Gaussian 16 GINC-IRENE5851 PENASFRA me_naphtoxanthene_h2 ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 305.05249999999984 0 1 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.1446,1.6371,1.2048;-.9137,1.8322,1.8881;-.0945,2.913,1.6776;-.4778,3.9202,.7667;-1.7041,3.779,.0865;-2.5036,2.6383,.3104;-.5971,1.0765,2.5987;.8447,3.0061,2.2119;-2.1318,4.7778,-.8336;-3.6954,2.5135,-.3414;-3.3786,4.5975,-1.4997;-4.1378,3.4515,-1.2302;-3.8259,5.549,-2.4402;-5.3548,3.214,-1.863;-5.0481,5.3076,-3.0894;-5.7836,4.1787,-2.8002;-5.4176,6.0204,-3.8184;-6.7267,4.0269,-3.31;-2.9834,.3316,1.464;-6.0744,2.0345,-1.5897;-2.9953,-.3126,2.9022;-3.9524,-.0043,3.351;-3.0241,-1.4066,2.8728;-2.2117,.0102,3.5911;-3.7858,-.4142,.3345;-3.0876,-1.169,-.0621;-4.6365,-.979,.7301;-4.1119,.1983,-.5052;-6.5571,1.8882,-.2208;-7.408,2.5571,-.0155;-6.8815,.8564,-.0665;-5.7611,2.0998,.4899;-7.0753,1.6443,-2.5629;-7.3808,.617,-2.3521;-7.9795,2.2753,-2.5381;-6.6551,1.6725,-3.5698;-3.0033,6.6977,-2.6791;-3.3443,7.4366,-3.3965;-1.8215,6.8683,-2.0296;-1.2139,7.746,-2.2245;-1.3485,5.9017,-1.0845;-.1089,6.0303,-.3877;.308,5.0842,.4984;.506,6.9043,-.5772;1.253,5.2012,1.018;-5.3802,1.3194,-1.6703;-3.8704,1.097,1.3234; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_naphtoxanthene_h2.log nprocshared=128 mem=30GB chk=me_naphtoxanthene_h2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_naphtoxanthene_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4213 1.3896 1.5733 1.3724 1.0845 1.4111 1.0845 1.4094 1.4298 1.4109 1.4238 1.3641 1.425 1.3926 1.3658 1.4008 1.4107 1.3921 1.4047 1.4329 1.4117 1.4085 1.3781 1.0845 1.0828 1.5759 1.5734 1.18 1.4588 1.4496 1.0 1.1012 1.0949 1.0922 1.102 1.0952 1.0893 1.1016 1.0926 1.0879 1.0922 1.1029 1.0914 1.085 1.3593 1.0851 1.4322 1.4279 1.3617 1.0853 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 115.739 119.7648 124.4802 123.4561 118.1713 118.361 119.9312 120.5889 119.478 118.4517 123.5659 117.9817 119.8316 120.198 119.9681 122.5632 117.8654 119.5486 118.431 120.902 120.666 122.0844 119.1985 120.2441 120.5429 120.7592 117.5053 121.7307 117.9093 118.02 124.07 116.7926 120.0883 123.0846 120.5431 119.6165 119.8388 122.4769 118.7732 118.7498 119.5761 123.1527 80.9606 117.2309 111.6076 80.7096 115.793 116.6136 103.2107 111.9967 103.5112 103.4543 105.3127 112.5904 116.7101 105.536 106.4844 109.339 105.0641 112.4124 116.0784 105.5945 107.2986 109.628 111.685 108.9971 110.5735 108.5303 108.9835 107.9772 108.4649 113.3854 110.2778 107.7247 108.0663 108.7612 118.4059 121.343 120.251 120.1688 121.1746 118.6561 118.5431 118.2337 123.2229 121.386 118.6354 119.9785 121.2972 118.4729 120.2298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -1.4952 179.7622 177.1157 -1.6269 0.0615 -178.19 -178.4757 3.2728 34.635 -142.99 144.4178 -146.8829 35.4921 -37.1001 1.6611 -178.8485 -179.5986 -0.1081 -0.3481 179.3324 -179.8442 -0.1638 -1.0063 179.5449 179.2952 -0.1537 -179.7947 0.2847 -0.1128 179.9666 1.1594 179.3825 -179.3905 -1.1674 -179.9506 0.423 0.6013 -179.0251 179.4698 1.1638 -0.019 -178.6444 179.6083 0.9829 179.3903 -0.4124 -0.2277 179.9695 -0.5765 178.6395 -0.0092 -179.1916 178.6119 -0.5705 178.6246 -1.07 0.0179 -179.6767 -178.6575 -0.7281 0.5503 178.4798 0.527 -179.9275 -179.7985 -0.253 -179.6201 0.4346 0.7057 -179.2395 0.0072 -179.8952 -177.8546 2.243 64.265 -160.7077 -48.0678 -117.941 17.0863 129.7262 -0.5515 179.3509 179.9041 -0.1935 101.5486 -143.951 -16.2984 -80.6876 33.8129 161.4654 9.802 124.3024 -108.045 92.0668 -153.5935 -26.2642 -85.6102 28.7295 156.0588 164.7887 -80.8717 46.4576 73.4392 -166.6528 -48.1062 -63.6002 56.3078 174.8544 -174.4025 -54.4945 64.0521 166.9346 -73.4556 48.7754 -56.4045 63.2052 -174.5637 54.4337 174.0434 -63.7256 -179.9476 0.3142 0.1081 -179.63 -0.4201 179.3722 179.8379 -0.3698 0.1446 -179.9057 -179.6482 0.3015 0.1192 -179.9616 -179.8298 0.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00219 0.00272 0.00385 0.00515 0.00749 0.00910 0.01372 0.01619 0.01800 0.01810 0.01851 0.01853 0.01881 0.01904 0.01935 0.01941 0.01977 0.02063 0.02073 0.02116 0.02123 0.02133 0.02146 0.02159 0.02243 0.02252 0.02280 0.02299 0.02376 0.02671 0.03140 0.03382 0.04247 0.04596 0.04913 0.05114 0.05220 0.05311 0.05646 0.06060 0.06251 0.06325 0.06394 0.06480 0.06824 0.12643 0.13700 0.14910 0.15236 0.15547 0.15795 0.15930 0.15966 0.15995 0.16000 0.16001 0.16002 0.16008 0.16028 0.16084 0.16224 0.16376 0.16424 0.16647 0.17155 0.17277 0.18090 0.19142 0.19806 0.22335 0.22421 0.22621 0.22769 0.22992 0.23302 0.24124 0.24376 0.24536 0.24657 0.24906 0.25050 0.25364 0.25706 0.25974 0.26590 0.30452 0.31364 0.32958 0.33543 0.33587 0.33733 0.33913 0.34189 0.34245 0.34548 0.34574 0.34721 0.34832 0.35026 0.35242 0.35358 0.35388 0.35399 0.35425 0.35455 0.35458 0.35581 0.36189 0.37062 0.37249 0.38822 0.39528 0.40214 0.40446 0.40661 0.40837 0.41281 0.41905 0.42502 0.42791 0.43354 0.43686 0.44237 0.44678 0.45395 0.48286 0.48442 0.49095 0.49313 0.50408 0.51215 0.51580 0.53967 0.61207 -5.07181990e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 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1.11155 -3.07813 1.05541 -3.12447 -1.03096 -3.14028 -0.00091 -0.00011 3.13926 0.00401 -3.13430 -3.13979 0.00509 -0.00411 3.13991 3.13419 -0.00497 0.00136 -3.13916 3.14049 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000413 0.000078 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.292698e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4178 1.3761 1.6418 1.3829 1.0858 1.4083 1.0857 1.4092 1.4351 1.4024 1.4251 1.3949 1.4189 1.3919 1.3337 1.4019 1.406 1.3741 1.4199 1.4292 1.4035 1.4712 1.376 1.0836 1.084 1.6333 1.6484 1.2517 1.4908 1.4944 1.0344 1.0984 1.1013 1.0993 1.0999 1.0995 1.1003 1.0885 1.0884 1.0876 1.089 1.0888 1.0879 1.0845 1.3664 1.0855 1.4287 1.4335 1.3618 1.0849 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 113.2611 125.9057 120.8264 123.9833 117.6754 118.341 120.5598 120.2317 119.2083 117.455 124.9418 117.6031 118.9131 119.9432 121.1434 125.8261 116.0781 118.0957 118.3314 121.6218 120.0454 121.4669 118.0066 122.1958 119.7971 122.9301 116.5913 120.4786 118.586 116.7496 124.6644 120.6664 114.5613 124.7672 120.9575 119.405 119.6373 119.5103 120.6143 119.8753 111.8778 109.4775 106.7217 110.8328 109.5369 108.2465 113.3756 112.3917 104.1603 112.3669 107.4222 106.3955 111.0839 112.375 113.3126 106.1556 106.696 106.7702 111.5826 111.1992 113.7614 106.5561 106.195 107.1249 108.9851 108.4691 108.3635 110.1286 110.4357 110.4032 108.6491 108.6229 108.1278 110.7155 110.1493 110.5034 118.8721 121.0421 120.0857 119.394 122.2111 118.3947 117.7552 117.9246 124.3199 120.9199 118.8642 120.2158 121.9865 118.2233 119.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -0.16 179.6444 178.8887 -1.3069 -0.225 179.8739 -179.3277 0.7712 13.8726 -109.3932 133.6686 -167.1452 69.589 -47.3492 0.3122 -179.8947 -179.491 0.3022 -0.0809 179.7633 -179.8761 -0.032 -0.2692 179.5407 179.8749 -0.3151 -179.6438 0.2956 0.2002 -179.8604 0.4466 -179.6541 -179.3609 0.5383 -179.3951 0.1622 0.4105 179.9677 178.1896 -1.7195 -0.2563 179.4739 -179.8208 -0.0906 -179.7069 0.1161 -0.1571 179.6659 1.9573 -178.0986 -0.9212 179.1368 179.3419 -0.6001 -179.6486 0.2638 0.0769 179.9894 -179.1622 0.0546 0.7835 180.0002 0.2674 -179.8846 -179.6376 0.2105 179.8892 -0.1919 -0.2043 179.7147 -0.4335 179.6684 -179.5663 0.5356 125.2496 -105.9618 8.797 -55.5705 73.2181 -172.0231 -0.0955 179.8033 -179.9432 -0.0444 176.719 -64.517 56.6249 -60.7848 57.9792 179.1211 58.5885 177.3526 -61.5055 64.0043 -177.1725 -56.1193 -59.877 58.9461 179.9993 179.9773 -61.1995 59.8536 67.6174 -172.4756 -52.5982 -61.1839 58.7231 178.6005 -177.8656 -57.9587 61.9188 173.8684 -65.6218 54.3282 -56.8185 63.6913 -176.3587 60.4762 -179.014 -59.064 -179.9244 -0.0523 -0.0064 179.8656 0.2303 -179.5803 -179.8964 0.2929 -0.2363 179.9033 179.5741 -0.2864 0.078 -179.8604 179.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 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 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.1446,1.6371,1.2048;-.9137,1.8322,1.8881;-.0944,2.913,1.6775;-.4778,3.9202,.7667;-1.7041,3.779,.0865;-2.5036,2.6383,.3104;-.5972,1.0765,2.5987;.8447,3.006,2.2119;-2.1318,4.7778,-.8336;-3.6954,2.5135,-.3414;-3.3786,4.5975,-1.4997;-4.1378,3.4515,-1.2302;-3.8259,5.549,-2.4402;-5.3548,3.214,-1.863;-5.0481,5.3076,-3.0893;-5.7836,4.1787,-2.8002;-5.4176,6.0204,-3.8184;-6.7267,4.0269,-3.31;-2.9834,.3316,1.464;-6.0744,2.0345,-1.5897;-2.9953,-.3126,2.9022;-3.9524,-.0043,3.351;-3.0241,-1.4066,2.8728;-2.2117,.0102,3.5911;-3.7858,-.4141,.3345;-3.0876,-1.169,-.0621;-4.6365,-.979,.7301;-4.1119,.1983,-.5052;-6.5571,1.8882,-.2208;-7.408,2.5571,-.0155;-6.8815,.8564,-.0665;-5.7611,2.0998,.4899;-7.0753,1.6443,-2.5629;-7.3808,.617,-2.3521;-7.9795,2.2753,-2.5381;-6.6551,1.6725,-3.5698;-3.0033,6.6977,-2.679;-3.3443,7.4366,-3.3965;-1.8215,6.8683,-2.0296;-1.2139,7.746,-2.2245;-1.3485,5.9017,-1.0845;-.1089,6.0303,-.3877;.308,5.0842,.4984;.506,6.9043,-.5772;1.253,5.2012,1.018;-5.3802,1.3194,-1.6703;-3.8704,1.097,1.3234; 0.000000 1.421305 0.000000 2.460583 1.372436 0.000000 2.860513 2.409818 1.411058 0.000000 2.456071 2.767757 2.423291 1.409376 0.000000 1.389626 2.380465 2.783625 2.440367 1.410913 0.000000 2.156794 1.084525 2.115153 3.384813 3.852243 3.362990 0.000000 3.438591 2.138815 1.084495 2.161779 3.407487 3.868054 2.439575 0.000000 3.744257 4.191465 3.732901 2.456078 1.423824 2.454568 5.275960 4.612380 0.000000 2.358786 3.629444 4.147605 3.682311 2.397876 1.364116 4.506474 5.232035 2.795367 0.000000 4.195292 5.019887 4.870074 3.742923 2.447389 2.807224 6.076992 5.843301 1.424965 2.405133 0.000000 3.632345 4.768718 5.009352 4.195558 2.786376 2.388601 5.730347 6.072184 2.437297 1.365786 1.400828 0.000000 5.604971 6.405453 6.150470 4.913956 3.744236 4.217454 7.471172 7.065630 2.458806 3.692693 1.410726 2.441515 0.000000 4.712027 5.975232 6.348008 5.585588 4.177002 3.631039 6.863702 7.421675 3.727287 2.357840 2.439549 1.392082 2.850064 0.000000 6.351571 7.344836 7.279830 6.138503 4.858490 5.015804 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0.01307 0.27034 0.48683 0.09006 -0.00768 0.01035 0.00686 0.00614 0.27081 0.49044 0.09749 0.00263 0.00818 0.00893 0.00620 0.27288 0.49011 0.14711 -0.02319 0.00556 0.00797 0.01040 1.10438 0.88481 0.18026 0.23325 0.22327 0.74045 0.45096 0.54830 0.52914 0.53953 0.16411 0.34834 0.30863 0.06349 -0.02245 0.02984 -0.01740 0.00512 0.01553 0.01208 0.01331 0.00949 0.27147 0.47005 0.01482 0.00618 0.00716 0.00613 0.00847 0.27029 0.46952 0.00426 0.00054 0.00491 0.01067 0.00623 0.26967 0.47025 -0.01516 -0.00361 0.00310 0.00944 0.00925 1.10440 0.88478 0.23611 0.20006 0.19946 0.74310 0.55337 0.48702 0.48636 0.53170 0.35997 0.22251 0.23939 0.11018 0.00676 0.00950 -0.01337 0.00750 0.01039 0.01897 0.01117 0.00761 0.27024 0.46859 0.00311 -0.00627 0.00636 0.01069 0.00467 0.27118 0.46994 -0.00237 0.00197 0.00763 0.00445 0.00949 0.26963 0.46619 -0.00940 0.02002 0.01283 0.00415 0.00500 1.10439 0.88471 0.22926 0.21128 0.19867 0.75265 0.51769 0.49776 0.47670 0.45459 0.17335 0.25791 0.32130 0.12703 0.05502 0.05462 0.07075 0.00664 0.01119 0.00927 0.01336 0.01616 0.27148 0.49477 0.03519 -0.02198 0.00534 0.01002 0.00957 1.10445 0.88465 0.23011 0.21114 0.19323 0.75893 0.51749 0.49621 0.46715 0.45679 0.19343 0.27725 0.27271 0.02220 0.04281 0.07031 0.02450 0.01100 0.01141 0.00767 0.01109 0.01730 0.27161 0.49419 0.03181 -0.02731 0.00796 0.01098 0.00561 1.10436 0.88484 0.22474 0.21684 0.19746 0.75686 0.52279 0.50984 0.48477 0.36607 0.20014 0.25773 0.26022 -0.08966 -0.00096 -0.00914 -0.09419 0.01164 0.01445 0.01132 0.01763 0.01881 1.10440 0.88470 0.21784 0.21939 0.20157 0.75272 0.50795 0.50223 0.47907 0.45889 0.22081 0.26779 0.27563 0.02402 0.07576 0.04175 0.02481 0.01100 0.01138 0.00737 0.01215 0.01543 1.10444 0.88466 0.21981 0.21708 0.19874 0.75711 0.50808 0.50224 0.47162 0.45158 0.26457 0.19824 0.27848 0.12199 0.08251 -0.02367 0.05816 0.00983 0.01042 0.00975 0.01595 0.01239 0.27170 0.49543 0.03958 -0.02278 0.00851 0.01066 0.00571 0.27173 0.49536 0.03687 -0.02259 0.01308 0.00464 0.00689 0.25470 0.35955 -0.07039 -0.13417 0.01521 0.00919 0.01670 0.25949 0.53370 0.40303 -0.05428 0.00548 0.00275 0.00223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H H 0.089273 -0.007371 -0.290703 0.138206 0.067736 -0.295023 0.199177 0.193835 -0.031330 0.068102 0.153974 -0.223295 0.431435 -0.124215 -0.392476 -0.493630 0.209008 0.213085 -0.156148 0.113561 -0.554077 0.132907 0.126342 0.132134 -0.598405 0.137100 0.115327 0.089171 -0.364455 0.215712 0.233579 0.257064 -0.416935 0.242603 0.237722 0.231569 -0.444299 0.195618 -0.281838 0.205151 0.133441 -0.316665 -0.353988 0.191192 0.194011 0.549224 -0.152403 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 83 84 85 86 87 88 89 90 91 92 O O O O O V V V V V -0.324258 -0.317377 -0.306569 -0.286647 -0.259031 0.003121 0.004106 0.027412 0.040593 0.040826 1.378671 1.138585 1.049341 1.172673 1.408180 1.387072 1.384324 0.175922 1.305383 0.144707 1.002003255962D+03 -9.7896 6.7913 -9.3513 15.1461 -37.9538 -122.5490 -151.3204 -38.9953 49.6113 -18.3306 65.9872 -18.6079 -47.3793 -38.9953 49.6113 -18.3306 503.5889 -1280.9437 141.9600 372.5483 -172.0423 -201.6948 440.8658 -447.1097 -50.3892 99.8198 -6358.8219 -12701.7369 -2767.4442 1868.9316 311.8024 3763.1202 840.5006 -1035.9303 1575.4100 -3672.5330 -2311.3005 -2510.3631 -19.9186 12.5695 1119.2004 0 -1006.3294166 6.698E-9 1.99E-6 49.0598951,-13.834525,-35.2253701,-28.9920551,36.8847537,-13.6283413 C01 [X(C22H22B1N1O1)] -3.8515231 2.671906 -3.6790935 -0.000002034 0.000000713 -0.000002655 -0.000003520 -0.000001732 0.000002652 0.000000100 -0.000001364 0.000001647 -0.000000678 -0.000001659 0.000001362 -0.000000115 -0.000001717 0.000002218 -0.000000325 -0.000000720 -0.000000962 -0.000002642 -0.000001707 0.000001444 -0.000001421 -0.000002450 0.000002389 0.000001648 -0.000000080 0.000000558 -0.000001797 0.000000726 0.000000588 0.000001854 0.000000941 -0.000000657 -0.000000435 -0.000001912 0.000000194 0.000003233 -0.000001001 0.000000281 0.000003674 0.000000694 0.000000916 0.000001590 0.000000450 -0.000000784 0.000001524 0.000003101 -0.000003499 0.000004109 0.000001448 -0.000001286 0.000002328 0.000001654 -0.000001059 0.000000558 -0.000001844 0.000001728 0.000004227 0.000003034 0.000000184 -0.000005344 0.000000209 -0.000001080 -0.000003856 0.000000343 -0.000000343 -0.000003331 -0.000001159 0.000001464 -0.000003398 0.000000306 0.000000781 -0.000002317 -0.000001430 -0.000000815 -0.000002265 -0.000000524 0.000000321 -0.000002233 0.000000484 -0.000000224 -0.000001597 0.000001299 0.000000415 -0.000003172 0.000000943 -0.000004289 0.000001213 0.000003926 -0.000001912 -0.000000499 0.000002580 -0.000002239 -0.000000107 0.000002261 -0.000001082 -0.000000650 -0.000001169 0.000000509 0.000001061 0.000002181 -0.000001459 0.000000992 0.000001587 -0.000002467 0.000000123 0.000001510 -0.000002478 0.000002741 -0.000000207 -0.000000091 0.000004158 -0.000000068 -0.000000077 0.000003383 -0.000000964 0.000000704 0.000003594 -0.000001289 0.000001275 0.000001600 -0.000001482 0.000001569 0.000002212 -0.000001752 0.000001380 0.000000873 -0.000002037 0.000002064 0.000002176 -0.000002219 0.000002381 0.000000405 -0.000002828 0.000002839 -0.000003431 0.000001039 -0.000002995 -0.000004209 0.000001882 0.000000588 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.2608,1.6421,1.2285;-.9753,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6162;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-5.5995,1.8522,-.4079;-4.4493,.9785,1.6918; Gaussian 16 GINC-IRENE5851 PENASFRA me_naphtoxanthene_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.05249999999984 AuxInfo=1/0/N:21,25,29,33,42,39,43,37,3,15,2,16,41,4,13,1,14,9,5,11,6,12,19,20,10/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.4,24.4/rA:47nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHB4N4CHHHCHHHCHHHCHHHC3HC3HC3C3C3HHHH/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s13;s37;s37;s39;s9s39;s41;s4s42;s42;s43;s20;s19;/rC:-2.2608,1.6421,1.2285;-.9753,1.7538,1.816;-.0882,2.7795,1.5455;-.433,3.8054,.6444;-1.7038,3.7384,.039;-2.5495,2.665,.3545;-.6756,.9861,2.523;.8831,2.8041,2.0298;-2.1113,4.7541,-.874;-3.8005,2.6117,-.2602;-3.4029,4.6597,-1.4537;-4.2054,3.5664,-1.0988;-3.8915,5.6216,-2.3553;-5.4715,3.4342,-1.6162;-5.1989,5.4553,-2.8837;-5.9777,4.3806,-2.5205;-5.588,6.1877,-3.5811;-6.9746,4.2726,-2.9323;-3.3397,.4337,1.4952;-6.1982,2.2403,-1.1568;-2.9353,-.4671,2.7962;-3.6952,-1.2343,2.9972;-1.9856,-1.0063,2.654;-2.8304,.1226,3.718;-3.4578,-.5055,.1457;-2.5079,-1.0123,-.0789;-4.2113,-1.2955,.2758;-3.7289,.0545,-.7619;-7.5246,2.5517,-.5515;-8.1887,2.9275,-1.3277;-7.9304,1.638,-.1214;-7.3805,3.3031,.2215;-6.2884,1.1872,-2.2132;-6.7374,.2954,-1.7784;-6.8992,1.5664,-3.0309;-5.2808,.9684,-2.5599;-3.0192,6.7087,-2.6714;-3.3606,7.4695,-3.3647;-1.7748,6.7986,-2.114;-1.1348,7.6365,-2.372;-1.2803,5.824,-1.1937;.0122,5.8781,-.5762;.4103,4.9141,.2994;.6729,6.7047,-.8158;1.3921,4.9744,.7581;-5.5995,1.8522,-.4079;-4.4493,.9785,1.6918; me_naphtoxanthene_h2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4178 1.3761 1.6418 1.3829 1.0858 1.4083 1.0857 1.4092 1.4351 1.4024 1.4251 1.3949 1.4189 1.3919 1.3337 1.4019 1.406 1.3741 1.4199 1.4292 1.4035 1.4712 1.376 1.0836 1.084 1.6333 1.6484 1.2517 1.4908 1.4944 1.0344 1.0984 1.1013 1.0993 1.0999 1.0995 1.1003 1.0885 1.0884 1.0876 1.089 1.0888 1.0879 1.0845 1.3664 1.0855 1.4287 1.4335 1.3618 1.0849 1.0854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 113.2611 125.9057 120.8264 123.9833 117.6754 118.341 120.5598 120.2317 119.2083 117.455 124.9418 117.6031 118.9131 119.9432 121.1434 125.8261 116.0781 118.0957 118.3314 121.6218 120.0454 121.4669 118.0066 122.1958 119.7971 122.9301 116.5913 120.4786 118.586 116.7496 124.6644 120.6664 114.5613 124.7672 120.9575 119.405 119.6373 119.5103 120.6143 119.8753 111.8778 109.4775 106.7217 110.8328 109.5369 108.2465 113.3756 112.3917 104.1603 112.3669 107.4222 106.3955 111.0839 112.375 113.3126 106.1556 106.696 106.7702 111.5826 111.1992 113.7614 106.5561 106.195 107.1249 108.9851 108.4691 108.3635 110.1286 110.4357 110.4032 108.6491 108.6229 108.1278 110.7155 110.1493 110.5034 118.8721 121.0421 120.0857 119.394 122.2111 118.3947 117.7552 117.9246 124.3199 120.9199 118.8642 120.2158 121.9865 118.2233 119.7901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 45 -0.16 179.6444 178.8887 -1.3069 -0.225 179.8739 -179.3277 0.7712 13.8726 -109.3932 133.6686 -167.1452 69.589 -47.3492 0.3122 -179.8947 -179.491 0.3022 -0.0809 179.7633 -179.8761 -0.032 -0.2692 179.5407 179.8749 -0.3151 -179.6438 0.2956 0.2002 -179.8604 0.4466 -179.6541 -179.3609 0.5383 -179.3951 0.1622 0.4105 179.9677 178.1896 -1.7195 -0.2563 179.4739 -179.8208 -0.0906 -179.7069 0.1161 -0.1571 179.6659 1.9573 -178.0986 -0.9212 179.1368 179.3419 -0.6001 -179.6486 0.2638 0.0769 179.9894 -179.1622 0.0546 0.7835 -179.9998 0.2674 -179.8846 -179.6376 0.2105 179.8892 -0.1919 -0.2043 179.7147 -0.4335 179.6684 -179.5663 0.5356 125.2496 -105.9618 8.797 -55.5705 73.2181 -172.0231 -0.0955 179.8033 -179.9432 -0.0444 176.719 -64.517 56.6249 -60.7848 57.9792 179.1211 58.5885 177.3526 -61.5055 64.0043 -177.1725 -56.1193 -59.877 58.9461 179.9993 179.9773 -61.1995 59.8536 67.6174 -172.4756 -52.5982 -61.1839 58.7231 178.6005 -177.8656 -57.9587 61.9188 173.8684 -65.6218 54.3282 -56.8185 63.6913 -176.3587 60.4762 -179.014 -59.064 -179.9244 -0.0523 -0.0064 179.8656 0.2303 -179.5803 -179.8964 0.2929 -0.2363 179.9033 179.5741 -0.2864 0.078 -179.8604 179.9367 -0.0018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00196 0.00280 0.00291 0.00375 0.00520 0.00788 0.01188 0.01331 0.01439 0.01507 0.01583 0.01593 0.01672 0.01793 0.01862 0.01917 0.01970 0.02001 0.02029 0.02210 0.02226 0.02256 0.02393 0.02506 0.02549 0.02561 0.02656 0.02718 0.02758 0.02901 0.03112 0.03440 0.03621 0.03775 0.03993 0.04036 0.04055 0.04289 0.04686 0.04735 0.04790 0.04820 0.04879 0.05476 0.05847 0.09664 0.09820 0.10107 0.10366 0.11224 0.11330 0.11430 0.11498 0.11581 0.11667 0.12098 0.12232 0.12335 0.12431 0.13234 0.13815 0.13939 0.14859 0.15655 0.16317 0.16380 0.16524 0.17133 0.17669 0.18088 0.18337 0.18553 0.18859 0.19089 0.19355 0.19525 0.19679 0.19825 0.19989 0.20176 0.20814 0.20849 0.21381 0.21951 0.22712 0.22909 0.24492 0.26228 0.26541 0.28642 0.29867 0.31324 0.31679 0.31972 0.32247 0.32309 0.32366 0.32596 0.33152 0.33220 0.33447 0.35125 0.35227 0.35261 0.35321 0.35349 0.35508 0.35694 0.35737 0.35786 0.35851 0.35886 0.35968 0.36078 0.36180 0.36366 0.36553 0.36753 0.37971 0.38149 0.38967 0.40349 0.41091 0.42156 0.43923 0.44270 0.45080 0.46037 0.48265 0.50328 0.51263 0.52155 0.53127 0.59600 Angle between quadratic step and forces= 69.28 degrees. 1 2 0.00010658 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.67918 2.60036 3.10260 2.61328 2.05195 2.66129 2.05159 2.66310 2.71193 2.65018 2.69312 2.63590 2.68134 2.63040 2.52037 2.64913 2.65699 2.59667 2.68324 2.70074 2.65222 2.78017 2.60033 2.04762 2.04847 3.08648 3.11501 2.36532 2.81718 2.82403 1.95480 2.07567 2.08122 2.07737 2.07844 2.07778 2.07934 2.05698 2.05678 2.05519 2.05786 2.05744 2.05576 2.04940 2.58221 2.05126 2.69983 2.70893 2.57338 2.05024 2.05107 1.97678 2.19747 2.10882 2.16392 2.05382 2.06544 2.10416 2.09844 2.08058 2.04998 2.18065 2.05256 2.07543 2.09340 2.11435 2.19608 2.02595 2.06116 2.06527 2.12270 2.09519 2.12000 2.05960 2.13272 2.09085 2.14553 2.03490 2.10275 2.06972 2.03767 2.17580 2.10603 1.99947 2.17760 2.11111 2.08401 2.08806 2.08585 2.10512 2.09222 1.95264 1.91074 1.86264 1.93440 1.91178 1.88926 1.97878 1.96161 1.81794 1.96117 1.87487 1.85695 1.93878 1.96131 1.97768 1.85276 1.86220 1.86349 1.94748 1.94079 1.98551 1.85975 1.85345 1.86968 1.90215 1.89314 1.89130 1.92211 1.92747 1.92690 1.89629 1.89583 1.88719 1.93235 1.92247 1.92865 2.07471 2.11258 2.09589 2.08382 2.13299 2.06638 2.05522 2.05817 2.16979 2.11045 2.07457 2.09816 2.12907 2.06339 2.09073 -0.00279 3.13539 3.12220 -0.02281 -0.00393 3.13939 -3.12986 0.01346 0.24212 -1.90927 2.33296 -2.91723 1.21456 -0.82640 0.00545 -3.13975 -3.13271 0.00527 -0.00141 3.13746 -3.13943 -0.00056 -0.00470 3.13358 3.13941 -0.00550 -3.13538 0.00516 0.00349 -3.13916 0.00779 -3.13556 -3.13044 0.00940 -3.13104 0.00283 0.00716 3.14103 3.10999 -0.03001 -0.00447 3.13241 -3.13846 -0.00158 -3.13648 0.00203 -0.00274 3.13576 0.03416 -3.10841 -0.01608 3.12653 3.13011 -0.01047 -3.13546 0.00460 0.00134 3.14141 -3.12697 0.00095 0.01367 -3.14159 0.00467 -3.13958 -3.13527 0.00367 3.13966 -0.00335 -0.00357 3.13661 -0.00757 3.13581 -3.13402 0.00935 2.18602 -1.84938 0.15354 -0.96989 1.27790 -3.00237 -0.00167 3.13816 -3.14060 -0.00077 3.08433 -1.12603 0.98829 -1.06089 1.01193 3.12625 1.02256 3.09539 -1.07347 1.11709 -3.09224 -0.97947 -1.04505 1.02880 3.14158 3.14120 -1.06813 1.04464 1.18015 -3.01027 -0.91801 -1.06786 1.02491 3.11717 -3.10434 -1.01157 1.08069 3.03458 -1.14532 0.94821 -0.99167 1.11162 -3.07804 1.05551 -3.12438 -1.03086 -3.14027 -0.00091 -0.00011 3.13925 0.00402 -3.13427 -3.13979 0.00511 -0.00412 3.13990 3.13416 -0.00500 0.00136 -3.13916 3.14049 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00013 0.00002 0.00005 -0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00012 -0.00013 0.00005 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00002 -0.00007 -0.00002 -0.00008 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00006 0.00007 0.00009 0.00009 0.00008 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00018 -0.00016 -0.00017 -0.00017 -0.00016 -0.00017 -0.00016 -0.00014 -0.00015 -0.00022 -0.00020 -0.00022 -0.00021 -0.00019 -0.00021 -0.00022 -0.00020 -0.00022 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00004 0.00004 -0.00000 -0.00001 0.00000 -0.00000 2.67917 2.60036 3.10260 2.61328 2.05195 2.66129 2.05159 2.66310 2.71193 2.65018 2.69312 2.63590 2.68133 2.63040 2.52037 2.64914 2.65698 2.59667 2.68324 2.70074 2.65222 2.78017 2.60033 2.04762 2.04847 3.08647 3.11502 2.36533 2.81719 2.82403 1.95479 2.07567 2.08123 2.07738 2.07844 2.07778 2.07934 2.05698 2.05678 2.05520 2.05786 2.05745 2.05576 2.04940 2.58221 2.05126 2.69983 2.70893 2.57338 2.05024 2.05107 1.97678 2.19745 2.10883 2.16392 2.05382 2.06544 2.10416 2.09844 2.08058 2.04998 2.18064 2.05256 2.07543 2.09340 2.11435 2.19607 2.02595 2.06116 2.06527 2.12270 2.09519 2.11999 2.05960 2.13272 2.09085 2.14554 2.03490 2.10274 2.06972 2.03767 2.17580 2.10603 1.99947 2.17759 2.11110 2.08401 2.08807 2.08585 2.10511 2.09223 1.95264 1.91073 1.86264 1.93440 1.91177 1.88926 1.97879 1.96160 1.81795 1.96117 1.87487 1.85694 1.93878 1.96133 1.97767 1.85276 1.86220 1.86349 1.94749 1.94080 1.98550 1.85976 1.85345 1.86969 1.90215 1.89314 1.89130 1.92212 1.92746 1.92689 1.89628 1.89583 1.88719 1.93237 1.92247 1.92863 2.07471 2.11258 2.09589 2.08382 2.13299 2.06638 2.05522 2.05817 2.16979 2.11045 2.07457 2.09816 2.12907 2.06338 2.09073 -0.00280 3.13539 3.12219 -0.02280 -0.00391 3.13942 -3.12985 0.01348 0.24210 -1.90930 2.33293 -2.91725 1.21454 -0.82642 0.00545 -3.13975 -3.13272 0.00527 -0.00141 3.13747 -3.13943 -0.00055 -0.00470 3.13360 3.13940 -0.00548 -3.13540 0.00514 0.00348 -3.13917 0.00779 -3.13558 -3.13048 0.00934 -3.13108 0.00282 0.00715 3.14105 3.11011 -0.02989 -0.00445 3.13246 -3.13848 -0.00157 -3.13651 0.00202 -0.00273 3.13579 0.03404 -3.10854 -0.01603 3.12658 3.13012 -0.01045 -3.13549 0.00458 0.00134 3.14141 -3.12698 0.00088 0.01365 3.14152 0.00465 -3.13958 -3.13529 0.00366 3.13967 -0.00333 -0.00355 3.13664 -0.00757 3.13581 -3.13396 0.00941 2.18611 -1.84929 0.15362 -0.96986 1.27793 -3.00235 -0.00165 3.13818 -3.14060 -0.00077 3.08432 -1.12604 0.98829 -1.06090 1.01192 3.12625 1.02256 3.09539 -1.07347 1.11703 -3.09229 -0.97951 -1.04511 1.02875 3.14153 3.14114 -1.06818 1.04459 1.17997 -3.01043 -0.91818 -1.06804 1.02475 3.11700 -3.10450 -1.01171 1.08054 3.03436 -1.14552 0.94799 -0.99188 1.11143 -3.07825 1.05529 -3.12459 -1.03108 -3.14028 -0.00091 -0.00011 3.13926 0.00400 -3.13431 -3.13979 0.00508 -0.00411 3.13992 3.13420 -0.00496 0.00136 -3.13916 3.14049 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000696 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.599263e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 19 20 20 20 21 21 21 25 25 25 29 29 29 33 33 33 37 37 39 39 41 42 42 43 2 6 19 3 7 4 8 5 43 6 9 10 11 41 12 12 13 14 15 37 16 20 16 17 18 21 25 47 29 33 46 22 23 24 26 27 28 30 31 32 34 35 36 38 39 40 41 42 43 44 45 1.4178 1.3761 1.6418 1.3829 1.0858 1.4083 1.0857 1.4092 1.4351 1.4024 1.4251 1.3949 1.4189 1.3919 1.3337 1.4019 1.406 1.3741 1.4199 1.4292 1.4035 1.4712 1.376 1.0836 1.084 1.6333 1.6484 1.2517 1.4908 1.4944 1.0344 1.0984 1.1013 1.0993 1.0999 1.0995 1.1003 1.0885 1.0884 1.0876 1.089 1.0888 1.0879 1.0845 1.3664 1.0855 1.4287 1.4335 1.3618 1.0849 1.0854 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 21 21 25 14 14 14 29 29 33 19 19 19 22 22 23 19 19 19 26 26 27 20 20 20 30 30 31 20 20 20 34 34 35 13 13 38 37 37 40 9 9 39 41 41 43 4 4 42 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 33 33 33 37 37 37 39 39 39 41 41 41 42 42 42 43 43 43 6 19 19 3 7 7 4 8 8 5 43 43 6 9 9 5 10 10 11 41 41 12 12 13 13 11 14 14 15 37 37 16 20 20 16 17 17 15 18 18 21 25 47 25 47 47 29 33 46 33 46 46 22 23 24 23 24 24 26 27 28 27 28 28 30 31 32 31 32 32 34 35 36 35 36 36 38 39 39 40 41 41 39 42 42 43 44 44 42 45 45 113.2611 125.9057 120.8264 123.9833 117.6754 118.341 120.5598 120.2317 119.2083 117.455 124.9418 117.6031 118.9131 119.9432 121.1434 125.8261 116.0781 118.0957 118.3314 121.6218 120.0454 121.4669 118.0066 122.1958 119.7971 122.9301 116.5913 120.4786 118.586 116.7496 124.6644 120.6664 114.5613 124.7672 120.9575 119.405 119.6373 119.5103 120.6143 119.8753 111.8778 109.4775 106.7217 110.8328 109.5369 108.2465 113.3756 112.3917 104.1603 112.3669 107.4222 106.3955 111.0839 112.375 113.3126 106.1556 106.696 106.7702 111.5826 111.1992 113.7614 106.5561 106.195 107.1249 108.9851 108.4691 108.3635 110.1286 110.4357 110.4032 108.6491 108.6229 108.1278 110.7155 110.1493 110.5034 118.8721 121.0421 120.0857 119.394 122.2111 118.3947 117.7552 117.9246 124.3199 120.9199 118.8642 120.2158 121.9865 118.2233 119.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 6 6 19 19 2 2 19 19 2 2 2 6 6 6 1 1 7 7 2 2 8 8 3 3 43 43 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 41 41 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 37 37 11 11 15 15 12 12 20 20 12 12 12 16 16 16 13 13 17 17 1 1 1 25 25 25 47 47 47 1 1 1 21 21 21 47 47 47 14 14 14 33 33 33 46 46 46 14 14 14 29 29 29 46 46 46 13 13 38 38 37 37 40 40 9 9 39 39 41 41 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 37 37 37 37 39 39 39 39 41 41 41 41 42 42 42 2 2 2 2 6 6 6 6 19 19 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 43 43 43 43 6 6 6 6 9 9 9 9 10 10 11 11 11 11 41 41 41 41 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 37 37 37 37 16 16 16 16 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 29 29 29 33 33 33 33 33 33 33 33 33 39 39 39 39 41 41 41 41 42 42 42 42 43 43 43 3 7 3 7 5 10 5 10 21 25 47 21 25 47 4 8 4 8 5 43 5 43 6 9 6 9 42 45 42 45 1 10 1 10 11 41 11 41 12 12 12 13 12 13 39 42 39 42 11 14 10 14 10 14 15 37 15 37 16 20 16 20 16 17 16 17 38 39 38 39 15 18 15 18 29 33 46 29 33 46 14 18 14 18 22 23 24 22 23 24 22 23 24 26 27 28 26 27 28 26 27 28 30 31 32 30 31 32 30 31 32 34 35 36 34 35 36 34 35 36 40 41 40 41 9 42 9 42 43 44 43 44 4 45 4 -0.16 179.6444 178.8887 -1.3069 -0.225 179.8739 -179.3277 0.7712 13.8726 -109.3932 133.6686 -167.1452 69.589 -47.3492 0.3122 -179.8947 -179.491 0.3022 -0.0809 179.7633 -179.8761 -0.032 -0.2692 179.5407 179.8749 -0.3151 -179.6438 0.2956 0.2002 -179.8604 0.4466 -179.6541 -179.3609 0.5383 -179.3951 0.1622 0.4105 179.9677 178.1896 -1.7195 -0.2563 179.4739 -179.8208 -0.0906 -179.7069 0.1161 -0.1571 179.6659 1.9573 -178.0986 -0.9212 179.1368 179.3419 -0.6001 -179.6486 0.2638 0.0769 179.9894 -179.1622 0.0546 0.7835 180.0002 0.2674 -179.8846 -179.6376 0.2105 179.8892 -0.1919 -0.2043 179.7147 -0.4335 179.6684 -179.5663 0.5356 125.2496 -105.9618 8.797 -55.5705 73.2181 -172.0231 -0.0955 179.8033 -179.9432 -0.0444 176.719 -64.517 56.6249 -60.7848 57.9792 179.1211 58.5885 177.3526 -61.5055 64.0043 -177.1725 -56.1193 -59.877 58.9461 179.9993 179.9773 -61.1995 59.8536 67.6174 -172.4756 -52.5982 -61.1839 58.7231 178.6005 -177.8656 -57.9587 61.9188 173.8684 -65.6218 54.3282 -56.8185 63.6913 -176.3587 60.4762 -179.014 -59.064 -179.9244 -0.0523 -0.0064 179.8656 0.2303 -179.5803 -179.8964 0.2929 -0.2363 179.9033 179.5741 -0.2864 0.078 -179.8604 179.9367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.417758 0.000000 2.472687 1.382889 0.000000 2.891621 2.424058 1.408296 0.000000 2.473743 2.761791 2.408179 1.409250 0.000000 1.376053 2.333340 2.736685 2.421531 1.402413 0.000000 2.149219 1.085844 2.125351 3.396584 3.847501 3.321600 0.000000 3.446225 2.145430 1.085656 2.157344 3.395386 3.822144 2.445053 0.000000 3.758537 4.186678 3.720943 2.453961 1.425137 2.462740 5.272441 4.604406 0.000000 2.350889 3.609431 4.131522 3.685498 2.398936 1.394860 4.489283 5.216998 2.796415 0.000000 4.195694 5.002843 4.849458 3.735226 2.442045 2.824241 6.062005 5.826470 1.418902 2.403502 0.000000 3.591747 4.713327 4.956109 4.162561 2.753562 2.380480 5.677641 6.021847 2.417965 1.333723 1.401862 0.000000 5.598075 6.392491 6.144789 4.925209 3.750292 4.229063 7.458424 7.068527 2.473074 3.668423 1.406017 2.429205 0.000000 4.648891 5.900801 6.277322 5.534841 4.126446 3.607408 6.791696 7.353341 3.685684 2.303835 2.409869 1.374100 2.797778 0.000000 6.331067 7.323054 7.272999 6.154921 4.868785 5.028979 8.346668 8.256029 3.750212 4.113949 2.429713 2.782203 1.419910 2.401222 0.000000 5.947241 7.122485 7.333645 6.410251 5.022906 4.791831 8.066772 8.382242 4.219017 3.602593 2.801031 2.413546 2.433054 1.403494 1.376037 0.000000 7.406995 8.370460 8.254970 7.078368 5.847230 6.093427 9.404689 9.208981 4.633688 5.197230 3.411021 3.865750 2.168186 3.384687 1.083554 2.131243 0.000000 6.815529 8.054967 8.348813 7.470189 6.074138 5.741868 8.957650 9.408674 5.302917 4.469239 3.885035 3.395416 3.414474 2.166661 2.134138 1.084004 2.451821 0.000000 1.641824 2.726868 4.009706 4.532220 3.964557 2.627650 2.908464 4.872085 5.078126 2.834969 5.153495 4.158360 6.484173 4.819518 6.917166 6.217929 7.995672 6.895773 0.000000 4.642292 6.029353 6.702655 6.239512 4.886088 3.972134 6.753800 7.785757 4.806478 2.586727 3.708825 2.394410 4.265027 1.471204 3.783777 2.547380 4.672377 2.808055 4.297419 0.000000 2.713246 3.120010 4.495646 5.398698 5.177369 3.990135 2.700493 5.086143 6.435034 4.423650 6.675619 5.749200 8.032686 6.412572 8.512314 7.811763 9.591235 8.461428 1.633296 5.796784 0.000000 3.668814 4.209697 5.588284 6.447980 6.119228 4.847877 3.777966 6.181114 7.304503 5.041173 7.391567 6.331254 8.700079 6.799520 9.033115 8.196496 10.096649 8.731516 2.272634 5.966074 1.098397 0.000000 3.020256 3.056231 4.377337 5.440689 5.424914 4.368555 2.388008 4.810230 6.756013 4.987550 7.140354 6.318274 8.523717 7.078384 9.096315 8.469411 10.178693 9.163138 2.291308 6.542843 1.101337 1.758582 0.000000 2.971747 3.117569 4.392983 5.362578 5.280010 4.225670 2.610849 4.881652 6.561542 4.791925 6.903578 6.078834 8.261347 6.811434 8.810795 8.182641 9.882610 8.866993 2.301570 6.292129 1.099298 1.763158 1.766367 0.000000 2.686558 3.749262 4.909691 5.289775 4.593288 3.304668 3.951863 5.774707 5.524076 3.162072 5.407354 4.322957 6.632005 4.762344 6.909330 6.109994 7.951357 6.683667 1.648394 4.092161 2.701825 2.952798 2.951269 3.681008 0.000000 2.969228 3.686540 4.782419 5.295129 4.819697 3.703018 3.757750 5.523651 5.834394 3.851857 5.904410 4.988648 7.148738 5.560356 7.545713 6.861814 8.578544 7.484884 2.293622 5.035902 2.957418 3.304808 2.782381 3.976002 1.099863 0.000000 3.652702 4.705557 5.934523 6.358544 5.628872 4.295830 4.770448 6.770334 6.506132 3.965143 6.253719 5.052542 7.407514 5.247644 7.518714 6.569461 8.530454 6.995087 2.288433 4.301446 2.943986 2.770632 3.270093 3.970783 1.099513 1.762902 0.000000 2.938957 4.137067 5.099467 5.187453 4.279402 3.074435 4.580522 6.051851 4.971406 2.606883 4.668197 3.560062 5.792868 3.897247 5.985893 5.183116 7.001366 5.747794 2.321554 3.321342 3.682653 3.974072 3.979043 4.569632 1.100340 1.759411 1.769791 0.000000 5.630534 7.009567 7.729708 7.300116 5.969742 5.058175 7.668905 8.798625 5.853045 3.735955 4.716540 3.513655 5.086962 2.475333 4.390781 3.100757 5.113617 2.988646 5.117369 1.490790 6.432807 6.449117 7.322181 6.794445 5.135256 6.171931 5.144241 4.548318 0.000000 6.582261 7.955688 8.596203 8.050469 6.676723 5.890609 8.662780 9.673969 6.362161 4.527222 5.091172 4.040637 5.174921 2.778983 4.213037 2.902152 4.740243 2.420246 6.140024 2.112612 7.491827 7.497799 8.355038 7.876445 6.028020 7.025158 6.018665 5.335109 1.088509 0.000000 5.828088 7.220778 8.098231 7.841854 6.573254 5.498694 7.749186 9.146887 6.643693 4.245426 5.603933 4.306914 6.096913 3.392154 5.446427 4.134093 6.177067 3.969336 5.013739 2.105971 6.155815 5.992692 7.073554 6.561064 4.966835 6.035665 4.753359 4.535390 1.088401 1.784620 0.000000 5.475824 6.780071 7.429991 6.978450 5.696283 4.874823 7.458010 8.473885 5.574074 3.677892 4.524167 3.448698 4.918175 2.652982 4.362758 3.263027 5.098357 3.324262 5.117008 2.104002 6.372073 6.471058 7.320734 6.560898 5.467977 6.515812 5.585195 4.985440 1.087562 1.787266 1.786826 0.000000 5.317326 6.692131 7.423352 7.021874 5.709596 4.770407 7.346843 8.488157 5.653735 3.468918 4.578338 3.352843 5.042744 2.464294 4.455697 3.223158 5.231293 3.241523 4.797345 1.494411 6.250911 6.303718 6.856760 6.947708 4.054835 4.866781 4.083289 3.152828 2.480175 2.724599 2.697164 3.405494 0.000000 5.558369 6.946120 7.837823 7.611545 6.363504 5.263400 7.464935 8.880830 6.488361 4.036817 5.501923 4.191947 6.066306 3.388317 5.496625 4.220954 6.268116 4.147929 4.720165 2.111847 5.997049 5.865324 6.627268 6.745803 3.885795 4.742110 3.623818 3.184728 2.686258 3.039241 2.443624 3.668728 1.088972 0.000000 6.297817 7.656343 8.294849 7.767388 6.413538 5.620295 8.361553 9.365203 6.143114 4.286200 4.927482 3.871638 5.093867 2.743795 4.246929 3.004904 4.835133 2.709053 5.868359 2.111350 7.334965 7.378823 7.942256 8.011679 5.121118 5.886184 5.133116 4.181447 2.740338 2.532975 3.087617 3.718298 1.088752 1.791651 0.000000 4.891445 6.188916 6.862771 6.466606 5.217433 4.339620 6.858897 7.901224 5.217203 3.190681 4.286644 3.168745 4.860423 2.647079 4.499250 3.482825 5.327047 3.731634 4.527412 2.104365 6.020796 6.184501 6.476320 6.792086 3.579917 4.215182 3.782921 2.544885 3.402247 3.716433 3.662648 4.194745 1.087864 1.784785 1.788447 0.000000 6.438425 6.990351 6.466115 5.109935 4.230652 5.072187 8.076029 7.250818 2.806308 4.817615 2.414181 3.708605 1.429169 4.224874 2.523303 3.767700 2.774459 4.652767 7.539072 5.689137 9.021780 9.781650 9.431210 9.178004 7.757031 8.160589 8.612425 6.958961 6.486328 6.544158 7.505607 6.243981 6.433071 7.466737 6.451893 6.170687 0.000000 7.500970 8.074584 7.537527 6.170017 5.315142 6.129662 9.160206 8.299122 3.890765 5.781847 3.398344 4.591502 2.171508 4.878214 2.769036 4.135598 2.578953 4.844433 8.551067 6.345952 10.056170 10.786197 10.485876 10.218727 8.713892 9.135868 9.529026 7.867135 7.031151 6.934619 8.087549 6.810189 7.026047 8.086182 6.890575 6.826308 1.084498 0.000000 6.164166 6.444725 5.691167 4.285826 3.742314 4.876421 7.516362 6.339670 2.414723 5.006991 2.767942 4.169566 2.433882 5.023202 3.757792 4.865826 4.131048 5.838530 7.482411 6.423434 8.845713 9.712870 9.148428 8.927205 7.828639 8.104853 8.784205 7.150445 7.316877 7.532648 8.276067 7.006872 7.202093 8.187250 7.380785 6.817717 1.366448 2.128159 0.000000 7.082578 7.222957 6.327074 4.926266 4.618585 5.843792 8.270425 6.840991 3.392020 6.067458 3.853423 5.255010 3.414592 6.085867 4.640718 5.837539 4.836504 6.762674 8.467365 7.498910 9.778530 10.680589 10.033998 9.819425 8.833232 9.052317 9.811032 8.173591 8.366493 8.545301 9.339565 8.032003 8.257021 9.253799 8.396950 7.854125 2.121662 2.442880 1.085482 0.000000 4.931169 5.071371 4.265393 2.858591 2.459411 3.739895 6.130743 4.918492 1.391949 4.188289 2.434861 3.696211 2.865016 4.843127 4.283334 5.090122 4.938351 6.152621 6.366066 6.085237 7.631299 8.556637 7.871170 7.683364 6.826261 7.034546 7.838260 6.282442 7.078906 7.492193 7.930718 6.750558 6.900763 7.790196 7.285214 6.437921 2.447358 3.427553 1.428688 2.166652 0.000000 5.134870 4.869142 3.756745 2.446294 2.810987 4.213348 5.831878 4.123024 2.421022 5.030515 3.730621 4.837932 4.297650 6.093089 5.714784 6.473197 6.362938 7.546194 6.720701 7.220833 7.766788 8.780742 7.862597 7.723125 7.301541 7.353642 8.368136 6.924222 8.238236 8.747882 9.015029 7.868884 8.023884 8.841356 8.507893 7.487062 3.777406 4.656600 2.530908 2.762627 1.433503 0.000000 4.324768 3.769366 2.521477 1.435090 2.433023 3.717734 4.642576 2.769484 2.785786 4.831644 4.204562 5.007598 5.104218 6.360443 6.472064 7.003085 7.256643 8.086559 5.963776 7.276145 6.810637 7.870002 6.807018 6.719196 6.660159 6.616723 7.740782 6.471080 8.322666 8.974201 8.970909 7.956011 8.066958 8.760105 8.702098 7.492151 4.879235 5.845932 3.761683 4.115159 2.432182 1.361777 0.000000 6.197957 5.844206 4.643464 3.429434 3.895926 5.298289 6.757864 4.832782 3.399995 6.088716 4.604477 5.807498 4.937308 7.006493 6.349434 7.248351 6.863882 8.299398 7.795305 8.201194 8.803411 9.830932 8.863725 8.726505 8.365010 8.379252 9.436667 7.975176 9.193238 9.646604 10.008531 8.803653 8.991983 9.844715 9.415190 8.449443 4.132177 4.832314 2.772302 2.560820 2.175683 1.084942 2.125703 0.000000 4.966808 4.134852 2.762087 2.170428 3.410254 4.586109 4.826782 2.566450 3.871163 5.795041 5.289915 6.063261 6.166719 7.424225 7.545536 8.088051 8.307936 9.171380 6.599396 8.291912 7.245081 8.333286 7.125478 7.080330 7.343455 7.193846 8.422822 7.262291 9.332302 10.016601 9.940569 8.946542 9.064360 9.716825 9.732269 8.460789 5.850488 6.768375 4.648207 4.823781 3.416635 2.121589 1.085380 2.447029 0.000000 3.724058 5.132059 5.920276 5.622687 4.351279 3.247226 5.795245 6.990893 4.561340 1.958343 3.714943 2.315035 4.573638 1.994768 4.390069 3.316517 5.372697 3.757930 3.277198 1.034434 4.768925 4.974661 5.532249 5.261392 3.232887 4.227455 3.507471 2.618363 2.053281 2.950656 2.358196 2.381908 2.043529 2.365766 2.941263 2.348167 5.946991 6.731233 6.481182 7.566325 5.920152 6.908524 6.781815 7.940788 7.745355 0.000000 2.333417 3.561596 4.720620 5.021843 4.229252 2.870932 3.864198 5.646420 5.128780 2.626484 4.953790 3.813667 6.184509 4.244729 6.445037 5.626161 7.498987 6.213695 1.251676 3.572847 2.366784 2.677594 3.306840 2.731147 2.361341 3.296681 2.689454 2.719084 4.118764 5.186398 3.979987 4.019636 4.321434 4.212433 5.352656 4.332278 7.342805 8.299749 7.450498 8.475177 6.468978 7.003947 6.406530 8.081713 7.138753 2.548472 0.000000 0.2644619 0.2559368 0.1363385 1 -1006.32941655 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111111111111111 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.25D-14 1.00D-09 XBig12= 1.99D+02 5.53D+00. AX will form 46 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.25D-14 1.00D-09 XBig12= 1.82D+01 4.01D-01. 141 vectors produced by pass 2 Test12= 5.25D-14 1.00D-09 XBig12= 5.85D-01 1.01D-01. 141 vectors produced by pass 3 Test12= 5.25D-14 1.00D-09 XBig12= 6.59D-03 7.21D-03. 141 vectors produced by pass 4 Test12= 5.25D-14 1.00D-09 XBig12= 6.16D-05 7.13D-04. 141 vectors produced by pass 5 Test12= 5.25D-14 1.00D-09 XBig12= 4.98D-07 5.32D-05. 140 vectors produced by pass 6 Test12= 5.25D-14 1.00D-09 XBig12= 3.73D-09 3.10D-06. 70 vectors produced by pass 7 Test12= 5.25D-14 1.00D-09 XBig12= 2.33D-11 2.61D-07. 3 vectors produced by pass 8 Test12= 5.25D-14 1.00D-09 XBig12= 1.48D-13 2.15D-08. 3 vectors produced by pass 9 Test12= 5.25D-14 1.00D-09 XBig12= 9.10D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1062 with 144 vectors. Isotropic polarizability for W= 0.000000 352.40 Bohr**3. 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0.00742 0.00688 0.01140 0.01047 0.01498 0.01636 1.10439 0.88470 0.22287 0.21901 0.19745 0.75178 0.50845 0.50536 0.47571 0.46518 0.26570 0.20368 0.29678 0.07382 0.03848 -0.02854 0.04842 0.00802 0.01026 0.01096 0.01701 0.01122 1.10438 0.88483 0.22100 0.21710 0.19983 0.75787 0.51706 0.51104 0.48693 0.35259 0.23167 0.19264 0.28409 -0.01380 -0.00301 -0.15187 -0.00498 0.01285 0.01370 0.01168 0.01877 0.01743 1.10430 0.88477 0.22900 0.21687 0.20113 0.75399 0.52721 0.51035 0.49179 0.34462 0.22834 0.20882 0.30765 -0.10621 -0.04267 0.06982 -0.06938 0.01124 0.01417 0.01147 0.01669 0.01829 1.10458 0.88446 0.17379 0.24074 0.20688 0.75992 0.43804 0.53853 0.49404 0.45554 0.03180 0.26383 0.24471 0.23326 0.11534 0.05897 -0.06178 0.01717 0.02685 0.01332 0.03098 0.02407 0.27337 0.48617 0.04992 -0.03310 0.00484 0.01025 0.00937 0.27208 0.49698 0.04634 -0.03404 0.01264 0.00475 0.00743 1.10434 0.88475 0.22451 0.22119 0.19775 0.75849 0.52040 0.51514 0.48452 0.35975 0.24662 0.23610 0.30391 -0.06100 -0.03768 -0.05417 0.05128 0.01188 0.01393 0.01248 0.02000 0.01714 1.08446 0.90855 0.31381 0.33626 0.32783 0.98322 0.67578 0.71101 0.69817 0.87825 0.49576 0.50928 0.49917 -0.13474 -0.10286 -0.16021 -0.10769 0.00273 0.00235 0.00390 0.00412 0.00274 1.10428 0.88475 0.22783 0.21797 0.20343 0.75517 0.52708 0.51166 0.49573 0.35969 0.27033 0.21189 0.30477 -0.05172 -0.01990 -0.08012 -0.14918 0.01178 0.01473 0.01029 0.01654 0.01902 1.10449 0.88450 0.23694 0.20784 0.18604 0.76193 0.53202 0.49100 0.46194 0.38984 0.17850 0.05552 0.15356 0.12803 0.17970 0.10000 0.04546 0.02536 0.02089 0.02307 0.02925 0.02740 1.10442 0.88481 0.22522 0.21524 0.19412 0.76152 0.52297 0.50925 0.47758 0.33996 0.15963 0.22003 0.29629 -0.12833 -0.18117 -0.05474 -0.05342 0.01145 0.01412 0.01197 0.01885 0.01881 1.10429 0.88471 0.22276 0.19730 0.22391 0.73914 0.50956 0.48233 0.52921 0.41531 0.21527 0.14271 0.30261 0.14173 0.07404 -0.02263 -0.11924 0.01306 0.01449 0.01308 0.01967 0.02088 1.10437 0.88474 0.22267 0.21795 0.19902 0.75049 0.51362 0.50272 0.47984 0.46517 0.19049 0.25240 0.33279 0.19610 -0.08161 0.03006 0.07489 0.00608 0.01118 0.01001 0.01528 0.01422 1.10439 0.88466 0.22603 0.21830 0.19553 0.75197 0.51368 0.50493 0.47255 0.44975 0.25895 0.20858 0.28772 0.20765 0.11137 0.05334 -0.01478 0.01134 0.00837 0.01136 0.01616 0.01177 0.27114 0.49236 0.02941 -0.02713 0.00581 0.00957 0.00983 0.27074 0.49193 0.02914 -0.03038 0.01358 0.00487 0.00703 1.13191 0.85527 0.15668 0.16041 0.16951 0.58745 0.36600 0.37180 0.38318 0.14947 0.15483 0.12261 0.11264 0.20696 0.02011 0.02009 0.07414 0.02783 0.01330 0.02867 0.01299 0.03033 1.09541 0.89599 0.26230 0.25666 0.26555 0.85685 0.61082 0.60572 0.61628 0.68426 0.40680 0.38225 0.41783 -0.49139 -0.01582 -0.02548 0.02366 0.00561 0.00916 0.00817 0.00773 0.00808 1.10434 0.88491 0.20518 0.21225 0.22090 0.73088 0.48464 0.50015 0.51996 0.51791 0.35474 0.37648 0.37888 0.04619 0.01087 0.00145 -0.03055 0.00991 0.00222 0.00755 0.00256 0.01265 0.27078 0.48967 0.09564 -0.01258 0.00859 0.00884 0.00616 0.27047 0.49126 0.10192 -0.01343 0.01024 0.00702 0.00617 0.27092 0.48789 0.10100 -0.01531 0.00518 0.00775 0.01044 1.10438 0.88489 0.20476 0.21191 0.21842 0.73394 0.48258 0.49934 0.51541 0.51177 0.36141 0.37254 0.36827 0.08197 0.03890 -0.01061 -0.01695 0.00940 0.00415 0.00670 0.00215 0.01307 0.27034 0.48683 0.09006 -0.00768 0.01035 0.00686 0.00614 0.27081 0.49044 0.09749 0.00263 0.00818 0.00893 0.00620 0.27288 0.49011 0.14711 -0.02319 0.00556 0.00797 0.01040 1.10438 0.88481 0.18026 0.23325 0.22327 0.74045 0.45096 0.54830 0.52914 0.53953 0.16411 0.34834 0.30863 0.06349 -0.02245 0.02984 -0.01740 0.00512 0.01553 0.01208 0.01331 0.00949 0.27147 0.47005 0.01482 0.00618 0.00716 0.00613 0.00847 0.27029 0.46952 0.00426 0.00054 0.00491 0.01067 0.00623 0.26967 0.47025 -0.01516 -0.00361 0.00310 0.00944 0.00925 1.10440 0.88478 0.23611 0.20006 0.19946 0.74310 0.55337 0.48702 0.48636 0.53170 0.35997 0.22251 0.23939 0.11018 0.00676 0.00950 -0.01337 0.00750 0.01039 0.01897 0.01117 0.00761 0.27024 0.46859 0.00311 -0.00627 0.00636 0.01069 0.00467 0.27118 0.46994 -0.00237 0.00197 0.00763 0.00445 0.00949 0.26963 0.46619 -0.00940 0.02002 0.01283 0.00415 0.00500 1.10439 0.88471 0.22926 0.21128 0.19867 0.75265 0.51769 0.49776 0.47670 0.45459 0.17335 0.25791 0.32130 0.12703 0.05502 0.05462 0.07075 0.00664 0.01119 0.00927 0.01336 0.01616 0.27148 0.49477 0.03519 -0.02198 0.00534 0.01002 0.00957 1.10445 0.88465 0.23011 0.21114 0.19323 0.75893 0.51749 0.49621 0.46715 0.45679 0.19343 0.27725 0.27271 0.02220 0.04281 0.07031 0.02450 0.01100 0.01141 0.00767 0.01109 0.01730 0.27161 0.49419 0.03181 -0.02731 0.00796 0.01098 0.00561 1.10436 0.88484 0.22474 0.21684 0.19746 0.75686 0.52279 0.50984 0.48477 0.36607 0.20014 0.25773 0.26022 -0.08966 -0.00096 -0.00914 -0.09419 0.01164 0.01445 0.01132 0.01763 0.01881 1.10440 0.88470 0.21784 0.21939 0.20157 0.75272 0.50795 0.50223 0.47907 0.45889 0.22081 0.26779 0.27563 0.02402 0.07576 0.04175 0.02481 0.01100 0.01138 0.00737 0.01215 0.01543 1.10444 0.88466 0.21981 0.21708 0.19874 0.75711 0.50808 0.50224 0.47162 0.45158 0.26457 0.19824 0.27848 0.12199 0.08251 -0.02367 0.05816 0.00983 0.01042 0.00975 0.01595 0.01239 0.27170 0.49543 0.03958 -0.02278 0.00851 0.01066 0.00571 0.27173 0.49536 0.03687 -0.02259 0.01308 0.00464 0.00689 0.25470 0.35955 -0.07039 -0.13417 0.01521 0.00919 0.01670 0.25949 0.53370 0.40303 -0.05428 0.00548 0.00275 0.00223 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H H H C H H H C H C H C C C H H H H 0.089273 -0.007371 -0.290703 0.138205 0.067736 -0.295023 0.199177 0.193835 -0.031329 0.068102 0.153974 -0.223295 0.431435 -0.124215 -0.392477 -0.493630 0.209008 0.213085 -0.156148 0.113561 -0.554077 0.132907 0.126342 0.132134 -0.598405 0.137100 0.115327 0.089171 -0.364456 0.215712 0.233579 0.257064 -0.416935 0.242603 0.237722 0.231569 -0.444299 0.195618 -0.281838 0.205151 0.133441 -0.316665 -0.353989 0.191192 0.194011 0.549224 -0.152403 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 33 37 39 41 42 43 C C C C C C C O C C C C C C B N C C C C C C C C C 0.089273 0.191806 -0.096869 0.138205 0.067736 -0.295023 -0.031329 0.068102 0.153974 -0.223295 0.431435 -0.124215 -0.183468 -0.280545 -0.308551 0.662785 -0.162694 -0.256807 0.341899 0.294959 -0.248681 -0.076687 0.133441 -0.125473 -0.159978 -0.00000 392.907 44.052 371.183 75.610 -99.848 293.106 368.520 34.614 344.662 57.971 -78.576 287.225 -2.0365 -0.0005 -0.0004 -0.0003 6.5245 8.7585 40.2656 48.0428 55.4843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8974 47.9235 55.4245 86.2956 90.1063 97.3927 129.6565 170.6483 192.4182 207.5258 214.2704 239.5042 241.2309 247.8273 254.1993 277.9906 284.0077 290.3620 297.7377 326.4089 370.0235 382.3542 408.6980 426.8561 430.7642 444.3700 475.0414 488.4359 493.2023 510.4876 528.9366 560.5148 584.3922 593.2148 626.4587 628.1220 642.2396 657.6641 668.1551 681.3379 713.1647 729.1600 745.4175 758.0959 766.4375 787.9330 794.5669 796.3047 806.0164 818.2425 849.0049 852.7187 869.0484 869.8081 910.4687 947.3428 949.9436 976.2690 990.0600 997.4573 1004.2261 1006.5339 1014.8098 1026.1515 1032.7979 1080.9590 1097.7237 1122.1190 1124.5861 1159.4643 1171.7804 1174.9635 1180.0863 1185.3003 1196.9597 1217.0035 1220.1463 1247.1132 1250.5650 1262.8299 1282.1488 1297.9313 1307.2351 1313.9761 1324.0130 1360.7946 1391.5740 1420.3733 1451.0230 1453.9190 1462.0375 1463.8841 1465.4820 1468.3687 1469.7469 1478.6311 1484.3986 1485.7783 1487.1592 1490.3854 1494.3604 1502.7918 1508.0742 1512.5273 1522.4777 1541.8319 1552.5764 1578.1908 1659.1899 1663.2004 1676.3531 1687.0335 1718.7997 2159.6450 2977.6099 2981.8989 3034.1004 3041.0482 3043.5745 3053.0167 3086.4352 3091.2990 3173.9586 3181.6784 3184.2118 3189.2437 3191.6290 3191.8083 3197.6560 3200.1256 3200.2997 3201.7007 3203.5121 3215.9256 3310.4223 4.0704 3.7436 2.9292 3.1432 4.0091 3.3356 3.7905 3.1223 2.7616 1.5992 1.9553 3.3830 3.7705 1.1844 1.0921 1.3842 3.7200 2.0141 4.6367 3.0718 2.9459 4.0051 6.6920 4.2821 5.0147 3.8461 3.6644 4.1619 4.0046 3.7666 3.7377 4.2943 3.7431 4.8786 4.7439 4.8574 6.7254 3.5081 6.4152 4.3093 3.4671 4.4136 1.2184 2.8497 2.8964 3.1126 2.0966 3.0502 1.7820 1.5467 4.2637 1.6637 2.2891 2.6436 1.5359 3.6352 2.0726 1.3072 3.0647 1.3388 1.3605 1.3448 3.6249 1.9605 2.1212 1.1624 1.7419 2.6626 2.2924 1.7473 1.4603 1.7160 1.3729 1.8454 1.9422 1.7136 3.1329 1.7375 1.9900 1.7040 1.8939 1.2888 1.3349 2.3532 3.0143 6.1880 4.0430 5.4236 1.8096 1.1328 1.6203 2.2473 2.7312 2.4285 1.2680 1.0977 1.0720 1.0643 1.2621 1.3010 1.7773 1.9024 1.0703 1.0490 1.3043 3.1582 3.2625 4.2360 7.1036 9.1691 6.6048 8.1860 8.3141 1.0792 1.0383 1.0351 1.0966 1.0972 1.0994 1.0983 1.0310 1.0311 1.0867 1.0870 1.0877 1.1083 1.0949 1.1081 1.1070 1.0931 1.0967 1.1050 1.0960 1.0964 1.0781 0.0038 0.0051 0.0053 0.0138 0.0192 0.0186 0.0375 0.0536 0.0602 0.0406 0.0529 0.1143 0.1293 0.0429 0.0416 0.0630 0.1768 0.1001 0.2422 0.1928 0.2376 0.3450 0.6586 0.4597 0.5482 0.4475 0.4872 0.5850 0.5739 0.5783 0.6161 0.7949 0.7532 1.0115 1.0969 1.1291 1.6344 0.8940 1.6874 1.1786 1.0389 1.3826 0.3989 0.9649 1.0025 1.1386 0.7799 1.1395 0.6821 0.6101 1.8108 0.7128 1.0186 1.1784 0.7501 1.9222 1.1020 0.7341 1.7700 0.7848 0.8084 0.8027 2.1994 1.2163 1.3331 0.8003 1.2367 1.9753 1.7082 1.3840 1.1814 1.3958 1.1264 1.5276 1.6395 1.4954 2.7480 1.5921 1.8337 1.6010 1.8343 1.2792 1.3440 2.3938 3.1133 6.7513 4.6128 6.4467 2.2448 1.4109 2.0406 2.8375 3.4560 3.0850 1.6138 1.4140 1.3916 1.3842 1.6446 1.7026 2.3384 2.5313 1.4342 1.4140 1.7813 4.4234 4.6334 6.2162 11.5219 14.9440 10.9356 13.7267 14.4716 2.9656 5.4238 5.4227 5.9478 5.9785 6.0002 6.0314 5.7866 5.8056 6.4501 6.4831 6.4980 6.6420 6.5711 6.6510 6.6690 6.5956 6.6178 6.6737 6.6272 6.6811 6.9612 0.3724 6.5803 5.1871 4.7005 0.7613 16.2573 0.3038 6.7157 0.4281 1.6045 0.1583 6.3988 5.5885 0.3218 0.1132 2.1800 0.8115 0.6071 0.0540 0.3389 1.1806 4.1285 0.3691 1.1254 1.0291 1.1331 10.3948 2.3528 1.0911 1.8787 3.5487 0.3666 38.6349 8.5582 2.8260 2.2154 6.2698 7.0336 3.3396 0.9859 1.2364 0.9657 7.1978 1.2543 3.3985 0.7631 0.1906 2.2353 1.0324 7.0781 6.2100 0.2422 79.9805 66.6140 1.7988 24.4580 6.1259 0.5479 3.9549 0.0228 0.2691 0.1765 22.2585 0.9968 13.2705 1.8322 78.1401 65.7866 118.4314 59.5126 12.0393 33.8943 12.5009 0.8175 2.9799 9.2529 12.6787 21.5370 2.8530 4.7340 19.5048 33.9544 37.8740 89.7446 45.1332 137.3751 71.3870 98.2885 10.4449 1.8420 24.7042 14.8807 49.2564 12.1312 2.7065 8.2767 3.2926 1.2682 2.5788 9.3712 5.8374 146.7588 18.4028 20.0709 19.8596 95.3561 53.5296 20.3965 17.8937 10.4576 1.7545 125.2365 14.2700 535.3680 102.2935 88.5669 77.8601 143.7846 101.7510 118.1327 9.4540 8.3670 5.5070 0.9039 4.9841 7.6119 45.4806 1.7301 2.7708 1.9291 34.0712 2.5733 29.7730 12.4574 263.5581 -0.01 0.02 0.04 0.00 0.01 0.02 -0.01 0.02 0.03 -0.02 0.03 0.05 -0.04 0.05 0.08 -0.04 0.06 0.10 0.02 -0.02 -0.02 0.00 0.01 0.01 -0.03 0.03 0.05 -0.08 0.10 0.16 -0.01 0.01 0.02 -0.03 0.03 0.06 0.03 -0.05 -0.06 -0.00 -0.00 -0.00 0.05 -0.07 -0.10 0.04 -0.05 -0.08 0.08 -0.11 -0.16 0.05 -0.07 -0.11 0.04 -0.04 -0.02 -0.02 0.01 0.01 0.15 -0.18 -0.15 0.20 -0.23 -0.19 0.16 -0.12 -0.28 0.19 -0.29 -0.08 -0.00 0.09 -0.11 0.01 0.16 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