Gaussian 16 GINC-IRENE4517 PENASFRA me_indenoPy_nbo ES64L-G16RevC.02 10-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt=maxstep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 geom=checkpoint guess=read 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 0 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;/rC:.6736,.7215,-.4567;1.8185,.7369,.3435;2.2009,1.8233,1.1296;1.3536,2.935,1.0761;.2046,2.9395,.2821;-.1498,1.8359,-.4928;1.5838,3.8209,1.661;-.4254,3.8227,.2693;-1.0462,1.8569,-1.1034;.5563,-.6083,-1.1744;.5635,-.485,-2.262;-.3703,-1.1298,-.9141;2.4973,-.5463,.1998;1.7748,-1.3554,-.6874;4.0794,-2.1165,.5461;2.2608,-2.6198,-.9544;3.4437,-3.0025,-.3174;4.9991,-2.4065,1.0451;1.7512,-3.2978,-1.631;3.8724,-3.9825,-.488;3.6224,-.8886,.8158;3.5171,1.7395,2.0029;3.3896,1.302,3.5065;4.3369,1.0096,3.966;3.0115,2.1756,4.0602;2.6511,.509,3.6533;4.854,2.2998,1.3972;4.8042,3.397,1.4763;5.7524,1.9747,1.9275;4.9581,2.0785,.3314; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indenoPy_nbo.log nprocshared=128 mem=30GB chk=me_indenoPy_nbo.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=1/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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=1,40=1,96=20/1,7 99/9=1/99 me_indenoPy_nbo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "me_indenoPy_nbo.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 24 25 26 28 29 30 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5817 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4014 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.5711 1.5711 1.0927 1.1012 1.0935 1.1011 1.0927 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30 119.5297 110.1444 130.3259 123.804 108.3744 127.8216 115.5601 119.8788 124.5611 121.5071 119.9435 118.5494 121.5016 119.1421 119.3563 118.0975 121.4069 120.4957 111.7819 111.7746 102.6476 107.1881 111.7665 111.7593 109.2861 125.128 125.5859 109.5475 132.4424 118.0101 120.1557 123.6253 116.219 117.441 121.8374 120.7215 119.7081 119.5517 120.7402 115.6297 118.3977 118.4459 122.503 113.9939 106.7496 112.6608 107.3669 109.5647 106.0133 106.8102 113.9809 112.6181 107.3827 106.0168 109.5473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 30 0.0255 179.9624 -179.9463 -0.0094 -0.0209 -179.9971 179.9444 -0.0318 -119.911 119.9364 0.0188 60.1212 -60.0314 -179.9491 -0.0096 179.9329 -179.9339 0.0087 -0.005 -179.973 179.9287 -0.0393 -0.0098 179.9806 -179.9493 0.0411 -94.77 94.2575 85.1671 -85.8055 0.0135 -179.9977 -179.977 0.0118 0.0024 179.9788 -179.9863 -0.0099 -0.0217 179.9449 119.9187 -60.1147 -119.95 60.0166 0.0174 -179.9547 179.9852 0.0131 179.9529 -0.0099 -179.972 0.016 -0.0077 179.9804 179.9899 0.0043 0.0023 -179.9832 0.002 -179.986 0.0008 179.9862 -179.9874 -0.002 164.4728 -77.1578 38.808 -24.9424 93.427 -150.6072 77.0547 -164.5233 -38.9294 -93.5258 24.8963 150.4901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00350 0.00355 0.00680 0.00945 0.01372 0.01499 0.01575 0.01847 0.01929 0.02024 0.02115 0.02147 0.02166 0.02168 0.02215 0.02221 0.02240 0.02325 0.02468 0.03402 0.05137 0.05888 0.06424 0.06498 0.07151 0.07446 0.08446 0.09348 0.15354 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16180 0.21278 0.22098 0.22413 0.23345 0.23503 0.23981 0.24736 0.24879 0.24927 0.24992 0.25095 0.25142 0.25900 0.25940 0.29994 0.30538 0.33554 0.33610 0.33998 0.34286 0.34309 0.34418 0.34487 0.34504 0.35249 0.35301 0.35393 0.35408 0.35416 0.35615 0.36118 0.38910 0.41537 0.42776 0.44545 0.45434 0.46008 0.46226 0.46607 0.47421 0.47961 0.56099 0.58445 -3.04809487e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 2.63973 2.61923 2.86408 2.63520 2.75687 2.64341 2.98909 2.63938 2.05266 2.63480 2.05021 2.05005 2.06850 2.06851 2.85347 2.64813 2.50875 2.60899 2.62842 2.05180 2.52791 2.63980 2.05038 2.04692 2.96888 2.96886 2.06494 2.08090 2.06637 2.08081 2.06497 2.06641 2.08617 1.92237 2.27464 2.16083 1.89149 2.23086 2.01689 2.09220 2.17409 2.12068 2.09345 2.06906 2.12062 2.07942 2.08315 2.06118 2.11897 2.10303 1.95098 1.95085 1.79154 1.87072 1.95071 1.95058 1.90741 2.18387 2.19191 1.91195 2.31159 2.05965 2.09714 2.15763 2.02842 2.04973 2.12648 2.10698 2.08932 2.08656 2.10731 2.01814 2.06648 2.06715 2.13815 1.98954 1.86312 1.96641 1.87375 1.91222 1.85041 1.86418 1.98935 1.96567 1.87398 1.85047 1.91191 0.00059 3.14101 -3.14053 -0.00012 -0.00046 3.14155 3.14056 -0.00062 -2.09293 2.09326 0.00027 1.04920 -1.04780 -3.14079 -0.00027 3.14035 -3.14045 0.00018 -0.00010 -3.14105 3.14025 -0.00070 -0.00016 3.14127 -3.14073 0.00069 -1.65409 1.64512 1.48645 -1.49753 0.00027 -3.14151 -3.14116 0.00025 0.00005 3.14122 -3.14136 -0.00018 -0.00033 3.14069 2.09305 -1.04911 -2.09351 1.04751 0.00028 -3.14083 3.14123 0.00011 3.14072 -0.00013 -3.14104 0.00039 -0.00006 3.14137 3.14144 0.00010 -0.00005 -3.14139 0.00009 -3.14141 0.00003 3.14137 -3.14140 -0.00006 2.87070 -1.34677 0.67742 -0.43530 1.63042 -2.62857 1.34504 -2.87155 -0.67949 -1.63210 0.43451 2.62657 0.00001 -0.00000 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0.00005 0.00003 0.00003 0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00011 0.00003 0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 0.00005 0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00001 -0.00006 -0.00014 -0.00008 -0.00013 -0.00001 0.00006 0.00005 0.00007 0.00013 0.00013 2.63974 2.61923 2.86408 2.63521 2.75686 2.64340 2.98909 2.63938 2.05267 2.63480 2.05021 2.05005 2.06850 2.06852 2.85347 2.64814 2.50875 2.60898 2.62842 2.05181 2.52791 2.63979 2.05038 2.04693 2.96889 2.96886 2.06494 2.08091 2.06638 2.08082 2.06496 2.06642 2.08617 1.92238 2.27463 2.16082 1.89149 2.23087 2.01689 2.09222 2.17408 2.12069 2.09344 2.06906 2.12062 2.07941 2.08315 2.06118 2.11897 2.10303 1.95098 1.95084 1.79154 1.87074 1.95071 1.95057 1.90741 2.18387 2.19190 1.91196 2.31158 2.05965 2.09713 2.15764 2.02841 2.04973 2.12648 2.10698 2.08931 2.08657 2.10731 2.01813 2.06647 2.06716 2.13813 1.98954 1.86312 1.96639 1.87379 1.91224 1.85037 1.86418 1.98935 1.96564 1.87403 1.85044 1.91193 0.00053 3.14096 -3.14059 -0.00015 -0.00042 3.14159 3.14058 -0.00060 -2.09290 2.09326 0.00030 1.04924 -1.04778 -3.14074 -0.00022 3.14040 -3.14042 0.00020 -0.00008 -3.14107 3.14030 -0.00070 -0.00018 3.14125 -3.14075 0.00068 -1.65405 1.64523 1.48648 -1.49743 0.00027 -3.14152 -3.14117 0.00024 0.00004 3.14122 -3.14136 -0.00018 -0.00034 3.14066 2.09305 -1.04914 -2.09350 1.04750 0.00027 -3.14082 3.14127 0.00017 3.14076 -0.00014 -3.14106 0.00035 -0.00010 3.14132 3.14141 0.00007 0.00000 -3.14134 0.00005 -3.14136 0.00002 3.14136 -3.14139 -0.00006 2.87064 -1.34677 0.67736 -0.43543 1.63034 -2.62871 1.34503 -2.87149 -0.67944 -1.63203 0.43464 2.62669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000511 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.933885e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 24 25 26 28 29 30 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5818 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4013 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.5711 1.5711 1.0927 1.1012 1.0935 1.1011 1.0927 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30 119.5287 110.144 130.3274 123.8064 108.3746 127.819 115.5595 119.8744 124.5661 121.506 119.9456 118.5484 121.5024 119.1417 119.3559 118.0971 121.4081 120.4948 111.7828 111.7757 102.648 107.1844 111.7672 111.7601 109.2868 125.1263 125.5869 109.5467 132.4442 118.009 120.157 123.6231 116.2199 117.4409 121.8383 120.7209 119.7089 119.5511 120.74 115.6311 118.4003 118.4389 122.507 113.9923 106.7488 112.6672 107.3581 109.5624 106.0205 106.8097 113.9813 112.6248 107.3712 106.0244 109.5445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 0.0341 179.9665 -179.939 -0.0066 -0.0262 179.9978 179.9406 -0.0353 -119.9158 119.9348 0.0154 60.1149 -60.0345 -179.9539 -0.0156 179.929 -179.9344 0.0102 -0.006 -179.9691 179.9229 -0.0401 -0.0091 179.9814 -179.9509 0.0397 -94.7722 94.2583 85.1671 -85.8023 0.0157 -179.9952 -179.9749 0.0142 0.0026 179.9788 -179.9865 -0.0103 -0.019 179.9481 119.9231 -60.1098 -119.9493 60.0179 0.0162 -179.9564 179.979 0.0065 179.9499 -0.0072 -179.9683 0.0222 -0.0034 179.9871 179.9914 0.006 -0.003 -179.9884 0.0053 -179.9893 0.0019 179.9872 -179.9887 -0.0034 164.4789 -77.1641 38.8133 -24.9406 93.4165 -150.6061 77.0649 -164.5276 -38.9316 -93.5122 24.8953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0.000000 1.396905 0.000000 2.462414 1.394494 0.000000 2.777044 2.363170 1.398825 0.000000 2.384409 2.731234 2.439161 1.396691 0.000000 1.386029 2.404367 2.856266 2.435128 1.394278 0.000000 3.862650 3.361838 2.157190 1.086232 2.140272 3.403655 0.000000 3.369333 3.816056 3.411025 2.145614 1.084929 2.145751 2.444163 0.000000 2.159879 3.399147 3.941006 3.416406 2.157795 1.084844 4.291466 2.476705 0.000000 1.515605 2.388858 3.731786 4.272674 3.851202 2.633813 5.358486 4.762511 2.941126 0.000000 2.174039 3.139472 4.417285 4.843910 4.281099 3.004143 5.913676 5.093245 3.068827 1.094609 0.000000 2.173957 3.139572 4.416916 4.843123 4.280248 3.003550 5.912666 5.092202 3.068082 1.094618 1.761960 0.000000 2.316120 1.458863 2.562786 3.767774 4.173060 3.627905 4.694956 5.256948 4.475550 2.379039 3.131074 3.131214 0.000000 2.362050 2.332922 3.686153 4.657835 4.674566 3.731753 5.687352 5.706901 4.295345 1.509985 2.168883 2.168801 1.401350 0.000000 4.545256 3.646229 4.403596 5.764474 6.375499 5.881019 6.536357 7.459476 6.691835 4.200834 4.786291 4.785967 2.255726 2.722501 0.000000 3.732398 3.625939 4.907931 5.983457 6.054927 5.086901 6.984330 7.086480 5.567691 2.645723 3.024584 3.023968 2.384755 1.380609 2.410760 0.000000 4.643338 4.130517 5.189102 6.447044 6.793964 6.029353 7.343821 7.867442 6.662614 3.847538 4.291218 4.290626 2.682466 2.373804 1.390907 1.396906 0.000000 5.545213 4.526531 5.072284 6.467009 7.221395 6.846394 7.129058 8.296326 7.703108 5.281846 5.856893 5.856491 3.230072 3.808199 1.085775 3.397255 2.151939 0.000000 4.323731 4.492444 5.835182 6.806968 6.704892 5.591387 7.844835 7.684395 5.888529 2.978210 3.117825 3.116869 3.388057 2.159573 3.399336 1.085019 2.162688 4.301690 0.000000 5.688608 5.213702 6.254445 7.526143 7.871418 7.073230 8.411225 8.942301 7.659590 4.780428 5.131074 5.130246 3.764418 3.367648 2.143378 2.161363 1.083190 2.470588 2.504874 0.000000 3.592675 2.473784 3.077912 4.453681 5.159503 4.833681 5.200896 6.235330 5.746061 3.666161 4.358070 4.358065 1.327583 2.427239 1.337708 2.825704 2.405153 2.061982 3.910603 3.366730 0.000000 3.895088 2.577623 1.581737 2.639872 3.920949 4.436629 2.861220 4.784155 5.521470 4.936966 5.644554 5.643899 3.084835 4.455545 4.160215 5.415418 5.279718 4.505856 6.457386 6.250762 2.885641 0.000000 4.839492 3.576625 2.708126 3.566309 4.818935 5.367139 3.607083 5.602384 6.421459 5.795446 6.667450 6.292220 3.891893 5.220948 4.574522 6.045955 5.757930 4.733052 7.087747 6.641935 3.477416 1.571090 0.000000 5.750072 4.420342 3.642712 4.578059 5.862717 6.379154 4.560197 6.652656 7.442743 6.582854 7.433688 7.109856 4.470955 5.814813 4.640580 6.456966 5.936527 4.543116 7.521027 6.706374 3.746614 2.249122 1.092715 0.000000 5.289839 4.160121 3.060872 3.497123 4.768236 5.553226 3.240538 5.375440 6.574860 6.417012 7.282865 6.863315 4.751381 6.044553 5.648992 6.978820 6.794255 5.834044 7.995935 7.703810 4.504186 2.162883 1.101172 1.767747 0.000000 4.566021 3.420594 2.880822 3.769783 4.822671 5.176494 4.009608 5.647716 6.173641 5.379920 6.351146 5.716328 3.614501 4.804828 4.311439 5.583241 5.359639 4.562437 6.574640 6.230261 3.308790 2.233352 1.093500 1.786066 1.752902 0.000000 4.837787 3.573156 2.708776 3.572027 4.823864 5.368900 3.616251 5.609226 6.423525 5.791433 6.289109 6.663167 3.884368 5.214198 4.563827 6.037941 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88472 0.22132 0.22039 0.19229 0.76054 0.50905 0.51018 0.47017 0.40738 0.25204 0.22645 0.30570 -0.15316 0.00381 -0.09499 0.04473 0.01081 0.01096 0.01378 0.02087 0.01655 1.10435 0.88471 0.21663 0.22375 0.20300 0.75715 0.50871 0.51792 0.48725 0.39965 0.25270 0.18149 0.28524 -0.16962 -0.02809 0.06803 -0.09796 0.01257 0.01245 0.01287 0.01887 0.01823 1.10445 0.88462 0.22141 0.22009 0.19218 0.75687 0.52012 0.51162 0.46848 0.45596 0.20649 0.20340 0.27867 -0.13763 -0.12408 0.03027 -0.07724 0.00893 0.00772 0.01176 0.01481 0.01266 1.10442 0.88473 0.21669 0.22313 0.19624 0.75148 0.50137 0.50997 0.47198 0.46747 0.22295 0.26680 0.32350 -0.22915 0.10204 0.08490 0.08666 0.00683 0.00949 0.01239 0.01698 0.01375 1.10444 0.88470 0.21567 0.22380 0.19581 0.75648 0.49968 0.51127 0.47055 0.44603 0.24342 0.24144 0.27591 0.08697 0.01019 0.02142 -0.00798 0.01211 0.00885 0.00914 0.01167 0.01686 1.10438 0.88471 0.21493 0.22802 0.19753 0.75118 0.49793 0.52057 0.47605 0.47364 0.28827 0.16848 0.30457 0.03428 0.10539 -0.12056 0.05079 0.00695 0.00999 0.01141 0.01639 0.01354 0.27301 0.49731 0.03814 -0.07947 0.00507 0.01126 0.00815 0.27254 0.49547 0.02787 -0.04132 0.00810 0.01118 0.00515 0.27182 0.49645 0.03479 -0.04346 0.01186 0.00451 0.00851 1.10429 0.88498 0.21423 0.20651 0.21914 0.74194 0.52183 0.51284 0.52811 0.36881 0.26214 0.19964 0.31832 0.30495 0.01342 -0.05601 0.05358 0.01499 0.00677 0.01022 0.01200 0.01397 0.26811 0.47631 0.00687 0.00228 0.00474 0.00479 0.01339 0.26811 0.47628 0.00684 0.00221 0.01103 0.00659 0.00531 1.10448 0.88462 0.21423 0.22509 0.19492 0.76867 0.48975 0.52761 0.47007 0.36777 0.08214 0.21998 0.22955 0.24757 0.11835 0.50970 0.19831 0.01630 0.01918 0.01524 0.02361 0.02979 1.10439 0.88472 0.20926 0.23260 0.19664 0.75762 0.49876 0.52225 0.47809 0.42883 0.29131 0.22190 0.31164 -0.49374 -0.10109 0.43980 0.00152 0.01081 0.00891 0.01435 0.01616 0.02078 1.10451 0.88463 0.21573 0.21850 0.19579 0.76116 0.50208 0.49331 0.46959 0.46517 0.26258 0.13213 0.27191 -0.42956 0.06798 -0.04162 0.06258 0.01060 0.00959 0.02000 0.02276 0.02236 1.10445 0.88464 0.21584 0.22813 0.19167 0.75846 0.50280 0.51783 0.46365 0.46470 0.20709 0.21534 0.28992 -0.61230 0.04042 0.04273 0.06053 0.00677 0.00945 0.01308 0.01490 0.01628 1.10438 0.88472 0.21747 0.22459 0.19893 0.75181 0.50426 0.51259 0.47845 0.46427 0.22791 0.28008 0.28630 0.20556 0.00601 0.10790 -0.01078 0.00978 0.00965 0.00830 0.01299 0.01431 0.27392 0.49374 0.02785 -0.06497 0.01201 0.00398 0.00695 0.27132 0.49480 0.02309 -0.05409 0.00685 0.00872 0.00903 0.27144 0.49177 0.01958 -0.04696 0.00629 0.01296 0.00547 1.09560 0.89551 0.25161 0.26585 0.25247 0.88327 0.57134 0.59593 0.57108 0.79035 0.33284 0.34662 0.44162 -0.15065 -0.07919 -0.14071 -0.08211 0.00530 0.00720 0.00618 0.01111 0.00591 1.13292 0.85370 0.20446 0.04833 0.19575 0.66700 0.42820 0.12360 0.40860 0.38039 0.06006 0.04977 0.05880 0.24806 0.08060 -0.00956 0.07481 0.02915 0.03870 0.01575 0.01904 0.01613 1.10421 0.88493 0.21403 0.20857 0.22818 0.72602 0.50379 0.49922 0.54048 0.50408 0.36450 0.35584 0.35935 0.12908 0.02304 0.00520 -0.03100 0.00538 0.00734 0.00457 0.00462 0.00897 0.26959 0.48300 0.06029 0.00765 0.01081 0.00552 0.00753 0.26284 0.48653 0.05190 -0.01164 0.00615 0.00973 0.00892 0.26799 0.47893 0.05412 -0.02169 0.00853 0.00925 0.00640 1.10421 0.88492 0.22444 0.20993 0.21640 0.72603 0.52948 0.50362 0.51038 0.50401 0.34867 0.36199 0.36910 0.12997 -0.01059 0.00712 0.00159 0.01031 0.00688 0.00165 0.00963 0.00240 0.26288 0.48654 0.05183 -0.01161 0.00627 0.01289 0.00564 0.26959 0.48305 0.06034 0.00765 0.01108 0.00594 0.00684 0.26798 0.47882 0.05402 -0.02156 0.00575 0.00583 0.01260 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 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H 0.061964 0.130117 0.228429 -0.244637 -0.238429 -0.238450 0.246531 0.221016 0.215533 -0.456675 0.223508 0.223626 -0.956917 -0.055512 0.278212 0.363612 -0.499483 0.246526 0.240284 0.239435 0.122845 -0.124269 -0.650375 0.155606 0.185562 0.196471 -0.652166 0.185570 0.155504 0.196560 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.376895 -0.360080 -0.350349 -0.320680 -0.299069 0.013136 0.034783 0.038459 0.044953 0.048486 1.468303 1.217856 1.849852 1.176455 1.235300 1.385141 1.197844 0.121771 0.117748 0.124660 6.187773041063D+02 -1.4683 -1.6332 -1.7923 2.8347 -97.7550 -83.3519 -95.0441 -6.8552 0.0567 5.2183 -5.7046 8.6984 -2.9937 -6.8552 0.0567 5.2183 -664.7794 -113.0198 -155.4284 -191.8553 -64.4872 -46.9428 -222.7039 -34.7318 -43.7611 10.0496 -4494.8714 -2146.0429 -1240.8477 -216.7675 -601.6240 -149.2438 -290.5821 -650.4505 -377.2064 -1022.0718 -960.4541 -567.5852 -132.0766 -187.6941 -3.1119 0 -621.4990867 7.967E-9 4.171E-6 -4.2412659,6.467042,-2.2257761,-5.0966658,0.0421551,3.8796571 C01 [X(C14H14B1N1)] -0.5776615 -0.6425642 -0.7051314 -0.000003365 0.000000805 -0.000005260 0.000003381 -0.000005524 0.000001845 0.000000086 0.000009918 0.000004211 -0.000003446 -0.000007428 -0.000001388 0.000002480 -0.000002976 -0.000000418 0.000001566 -0.000001550 0.000002037 -0.000001043 0.000000564 0.000003755 -0.000002352 0.000000647 0.000000436 -0.000001352 -0.000001022 -0.000001811 0.000006066 0.000002552 -0.000006866 0.000002862 0.000001633 -0.000004653 -0.000000868 -0.000001930 0.000000712 -0.000000515 0.000002694 0.000009526 -0.000000777 -0.000005396 -0.000007881 -0.000000409 0.000006301 -0.000008311 0.000006468 0.000003468 0.000001054 -0.000003493 0.000000874 -0.000004224 0.000002085 -0.000000421 0.000002879 0.000001881 -0.000000451 -0.000002904 0.000002140 -0.000000584 -0.000002737 0.000002844 0.000001165 0.000004720 -0.000001386 -0.000006143 -0.000006909 0.000007079 0.000002622 0.000004479 -0.000000930 -0.000003303 -0.000000362 -0.000007503 -0.000001102 0.000002437 -0.000007114 -0.000002540 0.000000456 0.000005888 0.000003884 0.000015489 -0.000004266 0.000003702 0.000000127 -0.000003206 -0.000002732 0.000002251 -0.000002800 0.000002274 -0.000002691 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;/rC:.6736,.7215,-.4568;1.8184,.737,.3434;2.2009,1.8233,1.1296;1.3536,2.9351,1.0761;.2046,2.9395,.282;-.1498,1.8359,-.4929;1.5838,3.8209,1.661;-.4254,3.8227,.2692;-1.0462,1.857,-1.1036;.5562,-.6083,-1.1743;.5634,-.4851,-2.2619;-.3703,-1.1298,-.914;2.4973,-.5463,.1997;1.7748,-1.3554,-.6874;4.0794,-2.1164,.5462;2.2609,-2.6197,-.9543;3.4438,-3.0024,-.3173;4.9991,-2.4063,1.0453;1.7514,-3.2978,-1.631;3.8725,-3.9824,-.4879;3.6224,-.8885,.8159;3.517,1.7393,2.0029;3.3896,1.3018,3.5064;4.3369,1.0094,3.9659;3.0117,2.1754,4.0602;2.6512,.5088,3.6534;4.8539,2.2997,1.3971;4.8042,3.3968,1.4764;5.7524,1.9746,1.9273;4.958,2.0785,.3313; Gaussian 16 GINC-IRENE4517 PENASFRA me_indenoPy_nbo ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2/rA:30nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;/rC:.6736,.7215,-.4568;1.8184,.737,.3434;2.2009,1.8233,1.1296;1.3536,2.9351,1.0761;.2046,2.9396,.282;-.1498,1.8359,-.4929;1.5838,3.8209,1.661;-.4254,3.8227,.2692;-1.0462,1.857,-1.1036;.5562,-.6083,-1.1743;.5634,-.4851,-2.2619;-.3703,-1.1298,-.914;2.4973,-.5463,.1997;1.7748,-1.3554,-.6874;4.0794,-2.1164,.5462;2.2609,-2.6197,-.9543;3.4438,-3.0024,-.3173;4.9991,-2.4063,1.0453;1.7514,-3.2978,-1.631;3.8725,-3.9824,-.4879;3.6224,-.8885,.8159;3.517,1.7393,2.0029;3.3896,1.3018,3.5064;4.3369,1.0094,3.9659;3.0117,2.1754,4.0602;2.6512,.5088,3.6534;4.8539,2.2997,1.3971;4.8042,3.3968,1.4764;5.7524,1.9746,1.9273;4.958,2.0785,.3313; me_indenoPy_nbo Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 24 25 26 28 29 30 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5818 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4013 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.5711 1.5711 1.0927 1.1012 1.0935 1.1011 1.0927 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30 119.5287 110.144 130.3274 123.8064 108.3746 127.819 115.5595 119.8744 124.5661 121.506 119.9456 118.5484 121.5024 119.1417 119.3559 118.0971 121.4081 120.4948 111.7828 111.7757 102.648 107.1844 111.7672 111.7601 109.2868 125.1263 125.5869 109.5467 132.4442 118.009 120.157 123.6231 116.2199 117.4409 121.8383 120.7209 119.7089 119.5511 120.74 115.6311 118.4003 118.4389 122.507 113.9923 106.7488 112.6672 107.3581 109.5624 106.0205 106.8097 113.9813 112.6248 107.3712 106.0244 109.5445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 30 0.0341 179.9665 -179.939 -0.0066 -0.0262 179.9978 179.9406 -0.0353 -119.9158 119.9348 0.0154 60.1149 -60.0345 -179.9539 -0.0156 179.929 -179.9344 0.0102 -0.006 -179.9691 179.9229 -0.0401 -0.0091 179.9814 -179.9509 0.0397 -94.7722 94.2583 85.1671 -85.8023 0.0157 -179.9952 -179.9749 0.0142 0.0026 179.9788 -179.9865 -0.0103 -0.019 179.9481 119.9231 -60.1098 -119.9493 60.0179 0.0162 -179.9564 179.979 0.0065 179.9499 -0.0072 -179.9683 0.0222 -0.0034 179.9871 179.9914 0.006 -0.003 -179.9884 0.0053 -179.9893 0.0019 179.9872 -179.9887 -0.0034 164.4789 -77.1641 38.8133 -24.9406 93.4165 -150.6061 77.0649 -164.5276 -38.9316 -93.5122 24.8953 150.4913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00092 0.00342 0.00592 0.00979 0.01240 0.01390 0.01449 0.01714 0.01786 0.01938 0.02031 0.02081 0.02391 0.02502 0.02739 0.02854 0.02876 0.03116 0.03484 0.03782 0.03917 0.04178 0.04848 0.05049 0.05075 0.05170 0.07033 0.08371 0.09727 0.09942 0.10488 0.10497 0.10695 0.10737 0.10878 0.10977 0.11241 0.11941 0.12027 0.12524 0.13081 0.13420 0.15352 0.16915 0.17806 0.19176 0.19387 0.20086 0.21184 0.22474 0.23176 0.23619 0.23924 0.24774 0.25204 0.27002 0.27485 0.30934 0.32693 0.32782 0.33331 0.33920 0.34020 0.34086 0.34290 0.34308 0.34364 0.35248 0.35547 0.35888 0.35997 0.36037 0.36451 0.37581 0.40467 0.41954 0.44560 0.45755 0.46769 0.48097 0.50926 0.52620 0.56702 Angle between quadratic step and forces= 78.98 degrees. 1 2 0.00016785 0.00000003 0.00000003 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 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 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 2.63973 2.61923 2.86408 2.63520 2.75687 2.64341 2.98909 2.63938 2.05266 2.63480 2.05021 2.05005 2.06850 2.06851 2.85347 2.64813 2.50875 2.60899 2.62842 2.05180 2.52791 2.63980 2.05038 2.04692 2.96888 2.96886 2.06494 2.08090 2.06637 2.08081 2.06497 2.06641 2.08617 1.92237 2.27464 2.16083 1.89149 2.23086 2.01689 2.09220 2.17409 2.12068 2.09345 2.06906 2.12062 2.07942 2.08315 2.06118 2.11897 2.10303 1.95098 1.95085 1.79154 1.87072 1.95071 1.95058 1.90741 2.18387 2.19191 1.91195 2.31159 2.05965 2.09714 2.15763 2.02842 2.04973 2.12648 2.10698 2.08932 2.08656 2.10731 2.01814 2.06648 2.06715 2.13815 1.98954 1.86312 1.96641 1.87375 1.91222 1.85041 1.86418 1.98935 1.96567 1.87398 1.85047 1.91191 0.00059 3.14101 -3.14053 -0.00012 -0.00046 3.14155 3.14056 -0.00062 -2.09293 2.09326 0.00027 1.04920 -1.04780 -3.14079 -0.00027 3.14035 -3.14045 0.00018 -0.00010 -3.14105 3.14025 -0.00070 -0.00016 3.14127 -3.14073 0.00069 -1.65409 1.64512 1.48645 -1.49753 0.00027 -3.14151 -3.14116 0.00025 0.00005 3.14122 -3.14136 -0.00018 -0.00033 3.14069 2.09305 -1.04911 -2.09351 1.04751 0.00028 -3.14083 3.14123 0.00011 3.14072 -0.00013 -3.14104 0.00039 -0.00006 3.14137 3.14144 0.00010 -0.00005 -3.14139 0.00009 -3.14141 0.00003 3.14137 -3.14140 -0.00006 2.87070 -1.34677 0.67742 -0.43530 1.63042 -2.62857 1.34504 -2.87155 -0.67949 -1.63210 0.43451 2.62657 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00008 -0.00005 -0.00006 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00000 0.00003 0.00004 0.00002 0.00005 0.00007 0.00008 0.00003 0.00005 0.00003 -0.00002 0.00006 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00011 0.00002 0.00013 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00042 -0.00044 -0.00046 -0.00053 -0.00055 -0.00057 0.00022 0.00025 0.00027 0.00033 0.00036 0.00037 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00006 -0.00003 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00004 -0.00003 0.00002 -0.00008 -0.00005 -0.00006 -0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 -0.00000 0.00003 0.00004 0.00002 0.00005 0.00007 0.00008 0.00003 0.00005 0.00003 -0.00002 0.00006 0.00001 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00011 0.00002 0.00013 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00005 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 0.00005 0.00005 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00042 -0.00044 -0.00046 -0.00053 -0.00055 -0.00057 0.00022 0.00025 0.00027 0.00033 0.00036 0.00037 2.63974 2.61923 2.86408 2.63521 2.75686 2.64340 2.98909 2.63938 2.05267 2.63480 2.05021 2.05005 2.06850 2.06852 2.85347 2.64815 2.50875 2.60898 2.62842 2.05181 2.52791 2.63979 2.05038 2.04693 2.96889 2.96887 2.06495 2.08091 2.06638 2.08082 2.06496 2.06642 2.08617 1.92238 2.27464 2.16083 1.89149 2.23087 2.01689 2.09219 2.17411 2.12069 2.09344 2.06906 2.12062 2.07941 2.08315 2.06118 2.11897 2.10303 1.95099 1.95084 1.79154 1.87074 1.95071 1.95056 1.90741 2.18387 2.19191 1.91195 2.31158 2.05965 2.09713 2.15764 2.02841 2.04973 2.12648 2.10698 2.08931 2.08657 2.10730 2.01813 2.06651 2.06716 2.13809 1.98951 1.86308 1.96645 1.87377 1.91225 1.85039 1.86415 1.98934 1.96568 1.87403 1.85045 1.91193 0.00052 3.14096 -3.14059 -0.00015 -0.00042 3.14159 3.14058 -0.00060 -2.09291 2.09325 0.00030 1.04924 -1.04778 -3.14074 -0.00021 3.14044 -3.14041 0.00023 -0.00008 -3.14107 3.14030 -0.00069 -0.00018 3.14125 -3.14078 0.00066 -1.65408 1.64523 1.48647 -1.49740 0.00026 -3.14152 -3.14117 0.00023 0.00005 3.14123 -3.14136 -0.00018 -0.00034 3.14066 2.09305 -1.04913 -2.09349 1.04751 0.00027 -3.14082 3.14126 0.00016 3.14075 -0.00014 -3.14106 0.00035 -0.00009 3.14131 3.14141 0.00008 -0.00001 -3.14134 0.00006 -3.14137 0.00002 3.14136 -3.14139 -0.00005 2.87027 -1.34721 0.67696 -0.43582 1.62988 -2.62914 1.34526 -2.87129 -0.67921 -1.63177 0.43486 2.62694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001031 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.547141e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 22 22 23 23 23 27 27 27 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 23 27 24 25 26 28 29 30 1.3969 1.386 1.5156 1.3945 1.4589 1.3988 1.5818 1.3967 1.0862 1.3943 1.0849 1.0848 1.0946 1.0946 1.51 1.4013 1.3276 1.3806 1.3909 1.0858 1.3377 1.3969 1.085 1.0832 1.5711 1.5711 1.0927 1.1012 1.0935 1.1011 1.0927 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 3 3 23 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 23 27 27 24 25 26 25 26 26 28 29 30 29 30 30 119.5287 110.144 130.3274 123.8064 108.3746 127.819 115.5595 119.8744 124.5661 121.506 119.9456 118.5484 121.5024 119.1417 119.3559 118.0971 121.4081 120.4948 111.7828 111.7757 102.648 107.1844 111.7672 111.7601 109.2868 125.1263 125.5869 109.5467 132.4442 118.009 120.157 123.6231 116.2199 117.4409 121.8383 120.7209 119.7089 119.5511 120.74 115.6311 118.4003 118.4389 122.507 113.9923 106.7488 112.6672 107.3581 109.5624 106.0205 106.8097 113.9813 112.6248 107.3712 106.0244 109.5445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 14 10 10 13 13 18 18 21 21 17 18 14 14 19 19 3 3 3 27 27 27 3 3 3 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 16 16 16 16 17 17 17 17 21 21 17 17 17 17 23 23 23 23 23 23 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 23 27 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 15 17 19 17 19 16 20 16 20 13 13 15 20 15 20 24 25 26 24 25 26 28 29 30 28 29 0.0341 179.9665 -179.939 -0.0066 -0.0262 179.9978 179.9406 -0.0353 -119.9158 119.9348 0.0154 60.1149 -60.0345 -179.9539 -0.0156 179.929 -179.9344 0.0102 -0.006 -179.9691 179.9229 -0.0401 -0.0091 179.9814 -179.9509 0.0397 -94.7722 94.2583 85.1671 -85.8023 0.0157 -179.9952 -179.9749 0.0142 0.0026 179.9788 -179.9865 -0.0103 -0.019 179.9481 119.9231 -60.1098 -119.9493 60.0179 0.0162 -179.9564 179.979 0.0065 179.9499 -0.0072 -179.9683 0.0222 -0.0034 179.9871 179.9914 0.006 -0.003 -179.9884 0.0053 -179.9893 0.0019 179.9872 -179.9887 -0.0034 164.4789 -77.1641 38.8133 -24.9406 93.4165 -150.6061 77.0649 -164.5276 -38.9316 -93.5122 24.8953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.396884 0.000000 2.462415 1.394486 0.000000 2.777062 2.363159 1.398830 0.000000 2.384413 2.731203 2.439161 1.396700 0.000000 1.386039 2.404345 2.856272 2.435146 1.394277 0.000000 3.862658 3.361831 2.157208 1.086223 2.140263 3.403653 0.000000 3.369330 3.816020 3.411020 2.145614 1.084924 2.145741 2.444143 0.000000 2.159896 3.399128 3.941006 3.416410 2.157780 1.084838 4.291444 2.476679 0.000000 1.515606 2.388837 3.731772 4.272687 3.851215 2.633839 5.358490 4.762524 2.941183 0.000000 2.174047 3.139487 4.417339 4.843981 4.281131 3.004150 5.913747 5.093266 3.068823 1.094602 0.000000 2.173963 3.139542 4.416872 4.843120 4.280273 3.003608 5.912644 5.092241 3.068209 1.094606 1.761904 0.000000 2.316113 1.458871 2.562757 3.767758 4.173042 3.627903 4.694944 5.256923 4.475561 2.379016 3.131082 3.131185 0.000000 2.362063 2.332919 3.686127 4.657835 4.674572 3.731779 5.687347 5.706905 4.295399 1.509992 2.168893 2.168808 1.401328 0.000000 4.545272 3.646234 4.403523 5.764418 6.375470 5.881033 6.536295 7.459440 6.691878 4.200865 4.786378 4.785973 2.255738 2.722531 0.000000 3.732421 3.625937 4.907891 5.983451 6.054939 5.086943 6.984317 7.086493 5.567773 2.645755 3.024604 3.024019 2.384729 1.380617 2.410776 0.000000 4.643355 4.130509 5.189031 6.447002 6.793949 6.029380 7.343770 7.867426 6.662680 3.847573 4.291275 4.290664 2.682445 2.373823 1.390898 1.396922 0.000000 5.545210 4.526518 5.072183 6.466917 7.221334 6.846383 7.128957 8.296255 7.703126 5.281865 5.856972 5.856486 3.230074 3.808218 1.085765 3.397270 2.151937 0.000000 4.323777 4.492451 5.835158 6.806988 6.704937 5.591463 7.844845 7.684447 5.888655 2.978267 3.117824 3.116988 3.388032 2.159584 3.399337 1.085013 2.162691 4.301691 0.000000 5.688623 5.213689 6.254367 7.526095 7.871402 7.073258 8.411166 8.942284 7.659662 4.780464 5.131122 5.130297 3.764393 3.367661 2.143361 2.161372 1.083185 2.470584 2.504870 0.000000 3.592647 2.473763 3.077827 4.453607 5.159439 4.833649 5.200827 6.235259 5.746045 3.666138 4.358103 4.358017 1.327574 2.427222 1.337711 2.825680 2.405123 2.061985 3.910572 3.366702 0.000000 3.895060 2.577580 1.581761 2.639957 3.921013 4.436653 2.861375 4.784236 5.521488 4.936876 5.644553 5.643769 3.084691 4.455395 4.159940 5.415216 5.279453 4.505543 6.457197 6.250480 2.885393 0.000000 4.839477 3.576618 2.708160 3.566424 4.819053 5.367206 3.607267 5.602539 6.421528 5.795333 6.667406 6.292062 3.891765 5.220780 4.574178 6.045720 5.757612 4.732658 7.087531 6.641595 3.477159 1.571063 0.000000 5.750061 4.420344 3.642743 4.578155 5.862820 6.379214 4.560359 6.652792 7.442806 6.582747 7.433642 7.109709 4.470839 5.814648 4.640214 6.456719 5.936185 4.542680 7.520788 6.705997 3.746374 2.249084 1.092722 0.000000 5.289937 4.160184 3.060943 3.497312 4.768475 5.553422 3.240780 5.375729 6.575071 6.417020 7.282934 6.863298 4.751321 6.044483 5.648680 6.978677 6.793998 5.833645 7.995827 7.703521 4.503959 2.162844 1.101166 1.767648 0.000000 4.566152 3.420748 2.880992 3.770021 4.822930 5.176714 4.009867 5.648004 6.173867 5.379926 6.351202 5.716281 3.614516 4.804781 4.311180 5.583114 5.359416 4.562119 6.574538 6.230009 3.308652 2.233390 1.093477 1.786027 1.752962 0.000000 4.837651 3.573010 2.708694 3.571976 4.823778 5.368781 3.616293 5.609147 6.423391 5.791271 6.289038 6.662980 3.884159 5.213985 4.563549 6.037678 5.748000 4.721377 7.080024 6.631794 3.466821 1.571054 2.754871 2.920798 3.240573 3.626319 0.000000 5.287426 4.156113 3.061604 3.504316 4.774099 5.554849 3.253472 5.383974 6.576777 6.411942 6.857766 7.278761 4.743381 6.036798 5.637958 6.969636 6.783649 5.822400 7.987086 7.692798 4.494080 2.163615 3.242091 3.480775 3.373559 4.208962 1.101118 0.000000 5.748800 4.417743 3.643126 4.582189 5.866510 6.380591 4.566945 6.658033 7.444471 6.579654 7.108144 7.429548 4.464850 5.809212 4.630665 6.449994 5.927775 4.531908 7.514516 6.697248 3.737585 2.248950 2.920454 2.662921 3.478624 3.839970 1.092733 1.767768 0.000000 4.562758 3.414174 2.881687 3.778898 4.830966 5.179477 4.023614 5.659197 6.177162 5.372277 5.710443 6.343094 3.600227 4.791866 4.291350 5.567809 5.341237 4.541505 6.560288 6.211569 3.289630 2.232871 3.625575 3.839208 4.207406 4.338417 1.093496 1.752984 1.785856 0.000000 0.7469690 0.5324257 0.3382747 1 -621.499086691 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.31D-14 1.08D-09 XBig12= 1.09D+02 5.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.31D-14 1.08D-09 XBig12= 1.02D+01 4.45D-01. 90 vectors produced by pass 2 Test12= 2.31D-14 1.08D-09 XBig12= 2.45D-01 8.07D-02. 90 vectors produced by pass 3 Test12= 2.31D-14 1.08D-09 XBig12= 2.51D-03 7.40D-03. 90 vectors produced by pass 4 Test12= 2.31D-14 1.08D-09 XBig12= 2.23D-05 5.44D-04. 90 vectors produced by pass 5 Test12= 2.31D-14 1.08D-09 XBig12= 1.53D-07 2.99D-05. 90 vectors produced by pass 6 Test12= 2.31D-14 1.08D-09 XBig12= 9.18D-10 2.80D-06. 44 vectors produced by pass 7 Test12= 2.31D-14 1.08D-09 XBig12= 5.20D-12 2.66D-07. 3 vectors produced by pass 8 Test12= 2.31D-14 1.08D-09 XBig12= 3.59D-14 2.67D-08. 2 vectors produced by pass 9 Test12= 2.31D-14 1.08D-09 XBig12= 2.26D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 679 with 93 vectors. Isotropic polarizability for W= 0.000000 208.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 51 52 53 54 55 56 57 58 59 60 O O O O O V V V V V -0.376895 -0.360080 -0.350349 -0.320680 -0.299069 0.013136 0.034783 0.038459 0.044953 0.048486 1.468303 1.217856 1.849852 1.176455 1.235300 1.385141 1.197844 0.121771 0.117748 0.124660 6.187773046031D+02 PT36817S 2022-11-10T15:50:17.000 -10.30323 -10.29911 -10.29840 -10.29058 -10.28887 -10.28881 -10.28779 -10.27526 -10.24385 -10.24376 -6.84515 -1.06193 -0.98172 -0.93089 -0.90274 -0.86275 -0.82875 -0.80565 -0.79653 -0.76812 -0.74737 -0.70890 -0.68559 -0.67871 -0.61854 -0.59423 -0.58191 -0.55030 -0.54924 -0.53417 -0.52615 -0.51290 -0.49882 -0.49743 -0.49130 -0.49017 -0.47716 -0.47643 -0.45931 -0.45662 -0.44799 -0.44573 -0.43128 -0.39428 -0.38036 -0.37690 -0.36008 -0.35035 -0.32068 -0.29907 0.01314 0.03478 0.03846 0.04495 0.04849 0.05727 0.05930 0.06005 0.06512 0.06836 0.07513 0.07554 0.07804 0.08089 0.09126 0.09804 0.09912 0.10354 0.10916 0.11344 0.11966 0.12527 0.12846 0.13423 0.14859 0.15118 0.15460 0.15813 0.15833 0.16206 0.16508 0.17035 0.17327 0.17413 0.17619 0.18188 0.18316 0.18408 0.19271 0.19422 0.19847 0.20039 0.20630 0.21282 0.21359 0.21828 0.21987 0.22343 0.22595 0.22815 0.23269 0.23678 0.24026 0.24204 0.24431 0.24517 0.24927 0.25487 0.25493 0.26225 0.26264 0.26725 0.26853 0.27009 0.27622 0.28338 0.29140 0.29404 0.29789 0.30096 0.30453 0.31367 0.31776 0.32266 0.32765 0.33253 0.33301 0.34196 0.34382 0.35082 0.35499 0.35751 0.36150 0.36660 0.37281 0.37362 0.37564 0.38023 0.38930 0.39010 0.39410 0.40212 0.40346 0.41120 0.41558 0.41677 0.42956 0.43347 0.44119 0.44773 0.44836 0.45088 0.47653 0.48438 0.48988 0.50025 0.50751 0.52079 0.52902 0.56435 0.56660 0.58884 0.59550 0.60671 0.61191 0.61750 0.62579 0.62853 0.63128 0.63550 0.64483 0.64717 0.65398 0.66443 0.67609 0.67868 0.69053 0.69679 0.70576 0.71042 0.71365 0.72140 0.72770 0.73393 0.74133 0.74320 0.75353 0.75710 0.76518 0.77081 0.77294 0.77645 0.78389 0.78819 0.80059 0.80607 0.81804 0.81965 0.82675 0.83522 0.85018 0.86011 0.86186 0.86257 0.86696 0.88251 0.88890 0.89266 0.89693 0.92055 0.92513 0.92840 0.93891 0.94770 0.95644 0.96651 0.98091 0.98696 0.99149 1.01050 1.02094 1.02517 1.02727 1.03936 1.04662 1.05040 1.05341 1.07907 1.09345 1.10194 1.11677 1.12110 1.12735 1.13284 1.13539 1.15812 1.16093 1.18137 1.19023 1.20011 1.20917 1.21399 1.22866 1.25446 1.28371 1.29139 1.30607 1.33184 1.35299 1.37962 1.39462 1.41462 1.43124 1.43551 1.45411 1.46518 1.47944 1.49335 1.54633 1.54999 1.57964 1.58198 1.58971 1.59511 1.60987 1.61744 1.61860 1.64831 1.65475 1.65900 1.66630 1.67835 1.69450 1.69668 1.70445 1.70596 1.71484 1.71727 1.73122 1.73190 1.76473 1.77051 1.78695 1.79035 1.81461 1.82181 1.82559 1.83387 1.84274 1.85108 1.86953 1.87594 1.87958 1.90490 1.91119 1.93910 1.94769 1.95128 1.96174 1.96990 1.98839 1.99440 1.99974 2.02193 2.02245 2.03998 2.04857 2.06061 2.06619 2.08111 2.09758 2.11817 2.13776 2.14369 2.15713 2.18501 2.18731 2.18976 2.20463 2.21211 2.23585 2.23935 2.26535 2.29300 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4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88472 0.22132 0.22039 0.19229 0.76054 0.50905 0.51018 0.47017 0.40738 0.25204 0.22645 0.30570 -0.15316 0.00381 -0.09499 0.04473 0.01081 0.01096 0.01378 0.02087 0.01655 1.10435 0.88471 0.21663 0.22375 0.20300 0.75715 0.50871 0.51792 0.48725 0.39965 0.25270 0.18149 0.28524 -0.16962 -0.02809 0.06803 -0.09796 0.01257 0.01245 0.01287 0.01887 0.01823 1.10445 0.88462 0.22141 0.22009 0.19218 0.75687 0.52012 0.51162 0.46848 0.45596 0.20649 0.20340 0.27867 -0.13763 -0.12408 0.03027 -0.07724 0.00893 0.00772 0.01176 0.01481 0.01266 1.10442 0.88473 0.21669 0.22313 0.19624 0.75148 0.50137 0.50997 0.47198 0.46747 0.22295 0.26680 0.32350 -0.22915 0.10204 0.08490 0.08666 0.00683 0.00949 0.01239 0.01698 0.01375 1.10444 0.88470 0.21567 0.22380 0.19581 0.75648 0.49968 0.51127 0.47055 0.44603 0.24342 0.24144 0.27591 0.08697 0.01019 0.02142 -0.00798 0.01211 0.00885 0.00914 0.01167 0.01686 1.10438 0.88471 0.21493 0.22802 0.19753 0.75118 0.49793 0.52057 0.47605 0.47364 0.28827 0.16848 0.30457 0.03428 0.10539 -0.12056 0.05079 0.00695 0.00999 0.01141 0.01639 0.01354 0.27301 0.49731 0.03814 -0.07947 0.00507 0.01126 0.00815 0.27254 0.49547 0.02787 -0.04132 0.00810 0.01118 0.00515 0.27182 0.49645 0.03479 -0.04346 0.01186 0.00451 0.00851 1.10429 0.88498 0.21423 0.20651 0.21914 0.74194 0.52183 0.51284 0.52811 0.36881 0.26214 0.19964 0.31832 0.30495 0.01342 -0.05601 0.05358 0.01499 0.00677 0.01022 0.01200 0.01397 0.26811 0.47631 0.00687 0.00228 0.00474 0.00479 0.01339 0.26811 0.47628 0.00684 0.00221 0.01103 0.00659 0.00531 1.10448 0.88462 0.21423 0.22509 0.19492 0.76867 0.48975 0.52761 0.47007 0.36777 0.08214 0.21998 0.22955 0.24757 0.11835 0.50970 0.19831 0.01630 0.01918 0.01524 0.02361 0.02979 1.10439 0.88472 0.20926 0.23260 0.19664 0.75762 0.49876 0.52225 0.47809 0.42883 0.29131 0.22190 0.31164 -0.49374 -0.10109 0.43980 0.00152 0.01081 0.00891 0.01435 0.01616 0.02078 1.10451 0.88463 0.21573 0.21850 0.19579 0.76116 0.50208 0.49331 0.46959 0.46517 0.26258 0.13213 0.27191 -0.42956 0.06798 -0.04162 0.06258 0.01060 0.00959 0.02000 0.02276 0.02236 1.10445 0.88464 0.21584 0.22813 0.19167 0.75846 0.50280 0.51783 0.46365 0.46470 0.20709 0.21534 0.28992 -0.61230 0.04042 0.04273 0.06053 0.00677 0.00945 0.01308 0.01490 0.01628 1.10438 0.88472 0.21747 0.22459 0.19893 0.75181 0.50426 0.51259 0.47845 0.46427 0.22791 0.28008 0.28630 0.20556 0.00601 0.10790 -0.01078 0.00978 0.00965 0.00830 0.01299 0.01431 0.27392 0.49374 0.02785 -0.06497 0.01201 0.00398 0.00695 0.27132 0.49480 0.02309 -0.05409 0.00685 0.00872 0.00903 0.27144 0.49177 0.01958 -0.04696 0.00629 0.01296 0.00547 1.09560 0.89551 0.25161 0.26585 0.25247 0.88327 0.57134 0.59593 0.57108 0.79035 0.33284 0.34662 0.44162 -0.15065 -0.07919 -0.14071 -0.08211 0.00530 0.00720 0.00618 0.01111 0.00591 1.13292 0.85370 0.20446 0.04833 0.19575 0.66700 0.42820 0.12360 0.40860 0.38039 0.06006 0.04977 0.05880 0.24806 0.08060 -0.00956 0.07481 0.02915 0.03870 0.01575 0.01904 0.01613 1.10421 0.88493 0.21403 0.20857 0.22818 0.72602 0.50379 0.49922 0.54048 0.50408 0.36450 0.35584 0.35935 0.12908 0.02304 0.00520 -0.03100 0.00538 0.00734 0.00457 0.00462 0.00897 0.26959 0.48300 0.06029 0.00765 0.01081 0.00552 0.00753 0.26284 0.48653 0.05190 -0.01164 0.00615 0.00973 0.00892 0.26799 0.47893 0.05412 -0.02169 0.00853 0.00925 0.00640 1.10421 0.88492 0.22444 0.20993 0.21640 0.72603 0.52948 0.50362 0.51038 0.50401 0.34867 0.36199 0.36910 0.12997 -0.01059 0.00712 0.00159 0.01031 0.00688 0.00165 0.00963 0.00240 0.26288 0.48654 0.05183 -0.01161 0.00627 0.01289 0.00564 0.26959 0.48305 0.06034 0.00765 0.01108 0.00594 0.00684 0.26798 0.47882 0.05402 -0.02156 0.00575 0.00583 0.01260 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 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H 0.061965 0.130117 0.228429 -0.244637 -0.238429 -0.238450 0.246531 0.221016 0.215533 -0.456675 0.223508 0.223626 -0.956917 -0.055512 0.278212 0.363612 -0.499483 0.246526 0.240284 0.239435 0.122845 -0.124269 -0.650375 0.155606 0.185562 0.196471 -0.652166 0.185570 0.155504 0.196560 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 27 C C C C C C C C C C C C N B C C 0.061965 0.130117 0.228429 0.001894 -0.017413 -0.022917 -0.009541 -0.956917 -0.055512 0.524739 0.603896 -0.260048 0.122845 -0.124269 -0.112736 -0.114532 -0.00000 208.845 -36.981 248.440 39.503 32.902 169.419 202.183 -26.300 225.239 35.833 26.282 169.715 -5.1304 -0.0003 -0.0002 0.0004 5.5007 17.8807 39.5477 69.5744 85.0830 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3133 69.5556 85.0441 88.1606 101.5063 116.2779 151.6392 217.9799 241.5757 252.1080 257.5728 330.3899 409.9870 414.8523 436.0812 474.6816 501.9848 552.4633 557.6272 566.4452 585.8557 648.0910 666.9640 680.3045 749.8073 768.9758 791.1868 801.1107 805.0442 828.7782 863.2976 870.9581 921.2912 923.2273 934.9491 954.7621 988.2322 1008.0527 1013.8547 1048.3761 1076.5359 1093.5865 1115.5222 1138.9556 1142.0178 1173.5424 1197.3275 1204.8706 1210.2686 1264.8286 1280.7366 1290.8193 1325.8464 1330.0346 1331.6969 1337.2724 1384.2383 1439.8430 1447.6152 1448.9510 1451.7808 1464.8345 1472.6671 1480.6385 1520.2380 1530.0775 1646.5846 1659.2886 1669.2452 1676.1572 3008.9933 3011.1371 3058.9711 3086.9697 3088.3559 3097.9343 3127.9351 3129.8773 3169.2952 3180.9712 3185.7313 3191.9233 3202.1074 3218.1934 2.9334 1.5198 1.9611 2.5673 2.9082 1.2233 4.1287 4.0154 2.2055 2.6089 3.7428 4.0173 3.5921 2.9006 3.7822 2.9153 3.5278 4.1865 3.4994 5.3328 3.2862 6.5885 1.2313 6.3976 3.8818 3.5026 1.2246 3.2435 1.4095 3.5852 5.1113 1.4109 2.2383 1.5029 2.6176 1.6288 1.5351 1.3404 1.4064 5.8969 2.3209 2.5309 2.0939 1.5475 2.8012 1.1414 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