818 1.92948 1.88374 1.87815 2.03096 1.89106 1.89020 1.88587 1.95556 1.96282 1.90866 1.89161 1.86992 1.87109 1.95363 1.90287 1.96496 1.87493 1.89457 1.86889 1.91007 1.95647 1.95462 1.87198 1.87608 1.89109 2.03397 1.74776 1.98932 1.90464 1.88790 1.89039 1.94945 1.96717 1.90790 1.88665 1.87506 1.87390 1.96767 1.89430 1.95745 1.86695 1.89235 1.88110 1.91815 1.96606 1.95032 1.87079 1.86845 1.88577 3.13769 0.03908 0.00095 -3.09765 3.13981 -0.01097 -0.00606 3.12634 0.00442 3.13120 3.10773 -0.04867 -1.43405 1.62110 1.75853 -1.46951 0.00844 -3.12472 3.00880 -1.18367 0.91950 -0.14261 1.94810 -2.23192 -0.00800 -3.13642 -0.94709 1.09032 -3.07499 2.29929 -1.94650 0.17139 2.57395 -1.65888 0.35515 -0.67265 1.37771 -2.89145 -1.05052 1.08545 -3.12113 -3.07952 -0.94355 1.13306 1.16209 -2.98512 -0.90852 1.07851 -3.13281 -1.06147 3.11113 -1.10020 0.97114 -1.12770 0.94416 3.01550 -3.11619 -1.04152 1.08839 1.04251 3.11717 -1.03610 -1.00240 1.07226 -3.08101 -1.03268 1.09543 -3.10538 -2.99487 -0.86676 1.21561 1.23523 -2.91985 -0.83747 1.04223 3.10716 -1.09975 -3.09684 -1.03191 1.04437 -1.04533 1.01960 3.09588 -3.04108 -0.95638 1.17043 0.94965 3.03436 -1.12202 -1.11255 0.97215 3.09896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001529 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.876460e-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 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 9 6 8 13 26 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0766 1.3745 1.3578 1.3587 1.6077 1.2978 1.4625 1.3099 1.0117 1.5847 1.5796 1.0866 1.0887 1.088 1.5478 1.549 1.5345 1.0958 1.0938 1.0942 1.0944 1.0946 1.0931 1.095 1.0929 1.0918 1.5376 1.5583 1.5399 1.0938 1.0882 1.0946 1.0959 1.0949 1.0929 1.0941 1.0938 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 9 9 6 5 8 8 13 26 26 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.5521 121.9593 106.488 102.5198 132.8455 124.5886 112.4084 127.483 120.1066 103.9759 114.6057 127.9165 117.4727 114.115 114.3921 131.2559 107.7644 108.9776 108.6213 110.3742 110.4769 110.5516 107.9243 107.6172 116.364 108.3497 108.3003 108.0534 112.0478 112.4607 109.3578 108.3814 107.1377 107.2057 111.9339 109.0269 112.5841 107.4259 108.5501 107.0797 109.4393 112.0967 111.9919 107.2571 107.4913 108.3513 116.5406 100.1363 113.9803 109.1261 108.1679 108.3129 111.6942 112.7107 109.3135 108.0977 107.4332 107.3671 112.7395 108.5341 112.1535 106.9693 108.4248 107.7774 109.9025 112.648 111.7424 107.1877 107.0553 108.0469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 26 26 26 3 3 3 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 6 7 6 7 5 9 5 9 5 8 5 8 13 26 13 26 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 179.7709 2.2378 0.0516 -177.4815 179.9011 -0.622 -0.3465 179.1304 0.2574 179.4077 178.0605 -2.7892 -82.17 92.8767 100.7556 -84.1977 0.4851 -179.0352 172.4409 -67.7727 52.7321 -8.1181 111.6684 -127.8268 -0.4621 -179.7066 -54.2756 62.4597 -176.1891 131.7286 -111.536 9.8151 147.4884 -95.0376 20.3581 -38.529 78.945 -165.6592 -60.1922 62.191 -178.829 -176.4507 -54.0675 64.9126 66.5749 -171.0419 -52.0619 61.8047 -179.4861 -60.8063 178.2617 -63.029 55.6508 -64.6051 54.1042 172.784 -178.5426 -59.6731 62.3614 59.7422 178.6117 -59.3538 -57.4228 61.4467 -176.5188 -59.1784 62.7542 -177.9345 -171.6005 -49.6678 69.6434 70.7658 -167.3016 -47.9904 59.7241 178.0366 -63.0041 -177.4263 -59.1137 59.8455 -59.884 58.4286 177.3878 -174.2609 -54.8156 67.0406 54.3877 173.833 -64.3108 -63.7666 55.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 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 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 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 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 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 1 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. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 38 38 38 1.00e+00 60 F 0.000000 1.078025 0.000000 1.377288 2.241827 0.000000 1.359063 2.136039 2.192642 0.000000 2.212911 3.221923 2.252144 1.301756 0.000000 2.134343 3.201393 1.360390 2.056873 1.313080 0.000000 2.739639 3.208857 1.609395 3.785691 3.782990 2.631852 0.000000 3.129081 4.182435 2.137113 3.006662 1.992778 1.012607 2.943384 0.000000 2.531975 2.833510 3.623425 1.462310 2.393531 3.457427 5.184667 4.336000 0.000000 3.365459 3.843120 4.228835 2.071456 2.448342 3.716203 5.835906 4.428405 1.087512 0.000000 2.893430 2.990062 4.044602 2.089039 3.048015 4.010987 5.518947 4.899198 1.089749 1.787655 0.000000 2.803539 2.819234 4.014926 2.084115 3.130760 4.059838 5.487169 4.973354 1.089055 1.788094 1.790053 0.000000 3.596091 3.882800 2.682315 4.662175 4.710751 3.624246 1.587057 3.857902 5.987700 6.637809 6.487184 6.042197 0.000000 4.002030 4.532349 3.034064 4.710496 4.471743 3.453346 2.535533 3.458959 6.018102 6.456604 6.726236 6.059719 1.548969 0.000000 3.435443 3.319078 3.112668 4.614465 5.047080 4.258595 2.531522 4.780039 5.703133 6.493272 6.179344 5.504969 1.550191 2.513244 0.000000 5.041946 5.235901 4.080002 6.153141 6.151202 4.977777 2.653314 5.043578 7.490814 8.153913 7.930929 7.548899 1.535638 2.500248 2.498185 0.000000 4.532197 5.217350 3.357019 5.097256 4.592814 3.466636 2.790207 3.155086 6.470136 6.792730 7.165302 6.663093 2.208255 1.096655 3.490138 2.817839 0.000000 3.430474 4.038413 2.680309 3.928401 3.699644 2.908123 2.810230 3.056665 5.147784 5.519598 5.950944 5.148840 2.212330 1.094931 2.734937 3.473633 1.776555 0.000000 4.886890 5.294754 4.054600 5.601167 5.424150 4.493041 3.497328 4.491087 6.820656 7.255716 7.577721 6.729575 2.174214 1.095171 2.775931 2.662203 1.763786 1.762648 0.000000 3.667730 3.300397 3.505361 4.973618 5.560476 4.799762 2.798293 5.392632 5.986550 6.884872 6.285556 5.797718 2.207319 3.488779 1.095445 2.795693 4.367005 3.758341 3.787754 0.000000 4.407963 4.261270 4.103364 5.500138 5.900653 5.138072 3.492569 5.583520 6.517256 7.267465 7.067714 6.199373 2.171797 2.754426 1.095559 2.672091 3.779330 3.065783 2.565171 1.765927 0.000000 2.733420 2.589679 2.754062 3.800492 4.366322 3.817631 2.793138 4.486849 4.765439 5.553446 5.311235 4.476901 2.213932 2.749768 1.094363 3.474077 3.762874 2.515730 3.116689 1.777292 1.761054 0.000000 5.702098 5.830666 4.845480 6.788290 6.820121 5.712042 3.580327 5.783312 8.065361 8.718435 8.583477 8.000418 2.164245 2.721104 2.698428 1.095885 3.167045 3.694649 2.420897 3.106937 2.406222 3.687416 0.000000 5.285820 5.315091 4.448048 6.511131 6.649279 5.502896 2.936770 5.665283 7.803444 8.560562 8.111770 7.863356 2.195289 3.477586 2.769571 1.094114 3.829564 4.354271 3.687099 2.620163 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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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|5 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|6 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 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|28 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|29 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88459 0.24733 0.19679 0.19791 0.75745 0.54054 0.47100 0.47905 0.47884 0.21379 0.18824 0.26069 0.30289 -0.00172 0.04688 0.05638 0.01148 0.01302 0.01357 0.02041 0.01347 0.26624 0.46811 -0.02014 -0.07062 0.01174 0.00655 0.00789 1.10456 0.88444 0.23071 0.20960 0.18659 0.76872 0.52639 0.49414 0.45385 0.50146 0.17718 0.18772 0.25490 0.28403 -0.08854 0.06567 0.11359 0.01401 0.01482 0.01233 0.01369 0.01855 1.09541 0.89593 0.25215 0.26770 0.26705 0.87422 0.58590 0.61328 0.61222 0.61094 0.26953 0.38175 0.41921 -0.33164 -0.04870 -0.08267 -0.08129 0.01006 0.01228 0.00583 0.01421 0.01351 1.09592 0.89536 0.21025 0.26832 0.25669 0.93582 0.50664 0.60710 0.58472 0.82632 0.10936 0.30704 0.33974 -0.30905 0.04206 0.06948 0.05533 0.00812 0.01643 0.00852 0.01074 0.01720 1.09533 0.89586 0.26395 0.26156 0.27166 0.86419 0.60776 0.60270 0.62202 0.62536 0.33215 0.34120 0.41867 -0.27163 0.15931 0.02560 -0.03400 0.00910 0.00801 0.00638 0.01295 0.01023 1.13306 0.85330 0.06285 0.17003 0.20973 0.67539 0.15822 0.36744 0.42659 0.36310 0.00907 -0.00286 0.01515 0.00221 0.02326 0.13653 0.02772 0.02874 0.01650 0.03649 0.01184 0.01937 0.26197 0.37765 -0.12618 -0.04185 0.02215 0.00665 0.00893 1.10436 0.88488 0.18832 0.21865 0.23169 0.74299 0.46898 0.52584 0.55103 0.51035 0.17581 0.28993 0.32896 0.09380 -0.01176 0.01383 0.00522 0.00734 0.01377 0.00954 0.00730 0.01721 0.26807 0.46506 0.00802 0.00134 0.00380 0.01100 0.00747 0.26873 0.46681 0.00569 -0.00769 0.00710 0.00698 0.00811 0.26891 0.46855 0.01583 -0.00337 0.00628 0.00554 0.01045 1.10439 0.88510 0.19949 0.20403 0.22112 0.71955 0.49629 0.49869 0.53022 0.52353 0.27882 0.31392 0.31251 -0.37045 -0.02754 -0.13667 0.15950 0.01437 0.01220 0.01115 0.01487 0.01589 1.10431 0.88492 0.21509 0.20722 0.21904 0.73228 0.50774 0.49677 0.51472 0.51328 0.31578 0.25890 0.38517 0.23557 0.02228 -0.00685 0.01775 0.00944 0.00945 0.00724 0.00931 0.01056 1.10431 0.88490 0.20946 0.21821 0.21375 0.73238 0.50116 0.51278 0.50650 0.51176 0.26151 0.34291 0.35387 0.20918 0.00272 -0.00494 0.02122 0.01427 0.00735 0.00397 0.00540 0.01486 1.10428 0.88493 0.21524 0.21418 0.21467 0.73245 0.50874 0.50717 0.50876 0.48968 0.30460 0.28163 0.33629 0.09945 -0.01550 -0.04706 0.01599 0.01363 0.00696 0.00569 0.01058 0.00923 0.27106 0.48328 0.03096 -0.00610 0.01068 0.00449 0.00677 0.27255 0.48072 0.04307 -0.02736 0.00709 0.00937 0.00586 0.27014 0.47180 0.03476 -0.00117 0.00520 0.00467 0.01225 0.27153 0.47657 0.03500 -0.00005 0.00696 0.01035 0.00478 0.27000 0.47147 0.03678 -0.00545 0.00459 0.00515 0.01234 0.27302 0.48059 0.06092 0.00644 0.00700 0.00964 0.00589 0.27162 0.47563 0.04868 -0.00885 0.00485 0.00508 0.01201 0.27260 0.47961 0.04795 -0.00190 0.00627 0.01136 0.00490 0.27259 0.47675 0.04499 0.00291 0.01140 0.00477 0.00608 1.10439 0.88509 0.19923 0.21766 0.20761 0.72094 0.49479 0.52256 0.50667 0.52005 0.29333 0.32478 0.29204 -0.35142 -0.10582 0.07365 0.06574 0.01691 0.01261 0.01327 0.01249 0.01330 1.10428 0.88494 0.20883 0.21258 0.22260 0.73188 0.50026 0.50508 0.52072 0.49187 0.25162 0.32144 0.34330 0.12015 -0.02776 0.03005 -0.03076 0.00997 0.00365 0.01160 0.00866 0.01177 1.10432 0.88488 0.20923 0.21029 0.22048 0.73279 0.50028 0.50131 0.51975 0.52180 0.27308 0.34786 0.35232 0.11390 -0.01001 0.05006 0.01772 0.01301 0.00375 0.00813 0.01014 0.01047 1.10430 0.88492 0.21635 0.21942 0.20691 0.73331 0.50854 0.51449 0.49826 0.49485 0.33709 0.37281 0.23675 0.15716 -0.00277 0.01740 0.00080 0.01060 0.00746 0.01257 0.00614 0.00957 0.27180 0.48322 0.03806 -0.01492 0.01000 0.00683 0.00513 0.27342 0.47453 0.05347 0.02009 0.00465 0.00606 0.01262 0.27135 0.47637 0.05194 0.00360 0.00445 0.00958 0.00807 0.27128 0.48212 0.04319 -0.01116 0.01075 0.00630 0.00511 0.26864 0.47016 0.02708 -0.01856 0.00450 0.01082 0.00690 0.27184 0.47066 0.03405 -0.02478 0.00458 0.00515 0.01266 0.27114 0.47234 0.03849 -0.00745 0.00488 0.01088 0.00624 0.27263 0.48519 0.03875 -0.00703 0.01076 0.00649 0.00516 0.27189 0.48358 0.04180 0.00244 0.00909 0.00723 0.00556 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 C H C N N N B H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.496971 0.330240 -0.428382 0.343129 0.137869 -0.128343 0.256243 0.490696 -0.378030 0.235243 0.244251 0.227809 0.019014 -0.669974 -0.627531 -0.401600 0.198849 0.208707 0.202353 0.194869 0.205114 0.156506 0.190990 0.179208 0.180528 -0.039858 -0.436750 -0.595548 -0.546957 0.199877 0.155165 0.174628 0.192409 0.230465 0.225834 0.203480 0.188046 0.178420 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 53 54 55 56 57 58 59 60 61 62 O O O O O V V V V V -0.460449 -0.457546 -0.455587 -0.438802 -0.409168 -0.059673 -0.040581 -0.006521 -0.003890 0.008176 1.306506 1.296874 1.377443 1.404922 1.380476 2.054411 1.080699 0.216982 1.148428 0.254550 6.190289266395D+02 13.4767 4.0396 3.6154 14.5262 -33.2468 -75.0390 -81.8718 2.9594 13.9015 -2.3166 30.1391 -11.6531 -18.4859 2.9594 13.9015 -2.3166 -733.5653 65.6417 -347.5648 -310.9433 32.8673 -72.1398 -300.7002 13.2373 -127.2087 -5.7891 -7317.5757 -1817.5086 -2502.8318 723.0320 -1455.3817 538.4162 240.2525 -1520.7013 249.5671 -1682.3069 -1730.8028 -759.3513 65.0556 -553.6240 179.4678 0 -621.8987109 4.384E-9 1.057E-5 22.4076457,-8.6638111,-13.7438346,2.2002347,10.335418,-1.7223016 C01 [X(C11H23B1N3)] -1.6151622 1.8303994 -1.1437596 -0.000009851 0.000018702 0.000004356 0.000003932 -0.000000590 0.000020249 0.000004793 -0.000010053 -0.000007999 -0.000016822 -0.000018969 0.000030222 -0.000001233 0.000013419 -0.000020932 -0.000016882 -0.000003857 0.000012005 -0.000013823 -0.000009279 0.000001033 -0.000010200 0.000006092 -0.000004890 -0.000008061 0.000001486 0.000012117 -0.000013276 0.000003025 0.000020081 -0.000013877 0.000000009 0.000020218 -0.000007012 -0.000001556 0.000023851 0.000030802 0.000003317 -0.000011903 0.000008719 -0.000006297 -0.000006044 0.000011515 0.000000782 0.000000091 0.000008189 0.000005067 -0.000006240 -0.000000963 -0.000003958 -0.000012623 0.000008031 0.000001842 0.000000568 0.000015730 0.000001930 -0.000008021 0.000015922 -0.000001228 0.000006494 0.000021989 -0.000003027 0.000004902 0.000015188 0.000001144 0.000008138 0.000020281 0.000001211 -0.000009952 0.000013013 0.000000948 -0.000007174 0.000011654 -0.000002833 -0.000017890 -0.000000786 -0.000000610 -0.000002603 -0.000007586 0.000000010 -0.000016168 0.000001832 0.000001817 0.000005626 -0.000016038 0.000004630 -0.000004739 -0.000003968 0.000000930 -0.000018081 0.000002366 0.000000414 -0.000010115 -0.000007693 0.000000513 -0.000010620 -0.000002413 0.000001501 0.000007641 -0.000003821 -0.000001448 0.000001137 0.000004229 -0.000001690 0.000004138 -0.000018243 0.000000738 -0.000004650 -0.000013106 0.000000543 0.000003974 -0.000012528 -0.000004674 -0.000006197 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,9,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,14.2/rA:38nC3HC3NN2NBHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0353,.8853,.8978;1.1653,.4691,1.3764;3.3618,.5287,.9479;1.9546,1.9533,.0632;3.1127,2.3017,-.4079;3.9429,1.4392,.1237;4.1464,-.6624,1.6897;4.9231,1.53,-.1098;.7519,2.6863,-.3305;1.0659,3.559,-.8967;.1286,2.0395,-.9457;.2187,2.9877,.5688;4.4733,-.3723,3.213;5.2348,.9731,3.2888;3.1256,-.2126,3.9596;5.3005,-1.4361,3.947;6.1736,.9469,2.7243;4.6364,1.8131,2.9243;5.4911,1.1866,4.331;2.5234,-1.1254,3.9159;3.3251,-.0018,5.015;2.5277,.6173,3.5739;5.4368,-1.1354,4.991;4.8055,-2.4104,3.9522;6.2929,-1.557,3.5082;4.3454,-1.9595,.8104;5.6297,-2.7676,1.0589;3.1168,-2.7975,1.2756;4.2181,-1.7142,-.7045;6.5262,-2.1654,.8859;5.6833,-3.1714,2.068;5.6645,-3.6142,.3659;2.163,-2.2934,1.0833;3.1018,-3.7358,.7116;3.1672,-3.0477,2.3383;4.2652,-2.6664,-1.2412;3.2722,-1.2367,-.9758;5.0344,-1.0905,-1.0845; Gaussian 16 GINC-IRENE3683 ZOUBRITL MeQHBtBu-H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:14,15,16,27,28,29,9,1,3,13,26,7,6,5,4/E:(1,2,3,4,5,6)(10,11)/CRV:8.3,9.3,14.2/rA:38nC3HC3NN2NBHCHHHCCCCHHHHHHHHHCCCCHHHHHHHHH/rB:s1;s1;s1;s4;s3s5;s3;s6;s4;s9;s9;s9;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s7;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:2.0353,.8853,.8978;1.1653,.4691,1.3764;3.3618,.5287,.9479;1.9546,1.9533,.0632;3.1127,2.3017,-.4079;3.9429,1.4392,.1237;4.1464,-.6624,1.6897;4.9231,1.53,-.1098;.7519,2.6863,-.3305;1.0659,3.559,-.8967;.1286,2.0395,-.9457;.2187,2.9877,.5688;4.4733,-.3723,3.213;5.2348,.9731,3.2888;3.1256,-.2126,3.9596;5.3005,-1.4361,3.947;6.1736,.9469,2.7243;4.6364,1.8131,2.9243;5.4911,1.1866,4.331;2.5234,-1.1254,3.9159;3.3251,-.0018,5.015;2.5277,.6173,3.5739;5.4368,-1.1354,4.991;4.8055,-2.4104,3.9522;6.2929,-1.557,3.5082;4.3454,-1.9595,.8104;5.6297,-2.7676,1.0589;3.1168,-2.7975,1.2756;4.2181,-1.7142,-.7045;6.5262,-2.1654,.8859;5.6833,-3.1714,2.068;5.6645,-3.6142,.3659;2.163,-2.2934,1.0833;3.1018,-3.7358,.7116;3.1672,-3.0477,2.3383;4.2652,-2.6664,-1.2412;3.2722,-1.2367,-.9758;5.0344,-1.0905,-1.0845; MeQHBtBu-H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 3 3 4 4 5 6 7 7 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 26 26 26 27 27 27 28 28 28 29 29 29 2 3 4 6 7 5 9 6 8 13 26 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 30 31 32 33 34 35 36 37 38 1.0766 1.3745 1.3578 1.3587 1.6077 1.2978 1.4625 1.3099 1.0117 1.5847 1.5796 1.0866 1.0887 1.088 1.5478 1.549 1.5345 1.0958 1.0938 1.0942 1.0944 1.0946 1.0931 1.095 1.0929 1.0918 1.5376 1.5583 1.5399 1.0938 1.0882 1.0946 1.0959 1.0949 1.0929 1.0941 1.0938 1.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 5 3 3 13 4 4 4 10 10 11 7 7 7 14 14 15 13 13 13 17 17 18 13 13 13 20 20 21 13 13 13 23 23 24 7 7 7 27 27 28 26 26 26 30 30 31 26 26 26 33 33 34 26 26 26 36 36 37 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 3 4 4 6 7 7 5 9 9 6 5 8 8 13 26 26 10 11 12 11 12 12 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 131.5521 121.9593 106.488 102.5198 132.8455 124.5886 112.4084 127.483 120.1066 103.9759 114.6057 127.9165 117.4727 114.115 114.3921 131.2559 107.7644 108.9776 108.6213 110.3742 110.4769 110.5516 107.9243 107.6172 116.364 108.3497 108.3003 108.0534 112.0478 112.4607 109.3578 108.3814 107.1377 107.2057 111.9339 109.0269 112.5841 107.4259 108.5501 107.0797 109.4393 112.0967 111.9919 107.2571 107.4913 108.3513 116.5406 100.1363 113.9803 109.1261 108.1679 108.3129 111.6942 112.7107 109.3135 108.0977 107.4332 107.3671 112.7395 108.5341 112.1535 106.9693 108.4248 107.7774 109.9025 112.648 111.7424 107.1877 107.0553 108.0469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2 2 4 4 2 2 3 3 1 1 7 7 1 1 6 6 1 9 1 1 1 5 5 5 4 4 3 3 3 26 26 26 3 3 3 13 13 13 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 7 7 7 28 28 28 29 29 29 7 7 7 27 27 27 29 29 29 7 7 7 27 27 27 28 28 28 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 5 5 9 9 9 9 9 9 6 6 13 13 13 13 13 13 26 26 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 6 7 6 7 5 9 5 9 5 8 5 8 13 26 13 26 6 6 10 11 12 10 11 12 3 8 14 15 16 14 15 16 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 179.7709 2.2378 0.0516 -177.4815 179.9011 -0.622 -0.3465 179.1304 0.2574 179.4077 178.0605 -2.7892 -82.17 92.8767 100.7556 -84.1977 0.4851 -179.0352 172.4409 -67.7727 52.7321 -8.1181 111.6684 -127.8268 -0.4621 -179.7066 -54.2756 62.4597 -176.1891 131.7286 -111.536 9.8151 147.4884 -95.0376 20.3581 -38.529 78.945 -165.6592 -60.1922 62.191 -178.829 -176.4507 -54.0675 64.9126 66.5749 -171.0419 -52.0619 61.8047 -179.4861 -60.8063 178.2617 -63.029 55.6508 -64.6051 54.1042 172.784 -178.5426 -59.6731 62.3614 59.7422 178.6117 -59.3538 -57.4228 61.4467 -176.5188 -59.1784 62.7542 -177.9345 -171.6005 -49.6678 69.6434 70.7658 -167.3016 -47.9904 59.7241 178.0366 -63.0041 -177.4263 -59.1137 59.8455 -59.884 58.4286 177.3878 -174.2609 -54.8156 67.0406 54.3877 173.833 -64.3108 -63.7666 55.6787 177.5349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00201 0.00211 0.00282 0.00411 0.00503 0.00541 0.00551 0.01003 0.01161 0.01285 0.01453 0.01901 0.02319 0.02444 0.03437 0.04016 0.04172 0.04419 0.04479 0.04519 0.04576 0.04579 0.04638 0.04675 0.04702 0.04753 0.04809 0.04870 0.05192 0.05232 0.05433 0.05661 0.05733 0.05941 0.06061 0.06099 0.10174 0.10871 0.11226 0.11480 0.11738 0.11861 0.11873 0.12242 0.12371 0.12626 0.12963 0.13258 0.13645 0.14130 0.14164 0.14428 0.14547 0.14688 0.14725 0.15527 0.15740 0.15877 0.16021 0.17067 0.17195 0.17515 0.18417 0.18533 0.18971 0.20291 0.21088 0.24790 0.26530 0.27237 0.27647 0.27814 0.28049 0.29521 0.30381 0.32085 0.33337 0.33414 0.33425 0.33434 0.33577 0.33589 0.33611 0.33729 0.33763 0.33804 0.33945 0.34149 0.34233 0.34280 0.34325 0.34434 0.34463 0.34706 0.35097 0.35251 0.35697 0.36042 0.38072 0.39808 0.42834 0.44998 0.47266 0.49254 0.50892 0.52013 0.60892 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00062847 0.00000069 0.00000066 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 A67 A68 A69 A70 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 2.03457 2.59743 2.56596 2.56749 3.03813 2.45251 2.76373 2.47526 1.91186 2.99474 2.98510 2.05334 2.05737 2.05609 2.92483 2.92719 2.89980 2.07078 2.06707 2.06777 2.06817 2.06846 2.06572 2.06917 2.06522 2.06327 2.90560 2.94469 2.90991 2.06701 2.05635 2.06858 2.07087 2.06910 2.06525 2.06749 2.06694 2.06983 2.29602 2.12859 1.85857 1.78931 2.31859 2.17448 1.96190 2.22500 2.09626 1.81472 2.00025 2.23256 2.05029 1.99168 1.99652 2.29085 1.88084 1.90202 1.89580 1.92639 1.92819 1.92949 1.88363 1.87827 2.03093 1.89106 1.89020 1.88589 1.95560 1.96281 1.90865 1.89161 1.86991 1.87109 1.95361 1.90288 1.96496 1.87494 1.89456 1.86889 1.91008 1.95646 1.95463 1.87199 1.87608 1.89109 2.03402 1.74771 1.98933 1.90461 1.88789 1.89042 1.94943 1.96717 1.90788 1.88666 1.87506 1.87391 1.96767 1.89428 1.95745 1.86697 1.89237 1.88107 1.91816 1.96608 1.95027 1.87078 1.86847 1.88577 3.13759 0.03906 0.00090 -3.09764 3.13987 -0.01086 -0.00605 3.12642 0.00449 3.13125 3.10774 -0.04868 -1.43414 1.62100 1.75852 -1.46953 0.00847 -3.12475 3.00966 -1.18286 0.92035 -0.14169 1.94898 -2.23100 -0.00807 -3.13647 -0.94729 1.09013 -3.07508 2.29910 -1.94667 0.17131 2.57416 -1.65872 0.35532 -0.67246 1.37785 -2.89130 -1.05055 1.08544 -3.12115 -3.07965 -0.94366 1.13294 1.16195 -2.98525 -0.90865 1.07869 -3.13262 -1.06127 3.11125 -1.10006 0.97129 -1.12757 0.94430 3.01565 -3.11616 -1.04149 1.08841 1.04270 3.11736 -1.03592 -1.00222 1.07245 -3.08083 -1.03286 1.09527 -3.10554 -2.99499 -0.86687 1.21551 1.23510 -2.91996 -0.83759 1.04238 3.10733 -1.09963 -3.09667 -1.03173 1.04450 -1.04517 1.01977 3.09600 -3.04143 -0.95671 1.17008 0.94924 3.03396 -1.12243 -1.11294 0.97178 3.09857 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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5.759593 6.115710 5.820952 6.523482 4.393090 4.839934 5.464208 5.050409 4.467143 4.965842 5.892467 5.595559 6.427388 5.558846 6.089029 5.211812 4.784784 2.195547 2.785943 3.487285 1.095306 2.695080 3.832697 2.978269 3.793637 3.736126 4.362638 1.760572 1.771533 0.000000 0.8367865 0.4275474 0.3533500 1 -621.898710908 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 6.66D+01 1.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 6.49D+00 3.99D-01. 114 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.11D-01 3.75D-02. 114 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 8.56D-04 2.95D-03. 114 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 6.01D-06 2.24D-04. 114 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.51D-08 2.09D-05. 110 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.13D-10 9.67D-07. 28 vectors produced by pass 7 Test12= 2.47D-14 1.00D-09 XBig12= 1.08D-12 7.29D-08. 3 vectors produced by pass 8 Test12= 2.47D-14 1.00D-09 XBig12= 4.84D-15 5.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 825 with 117 vectors. Isotropic polarizability for W= 0.000000 176.67 Bohr**3. 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0.60710 0.58472 0.82632 0.10936 0.30704 0.33974 -0.30905 0.04206 0.06948 0.05533 0.00812 0.01643 0.00852 0.01074 0.01720 1.09533 0.89586 0.26395 0.26156 0.27166 0.86419 0.60776 0.60270 0.62202 0.62536 0.33215 0.34120 0.41867 -0.27163 0.15931 0.02560 -0.03400 0.00910 0.00801 0.00638 0.01295 0.01023 1.13306 0.85330 0.06285 0.17003 0.20973 0.67539 0.15822 0.36744 0.42659 0.36310 0.00907 -0.00286 0.01515 0.00221 0.02326 0.13653 0.02772 0.02874 0.01650 0.03649 0.01184 0.01937 0.26197 0.37765 -0.12618 -0.04185 0.02215 0.00665 0.00893 1.10436 0.88488 0.18832 0.21865 0.23169 0.74299 0.46898 0.52584 0.55103 0.51035 0.17581 0.28993 0.32896 0.09380 -0.01176 0.01383 0.00522 0.00734 0.01377 0.00954 0.00730 0.01721 0.26807 0.46506 0.00802 0.00134 0.00380 0.01100 0.00747 0.26873 0.46681 0.00569 -0.00769 0.00710 0.00698 0.00811 0.26891 0.46855 0.01583 -0.00337 0.00628 0.00554 0.01045 1.10439 0.88510 0.19949 0.20403 0.22112 0.71955 0.49629 0.49869 0.53022 0.52353 0.27882 0.31392 0.31251 -0.37045 -0.02754 -0.13667 0.15950 0.01437 0.01220 0.01115 0.01487 0.01589 1.10431 0.88492 0.21509 0.20722 0.21904 0.73228 0.50774 0.49677 0.51472 0.51328 0.31578 0.25890 0.38517 0.23557 0.02228 -0.00685 0.01775 0.00944 0.00945 0.00724 0.00931 0.01056 1.10431 0.88490 0.20946 0.21821 0.21375 0.73238 0.50116 0.51278 0.50650 0.51176 0.26151 0.34291 0.35387 0.20918 0.00272 -0.00494 0.02122 0.01427 0.00735 0.00397 0.00540 0.01486 1.10428 0.88493 0.21524 0.21418 0.21467 0.73245 0.50874 0.50717 0.50876 0.48968 0.30460 0.28163 0.33629 0.09945 -0.01550 -0.04706 0.01599 0.01363 0.00696 0.00569 0.01058 0.00923 0.27106 0.48328 0.03096 -0.00610 0.01068 0.00449 0.00677 0.27255 0.48072 0.04307 -0.02736 0.00709 0.00937 0.00586 0.27014 0.47180 0.03476 -0.00117 0.00520 0.00467 0.01225 0.27153 0.47657 0.03500 -0.00005 0.00696 0.01035 0.00478 0.27000 0.47147 0.03678 -0.00545 0.00459 0.00515 0.01234 0.27302 0.48059 0.06092 0.00644 0.00700 0.00964 0.00589 0.27162 0.47563 0.04868 -0.00885 0.00485 0.00508 0.01201 0.27260 0.47961 0.04795 -0.00190 0.00627 0.01136 0.00490 0.27259 0.47675 0.04499 0.00291 0.01140 0.00477 0.00608 1.10439 0.88509 0.19923 0.21766 0.20761 0.72094 0.49479 0.52256 0.50667 0.52005 0.29333 0.32478 0.29204 -0.35142 -0.10582 0.07365 0.06574 0.01691 0.01261 0.01327 0.01249 0.01330 1.10428 0.88494 0.20883 0.21258 0.22260 0.73188 0.50026 0.50508 0.52072 0.49187 0.25162 0.32144 0.34330 0.12015 -0.02776 0.03005 -0.03076 0.00997 0.00365 0.01160 0.00866 0.01177 1.10432 0.88488 0.20923 0.21029 0.22048 0.73279 0.50028 0.50131 0.51975 0.52180 0.27308 0.34786 0.35232 0.11390 -0.01001 0.05006 0.01772 0.01301 0.00375 0.00813 0.01014 0.01047 1.10430 0.88492 0.21635 0.21942 0.20691 0.73331 0.50854 0.51449 0.49826 0.49485 0.33709 0.37281 0.23675 0.15716 -0.00277 0.01740 0.00080 0.01060 0.00746 0.01257 0.00614 0.00957 0.27180 0.48322 0.03806 -0.01492 0.01000 0.00683 0.00513 0.27342 0.47453 0.05347 0.02009 0.00465 0.00606 0.01262 0.27135 0.47637 0.05194 0.00360 0.00445 0.00958 0.00807 0.27128 0.48212 0.04319 -0.01116 0.01075 0.00630 0.00511 0.26864 0.47016 0.02708 -0.01856 0.00450 0.01082 0.00690 0.27184 0.47066 0.03405 -0.02478 0.00458 0.00515 0.01266 0.27114 0.47234 0.03849 -0.00745 0.00488 0.01088 0.00624 0.27263 0.48519 0.03875 -0.00703 0.01076 0.00649 0.00516 0.27189 0.48358 0.04180 0.00244 0.00909 0.00723 0.00556 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 C H C N N N B H C H H H C C C C H H H H H H H H H C C C C H H H H H H H H H -0.496971 0.330240 -0.428382 0.343129 0.137869 -0.128343 0.256243 0.490696 -0.378030 0.235243 0.244251 0.227809 0.019014 -0.669974 -0.627531 -0.401600 0.198849 0.208707 0.202353 0.194869 0.205114 0.156506 0.190990 0.179208 0.180528 -0.039858 -0.436750 -0.595548 -0.546956 0.199877 0.155165 0.174628 0.192409 0.230465 0.225834 0.203480 0.188046 0.178420 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 9 13 14 15 16 26 27 28 29 C C N N N B C C C C C C C C C -0.166731 -0.428382 0.343129 0.137869 0.362353 0.256243 0.329274 0.019014 -0.060064 -0.071041 0.149127 -0.039858 0.092920 0.053160 0.022989 1.00000 175.865 -15.579 181.976 8.028 -12.529 172.164 177.331 -2.959 171.440 -1.578 -12.837 163.184 -11.5695 -0.0006 -0.0004 -0.0004 21.7605 34.0065 50.3464 73.0223 80.8184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8944 72.5141 79.3255 104.9869 122.7951 145.9947 168.0315 191.6484 211.7678 226.1616 232.7781 251.6265 254.9411 277.4411 298.8610 314.6360 333.0043 365.7248 374.5098 381.3979 385.5136 393.5063 400.7832 411.6507 419.2233 496.9375 568.5112 694.4719 703.1726 712.8095 727.2306 792.4561 809.2508 824.1478 874.8767 882.4467 940.3551 950.6346 960.5626 964.1267 969.3764 972.5348 977.4067 1009.6666 1037.9262 1050.3469 1059.0003 1087.5440 1092.4579 1110.5879 1162.4351 1194.8716 1205.8163 1215.6961 1219.6307 1232.7931 1273.5272 1288.9602 1324.3690 1332.9453 1398.3997 1403.8241 1409.0389 1413.0662 1433.0543 1436.2471 1443.0267 1447.9598 1468.4473 1483.6865 1485.4042 1486.9424 1489.2452 1494.3689 1496.4073 1499.5040 1507.0979 1508.2230 1516.4682 1519.6105 1520.9497 1528.7832 1535.3210 1544.2680 1641.2738 3029.4409 3030.3621 3033.9863 3035.8804 3041.4941 3043.7954 3095.8191 3098.7523 3102.6270 3103.0654 3107.6313 3107.9700 3110.6450 3111.4432 3113.1640 3119.7632 3123.4868 3138.0199 3166.4431 3192.4182 3212.5211 3303.8726 3647.6496 2.8355 3.5396 2.8621 4.1693 1.0633 3.0840 2.1516 3.3551 2.0430 2.7879 1.6858 1.3700 1.7862 1.3339 2.0893 2.1906 1.1871 1.1479 1.7678 3.0409 1.6036 2.2483 2.1384 2.0308 2.5236 2.4800 2.4894 6.2146 5.0874 5.7311 6.0777 3.1319 3.5203 1.1256 1.4570 2.6715 2.3384 2.0084 1.6103 1.5437 1.2793 1.2154 1.4219 1.3426 1.5809 1.6163 1.6794 3.2275 2.2388 2.2886 1.3400 2.1611 2.3327 1.5555 2.5466 2.6805 2.4819 2.9323 5.8636 3.9076 1.1998 1.1984 1.2156 1.2348 3.1014 1.2128 1.2204 2.4903 1.3369 1.0473 1.0494 1.1017 1.0524 1.0674 1.0701 1.1235 1.0542 1.3143 1.0801 1.1518 1.2027 1.1707 1.0712 1.1742 2.8512 1.0351 1.0351 1.0359 1.0355 1.0394 1.0397 1.0315 1.1012 1.1016 1.1026 1.1012 1.1018 1.1012 1.1017 1.1001 1.1018 1.1016 1.1023 1.0965 1.1082 1.1080 1.1030 1.0844 0.0031 0.0110 0.0106 0.0271 0.0094 0.0387 0.0358 0.0726 0.0540 0.0840 0.0538 0.0511 0.0684 0.0605 0.1099 0.1278 0.0776 0.0905 0.1461 0.2606 0.1404 0.2051 0.2024 0.2028 0.2613 0.3608 0.4741 1.7659 1.4821 1.7157 1.8938 1.1588 1.3583 0.4505 0.6571 1.2257 1.2183 1.0694 0.8754 0.8454 0.7083 0.6773 0.8003 0.8064 1.0035 1.0506 1.1097 2.2491 1.5743 1.6631 1.0668 1.8179 1.9983 1.3545 2.2319 2.4002 2.3716 2.8703 6.0595 4.0906 1.3824 1.3915 1.4220 1.4527 3.7526 1.4740 1.4973 3.0762 1.6985 1.3583 1.3642 1.4352 1.3751 1.4044 1.4118 1.4883 1.4108 1.7615 1.4634 1.5670 1.6392 1.6121 1.4877 1.6498 4.5252 5.5970 5.6004 5.6184 5.6231 5.6651 5.6753 5.8245 6.2302 6.2482 6.2556 6.2659 6.2705 6.2781 6.2840 6.2821 6.3183 6.3321 6.3955 6.4775 6.6542 6.7375 7.0937 8.5009 0.2471 0.4504 0.0409 0.0924 0.0464 0.7747 1.5731 1.9798 1.0630 1.0193 4.4351 0.3203 0.6574 0.4754 0.0993 0.5530 0.6477 0.1179 3.1182 1.8934 0.1812 1.9544 0.6614 0.6088 4.8715 0.0712 1.0323 3.0893 3.2419 1.4122 12.4091 8.9490 12.0118 91.7066 63.4607 53.2318 12.2778 5.3283 1.8131 11.0988 0.6619 0.6599 64.1364 6.5067 29.3787 5.2893 19.1137 4.2050 5.1885 27.6400 1.0875 1.8101 0.4094 78.1876 4.1730 3.2730 61.6596 16.3143 7.9108 9.4670 1.9266 18.2129 2.9321 7.0123 3.2356 15.1906 4.7599 8.3248 2.5993 6.7038 1.0377 14.3146 6.7807 1.7644 0.3575 10.2408 5.7845 12.3421 34.7845 26.3043 11.9636 16.4655 28.9839 7.9642 10.3711 20.1675 33.9570 27.2712 30.2644 30.0283 29.3792 2.7038 13.5764 19.7852 6.9464 49.6005 17.3756 11.2555 65.3427 58.6991 32.8206 38.6298 24.0220 16.4798 0.1301 0.5135 18.9056 176.1306 -0.01 -0.02 0.04 0.00 -0.01 0.07 -0.01 -0.02 -0.00 -0.04 -0.02 0.03 -0.05 -0.02 -0.00 -0.03 -0.02 -0.02 0.02 -0.00 -0.00 -0.04 -0.02 -0.05 -0.05 -0.03 0.07 -0.07 -0.02 0.08 -0.05 -0.03 0.06 -0.04 -0.06 0.08 0.01 0.01 -0.00 0.06 -0.01 -0.05 0.03 0.09 0.01 -0.02 0.00 0.02 0.05 -0.06 -0.07 0.09 0.00 -0.06 0.09 0.00 -0.06 -0.01 0.11 0.04 0.05 0.10 0.00 0.06 0.10 0.00 -0.00 0.03 0.01 -0.06 0.03 0.05 -0.03 -0.05 0.02 0.03 0.01 -0.01 -0.08 -0.12 0.11 -0.09 0.10 -0.15 0.22 0.05 -0.02 -0.01 -0.21 0.17 -0.20 -0.12 0.12 -0.10 -0.13 0.12 -0.03 0.16 -0.30 -0.07 0.09 -0.14 -0.25 0.12 -0.14 0.23 0.06 -0.03 0.29 0.11 -0.13 0.31 0.00 0.10 -0.00 0.03 0.02 0.00 0.07 0.06 -0.02 -0.06 -0.08 0.01 0.07 0.07 0.00 -0.01 -0.01 -0.02 -0.09 -0.11 -0.01 -0.04 -0.05 -0.03 -0.15 -0.18 0.04 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